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 2dp3_1_A DATA FIRST_RESID 2 DATA SEQUENCE PARRPFIGGN FKCNGSLDFI KSHVAAIAAH KIPDSVDVVI APSAVHLSTA DATA SEQUENCE IAANTSKQLR IAAQNVYLEG NGAWTGETSV EMLQDMGLKH VIVGHSERRR DATA SEQUENCE IMGETDEQSA KKAKRALEKG MTVIFCVGET LDERKANRTM EVNIAQLEAL DATA SEQUENCE GKELGESKML WKEVVIAYEP VWSIGTGVVA TPEQAEEVHV GLRKWFVEKV DATA SEQUENCE AAEGAQHIRI IYGGSANGSN CEKLGQCPNI DGFLVGGASL KPEFMTMIDI DATA SEQUENCE LTKTR 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 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 3 A N 1.828 124.679 122.820 0.051 0.000 3.944 3 A HA 0.984 5.304 4.320 0.001 0.000 0.151 3 A C -0.400 177.235 177.584 0.085 0.000 1.301 3 A CA -0.289 51.777 52.037 0.050 0.000 1.020 3 A CB 0.816 19.839 19.000 0.037 0.000 1.627 3 A HN 0.356 nan 8.150 nan 0.000 0.661 4 R N -1.779 118.760 120.500 0.065 0.000 2.692 4 R HA 0.432 4.773 4.340 0.001 0.000 0.269 4 R C -0.947 175.389 176.300 0.060 0.000 1.030 4 R CA -0.597 55.546 56.100 0.071 0.000 0.882 4 R CB 1.531 31.865 30.300 0.057 0.000 1.250 4 R HN 0.677 nan 8.270 nan 0.000 0.465 5 R N 2.380 122.922 120.500 0.070 0.000 2.248 5 R HA 0.293 4.634 4.340 0.001 0.000 0.328 5 R C -2.172 174.182 176.300 0.090 0.000 1.067 5 R CA -1.504 54.639 56.100 0.072 0.000 0.924 5 R CB 0.579 30.929 30.300 0.083 0.000 1.013 5 R HN 0.281 nan 8.270 nan 0.000 0.454 6 P HA -0.069 nan 4.420 nan 0.000 0.267 6 P C -1.302 176.068 177.300 0.117 0.000 1.201 6 P CA 0.377 63.506 63.100 0.048 0.000 0.775 6 P CB 0.325 32.022 31.700 -0.005 0.000 0.854 7 F N 2.862 122.772 119.950 -0.066 0.000 2.574 7 F HA 0.636 5.164 4.527 0.001 0.000 0.313 7 F C -1.366 174.407 175.800 -0.044 0.000 1.130 7 F CA -0.845 57.138 58.000 -0.029 0.000 0.936 7 F CB 1.115 40.120 39.000 0.008 0.000 1.219 7 F HN 0.130 nan 8.300 nan 0.000 0.445 8 I N 5.391 125.791 120.570 -0.284 0.000 2.512 8 I HA 0.711 4.882 4.170 0.001 0.000 0.287 8 I C -0.976 175.097 176.117 -0.074 0.000 1.069 8 I CA -0.363 60.930 61.300 -0.012 0.000 1.056 8 I CB 1.458 39.453 38.000 -0.008 0.000 1.229 8 I HN 0.725 nan 8.210 nan 0.000 0.429 9 G N 4.225 113.185 108.800 0.266 0.000 2.452 9 G HA2 0.646 4.606 3.960 0.001 0.000 0.324 9 G HA3 0.646 4.606 3.960 0.001 0.000 0.324 9 G C -0.793 174.303 174.900 0.327 0.000 1.214 9 G CA -0.826 44.436 45.100 0.270 0.000 0.947 9 G HN 0.797 nan 8.290 nan 0.000 0.478 10 G N 0.511 109.393 108.800 0.137 0.000 2.588 10 G HA2 0.386 4.347 3.960 0.001 0.000 0.312 10 G HA3 0.386 4.347 3.960 0.001 0.000 0.312 10 G C -0.636 174.218 174.900 -0.077 0.000 1.257 10 G CA -0.606 44.437 45.100 -0.095 0.000 0.994 10 G HN 0.537 nan 8.290 nan 0.000 0.498 11 N N 2.693 121.423 118.700 0.049 0.000 2.437 11 N HA 0.211 4.951 4.740 0.001 0.000 0.243 11 N C 0.715 176.338 175.510 0.189 0.000 1.041 11 N CA -1.054 52.021 53.050 0.041 0.000 0.940 11 N CB 0.365 38.877 38.487 0.040 0.000 1.133 11 N HN 0.201 nan 8.380 nan 0.000 0.506 12 F N 3.071 122.997 119.950 -0.041 0.000 2.407 12 F HA 0.092 4.620 4.527 0.001 0.000 0.299 12 F C 1.444 177.219 175.800 -0.042 0.000 1.097 12 F CA 0.227 58.219 58.000 -0.013 0.000 1.422 12 F CB -0.758 38.282 39.000 0.068 0.000 1.067 12 F HN 0.493 nan 8.300 nan 0.000 0.539 13 K N -1.421 119.045 120.400 0.110 0.000 1.705 13 K HA -0.339 3.982 4.320 0.001 0.000 0.508 13 K C 0.185 176.799 176.600 0.023 0.000 1.840 13 K CA 1.028 57.307 56.287 -0.013 0.000 0.816 13 K CB -1.434 31.029 32.500 -0.062 0.000 1.348 13 K HN 0.208 nan 8.250 nan 0.000 0.681 14 C N 3.415 122.703 119.300 -0.020 0.000 2.615 14 C HA 0.270 4.731 4.460 0.001 0.000 0.503 14 C C -0.600 174.384 174.990 -0.009 0.000 1.039 14 C CA -0.277 58.732 59.018 -0.015 0.000 1.226 14 C CB -2.299 25.418 27.740 -0.039 0.000 1.447 14 C HN 0.349 nan 8.230 nan 0.000 0.572 15 N N 1.392 120.112 118.700 0.033 0.000 2.416 15 N HA 0.698 5.438 4.740 0.001 0.000 0.276 15 N C -0.426 175.114 175.510 0.051 0.000 1.261 15 N CA 0.428 53.456 53.050 -0.037 0.000 0.790 15 N CB 2.134 40.530 38.487 -0.152 0.000 1.554 15 N HN 0.791 nan 8.380 nan 0.000 0.481 16 G N 0.151 108.896 108.800 -0.091 0.000 2.617 16 G HA2 0.008 3.969 3.960 0.001 0.000 0.686 16 G HA3 0.008 3.969 3.960 0.001 0.000 0.686 16 G C -0.802 174.178 174.900 0.134 0.000 1.214 16 G CA -0.304 44.807 45.100 0.018 0.000 0.796 16 G HN 0.821 nan 8.290 nan 0.000 0.654 17 S N -0.123 115.611 115.700 0.057 0.000 2.715 17 S HA 0.775 5.246 4.470 0.001 0.000 0.307 17 S C 1.489 176.014 174.600 -0.125 0.000 1.119 17 S CA -0.323 57.889 58.200 0.020 0.000 0.937 17 S CB 1.783 65.006 63.200 0.038 0.000 1.150 17 S HN 1.032 nan 8.310 nan 0.000 0.521 18 L N 0.487 121.658 121.223 -0.087 0.000 2.042 18 L HA -0.111 4.229 4.340 0.001 0.000 0.210 18 L C 1.922 178.756 176.870 -0.060 0.000 1.076 18 L CA 1.559 56.335 54.840 -0.107 0.000 0.749 18 L CB -0.670 41.380 42.059 -0.015 0.000 0.893 18 L HN 0.679 nan 8.230 nan 0.000 0.432 19 D N -0.380 120.016 120.400 -0.008 0.000 2.144 19 D HA -0.200 4.441 4.640 0.001 0.000 0.200 19 D C 1.895 178.203 176.300 0.014 0.000 0.978 19 D CA 1.107 55.111 54.000 0.005 0.000 0.833 19 D CB -0.164 40.650 40.800 0.024 0.000 0.961 19 D HN 0.220 nan 8.370 nan 0.000 0.470 20 F N 1.556 121.453 119.950 -0.089 0.000 2.102 20 F HA -0.166 4.362 4.527 0.001 0.000 0.298 20 F C 2.039 177.803 175.800 -0.061 0.000 1.105 20 F CA 0.947 58.890 58.000 -0.095 0.000 1.239 20 F CB -0.123 38.790 39.000 -0.144 0.000 0.991 20 F HN -0.179 nan 8.300 nan 0.000 0.474 21 I N 0.887 121.362 120.570 -0.157 0.000 2.163 21 I HA -0.296 3.875 4.170 0.001 0.000 0.243 21 I C 2.280 178.308 176.117 -0.149 0.000 1.085 21 I CA 1.549 62.752 61.300 -0.161 0.000 1.347 21 I CB -1.379 36.552 38.000 -0.115 0.000 1.044 21 I HN 0.221 nan 8.210 nan 0.000 0.408 22 K N 0.891 121.224 120.400 -0.112 0.000 2.009 22 K HA -0.174 4.147 4.320 0.001 0.000 0.210 22 K C 2.278 178.818 176.600 -0.099 0.000 1.049 22 K CA 2.162 58.402 56.287 -0.078 0.000 0.929 22 K CB -0.260 32.210 32.500 -0.049 0.000 0.714 22 K HN 0.423 nan 8.250 nan 0.000 0.440 23 S N 0.373 115.997 115.700 -0.126 0.000 2.355 23 S HA -0.206 4.264 4.470 0.001 0.000 0.222 23 S C 2.075 176.585 174.600 -0.150 0.000 1.031 23 S CA 1.385 59.516 58.200 -0.115 0.000 0.993 23 S CB -0.584 62.563 63.200 -0.088 0.000 0.859 23 S HN 0.350 nan 8.310 nan 0.000 0.453 24 H N 1.476 120.267 119.070 -0.464 0.000 2.357 24 H HA 0.109 4.666 4.556 0.001 0.000 0.301 24 H C 1.935 177.126 175.328 -0.227 0.000 1.082 24 H CA 1.716 57.466 56.048 -0.498 0.000 1.342 24 H CB -0.672 28.409 29.762 -1.135 0.000 1.389 24 H HN 0.242 nan 8.280 nan 0.000 0.511 25 V N 0.600 120.393 119.914 -0.202 0.000 2.407 25 V HA -0.243 3.877 4.120 0.001 0.000 0.248 25 V C 2.713 178.741 176.094 -0.109 0.000 1.055 25 V CA 1.583 63.808 62.300 -0.125 0.000 1.049 25 V CB -1.236 30.564 31.823 -0.037 0.000 0.662 25 V HN 0.656 nan 8.190 nan 0.000 0.455 26 A N 0.086 122.851 122.820 -0.092 0.000 1.902 26 A HA -0.137 4.184 4.320 0.001 0.000 0.217 26 A C 2.429 179.982 177.584 -0.052 0.000 1.181 26 A CA 2.134 54.137 52.037 -0.058 0.000 0.623 26 A CB -0.785 18.188 19.000 -0.046 0.000 0.818 26 A HN 0.571 nan 8.150 nan 0.000 0.443 27 A N -0.218 122.557 122.820 -0.075 0.000 1.933 27 A HA -0.049 4.272 4.320 0.001 0.000 0.218 27 A C 2.119 179.681 177.584 -0.036 0.000 1.175 27 A CA 1.487 53.498 52.037 -0.043 0.000 0.628 27 A CB -0.559 18.421 19.000 -0.032 0.000 0.814 27 A HN 0.510 nan 8.150 nan 0.000 0.444 28 I N -0.368 120.137 120.570 -0.108 0.000 2.202 28 I HA -0.228 3.943 4.170 0.001 0.000 0.242 28 I C 2.931 179.067 176.117 0.031 0.000 1.091 28 I CA 1.015 62.291 61.300 -0.040 0.000 1.368 28 I CB -0.365 37.595 38.000 -0.067 0.000 1.058 28 I HN 0.335 nan 8.210 nan 0.000 0.410 29 A N 0.737 123.556 122.820 -0.002 0.000 2.019 29 A HA -0.104 4.217 4.320 0.001 0.000 0.219 29 A C 2.405 180.003 177.584 0.023 0.000 1.164 29 A CA 1.701 53.745 52.037 0.010 0.000 0.644 29 A CB -0.637 18.358 19.000 -0.009 0.000 0.805 29 A HN 0.447 nan 8.150 nan 0.000 0.449 30 A N -1.464 121.373 122.820 0.029 0.000 2.167 30 A HA 0.119 4.440 4.320 0.001 0.000 0.214 30 A C 0.997 178.611 177.584 0.049 0.000 1.151 30 A CA 0.552 52.606 52.037 0.028 0.000 0.735 30 A CB -0.522 18.491 19.000 0.023 0.000 0.802 30 A HN 0.643 nan 8.150 nan 0.000 0.467 31 H N 0.127 119.185 119.070 -0.020 0.000 2.562 31 H HA 0.444 5.001 4.556 0.001 0.000 0.352 31 H C 0.211 175.525 175.328 -0.024 0.000 1.125 31 H CA -0.194 55.842 56.048 -0.020 0.000 1.379 31 H CB 0.645 30.395 29.762 -0.021 0.000 1.464 31 H HN 0.103 nan 8.280 nan 0.000 0.563 32 K N 4.423 124.566 120.400 -0.428 0.000 2.378 32 K HA 0.175 4.496 4.320 0.001 0.000 0.288 32 K C -1.140 175.393 176.600 -0.111 0.000 1.057 32 K CA 0.274 56.419 56.287 -0.236 0.000 0.971 32 K CB -0.268 32.073 32.500 -0.264 0.000 0.975 32 K HN 0.520 nan 8.250 nan 0.000 0.475 33 I N 8.411 128.963 120.570 -0.031 0.000 2.382 33 I HA 0.304 4.475 4.170 0.001 0.000 0.286 33 I C -1.880 174.225 176.117 -0.019 0.000 1.002 33 I CA -2.496 58.805 61.300 0.001 0.000 1.135 33 I CB 1.656 39.660 38.000 0.007 0.000 1.288 33 I HN 0.651 nan 8.210 nan 0.000 0.448 34 P HA 0.048 nan 4.420 nan 0.000 0.269 34 P C -0.392 176.898 177.300 -0.016 0.000 1.215 34 P CA -0.054 63.035 63.100 -0.018 0.000 0.780 34 P CB 1.220 32.911 31.700 -0.014 0.000 0.898 35 D N 0.196 120.590 120.400 -0.011 0.000 2.363 35 D HA -0.067 4.574 4.640 0.001 0.000 0.226 35 D C 1.567 177.866 176.300 -0.001 0.000 1.020 35 D CA 0.924 54.921 54.000 -0.006 0.000 0.892 35 D CB -0.038 40.761 40.800 -0.002 0.000 0.900 35 D HN 0.428 nan 8.370 nan 0.000 0.531 36 S N -0.613 115.085 115.700 -0.003 0.000 2.558 36 S HA 0.105 4.575 4.470 0.001 0.000 0.217 36 S C 0.706 175.308 174.600 0.002 0.000 0.975 36 S CA -0.280 57.922 58.200 0.004 0.000 0.912 36 S CB 0.441 63.643 63.200 0.004 0.000 0.776 36 S HN -0.102 nan 8.310 nan 0.000 0.526 37 V N 2.240 122.146 119.914 -0.013 0.000 2.709 37 V HA 0.410 4.531 4.120 0.001 0.000 0.308 37 V C -1.223 174.831 176.094 -0.068 0.000 1.062 37 V CA -1.062 61.220 62.300 -0.031 0.000 0.901 37 V CB 1.930 33.726 31.823 -0.046 0.000 1.003 37 V HN 0.184 nan 8.190 nan 0.000 0.425 38 D N 2.881 123.224 120.400 -0.095 0.000 2.312 38 D HA 0.433 5.073 4.640 0.001 0.000 0.252 38 D C -0.517 175.523 176.300 -0.432 0.000 1.150 38 D CA 0.193 54.067 54.000 -0.211 0.000 0.870 38 D CB 1.927 42.642 40.800 -0.142 0.000 1.153 38 D HN 0.244 nan 8.370 nan 0.000 0.457 39 V N 3.076 122.783 119.914 -0.344 0.000 2.483 39 V HA 0.415 4.536 4.120 0.001 0.000 0.297 39 V C 0.014 175.933 176.094 -0.292 0.000 1.027 39 V CA -0.728 61.393 62.300 -0.298 0.000 0.855 39 V CB 2.021 33.760 31.823 -0.140 0.000 0.995 39 V HN 0.246 nan 8.190 nan 0.000 0.424 40 V N 5.950 125.682 119.914 -0.303 0.000 2.789 40 V HA 0.637 4.757 4.120 0.001 0.000 0.311 40 V C -0.483 175.546 176.094 -0.108 0.000 1.073 40 V CA -0.648 61.497 62.300 -0.258 0.000 0.921 40 V CB 2.216 33.815 31.823 -0.374 0.000 1.009 40 V HN 0.837 nan 8.190 nan 0.000 0.426 41 I N 0.733 121.197 120.570 -0.177 0.000 2.608 41 I HA 0.988 5.159 4.170 0.001 0.000 0.295 41 I C -0.172 175.693 176.117 -0.421 0.000 1.049 41 I CA -0.939 60.155 61.300 -0.344 0.000 1.063 41 I CB 2.332 40.070 38.000 -0.437 0.000 1.248 41 I HN 0.632 nan 8.210 nan 0.000 0.424 42 A N 6.680 129.177 122.820 -0.538 0.000 2.536 42 A HA 0.702 5.023 4.320 0.001 0.000 0.329 42 A C -2.641 174.663 177.584 -0.467 0.000 1.321 42 A CA -1.540 50.276 52.037 -0.369 0.000 0.804 42 A CB 0.010 18.917 19.000 -0.156 0.000 1.126 42 A HN 0.607 nan 8.150 nan 0.000 0.480 43 P HA 0.155 nan 4.420 nan 0.000 0.276 43 P C 0.447 177.767 177.300 0.033 0.000 1.261 43 P CA -0.122 62.916 63.100 -0.103 0.000 0.800 43 P CB 0.955 32.687 31.700 0.053 0.000 1.066 44 S N -0.512 115.270 115.700 0.136 0.000 2.579 44 S HA 0.234 4.704 4.470 0.001 0.000 0.275 44 S C 1.781 176.353 174.600 -0.046 0.000 1.345 44 S CA 0.127 58.324 58.200 -0.006 0.000 1.031 44 S CB -0.168 62.968 63.200 -0.106 0.000 0.892 44 S HN 0.486 nan 8.310 nan 0.000 0.529 45 A N 3.449 126.231 122.820 -0.063 0.000 1.884 45 A HA -0.161 4.160 4.320 0.001 0.000 0.219 45 A C 2.234 179.791 177.584 -0.045 0.000 1.197 45 A CA 2.548 54.560 52.037 -0.041 0.000 0.637 45 A CB -1.645 17.333 19.000 -0.038 0.000 0.827 45 A HN 1.564 nan 8.150 nan 0.000 0.450 46 V N -3.125 116.717 119.914 -0.120 0.000 3.026 46 V HA -0.187 3.934 4.120 0.001 0.000 0.265 46 V C 1.643 177.756 176.094 0.031 0.000 1.121 46 V CA 2.294 64.543 62.300 -0.084 0.000 1.142 46 V CB -1.605 30.136 31.823 -0.137 0.000 0.730 46 V HN 0.735 nan 8.190 nan 0.000 0.503 47 H N -1.376 117.722 119.070 0.046 0.000 2.622 47 H HA 0.280 4.837 4.556 0.001 0.000 0.269 47 H C 1.873 177.227 175.328 0.043 0.000 0.977 47 H CA -0.067 56.017 56.048 0.060 0.000 1.179 47 H CB 0.592 30.417 29.762 0.105 0.000 1.458 47 H HN 0.300 nan 8.280 nan 0.000 0.531 48 L N 0.648 121.949 121.223 0.130 0.000 1.997 48 L HA -0.242 4.099 4.340 0.001 0.000 0.216 48 L C 2.315 179.221 176.870 0.060 0.000 1.074 48 L CA 1.597 56.479 54.840 0.070 0.000 0.763 48 L CB -0.848 41.235 42.059 0.040 0.000 0.890 48 L HN 0.171 nan 8.230 nan 0.000 0.434 49 S N -1.526 114.210 115.700 0.061 0.000 2.368 49 S HA -0.188 4.283 4.470 0.001 0.000 0.225 49 S C 1.867 176.494 174.600 0.045 0.000 1.030 49 S CA 1.691 59.919 58.200 0.047 0.000 0.999 49 S CB -0.374 62.852 63.200 0.044 0.000 0.844 49 S HN 0.539 nan 8.310 nan 0.000 0.459 50 T N 2.212 116.803 114.554 0.062 0.000 2.746 50 T HA -0.027 4.324 4.350 0.001 0.000 0.267 50 T C 2.113 176.831 174.700 0.030 0.000 1.039 50 T CA 1.200 63.326 62.100 0.043 0.000 1.142 50 T CB -0.440 68.455 68.868 0.045 0.000 0.866 50 T HN 0.461 nan 8.240 nan 0.000 0.444 51 A N 1.073 123.920 122.820 0.045 0.000 1.898 51 A HA 0.019 4.339 4.320 0.001 0.000 0.216 51 A C 2.269 179.859 177.584 0.010 0.000 1.181 51 A CA 1.084 53.138 52.037 0.029 0.000 0.620 51 A CB -0.728 18.292 19.000 0.034 0.000 0.819 51 A HN 0.509 nan 8.150 nan 0.000 0.442 52 I N -0.139 120.440 120.570 0.015 0.000 2.226 52 I HA -0.298 3.872 4.170 0.001 0.000 0.245 52 I C 2.967 179.089 176.117 0.008 0.000 1.100 52 I CA 1.115 62.421 61.300 0.010 0.000 1.374 52 I CB -0.327 37.682 38.000 0.016 0.000 1.057 52 I HN 0.357 nan 8.210 nan 0.000 0.413 53 A N 0.594 123.420 122.820 0.011 0.000 1.933 53 A HA -0.138 4.183 4.320 0.001 0.000 0.218 53 A C 2.440 180.025 177.584 0.001 0.000 1.175 53 A CA 1.883 53.925 52.037 0.007 0.000 0.628 53 A CB -0.735 18.271 19.000 0.010 0.000 0.814 53 A HN 0.446 nan 8.150 nan 0.000 0.444 54 A N -0.436 122.383 122.820 -0.003 0.000 2.123 54 A HA 0.034 4.355 4.320 0.001 0.000 0.214 54 A C 1.117 178.693 177.584 -0.014 0.000 1.152 54 A CA 0.669 52.699 52.037 -0.012 0.000 0.728 54 A CB -0.493 18.495 19.000 -0.020 0.000 0.814 54 A HN 0.477 nan 8.150 nan 0.000 0.464 55 N N 1.317 120.010 118.700 -0.010 0.000 2.421 55 N HA 0.075 4.816 4.740 0.001 0.000 0.260 55 N C 0.845 176.351 175.510 -0.008 0.000 1.173 55 N CA 0.868 53.911 53.050 -0.012 0.000 0.960 55 N CB 0.449 38.928 38.487 -0.013 0.000 1.273 55 N HN 0.252 nan 8.380 nan 0.000 0.497 56 T N -0.736 113.813 114.554 -0.008 0.000 3.107 56 T HA 0.112 4.463 4.350 0.001 0.000 0.249 56 T C 0.776 175.473 174.700 -0.005 0.000 1.096 56 T CA -0.466 61.631 62.100 -0.006 0.000 1.012 56 T CB -0.141 68.723 68.868 -0.006 0.000 0.977 56 T HN 0.283 nan 8.240 nan 0.000 0.527 57 S N 0.577 116.274 115.700 -0.005 0.000 2.584 57 S HA 0.308 4.779 4.470 0.001 0.000 0.273 57 S C 1.022 175.620 174.600 -0.004 0.000 1.311 57 S CA -0.739 57.459 58.200 -0.004 0.000 1.034 57 S CB 0.960 64.158 63.200 -0.002 0.000 0.939 57 S HN 0.425 nan 8.310 nan 0.000 0.513 58 K N 2.414 122.811 120.400 -0.005 0.000 2.361 58 K HA 0.042 4.362 4.320 0.001 0.000 0.196 58 K C 1.603 178.201 176.600 -0.003 0.000 1.039 58 K CA 0.659 56.945 56.287 -0.002 0.000 1.001 58 K CB 0.076 32.575 32.500 -0.002 0.000 0.795 58 K HN 0.505 nan 8.250 nan 0.000 0.495 59 Q N 0.389 120.184 119.800 -0.008 0.000 2.304 59 Q HA 0.095 4.435 4.340 0.001 0.000 0.204 59 Q C 0.142 176.124 176.000 -0.029 0.000 0.936 59 Q CA 0.036 55.830 55.803 -0.015 0.000 0.878 59 Q CB 0.132 28.859 28.738 -0.019 0.000 0.983 59 Q HN 0.075 nan 8.270 nan 0.000 0.516 60 L N 2.046 123.253 121.223 -0.027 0.000 2.540 60 L HA 0.058 4.399 4.340 0.001 0.000 0.276 60 L C -0.580 176.259 176.870 -0.053 0.000 1.212 60 L CA 0.635 55.450 54.840 -0.040 0.000 0.893 60 L CB 0.349 42.397 42.059 -0.017 0.000 1.138 60 L HN 0.013 nan 8.230 nan 0.000 0.491 61 R N 5.551 125.990 120.500 -0.102 0.000 2.740 61 R HA 0.566 4.907 4.340 0.001 0.000 0.282 61 R C -0.858 175.366 176.300 -0.125 0.000 0.969 61 R CA -0.793 55.245 56.100 -0.103 0.000 0.918 61 R CB 1.521 31.720 30.300 -0.168 0.000 1.175 61 R HN 0.656 nan 8.270 nan 0.000 0.464 62 I N 1.269 121.801 120.570 -0.062 0.000 2.437 62 I HA 0.529 4.700 4.170 0.001 0.000 0.298 62 I C 0.232 176.337 176.117 -0.020 0.000 0.984 62 I CA -0.618 60.642 61.300 -0.068 0.000 1.214 62 I CB 1.842 39.818 38.000 -0.040 0.000 1.365 62 I HN 0.547 nan 8.210 nan 0.000 0.469 63 A N 4.289 127.081 122.820 -0.046 0.000 2.479 63 A HA 0.937 5.258 4.320 0.001 0.000 0.296 63 A C -0.835 176.746 177.584 -0.005 0.000 1.121 63 A CA -0.641 51.413 52.037 0.029 0.000 0.743 63 A CB 1.603 20.645 19.000 0.069 0.000 1.323 63 A HN 0.755 nan 8.150 nan 0.000 0.415 64 A N -0.549 122.288 122.820 0.029 0.000 2.306 64 A HA 0.594 4.915 4.320 0.001 0.000 0.330 64 A C 0.305 177.894 177.584 0.009 0.000 1.146 64 A CA -0.445 51.599 52.037 0.010 0.000 0.827 64 A CB 0.684 19.698 19.000 0.024 0.000 1.178 64 A HN 0.830 nan 8.150 nan 0.000 0.490 65 Q N 0.066 119.860 119.800 -0.010 0.000 2.425 65 Q HA 0.107 4.448 4.340 0.001 0.000 0.204 65 Q C 0.210 176.210 176.000 -0.001 0.000 0.933 65 Q CA 0.400 56.193 55.803 -0.016 0.000 0.939 65 Q CB 0.228 28.938 28.738 -0.048 0.000 1.044 65 Q HN 0.760 nan 8.270 nan 0.000 0.513 66 N N -1.246 117.461 118.700 0.012 0.000 3.322 66 N HA 0.342 5.082 4.740 0.001 0.000 0.233 66 N C -2.226 173.306 175.510 0.036 0.000 1.399 66 N CA -0.386 52.678 53.050 0.024 0.000 0.894 66 N CB 1.884 40.381 38.487 0.015 0.000 1.440 66 N HN -0.096 nan 8.380 nan 0.000 0.503 67 V N 1.609 121.554 119.914 0.052 0.000 3.147 67 V HA 0.456 4.577 4.120 0.001 0.000 0.299 67 V C -1.498 174.661 176.094 0.109 0.000 1.302 67 V CA -0.553 61.787 62.300 0.067 0.000 1.015 67 V CB 1.742 33.591 31.823 0.043 0.000 1.086 67 V HN 0.750 nan 8.190 nan 0.000 0.437 68 Y N 4.361 124.627 120.300 -0.058 0.000 2.289 68 Y HA 0.504 5.054 4.550 0.001 0.000 0.332 68 Y C 1.024 176.838 175.900 -0.144 0.000 1.324 68 Y CA -0.096 57.938 58.100 -0.110 0.000 1.478 68 Y CB 1.491 39.864 38.460 -0.146 0.000 1.378 68 Y HN 0.612 nan 8.280 nan 0.000 0.558 69 L N 0.091 120.813 121.223 -0.834 0.000 2.791 69 L HA 0.507 4.848 4.340 0.001 0.000 0.239 69 L C -0.662 175.808 176.870 -0.666 0.000 1.203 69 L CA 0.095 54.558 54.840 -0.629 0.000 1.002 69 L CB 0.004 41.734 42.059 -0.548 0.000 1.295 69 L HN 0.384 nan 8.230 nan 0.000 0.504 70 E N 0.631 120.405 120.200 -0.709 0.000 2.392 70 E HA 0.579 4.930 4.350 0.001 0.000 0.269 70 E C -0.135 176.349 176.600 -0.193 0.000 0.924 70 E CA -0.343 55.727 56.400 -0.551 0.000 0.784 70 E CB 2.423 31.410 29.700 -1.189 0.000 1.292 70 E HN 0.165 nan 8.360 nan 0.000 0.447 71 G N 0.424 109.218 108.800 -0.009 0.000 2.494 71 G HA2 0.133 4.094 3.960 0.001 0.000 0.270 71 G HA3 0.133 4.094 3.960 0.001 0.000 0.270 71 G C 0.001 175.063 174.900 0.271 0.000 1.423 71 G CA -0.599 44.563 45.100 0.104 0.000 1.055 71 G HN 0.447 nan 8.290 nan 0.000 0.536 72 N N -0.357 118.481 118.700 0.230 0.000 2.458 72 N HA 0.437 5.178 4.740 0.001 0.000 0.258 72 N C 0.429 176.128 175.510 0.315 0.000 1.219 72 N CA 0.948 54.150 53.050 0.253 0.000 0.902 72 N CB 0.696 39.264 38.487 0.135 0.000 1.076 72 N HN 0.826 nan 8.380 nan 0.000 0.455 73 G N -0.278 108.666 108.800 0.240 0.000 2.360 73 G HA2 0.359 4.319 3.960 0.001 0.000 0.276 73 G HA3 0.359 4.319 3.960 0.001 0.000 0.276 73 G C -1.555 173.009 174.900 -0.561 0.000 1.256 73 G CA -0.328 44.700 45.100 -0.120 0.000 0.890 73 G HN 0.588 nan 8.290 nan 0.000 0.486 74 A N -0.277 121.938 122.820 -1.009 0.000 3.063 74 A HA 0.528 4.849 4.320 0.001 0.000 0.263 74 A C -0.634 176.364 177.584 -0.977 0.000 1.736 74 A CA -0.115 51.428 52.037 -0.823 0.000 1.408 74 A CB -1.258 17.371 19.000 -0.619 0.000 1.108 74 A HN 0.627 nan 8.150 nan 0.000 0.621 75 W N 0.977 122.262 121.300 -0.026 0.000 2.148 75 W HA 0.287 4.947 4.660 0.001 0.000 0.288 75 W C 0.163 176.589 176.519 -0.155 0.000 0.920 75 W CA -0.820 56.458 57.345 -0.111 0.000 1.904 75 W CB 0.041 29.417 29.460 -0.140 0.000 2.083 75 W HN 0.252 nan 8.180 nan 0.000 0.398 76 T N 1.628 116.179 114.554 -0.005 0.000 2.866 76 T HA 0.261 4.612 4.350 0.001 0.000 0.293 76 T C 1.320 175.996 174.700 -0.039 0.000 1.005 76 T CA 2.071 64.155 62.100 -0.027 0.000 1.162 76 T CB 0.525 69.371 68.868 -0.037 0.000 0.968 76 T HN 0.899 nan 8.240 nan 0.000 0.530 77 G N 2.809 111.588 108.800 -0.036 0.000 2.205 77 G HA2 -0.200 3.761 3.960 0.001 0.000 0.261 77 G HA3 -0.200 3.761 3.960 0.001 0.000 0.261 77 G C 0.042 174.900 174.900 -0.069 0.000 0.980 77 G CA -0.148 44.923 45.100 -0.048 0.000 0.632 77 G HN 0.628 nan 8.290 nan 0.000 0.533 78 E N 0.516 120.661 120.200 -0.091 0.000 2.227 78 E HA 0.648 4.999 4.350 0.001 0.000 0.268 78 E C -0.184 176.415 176.600 -0.002 0.000 0.990 78 E CA -0.139 56.185 56.400 -0.127 0.000 0.856 78 E CB 1.339 30.774 29.700 -0.442 0.000 1.159 78 E HN 0.155 nan 8.360 nan 0.000 0.401 79 T N 0.828 115.403 114.554 0.034 0.000 2.829 79 T HA 0.371 4.722 4.350 0.001 0.000 0.280 79 T C 0.084 174.846 174.700 0.104 0.000 0.999 79 T CA -0.761 61.379 62.100 0.065 0.000 0.983 79 T CB 1.108 70.003 68.868 0.044 0.000 0.968 79 T HN 0.458 nan 8.240 nan 0.000 0.446 80 S N 1.569 117.331 115.700 0.102 0.000 2.654 80 S HA 0.431 4.902 4.470 0.001 0.000 0.283 80 S C 1.402 176.036 174.600 0.057 0.000 1.180 80 S CA -0.839 57.418 58.200 0.094 0.000 1.021 80 S CB 1.026 64.294 63.200 0.114 0.000 1.018 80 S HN 0.322 nan 8.310 nan 0.000 0.532 81 V N 1.701 121.636 119.914 0.035 0.000 2.343 81 V HA -0.158 3.963 4.120 0.001 0.000 0.247 81 V C 2.566 178.675 176.094 0.024 0.000 1.051 81 V CA 2.334 64.646 62.300 0.019 0.000 1.036 81 V CB -1.335 30.487 31.823 -0.002 0.000 0.654 81 V HN 0.910 nan 8.190 nan 0.000 0.451 82 E N -0.246 119.973 120.200 0.031 0.000 2.097 82 E HA -0.253 4.098 4.350 0.001 0.000 0.196 82 E C 2.164 178.785 176.600 0.035 0.000 1.000 82 E CA 1.725 58.145 56.400 0.032 0.000 0.804 82 E CB -0.363 29.362 29.700 0.042 0.000 0.740 82 E HN 0.531 nan 8.360 nan 0.000 0.454 83 M N -0.209 119.417 119.600 0.043 0.000 2.117 83 M HA -0.151 4.330 4.480 0.001 0.000 0.262 83 M C 2.120 178.440 176.300 0.033 0.000 1.065 83 M CA 1.293 56.617 55.300 0.040 0.000 1.114 83 M CB -0.271 32.356 32.600 0.046 0.000 1.361 83 M HN 0.128 nan 8.290 nan 0.000 0.408 84 L N -0.438 120.805 121.223 0.033 0.000 2.017 84 L HA -0.237 4.104 4.340 0.001 0.000 0.208 84 L C 2.511 179.398 176.870 0.028 0.000 1.073 84 L CA 1.442 56.301 54.840 0.031 0.000 0.745 84 L CB -0.837 41.241 42.059 0.032 0.000 0.894 84 L HN 0.403 nan 8.230 nan 0.000 0.432 85 Q N -0.224 119.590 119.800 0.023 0.000 2.119 85 Q HA -0.245 4.095 4.340 0.001 0.000 0.201 85 Q C 1.764 177.777 176.000 0.020 0.000 0.972 85 Q CA 1.735 57.549 55.803 0.019 0.000 0.847 85 Q CB -0.193 28.552 28.738 0.012 0.000 0.903 85 Q HN 0.463 nan 8.270 nan 0.000 0.433 86 D N 0.435 120.848 120.400 0.022 0.000 2.218 86 D HA -0.142 4.499 4.640 0.001 0.000 0.204 86 D C 1.509 177.822 176.300 0.022 0.000 0.976 86 D CA 1.011 55.024 54.000 0.021 0.000 0.853 86 D CB 0.089 40.903 40.800 0.023 0.000 0.939 86 D HN 0.161 nan 8.370 nan 0.000 0.481 87 M N -1.172 118.443 119.600 0.024 0.000 2.561 87 M HA 0.211 4.692 4.480 0.001 0.000 0.238 87 M C 1.336 177.651 176.300 0.026 0.000 1.131 87 M CA 0.716 56.031 55.300 0.025 0.000 1.046 87 M CB 0.660 33.276 32.600 0.027 0.000 1.532 87 M HN 0.248 nan 8.290 nan 0.000 0.497 88 G N 1.294 110.110 108.800 0.026 0.000 2.141 88 G HA2 -0.216 3.744 3.960 0.001 0.000 0.242 88 G HA3 -0.216 3.744 3.960 0.001 0.000 0.242 88 G C -0.039 174.885 174.900 0.040 0.000 0.982 88 G CA -0.366 44.751 45.100 0.029 0.000 0.662 88 G HN 0.388 nan 8.290 nan 0.000 0.527 89 L N -0.625 120.624 121.223 0.043 0.000 2.350 89 L HA 0.571 4.911 4.340 0.001 0.000 0.275 89 L C 1.251 178.156 176.870 0.058 0.000 1.099 89 L CA -0.344 54.534 54.840 0.063 0.000 0.808 89 L CB 1.368 43.462 42.059 0.058 0.000 1.149 89 L HN 0.094 nan 8.230 nan 0.000 0.442 90 K N 0.254 120.710 120.400 0.094 0.000 2.440 90 K HA 0.219 4.539 4.320 0.001 0.000 0.207 90 K C -0.583 175.933 176.600 -0.140 0.000 1.112 90 K CA -0.197 56.081 56.287 -0.016 0.000 1.036 90 K CB 0.687 33.160 32.500 -0.045 0.000 0.935 90 K HN 0.499 nan 8.250 nan 0.000 0.564 91 H N -0.604 118.496 119.070 0.050 0.000 2.569 91 H HA 0.584 5.141 4.556 0.001 0.000 0.357 91 H C -1.393 173.966 175.328 0.052 0.000 1.153 91 H CA -0.958 55.133 56.048 0.071 0.000 1.193 91 H CB 2.458 32.286 29.762 0.111 0.000 1.602 91 H HN -0.209 nan 8.280 nan 0.000 0.523 92 V N 3.563 123.578 119.914 0.169 0.000 2.924 92 V HA 0.350 4.471 4.120 0.001 0.000 0.300 92 V C -1.246 174.910 176.094 0.103 0.000 1.227 92 V CA -0.602 61.762 62.300 0.106 0.000 0.954 92 V CB 1.537 33.399 31.823 0.064 0.000 1.055 92 V HN 0.709 nan 8.190 nan 0.000 0.429 93 I N 6.117 126.737 120.570 0.084 0.000 2.428 93 I HA 0.562 4.733 4.170 0.001 0.000 0.289 93 I C -0.512 175.641 176.117 0.059 0.000 1.019 93 I CA -0.490 60.857 61.300 0.079 0.000 1.351 93 I CB 1.659 39.706 38.000 0.078 0.000 1.412 93 I HN 0.352 nan 8.210 nan 0.000 0.513 94 V N 4.301 124.243 119.914 0.046 0.000 2.760 94 V HA 0.571 4.691 4.120 0.001 0.000 0.309 94 V C 0.588 176.589 176.094 -0.154 0.000 1.077 94 V CA -0.192 62.117 62.300 0.015 0.000 0.910 94 V CB 1.616 33.511 31.823 0.121 0.000 1.008 94 V HN 1.022 nan 8.190 nan 0.000 0.424 95 G N 2.200 110.905 108.800 -0.159 0.000 2.160 95 G HA2 -0.240 3.721 3.960 0.001 0.000 0.251 95 G HA3 -0.240 3.721 3.960 0.001 0.000 0.251 95 G C 0.316 175.079 174.900 -0.228 0.000 1.008 95 G CA 0.470 45.397 45.100 -0.288 0.000 0.724 95 G HN 1.016 nan 8.290 nan 0.000 0.514 96 H N 0.838 119.803 119.070 -0.174 0.000 3.064 96 H HA 0.205 4.762 4.556 0.001 0.000 0.329 96 H C 1.761 177.011 175.328 -0.131 0.000 1.020 96 H CA 1.093 57.056 56.048 -0.142 0.000 1.402 96 H CB 0.724 30.431 29.762 -0.091 0.000 1.379 96 H HN 0.141 nan 8.280 nan 0.000 0.594 97 S N 3.695 119.187 115.700 -0.346 0.000 2.420 97 S HA -0.169 4.302 4.470 0.001 0.000 0.237 97 S C 1.770 176.373 174.600 0.005 0.000 1.023 97 S CA 1.485 59.585 58.200 -0.168 0.000 0.991 97 S CB 0.024 63.081 63.200 -0.238 0.000 0.792 97 S HN 0.687 nan 8.310 nan 0.000 0.488 98 E N 0.647 120.972 120.200 0.208 0.000 2.110 98 E HA -0.097 4.254 4.350 0.001 0.000 0.193 98 E C 2.362 179.001 176.600 0.065 0.000 0.988 98 E CA 0.753 57.236 56.400 0.138 0.000 0.804 98 E CB -0.051 29.735 29.700 0.143 0.000 0.745 98 E HN 0.426 nan 8.360 nan 0.000 0.458 99 R N 0.437 120.979 120.500 0.070 0.000 2.093 99 R HA 0.032 4.373 4.340 0.001 0.000 0.224 99 R C 2.378 178.682 176.300 0.007 0.000 1.101 99 R CA 0.661 56.777 56.100 0.026 0.000 0.979 99 R CB -0.092 30.222 30.300 0.023 0.000 0.877 99 R HN 0.064 nan 8.270 nan 0.000 0.441 100 R N 0.286 120.779 120.500 -0.011 0.000 2.070 100 R HA -0.024 4.317 4.340 0.001 0.000 0.232 100 R C 2.329 178.621 176.300 -0.013 0.000 1.138 100 R CA 1.175 57.258 56.100 -0.028 0.000 0.936 100 R CB -0.105 30.156 30.300 -0.064 0.000 0.839 100 R HN 0.064 nan 8.270 nan 0.000 0.429 101 R N 0.289 120.782 120.500 -0.011 0.000 2.093 101 R HA 0.065 4.406 4.340 0.001 0.000 0.224 101 R C 2.175 178.479 176.300 0.006 0.000 1.101 101 R CA 1.093 57.192 56.100 -0.002 0.000 0.979 101 R CB -0.212 30.086 30.300 -0.003 0.000 0.877 101 R HN 0.323 nan 8.270 nan 0.000 0.441 102 I N -0.218 120.358 120.570 0.009 0.000 2.927 102 I HA 0.030 4.201 4.170 0.001 0.000 0.268 102 I C 1.711 177.833 176.117 0.008 0.000 1.153 102 I CA 0.627 61.933 61.300 0.009 0.000 1.459 102 I CB 0.048 38.053 38.000 0.010 0.000 1.149 102 I HN -0.045 nan 8.210 nan 0.000 0.443 103 M N 0.197 119.802 119.600 0.008 0.000 2.383 103 M HA 0.319 4.800 4.480 0.001 0.000 0.247 103 M C 1.153 177.460 176.300 0.012 0.000 1.117 103 M CA 0.272 55.577 55.300 0.009 0.000 0.995 103 M CB 0.873 33.478 32.600 0.008 0.000 1.480 103 M HN 0.327 nan 8.290 nan 0.000 0.485 104 G N 1.604 110.410 108.800 0.010 0.000 2.153 104 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 104 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 104 G C -0.113 174.795 174.900 0.013 0.000 0.994 104 G CA 0.126 45.233 45.100 0.012 0.000 0.698 104 G HN 0.589 nan 8.290 nan 0.000 0.521 105 E N 1.816 122.021 120.200 0.009 0.000 2.265 105 E HA 0.402 4.753 4.350 0.001 0.000 0.272 105 E C 1.406 178.005 176.600 -0.001 0.000 1.067 105 E CA 0.329 56.734 56.400 0.007 0.000 0.900 105 E CB 0.225 29.926 29.700 0.001 0.000 1.017 105 E HN 0.472 nan 8.360 nan 0.000 0.431 106 T N 1.698 116.255 114.554 0.005 0.000 2.813 106 T HA 0.041 4.392 4.350 0.001 0.000 0.297 106 T C 0.768 175.473 174.700 0.009 0.000 1.036 106 T CA -0.662 61.442 62.100 0.006 0.000 1.044 106 T CB 0.888 69.761 68.868 0.010 0.000 0.993 106 T HN 0.330 nan 8.240 nan 0.000 0.535 107 D N -0.022 120.388 120.400 0.017 0.000 2.123 107 D HA -0.102 4.538 4.640 0.001 0.000 0.196 107 D C 1.879 178.217 176.300 0.063 0.000 0.992 107 D CA 1.530 55.554 54.000 0.040 0.000 0.833 107 D CB -0.214 40.610 40.800 0.042 0.000 0.954 107 D HN 0.887 nan 8.370 nan 0.000 0.455 108 E N 0.194 120.415 120.200 0.036 0.000 2.107 108 E HA -0.166 4.185 4.350 0.001 0.000 0.191 108 E C 1.920 178.524 176.600 0.008 0.000 0.982 108 E CA 0.686 57.100 56.400 0.023 0.000 0.809 108 E CB 0.135 29.840 29.700 0.007 0.000 0.756 108 E HN 0.310 nan 8.360 nan 0.000 0.459 109 Q N -0.044 119.756 119.800 -0.001 0.000 2.050 109 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 109 Q C 2.414 178.413 176.000 -0.002 0.000 0.980 109 Q CA 1.645 57.433 55.803 -0.026 0.000 0.840 109 Q CB 0.017 28.744 28.738 -0.019 0.000 0.898 109 Q HN 0.158 nan 8.270 nan 0.000 0.424 110 S N 0.929 116.652 115.700 0.038 0.000 2.359 110 S HA -0.196 4.275 4.470 0.001 0.000 0.224 110 S C 2.099 176.837 174.600 0.231 0.000 1.035 110 S CA 1.104 59.359 58.200 0.092 0.000 1.018 110 S CB -0.358 62.850 63.200 0.014 0.000 0.876 110 S HN 0.511 nan 8.310 nan 0.000 0.448 111 A N 1.668 124.612 122.820 0.206 0.000 1.908 111 A HA -0.146 4.175 4.320 0.001 0.000 0.218 111 A C 2.058 179.628 177.584 -0.024 0.000 1.181 111 A CA 1.545 53.638 52.037 0.093 0.000 0.627 111 A CB -0.428 18.596 19.000 0.040 0.000 0.818 111 A HN 0.450 nan 8.150 nan 0.000 0.445 112 K N -0.322 120.055 120.400 -0.037 0.000 2.148 112 K HA -0.088 4.232 4.320 0.001 0.000 0.204 112 K C 2.047 178.582 176.600 -0.108 0.000 1.050 112 K CA 1.376 57.607 56.287 -0.093 0.000 0.942 112 K CB -0.122 32.306 32.500 -0.120 0.000 0.724 112 K HN 0.439 nan 8.250 nan 0.000 0.446 113 K N 0.575 120.929 120.400 -0.076 0.000 2.025 113 K HA -0.099 4.222 4.320 0.001 0.000 0.207 113 K C 2.257 178.833 176.600 -0.041 0.000 1.049 113 K CA 1.267 57.511 56.287 -0.072 0.000 0.933 113 K CB -0.151 32.334 32.500 -0.025 0.000 0.714 113 K HN 0.090 nan 8.250 nan 0.000 0.438 114 A N 2.048 124.870 122.820 0.004 0.000 1.877 114 A HA -0.236 4.085 4.320 0.001 0.000 0.216 114 A C 2.094 179.600 177.584 -0.131 0.000 1.186 114 A CA 1.805 53.823 52.037 -0.032 0.000 0.620 114 A CB -0.462 18.510 19.000 -0.046 0.000 0.822 114 A HN 0.247 nan 8.150 nan 0.000 0.443 115 K N -0.507 119.794 120.400 -0.165 0.000 2.032 115 K HA -0.222 4.099 4.320 0.001 0.000 0.209 115 K C 2.345 178.864 176.600 -0.135 0.000 1.048 115 K CA 1.790 57.969 56.287 -0.181 0.000 0.927 115 K CB -0.217 32.181 32.500 -0.169 0.000 0.712 115 K HN 0.427 nan 8.250 nan 0.000 0.441 116 R N -0.013 120.417 120.500 -0.116 0.000 2.081 116 R HA -0.125 4.216 4.340 0.001 0.000 0.235 116 R C 2.176 178.428 176.300 -0.080 0.000 1.131 116 R CA 1.444 57.484 56.100 -0.099 0.000 0.960 116 R CB -0.314 29.919 30.300 -0.113 0.000 0.856 116 R HN 0.314 nan 8.270 nan 0.000 0.436 117 A N 0.900 123.676 122.820 -0.073 0.000 1.877 117 A HA -0.138 4.182 4.320 0.001 0.000 0.216 117 A C 2.178 179.721 177.584 -0.068 0.000 1.186 117 A CA 1.294 53.298 52.037 -0.055 0.000 0.620 117 A CB -0.593 18.386 19.000 -0.035 0.000 0.822 117 A HN 0.338 nan 8.150 nan 0.000 0.443 118 L N -0.650 120.517 121.223 -0.094 0.000 2.046 118 L HA -0.215 4.126 4.340 0.001 0.000 0.208 118 L C 2.590 179.406 176.870 -0.090 0.000 1.077 118 L CA 1.691 56.467 54.840 -0.107 0.000 0.747 118 L CB -0.661 41.299 42.059 -0.166 0.000 0.896 118 L HN 0.466 nan 8.230 nan 0.000 0.432 119 E N 0.193 120.339 120.200 -0.090 0.000 2.160 119 E HA -0.220 4.131 4.350 0.001 0.000 0.195 119 E C 1.806 178.375 176.600 -0.052 0.000 0.991 119 E CA 0.979 57.336 56.400 -0.071 0.000 0.810 119 E CB -0.002 29.656 29.700 -0.071 0.000 0.742 119 E HN 0.436 nan 8.360 nan 0.000 0.466 120 K N -0.744 119.627 120.400 -0.049 0.000 2.444 120 K HA 0.049 4.370 4.320 0.001 0.000 0.193 120 K C 0.900 177.480 176.600 -0.034 0.000 1.024 120 K CA 0.489 56.755 56.287 -0.035 0.000 1.077 120 K CB 0.805 33.288 32.500 -0.029 0.000 0.833 120 K HN 0.240 nan 8.250 nan 0.000 0.517 121 G N 1.140 109.914 108.800 -0.043 0.000 2.179 121 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 121 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 121 G C 0.150 175.014 174.900 -0.058 0.000 0.990 121 G CA -0.321 44.753 45.100 -0.044 0.000 0.646 121 G HN 0.095 nan 8.290 nan 0.000 0.517 122 M N 1.024 120.586 119.600 -0.064 0.000 2.227 122 M HA 0.440 4.921 4.480 0.001 0.000 0.316 122 M C 0.409 176.645 176.300 -0.107 0.000 1.144 122 M CA 0.244 55.493 55.300 -0.085 0.000 1.121 122 M CB 0.911 33.479 32.600 -0.054 0.000 1.440 122 M HN 0.063 nan 8.290 nan 0.000 0.473 123 T N 1.700 116.150 114.554 -0.172 0.000 2.767 123 T HA 0.469 4.819 4.350 0.001 0.000 0.288 123 T C -0.552 174.120 174.700 -0.047 0.000 0.963 123 T CA -0.558 61.454 62.100 -0.146 0.000 1.019 123 T CB 0.842 69.540 68.868 -0.283 0.000 0.923 123 T HN 0.349 nan 8.240 nan 0.000 0.468 124 V N 5.142 125.047 119.914 -0.015 0.000 2.417 124 V HA 0.430 4.550 4.120 0.001 0.000 0.291 124 V C 0.075 176.202 176.094 0.055 0.000 1.024 124 V CA -0.829 61.493 62.300 0.037 0.000 0.861 124 V CB 1.545 33.388 31.823 0.034 0.000 0.985 124 V HN 0.811 nan 8.190 nan 0.000 0.436 125 I N 5.474 126.091 120.570 0.078 0.000 2.269 125 I HA 0.250 4.421 4.170 0.001 0.000 0.293 125 I C -0.514 175.667 176.117 0.107 0.000 1.106 125 I CA -0.030 61.295 61.300 0.041 0.000 1.248 125 I CB 0.171 38.208 38.000 0.061 0.000 1.444 125 I HN 0.483 nan 8.210 nan 0.000 0.497 126 F N 6.874 126.802 119.950 -0.038 0.000 2.390 126 F HA 0.331 4.859 4.527 0.001 0.000 0.361 126 F C 0.402 176.182 175.800 -0.032 0.000 1.124 126 F CA -0.540 57.446 58.000 -0.024 0.000 1.149 126 F CB 0.338 39.333 39.000 -0.008 0.000 1.160 126 F HN 0.378 nan 8.300 nan 0.000 0.501 127 C N 6.000 125.068 119.300 -0.387 0.000 2.463 127 C HA 0.773 5.234 4.460 0.001 0.000 0.380 127 C C 0.115 174.865 174.990 -0.400 0.000 1.264 127 C CA -0.787 58.032 59.018 -0.332 0.000 2.161 127 C CB 0.158 27.690 27.740 -0.346 0.000 2.515 127 C HN 0.703 nan 8.230 nan 0.000 0.565 128 V N 0.274 120.066 119.914 -0.204 0.000 3.114 128 V HA 1.097 5.218 4.120 0.001 0.000 0.308 128 V C -0.348 175.720 176.094 -0.044 0.000 1.168 128 V CA -0.036 62.197 62.300 -0.111 0.000 1.015 128 V CB 1.495 33.323 31.823 0.009 0.000 1.050 128 V HN 1.494 nan 8.190 nan 0.000 0.433 129 G N 1.332 110.131 108.800 -0.001 0.000 2.384 129 G HA2 0.522 4.483 3.960 0.001 0.000 0.300 129 G HA3 0.522 4.483 3.960 0.001 0.000 0.300 129 G C -1.520 173.409 174.900 0.048 0.000 1.582 129 G CA -0.079 45.035 45.100 0.023 0.000 0.875 129 G HN 1.335 nan 8.290 nan 0.000 0.628 130 E N 0.014 120.298 120.200 0.140 0.000 2.222 130 E HA 0.717 5.068 4.350 0.001 0.000 0.267 130 E C 0.364 177.079 176.600 0.192 0.000 0.963 130 E CA -0.335 56.160 56.400 0.158 0.000 0.837 130 E CB 1.406 31.238 29.700 0.220 0.000 1.183 130 E HN 0.748 nan 8.360 nan 0.000 0.403 131 T N -0.599 114.064 114.554 0.182 0.000 2.824 131 T HA 0.180 4.531 4.350 0.001 0.000 0.277 131 T C 1.282 176.167 174.700 0.308 0.000 0.975 131 T CA -0.605 61.627 62.100 0.220 0.000 0.966 131 T CB 0.699 69.639 68.868 0.121 0.000 1.054 131 T HN 0.415 nan 8.240 nan 0.000 0.533 132 L N 0.577 121.962 121.223 0.271 0.000 2.042 132 L HA -0.036 4.305 4.340 0.001 0.000 0.210 132 L C 1.967 178.846 176.870 0.016 0.000 1.076 132 L CA 1.993 56.879 54.840 0.077 0.000 0.749 132 L CB -1.114 40.969 42.059 0.040 0.000 0.893 132 L HN 0.692 nan 8.230 nan 0.000 0.432 133 D N -0.379 120.048 120.400 0.045 0.000 2.144 133 D HA -0.182 4.458 4.640 0.001 0.000 0.199 133 D C 2.057 178.377 176.300 0.033 0.000 0.984 133 D CA 1.468 55.483 54.000 0.025 0.000 0.834 133 D CB -0.039 40.778 40.800 0.028 0.000 0.955 133 D HN 0.557 nan 8.370 nan 0.000 0.465 134 E N 0.419 120.656 120.200 0.062 0.000 2.106 134 E HA -0.145 4.206 4.350 0.001 0.000 0.192 134 E C 2.159 178.798 176.600 0.066 0.000 0.984 134 E CA 0.502 56.941 56.400 0.065 0.000 0.806 134 E CB 0.034 29.784 29.700 0.084 0.000 0.750 134 E HN 0.144 nan 8.360 nan 0.000 0.458 135 R N 1.643 122.192 120.500 0.080 0.000 2.075 135 R HA -0.124 4.217 4.340 0.001 0.000 0.232 135 R C 2.235 178.532 176.300 -0.004 0.000 1.126 135 R CA 1.471 57.606 56.100 0.058 0.000 0.963 135 R CB 0.006 30.331 30.300 0.041 0.000 0.858 135 R HN -0.065 nan 8.270 nan 0.000 0.435 136 K N -0.122 120.259 120.400 -0.031 0.000 2.147 136 K HA -0.064 4.257 4.320 0.001 0.000 0.205 136 K C 1.413 178.005 176.600 -0.014 0.000 1.049 136 K CA 1.342 57.605 56.287 -0.040 0.000 0.936 136 K CB -0.049 32.423 32.500 -0.046 0.000 0.722 136 K HN 0.287 nan 8.250 nan 0.000 0.446 137 A N 0.927 123.748 122.820 0.003 0.000 2.238 137 A HA -0.022 4.299 4.320 0.001 0.000 0.208 137 A C 0.410 178.003 177.584 0.015 0.000 1.177 137 A CA 0.567 52.609 52.037 0.009 0.000 0.804 137 A CB -0.681 18.329 19.000 0.016 0.000 0.823 137 A HN 0.720 nan 8.150 nan 0.000 0.482 138 N N -0.886 117.824 118.700 0.016 0.000 2.754 138 N HA -0.174 4.567 4.740 0.001 0.000 0.248 138 N C 0.101 175.630 175.510 0.032 0.000 1.093 138 N CA 0.534 53.597 53.050 0.023 0.000 0.699 138 N CB -0.508 37.988 38.487 0.015 0.000 1.016 138 N HN 0.629 nan 8.380 nan 0.000 0.552 139 R N -0.540 119.985 120.500 0.042 0.000 2.577 139 R HA 0.103 4.444 4.340 0.001 0.000 0.344 139 R C 1.244 177.579 176.300 0.059 0.000 1.037 139 R CA 0.131 56.257 56.100 0.044 0.000 1.102 139 R CB 0.325 30.649 30.300 0.040 0.000 1.313 139 R HN 0.190 nan 8.270 nan 0.000 0.561 140 T N 1.702 116.303 114.554 0.078 0.000 2.607 140 T HA -0.186 4.165 4.350 0.001 0.000 0.267 140 T C 1.853 176.591 174.700 0.064 0.000 1.049 140 T CA 1.371 63.536 62.100 0.108 0.000 1.162 140 T CB 0.009 68.960 68.868 0.138 0.000 0.863 140 T HN 0.083 nan 8.240 nan 0.000 0.424 141 M N 0.990 120.612 119.600 0.036 0.000 2.175 141 M HA 0.011 4.492 4.480 0.001 0.000 0.264 141 M C 2.292 178.590 176.300 -0.003 0.000 1.063 141 M CA 1.129 56.432 55.300 0.004 0.000 1.119 141 M CB -1.214 31.394 32.600 0.012 0.000 1.377 141 M HN 0.399 nan 8.290 nan 0.000 0.415 142 E N 0.380 120.589 120.200 0.016 0.000 2.058 142 E HA -0.165 4.186 4.350 0.001 0.000 0.194 142 E C 1.965 178.564 176.600 -0.002 0.000 0.997 142 E CA 1.638 58.046 56.400 0.012 0.000 0.801 142 E CB 0.186 29.901 29.700 0.024 0.000 0.746 142 E HN 0.262 nan 8.360 nan 0.000 0.450 143 V N 2.095 122.017 119.914 0.012 0.000 2.270 143 V HA -0.265 3.856 4.120 0.001 0.000 0.245 143 V C 2.271 178.356 176.094 -0.015 0.000 1.043 143 V CA 1.923 64.230 62.300 0.011 0.000 1.014 143 V CB -0.722 31.124 31.823 0.038 0.000 0.645 143 V HN 0.323 nan 8.190 nan 0.000 0.447 144 N N 0.102 118.794 118.700 -0.013 0.000 2.104 144 N HA -0.134 4.607 4.740 0.001 0.000 0.190 144 N C 1.814 177.231 175.510 -0.155 0.000 1.024 144 N CA 1.748 54.770 53.050 -0.047 0.000 0.853 144 N CB -0.246 38.213 38.487 -0.047 0.000 1.008 144 N HN 0.440 nan 8.380 nan 0.000 0.424 145 I N 1.090 121.541 120.570 -0.199 0.000 2.315 145 I HA -0.191 3.980 4.170 0.001 0.000 0.248 145 I C 2.362 178.295 176.117 -0.307 0.000 1.117 145 I CA 0.609 61.671 61.300 -0.397 0.000 1.404 145 I CB -0.235 37.610 38.000 -0.259 0.000 1.071 145 I HN 0.052 nan 8.210 nan 0.000 0.419 146 A N 0.405 123.150 122.820 -0.125 0.000 1.902 146 A HA -0.248 4.073 4.320 0.001 0.000 0.217 146 A C 2.233 179.796 177.584 -0.036 0.000 1.181 146 A CA 1.491 53.498 52.037 -0.051 0.000 0.623 146 A CB -0.554 18.440 19.000 -0.010 0.000 0.818 146 A HN 0.471 nan 8.150 nan 0.000 0.443 147 Q N -1.217 118.563 119.800 -0.033 0.000 2.119 147 Q HA -0.100 4.241 4.340 0.001 0.000 0.201 147 Q C 1.943 178.018 176.000 0.124 0.000 0.972 147 Q CA 1.200 57.029 55.803 0.044 0.000 0.847 147 Q CB -0.255 28.493 28.738 0.017 0.000 0.903 147 Q HN 0.499 nan 8.270 nan 0.000 0.433 148 L N 0.901 122.087 121.223 -0.061 0.000 2.156 148 L HA -0.110 4.231 4.340 0.001 0.000 0.208 148 L C 2.148 178.928 176.870 -0.150 0.000 1.095 148 L CA 1.569 56.309 54.840 -0.167 0.000 0.770 148 L CB -0.265 41.377 42.059 -0.695 0.000 0.914 148 L HN 0.108 nan 8.230 nan 0.000 0.439 149 E N -0.485 119.623 120.200 -0.153 0.000 2.106 149 E HA -0.140 4.211 4.350 0.001 0.000 0.192 149 E C 2.182 178.873 176.600 0.151 0.000 0.984 149 E CA 1.110 57.596 56.400 0.144 0.000 0.806 149 E CB -0.068 29.715 29.700 0.139 0.000 0.750 149 E HN 0.495 nan 8.360 nan 0.000 0.458 150 A N 1.030 123.906 122.820 0.094 0.000 1.902 150 A HA -0.179 4.141 4.320 0.001 0.000 0.217 150 A C 2.210 179.829 177.584 0.058 0.000 1.181 150 A CA 1.290 53.377 52.037 0.084 0.000 0.623 150 A CB -0.527 18.529 19.000 0.093 0.000 0.818 150 A HN 0.270 nan 8.150 nan 0.000 0.443 151 L N 0.047 121.286 121.223 0.028 0.000 2.056 151 L HA 0.054 4.395 4.340 0.001 0.000 0.207 151 L C 2.362 179.215 176.870 -0.029 0.000 1.078 151 L CA 2.223 56.962 54.840 -0.168 0.000 0.749 151 L CB -1.141 40.572 42.059 -0.577 0.000 0.901 151 L HN 0.282 nan 8.230 nan 0.000 0.433 152 G N -0.703 108.263 108.800 0.278 0.000 2.442 152 G HA2 -0.341 3.620 3.960 0.001 0.000 0.219 152 G HA3 -0.341 3.620 3.960 0.001 0.000 0.219 152 G C 1.722 176.746 174.900 0.207 0.000 1.141 152 G CA 0.902 46.278 45.100 0.459 0.000 0.763 152 G HN 0.462 nan 8.290 nan 0.000 0.554 153 K N 0.135 120.615 120.400 0.133 0.000 2.057 153 K HA -0.075 4.245 4.320 0.001 0.000 0.206 153 K C 2.329 178.940 176.600 0.018 0.000 1.050 153 K CA 1.246 57.575 56.287 0.070 0.000 0.935 153 K CB -0.029 32.505 32.500 0.058 0.000 0.715 153 K HN 0.141 nan 8.250 nan 0.000 0.439 154 E N 0.689 120.876 120.200 -0.021 0.000 2.072 154 E HA -0.123 4.227 4.350 0.001 0.000 0.190 154 E C 2.112 178.655 176.600 -0.096 0.000 0.982 154 E CA 0.945 57.304 56.400 -0.068 0.000 0.803 154 E CB 0.004 29.642 29.700 -0.104 0.000 0.755 154 E HN 0.374 nan 8.360 nan 0.000 0.453 155 L N -0.490 120.653 121.223 -0.133 0.000 2.130 155 L HA 0.086 4.426 4.340 0.001 0.000 0.200 155 L C 2.105 178.959 176.870 -0.027 0.000 1.075 155 L CA 0.727 55.467 54.840 -0.166 0.000 0.768 155 L CB -1.075 40.732 42.059 -0.420 0.000 0.933 155 L HN 0.210 nan 8.230 nan 0.000 0.451 156 G N 0.856 109.698 108.800 0.071 0.000 2.805 156 G HA2 -0.523 3.438 3.960 0.001 0.000 0.360 156 G HA3 -0.523 3.438 3.960 0.001 0.000 0.360 156 G C 1.037 175.982 174.900 0.075 0.000 1.164 156 G CA 1.419 46.573 45.100 0.090 0.000 0.954 156 G HN 0.368 nan 8.290 nan 0.000 0.597 157 E N 0.606 120.823 120.200 0.028 0.000 2.017 157 E HA -0.007 4.343 4.350 0.001 0.000 0.193 157 E C 2.345 178.964 176.600 0.031 0.000 0.997 157 E CA 1.508 57.918 56.400 0.017 0.000 0.804 157 E CB -0.762 28.938 29.700 -0.000 0.000 0.757 157 E HN 0.530 nan 8.360 nan 0.000 0.448 158 S N 0.211 115.918 115.700 0.012 0.000 3.425 158 S HA -0.096 4.375 4.470 0.001 0.000 0.232 158 S C 0.920 175.549 174.600 0.049 0.000 1.035 158 S CA 0.285 58.488 58.200 0.005 0.000 1.188 158 S CB -0.687 62.488 63.200 -0.041 0.000 1.242 158 S HN 0.163 nan 8.310 nan 0.000 0.463 159 K N 2.110 122.589 120.400 0.132 0.000 2.077 159 K HA -0.257 4.064 4.320 0.001 0.000 0.213 159 K C 2.177 178.953 176.600 0.293 0.000 1.051 159 K CA 2.434 58.908 56.287 0.311 0.000 0.929 159 K CB -0.483 32.109 32.500 0.153 0.000 0.715 159 K HN 0.799 nan 8.250 nan 0.000 0.451 160 M N -0.092 119.594 119.600 0.143 0.000 2.192 160 M HA -0.251 4.229 4.480 0.001 0.000 0.256 160 M C 1.608 177.967 176.300 0.098 0.000 1.076 160 M CA 1.881 57.248 55.300 0.112 0.000 1.075 160 M CB -0.883 31.750 32.600 0.054 0.000 1.368 160 M HN 0.072 nan 8.290 nan 0.000 0.406 161 L N -1.192 120.048 121.223 0.028 0.000 2.353 161 L HA -0.129 4.212 4.340 0.001 0.000 0.220 161 L C 1.982 178.818 176.870 -0.056 0.000 1.133 161 L CA 1.243 56.042 54.840 -0.068 0.000 0.798 161 L CB -0.664 41.283 42.059 -0.186 0.000 0.922 161 L HN 0.456 nan 8.230 nan 0.000 0.445 162 W N 0.380 121.709 121.300 0.049 0.000 2.525 162 W HA -0.147 4.514 4.660 0.001 0.000 0.259 162 W C 2.566 179.145 176.519 0.101 0.000 1.253 162 W CA 0.642 58.060 57.345 0.120 0.000 1.262 162 W CB -0.031 29.593 29.460 0.273 0.000 1.122 162 W HN 0.070 nan 8.180 nan 0.000 0.607 163 K N 0.748 121.306 120.400 0.263 0.000 2.103 163 K HA -0.198 4.122 4.320 0.001 0.000 0.207 163 K C 0.974 177.633 176.600 0.097 0.000 1.048 163 K CA 1.409 57.794 56.287 0.163 0.000 0.930 163 K CB 0.020 32.580 32.500 0.099 0.000 0.716 163 K HN -0.041 nan 8.250 nan 0.000 0.444 164 E N 0.717 120.949 120.200 0.054 0.000 2.394 164 E HA 0.069 4.419 4.350 0.001 0.000 0.191 164 E C -0.691 175.907 176.600 -0.003 0.000 1.044 164 E CA -0.003 56.401 56.400 0.007 0.000 0.939 164 E CB 0.607 30.287 29.700 -0.034 0.000 1.089 164 E HN 0.008 nan 8.360 nan 0.000 0.456 165 V N 1.195 121.137 119.914 0.047 0.000 2.427 165 V HA 0.264 4.385 4.120 0.001 0.000 0.286 165 V C 0.043 176.150 176.094 0.023 0.000 1.034 165 V CA -0.758 61.569 62.300 0.047 0.000 0.893 165 V CB 2.105 34.009 31.823 0.136 0.000 0.982 165 V HN -0.161 nan 8.190 nan 0.000 0.452 166 V N 6.150 126.035 119.914 -0.049 0.000 2.350 166 V HA 0.420 4.540 4.120 0.001 0.000 0.285 166 V C -0.112 175.939 176.094 -0.071 0.000 1.014 166 V CA -0.563 61.633 62.300 -0.173 0.000 0.831 166 V CB 1.556 33.066 31.823 -0.521 0.000 1.000 166 V HN 0.581 nan 8.190 nan 0.000 0.433 167 I N 4.145 124.698 120.570 -0.028 0.000 2.441 167 I HA 0.471 4.641 4.170 0.001 0.000 0.287 167 I C 0.673 176.777 176.117 -0.022 0.000 1.049 167 I CA 0.096 61.420 61.300 0.041 0.000 1.381 167 I CB 1.312 39.331 38.000 0.031 0.000 1.409 167 I HN 0.682 nan 8.210 nan 0.000 0.523 168 A N 7.500 130.318 122.820 -0.002 0.000 2.293 168 A HA 0.352 4.672 4.320 0.001 0.000 0.312 168 A C -0.960 176.605 177.584 -0.030 0.000 1.309 168 A CA -0.527 51.495 52.037 -0.025 0.000 0.839 168 A CB 0.268 19.241 19.000 -0.045 0.000 1.155 168 A HN 0.543 nan 8.150 nan 0.000 0.501 169 Y N 2.109 122.335 120.300 -0.123 0.000 2.404 169 Y HA 0.446 4.997 4.550 0.001 0.000 0.344 169 Y C -0.120 175.665 175.900 -0.193 0.000 0.995 169 Y CA -0.368 57.662 58.100 -0.116 0.000 1.201 169 Y CB 0.647 39.078 38.460 -0.047 0.000 1.151 169 Y HN 0.658 nan 8.280 nan 0.000 0.517 170 E N 9.265 128.986 120.200 -0.799 0.000 2.402 170 E HA 0.228 4.578 4.350 0.001 0.000 0.244 170 E C -2.725 173.324 176.600 -0.918 0.000 0.945 170 E CA -2.333 53.524 56.400 -0.904 0.000 0.774 170 E CB 1.214 30.548 29.700 -0.611 0.000 1.296 170 E HN 0.482 nan 8.360 nan 0.000 0.414 171 P HA -0.058 nan 4.420 nan 0.000 0.263 171 P C 1.121 177.950 177.300 -0.784 0.000 1.195 171 P CA 0.067 62.605 63.100 -0.937 0.000 0.762 171 P CB 1.266 32.171 31.700 -1.325 0.000 0.799 172 V N 3.923 123.582 119.914 -0.425 0.000 2.469 172 V HA -0.199 3.922 4.120 0.001 0.000 0.251 172 V C 2.153 178.166 176.094 -0.136 0.000 1.064 172 V CA 1.867 64.034 62.300 -0.222 0.000 1.066 172 V CB -1.407 30.383 31.823 -0.056 0.000 0.667 172 V HN 0.711 nan 8.190 nan 0.000 0.461 173 W N -0.807 120.479 121.300 -0.024 0.000 2.825 173 W HA 0.111 4.771 4.660 0.001 0.000 0.243 173 W C 1.518 178.038 176.519 0.001 0.000 1.293 173 W CA 0.668 58.012 57.345 -0.002 0.000 1.403 173 W CB -1.003 28.466 29.460 0.016 0.000 1.134 173 W HN 0.300 nan 8.180 nan 0.000 0.666 174 S N 0.664 116.146 115.700 -0.364 0.000 2.524 174 S HA 0.197 4.667 4.470 0.001 0.000 0.215 174 S C 0.800 175.297 174.600 -0.172 0.000 0.986 174 S CA -0.340 57.696 58.200 -0.274 0.000 0.911 174 S CB 0.104 62.986 63.200 -0.530 0.000 0.805 174 S HN 0.037 nan 8.310 nan 0.000 0.501 175 I N 2.484 122.949 120.570 -0.176 0.000 2.421 175 I HA 0.209 4.380 4.170 0.001 0.000 0.291 175 I C 1.399 177.497 176.117 -0.031 0.000 1.089 175 I CA 0.038 61.274 61.300 -0.107 0.000 1.354 175 I CB 0.101 38.039 38.000 -0.103 0.000 1.413 175 I HN 0.374 nan 8.210 nan 0.000 0.513 176 G N 4.355 113.144 108.800 -0.018 0.000 2.175 176 G HA2 -0.362 3.599 3.960 0.001 0.000 0.265 176 G HA3 -0.362 3.599 3.960 0.001 0.000 0.265 176 G C 0.855 175.761 174.900 0.011 0.000 0.979 176 G CA 0.935 46.034 45.100 -0.001 0.000 0.663 176 G HN 0.717 nan 8.290 nan 0.000 0.533 177 T N -3.398 111.170 114.554 0.022 0.000 3.044 177 T HA 0.445 4.796 4.350 0.001 0.000 0.250 177 T C 2.438 177.169 174.700 0.052 0.000 1.081 177 T CA 1.593 63.721 62.100 0.046 0.000 1.040 177 T CB 0.451 69.369 68.868 0.084 0.000 0.962 177 T HN 2.104 nan 8.240 nan 0.000 0.506 178 G N 1.008 109.835 108.800 0.045 0.000 2.205 178 G HA2 -0.256 3.705 3.960 0.001 0.000 0.261 178 G HA3 -0.256 3.705 3.960 0.001 0.000 0.261 178 G C 0.250 175.196 174.900 0.077 0.000 0.980 178 G CA 0.040 45.168 45.100 0.048 0.000 0.632 178 G HN 0.735 nan 8.290 nan 0.000 0.533 179 V N 2.104 122.087 119.914 0.115 0.000 2.153 179 V HA 0.462 4.583 4.120 0.001 0.000 0.250 179 V C 1.211 177.437 176.094 0.220 0.000 1.334 179 V CA 0.009 62.423 62.300 0.191 0.000 1.249 179 V CB 0.740 32.731 31.823 0.280 0.000 1.371 179 V HN 0.424 nan 8.190 nan 0.000 0.498 180 V N 4.429 124.436 119.914 0.156 0.000 2.924 180 V HA 0.620 4.741 4.120 0.001 0.000 0.305 180 V C 0.964 177.174 176.094 0.193 0.000 1.073 180 V CA 0.062 62.451 62.300 0.148 0.000 1.098 180 V CB 1.514 33.396 31.823 0.099 0.000 1.000 180 V HN 0.823 nan 8.190 nan 0.000 0.484 181 A N 4.361 127.261 122.820 0.134 0.000 2.351 181 A HA 0.594 4.915 4.320 0.001 0.000 0.257 181 A C 0.539 178.131 177.584 0.014 0.000 1.087 181 A CA 0.240 52.382 52.037 0.175 0.000 0.798 181 A CB 0.217 19.286 19.000 0.115 0.000 1.033 181 A HN 1.278 nan 8.150 nan 0.000 0.488 182 T N -0.229 114.372 114.554 0.079 0.000 2.828 182 T HA 0.355 4.705 4.350 0.001 0.000 0.290 182 T C -1.951 172.716 174.700 -0.055 0.000 1.019 182 T CA -1.107 60.999 62.100 0.009 0.000 1.031 182 T CB 0.552 69.442 68.868 0.038 0.000 1.001 182 T HN 0.317 nan 8.240 nan 0.000 0.531 183 P HA -0.071 nan 4.420 nan 0.000 0.216 183 P C 1.268 178.536 177.300 -0.053 0.000 1.150 183 P CA 1.062 64.110 63.100 -0.086 0.000 0.837 183 P CB 0.049 31.718 31.700 -0.052 0.000 0.786 184 E N -0.510 119.681 120.200 -0.015 0.000 2.051 184 E HA -0.194 4.157 4.350 0.001 0.000 0.192 184 E C 2.161 178.781 176.600 0.032 0.000 0.991 184 E CA 1.233 57.637 56.400 0.006 0.000 0.799 184 E CB -0.818 28.892 29.700 0.016 0.000 0.748 184 E HN 0.379 nan 8.360 nan 0.000 0.449 185 Q N 0.119 119.959 119.800 0.066 0.000 2.050 185 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 185 Q C 2.268 178.362 176.000 0.157 0.000 0.980 185 Q CA 1.482 57.370 55.803 0.142 0.000 0.840 185 Q CB -0.280 28.605 28.738 0.245 0.000 0.898 185 Q HN 0.316 nan 8.270 nan 0.000 0.424 186 A N 1.189 124.059 122.820 0.084 0.000 1.858 186 A HA -0.257 4.064 4.320 0.001 0.000 0.216 186 A C 2.012 179.581 177.584 -0.024 0.000 1.190 186 A CA 1.757 53.839 52.037 0.075 0.000 0.617 186 A CB -0.625 18.223 19.000 -0.253 0.000 0.827 186 A HN 0.320 nan 8.150 nan 0.000 0.443 187 E N 0.387 120.530 120.200 -0.096 0.000 2.085 187 E HA -0.215 4.135 4.350 0.001 0.000 0.194 187 E C 1.834 178.444 176.600 0.018 0.000 0.994 187 E CA 1.986 58.343 56.400 -0.072 0.000 0.801 187 E CB -0.373 29.297 29.700 -0.050 0.000 0.743 187 E HN 0.712 nan 8.360 nan 0.000 0.453 188 E N -0.627 119.591 120.200 0.030 0.000 2.085 188 E HA -0.174 4.177 4.350 0.001 0.000 0.194 188 E C 2.122 178.741 176.600 0.032 0.000 0.994 188 E CA 1.521 57.944 56.400 0.038 0.000 0.801 188 E CB -0.026 29.701 29.700 0.046 0.000 0.743 188 E HN 0.170 nan 8.360 nan 0.000 0.453 189 V N 0.816 120.742 119.914 0.020 0.000 2.379 189 V HA -0.226 3.895 4.120 0.001 0.000 0.245 189 V C 2.007 178.070 176.094 -0.052 0.000 1.044 189 V CA 1.685 63.920 62.300 -0.109 0.000 1.036 189 V CB -0.592 30.957 31.823 -0.457 0.000 0.664 189 V HN 0.373 nan 8.190 nan 0.000 0.453 190 H N -0.792 118.205 119.070 -0.123 0.000 2.421 190 H HA -0.115 4.441 4.556 0.001 0.000 0.298 190 H C 2.364 177.675 175.328 -0.029 0.000 1.087 190 H CA 1.495 57.509 56.048 -0.056 0.000 1.330 190 H CB 0.117 29.887 29.762 0.013 0.000 1.388 190 H HN 0.292 nan 8.280 nan 0.000 0.526 191 V N 0.346 120.325 119.914 0.108 0.000 2.295 191 V HA -0.196 3.925 4.120 0.001 0.000 0.246 191 V C 2.740 178.865 176.094 0.051 0.000 1.049 191 V CA 1.894 64.231 62.300 0.063 0.000 1.024 191 V CB -0.886 30.963 31.823 0.044 0.000 0.648 191 V HN 0.565 nan 8.190 nan 0.000 0.447 192 G N -0.554 108.267 108.800 0.035 0.000 2.432 192 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 192 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 192 G C 1.546 176.491 174.900 0.075 0.000 1.135 192 G CA 0.724 45.849 45.100 0.043 0.000 0.767 192 G HN 0.475 nan 8.290 nan 0.000 0.550 193 L N -0.374 120.869 121.223 0.034 0.000 2.109 193 L HA 0.042 4.383 4.340 0.001 0.000 0.207 193 L C 3.139 180.106 176.870 0.163 0.000 1.086 193 L CA 0.401 55.283 54.840 0.071 0.000 0.760 193 L CB -0.330 41.688 42.059 -0.069 0.000 0.910 193 L HN 0.053 nan 8.230 nan 0.000 0.437 194 R N 0.927 121.480 120.500 0.088 0.000 2.073 194 R HA -0.138 4.202 4.340 0.001 0.000 0.234 194 R C 2.188 178.560 176.300 0.120 0.000 1.134 194 R CA 1.309 57.457 56.100 0.080 0.000 0.952 194 R CB -0.518 29.804 30.300 0.037 0.000 0.850 194 R HN 0.392 nan 8.270 nan 0.000 0.433 195 K N -0.716 119.744 120.400 0.100 0.000 2.063 195 K HA -0.210 4.110 4.320 0.001 0.000 0.208 195 K C 1.940 178.590 176.600 0.083 0.000 1.048 195 K CA 1.639 57.969 56.287 0.072 0.000 0.928 195 K CB -0.325 32.214 32.500 0.065 0.000 0.713 195 K HN 0.220 nan 8.250 nan 0.000 0.442 196 W N 0.876 122.175 121.300 -0.002 0.000 2.355 196 W HA -0.201 4.460 4.660 0.001 0.000 0.309 196 W C 1.815 178.302 176.519 -0.053 0.000 1.206 196 W CA 1.198 58.531 57.345 -0.021 0.000 1.284 196 W CB -0.440 29.018 29.460 -0.004 0.000 1.145 196 W HN -0.038 nan 8.180 nan 0.000 0.502 197 F N 0.283 120.205 119.950 -0.048 0.000 2.095 197 F HA -0.252 4.276 4.527 0.002 0.000 0.298 197 F C 2.320 177.864 175.800 -0.427 0.000 1.104 197 F CA 2.301 60.098 58.000 -0.339 0.000 1.232 197 F CB -0.958 37.948 39.000 -0.156 0.000 0.987 197 F HN -0.280 nan 8.300 nan 0.000 0.475 198 V N -0.160 119.691 119.914 -0.107 0.000 2.332 198 V HA -0.331 3.789 4.120 0.001 0.000 0.248 198 V C 2.353 178.281 176.094 -0.276 0.000 1.055 198 V CA 2.397 64.605 62.300 -0.154 0.000 1.038 198 V CB -0.585 31.194 31.823 -0.073 0.000 0.651 198 V HN 0.391 nan 8.190 nan 0.000 0.450 199 E N -0.469 119.532 120.200 -0.331 0.000 2.051 199 E HA -0.143 4.207 4.350 0.001 0.000 0.189 199 E C 2.020 178.321 176.600 -0.498 0.000 0.979 199 E CA 0.684 56.875 56.400 -0.349 0.000 0.803 199 E CB 0.141 29.673 29.700 -0.280 0.000 0.761 199 E HN 0.356 nan 8.360 nan 0.000 0.451 200 K N -0.138 119.754 120.400 -0.846 0.000 2.379 200 K HA 0.086 4.407 4.320 0.001 0.000 0.194 200 K C 1.528 177.608 176.600 -0.867 0.000 1.031 200 K CA 0.239 55.977 56.287 -0.916 0.000 1.037 200 K CB 0.981 32.622 32.500 -1.432 0.000 0.824 200 K HN 0.083 nan 8.250 nan 0.000 0.516 201 V N -0.277 119.037 119.914 -1.001 0.000 3.430 201 V HA 0.449 4.570 4.120 0.001 0.000 0.211 201 V C -0.188 175.547 176.094 -0.599 0.000 1.173 201 V CA 0.493 62.197 62.300 -0.993 0.000 1.310 201 V CB 0.604 31.230 31.823 -1.995 0.000 1.361 201 V HN 0.162 nan 8.190 nan 0.000 0.512 202 A N -1.320 121.181 122.820 -0.532 0.000 2.583 202 A HA 0.728 5.049 4.320 0.001 0.000 0.298 202 A C 0.309 177.807 177.584 -0.143 0.000 1.055 202 A CA 0.259 52.142 52.037 -0.256 0.000 0.714 202 A CB 0.716 19.617 19.000 -0.164 0.000 1.277 202 A HN 0.719 nan 8.150 nan 0.000 0.406 203 A N 0.843 123.599 122.820 -0.108 0.000 1.908 203 A HA -0.072 4.249 4.320 0.001 0.000 0.218 203 A C 1.735 179.284 177.584 -0.058 0.000 1.181 203 A CA 2.584 54.578 52.037 -0.071 0.000 0.627 203 A CB -0.475 18.484 19.000 -0.068 0.000 0.818 203 A HN 1.105 nan 8.150 nan 0.000 0.445 204 E N -0.089 120.081 120.200 -0.049 0.000 2.058 204 E HA -0.080 4.271 4.350 0.001 0.000 0.194 204 E C 2.008 178.578 176.600 -0.051 0.000 0.997 204 E CA 1.672 58.041 56.400 -0.053 0.000 0.801 204 E CB -0.807 28.912 29.700 0.031 0.000 0.746 204 E HN 0.419 nan 8.360 nan 0.000 0.450 205 G N 0.015 108.866 108.800 0.084 0.000 2.422 205 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 205 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 205 G C 1.672 176.699 174.900 0.212 0.000 1.146 205 G CA 0.924 46.174 45.100 0.251 0.000 0.769 205 G HN 0.439 nan 8.290 nan 0.000 0.547 206 A N 0.306 123.263 122.820 0.228 0.000 2.019 206 A HA -0.046 4.275 4.320 0.001 0.000 0.219 206 A C 2.275 179.792 177.584 -0.112 0.000 1.164 206 A CA 1.707 53.785 52.037 0.069 0.000 0.644 206 A CB -0.288 18.790 19.000 0.129 0.000 0.805 206 A HN 0.473 nan 8.150 nan 0.000 0.449 207 Q N -1.664 118.027 119.800 -0.181 0.000 2.311 207 Q HA -0.114 4.227 4.340 0.001 0.000 0.203 207 Q C 1.426 177.255 176.000 -0.286 0.000 0.954 207 Q CA 1.441 57.076 55.803 -0.280 0.000 0.885 207 Q CB -0.081 28.405 28.738 -0.420 0.000 0.963 207 Q HN 0.943 nan 8.270 nan 0.000 0.471 208 H N -0.739 118.322 119.070 -0.016 0.000 2.615 208 H HA 0.217 4.773 4.556 0.001 0.000 0.275 208 H C 0.479 175.777 175.328 -0.050 0.000 0.981 208 H CA -0.541 55.498 56.048 -0.014 0.000 1.252 208 H CB 0.900 30.674 29.762 0.021 0.000 1.447 208 H HN 0.077 nan 8.280 nan 0.000 0.498 209 I N 2.632 123.186 120.570 -0.027 0.000 2.683 209 I HA -0.044 4.126 4.170 0.001 0.000 0.286 209 I C -0.256 175.782 176.117 -0.132 0.000 1.175 209 I CA -0.228 60.988 61.300 -0.140 0.000 1.429 209 I CB 0.302 38.011 38.000 -0.483 0.000 1.371 209 I HN 0.129 nan 8.210 nan 0.000 0.569 210 R N 7.413 127.863 120.500 -0.084 0.000 2.390 210 R HA 0.533 4.874 4.340 0.001 0.000 0.291 210 R C -0.872 175.366 176.300 -0.103 0.000 1.070 210 R CA 0.033 56.093 56.100 -0.067 0.000 1.014 210 R CB 0.644 30.912 30.300 -0.052 0.000 1.007 210 R HN 0.532 nan 8.270 nan 0.000 0.466 211 I N 5.418 125.955 120.570 -0.056 0.000 2.439 211 I HA 0.340 4.511 4.170 0.001 0.000 0.283 211 I C -0.130 176.037 176.117 0.083 0.000 1.023 211 I CA -0.711 60.546 61.300 -0.073 0.000 1.100 211 I CB 1.013 38.914 38.000 -0.164 0.000 1.238 211 I HN 0.536 nan 8.210 nan 0.000 0.445 212 I N 2.803 123.424 120.570 0.085 0.000 2.707 212 I HA 0.527 4.698 4.170 0.001 0.000 0.309 212 I C -1.161 175.180 176.117 0.373 0.000 1.001 212 I CA -0.820 60.609 61.300 0.214 0.000 1.129 212 I CB 1.796 39.876 38.000 0.132 0.000 1.308 212 I HN 0.447 nan 8.210 nan 0.000 0.466 213 Y N 2.714 123.227 120.300 0.355 0.000 2.361 213 Y HA 0.775 5.326 4.550 0.001 0.000 0.332 213 Y C -0.039 176.007 175.900 0.243 0.000 1.101 213 Y CA -0.289 58.021 58.100 0.351 0.000 1.137 213 Y CB 1.656 40.306 38.460 0.316 0.000 1.207 213 Y HN 0.859 nan 8.280 nan 0.000 0.463 214 G N 1.274 109.470 108.800 -1.007 0.000 2.660 214 G HA2 0.543 4.504 3.960 0.001 0.000 0.294 214 G HA3 0.543 4.504 3.960 0.001 0.000 0.294 214 G C -0.737 173.544 174.900 -1.032 0.000 1.369 214 G CA -0.710 43.970 45.100 -0.700 0.000 0.912 214 G HN 1.441 nan 8.290 nan 0.000 0.479 215 G N -0.553 107.956 108.800 -0.485 0.000 2.730 215 G HA2 0.368 4.329 3.960 0.001 0.000 0.644 215 G HA3 0.368 4.329 3.960 0.001 0.000 0.644 215 G C 0.435 175.278 174.900 -0.094 0.000 1.168 215 G CA 0.252 45.145 45.100 -0.346 0.000 1.240 215 G HN 1.929 nan 8.290 nan 0.000 0.551 216 S N -2.364 113.316 115.700 -0.034 0.000 3.490 216 S HA -0.132 4.339 4.470 0.001 0.000 0.301 216 S C 1.272 175.908 174.600 0.060 0.000 1.233 216 S CA 1.498 59.713 58.200 0.025 0.000 0.914 216 S CB -1.412 61.813 63.200 0.041 0.000 1.047 216 S HN 2.450 nan 8.310 nan 0.000 0.602 217 A N 1.520 124.382 122.820 0.070 0.000 2.409 217 A HA 0.613 4.933 4.320 0.001 0.000 0.262 217 A C 0.406 177.970 177.584 -0.032 0.000 1.113 217 A CA 0.325 52.383 52.037 0.036 0.000 0.790 217 A CB 0.231 19.268 19.000 0.063 0.000 1.046 217 A HN 0.738 nan 8.150 nan 0.000 0.496 218 N N 0.586 119.232 118.700 -0.089 0.000 3.204 218 N HA 0.509 5.249 4.740 0.001 0.000 0.285 218 N C 0.920 176.368 175.510 -0.104 0.000 1.536 218 N CA -0.125 52.890 53.050 -0.060 0.000 0.832 218 N CB 0.196 38.674 38.487 -0.015 0.000 1.645 218 N HN 0.310 nan 8.380 nan 0.000 0.586 219 G N -0.787 107.981 108.800 -0.052 0.000 2.450 219 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 219 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 219 G C 1.034 175.901 174.900 -0.055 0.000 1.130 219 G CA 1.510 46.577 45.100 -0.054 0.000 0.760 219 G HN 0.803 nan 8.290 nan 0.000 0.557 220 S N 0.673 116.346 115.700 -0.044 0.000 2.528 220 S HA 0.003 4.473 4.470 0.001 0.000 0.219 220 S C 1.584 176.156 174.600 -0.045 0.000 0.985 220 S CA 0.939 59.118 58.200 -0.034 0.000 0.914 220 S CB -0.056 63.133 63.200 -0.019 0.000 0.776 220 S HN 0.555 nan 8.310 nan 0.000 0.526 221 N N 0.604 119.260 118.700 -0.074 0.000 2.166 221 N HA 0.056 4.796 4.740 0.001 0.000 0.213 221 N C 1.544 176.971 175.510 -0.139 0.000 1.222 221 N CA 0.401 53.403 53.050 -0.081 0.000 0.900 221 N CB -0.789 37.661 38.487 -0.061 0.000 1.055 221 N HN 0.536 nan 8.380 nan 0.000 0.515 222 C N -0.741 118.416 119.300 -0.238 0.000 2.446 222 C HA 0.125 4.586 4.460 0.001 0.000 0.279 222 C C 2.232 177.156 174.990 -0.111 0.000 1.366 222 C CA 0.572 59.313 59.018 -0.461 0.000 1.763 222 C CB -1.041 26.159 27.740 -0.900 0.000 1.929 222 C HN 0.533 nan 8.230 nan 0.000 0.509 223 E N 1.368 121.550 120.200 -0.030 0.000 2.051 223 E HA -0.206 4.145 4.350 0.001 0.000 0.192 223 E C 1.922 178.559 176.600 0.062 0.000 0.991 223 E CA 1.233 57.666 56.400 0.054 0.000 0.799 223 E CB -0.023 29.693 29.700 0.026 0.000 0.748 223 E HN 0.499 nan 8.360 nan 0.000 0.449 224 K N 0.403 120.814 120.400 0.019 0.000 2.147 224 K HA -0.111 4.210 4.320 0.001 0.000 0.205 224 K C 2.232 178.845 176.600 0.021 0.000 1.049 224 K CA 0.771 57.066 56.287 0.012 0.000 0.936 224 K CB -0.357 32.136 32.500 -0.011 0.000 0.722 224 K HN 0.294 nan 8.250 nan 0.000 0.446 225 L N -0.107 121.138 121.223 0.037 0.000 2.072 225 L HA -0.032 4.309 4.340 0.001 0.000 0.205 225 L C 2.410 179.391 176.870 0.185 0.000 1.079 225 L CA 1.311 56.192 54.840 0.067 0.000 0.752 225 L CB -0.767 41.338 42.059 0.077 0.000 0.906 225 L HN 0.227 nan 8.230 nan 0.000 0.436 226 G N -0.972 108.028 108.800 0.334 0.000 2.498 226 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 226 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 226 G C 1.410 176.371 174.900 0.101 0.000 1.119 226 G CA 0.170 45.422 45.100 0.253 0.000 0.766 226 G HN 0.424 nan 8.290 nan 0.000 0.552 227 Q N -0.734 119.114 119.800 0.080 0.000 2.451 227 Q HA 0.071 4.412 4.340 0.001 0.000 0.206 227 Q C 0.493 176.505 176.000 0.021 0.000 0.947 227 Q CA -0.179 55.649 55.803 0.042 0.000 0.937 227 Q CB 0.238 28.996 28.738 0.033 0.000 1.025 227 Q HN 0.380 nan 8.270 nan 0.000 0.511 228 C N 3.043 122.350 119.300 0.012 0.000 2.576 228 C HA 0.087 4.548 4.460 0.001 0.000 0.401 228 C C -0.581 174.406 174.990 -0.005 0.000 1.314 228 C CA -1.503 57.508 59.018 -0.011 0.000 1.855 228 C CB 0.582 28.293 27.740 -0.049 0.000 2.537 228 C HN 0.377 nan 8.230 nan 0.000 0.578 229 P HA -0.191 nan 4.420 nan 0.000 0.216 229 P C 0.740 178.052 177.300 0.021 0.000 1.154 229 P CA 1.739 64.845 63.100 0.010 0.000 0.865 229 P CB 0.101 31.806 31.700 0.009 0.000 0.789 230 N N -0.596 118.122 118.700 0.031 0.000 2.322 230 N HA 0.132 4.873 4.740 0.001 0.000 0.194 230 N C 0.507 176.119 175.510 0.171 0.000 1.126 230 N CA 0.165 53.268 53.050 0.089 0.000 0.845 230 N CB 0.252 38.813 38.487 0.124 0.000 0.976 230 N HN 0.308 nan 8.380 nan 0.000 0.475 231 I N 1.261 121.864 120.570 0.054 0.000 2.337 231 I HA 0.123 4.294 4.170 0.001 0.000 0.285 231 I C 0.302 176.427 176.117 0.014 0.000 1.041 231 I CA -0.331 61.002 61.300 0.056 0.000 1.199 231 I CB 1.064 39.027 38.000 -0.062 0.000 1.370 231 I HN -0.251 nan 8.210 nan 0.000 0.470 232 D N 5.095 125.519 120.400 0.040 0.000 2.349 232 D HA 0.177 4.818 4.640 0.001 0.000 0.224 232 D C 0.956 177.178 176.300 -0.129 0.000 1.029 232 D CA 0.471 54.458 54.000 -0.022 0.000 0.879 232 D CB 0.962 41.777 40.800 0.026 0.000 0.906 232 D HN 0.794 nan 8.370 nan 0.000 0.528 233 G N -0.258 108.355 108.800 -0.311 0.000 2.367 233 G HA2 0.316 4.277 3.960 0.001 0.000 0.272 233 G HA3 0.316 4.277 3.960 0.001 0.000 0.272 233 G C -1.818 172.605 174.900 -0.795 0.000 1.271 233 G CA -0.976 43.701 45.100 -0.705 0.000 0.893 233 G HN 0.029 nan 8.290 nan 0.000 0.485 234 F N -0.956 119.141 119.950 0.245 0.000 2.613 234 F HA 0.754 5.281 4.527 0.000 0.000 0.310 234 F C -0.578 175.366 175.800 0.241 0.000 1.085 234 F CA -1.002 57.136 58.000 0.231 0.000 0.945 234 F CB 2.160 41.283 39.000 0.205 0.000 1.298 234 F HN 0.458 nan 8.300 nan 0.000 0.455 235 L N 3.110 124.542 121.223 0.348 0.000 2.295 235 L HA 0.710 5.051 4.340 0.001 0.000 0.281 235 L C -1.158 175.845 176.870 0.222 0.000 1.018 235 L CA -0.596 54.399 54.840 0.258 0.000 0.841 235 L CB 0.888 43.026 42.059 0.131 0.000 1.218 235 L HN 0.417 nan 8.230 nan 0.000 0.424 236 V N 5.751 125.836 119.914 0.286 0.000 2.407 236 V HA 0.630 4.751 4.120 0.001 0.000 0.278 236 V C 0.924 177.111 176.094 0.156 0.000 1.037 236 V CA 0.211 62.656 62.300 0.241 0.000 0.900 236 V CB 0.648 32.709 31.823 0.398 0.000 0.983 236 V HN 0.866 nan 8.190 nan 0.000 0.459 237 G N 3.267 112.130 108.800 0.105 0.000 2.593 237 G HA2 0.272 4.233 3.960 0.001 0.000 0.212 237 G HA3 0.272 4.233 3.960 0.001 0.000 0.212 237 G C 1.395 176.325 174.900 0.050 0.000 1.934 237 G CA 0.553 45.697 45.100 0.074 0.000 0.861 237 G HN 0.867 nan 8.290 nan 0.000 0.629 238 G N 0.967 109.780 108.800 0.021 0.000 2.469 238 G HA2 0.006 3.966 3.960 0.001 0.000 0.219 238 G HA3 0.006 3.966 3.960 0.001 0.000 0.219 238 G C 1.993 176.892 174.900 -0.001 0.000 1.150 238 G CA 1.869 46.962 45.100 -0.011 0.000 0.763 238 G HN 0.824 nan 8.290 nan 0.000 0.561 239 A N 1.011 123.859 122.820 0.046 0.000 2.125 239 A HA 0.036 4.357 4.320 0.001 0.000 0.219 239 A C 2.609 180.280 177.584 0.145 0.000 1.156 239 A CA 2.214 54.304 52.037 0.088 0.000 0.671 239 A CB -0.522 18.544 19.000 0.110 0.000 0.794 239 A HN 0.788 nan 8.150 nan 0.000 0.459 240 S N -0.605 115.145 115.700 0.083 0.000 2.522 240 S HA 0.093 4.564 4.470 0.001 0.000 0.227 240 S C 1.377 175.953 174.600 -0.040 0.000 0.986 240 S CA 0.788 58.916 58.200 -0.120 0.000 0.929 240 S CB -0.437 62.614 63.200 -0.248 0.000 0.769 240 S HN 0.469 nan 8.310 nan 0.000 0.529 241 L N -0.015 121.140 121.223 -0.113 0.000 2.592 241 L HA 0.336 4.677 4.340 0.001 0.000 0.227 241 L C 0.622 177.300 176.870 -0.321 0.000 1.127 241 L CA 0.192 54.813 54.840 -0.364 0.000 0.884 241 L CB -0.080 41.767 42.059 -0.353 0.000 1.065 241 L HN 0.177 nan 8.230 nan 0.000 0.457 242 K N -0.064 120.331 120.400 -0.010 0.000 2.306 242 K HA 0.337 4.658 4.320 0.001 0.000 0.236 242 K C -1.700 175.037 176.600 0.227 0.000 1.013 242 K CA -1.816 54.516 56.287 0.075 0.000 0.857 242 K CB 1.386 33.912 32.500 0.043 0.000 1.214 242 K HN -0.378 nan 8.250 nan 0.000 0.449 243 P HA -0.219 nan 4.420 nan 0.000 0.222 243 P C 0.576 177.931 177.300 0.092 0.000 1.147 243 P CA 1.341 64.520 63.100 0.131 0.000 0.790 243 P CB 0.132 31.881 31.700 0.080 0.000 0.780 244 E N -0.781 119.477 120.200 0.097 0.000 2.338 244 E HA -0.184 4.166 4.350 0.001 0.000 0.197 244 E C 1.865 178.516 176.600 0.085 0.000 1.007 244 E CA 0.255 56.692 56.400 0.063 0.000 0.849 244 E CB -1.199 28.534 29.700 0.054 0.000 0.774 244 E HN 0.204 nan 8.360 nan 0.000 0.506 245 F N 1.211 121.166 119.950 0.008 0.000 2.126 245 F HA -0.167 4.362 4.527 0.002 0.000 0.299 245 F C 2.042 177.803 175.800 -0.066 0.000 1.096 245 F CA 1.414 59.423 58.000 0.015 0.000 1.255 245 F CB 0.047 39.096 39.000 0.082 0.000 0.997 245 F HN -0.017 nan 8.300 nan 0.000 0.479 246 M N -0.004 119.481 119.600 -0.193 0.000 2.229 246 M HA -0.163 4.318 4.480 0.001 0.000 0.264 246 M C 1.997 178.035 176.300 -0.437 0.000 1.063 246 M CA 1.897 56.862 55.300 -0.559 0.000 1.114 246 M CB -0.910 31.166 32.600 -0.874 0.000 1.387 246 M HN -0.012 nan 8.290 nan 0.000 0.420 247 T N 0.056 114.481 114.554 -0.216 0.000 2.777 247 T HA -0.093 4.257 4.350 0.001 0.000 0.266 247 T C 1.818 176.466 174.700 -0.087 0.000 1.040 247 T CA 1.310 63.353 62.100 -0.096 0.000 1.141 247 T CB -0.203 68.640 68.868 -0.041 0.000 0.868 247 T HN 0.371 nan 8.240 nan 0.000 0.444 248 M N 0.363 119.888 119.600 -0.126 0.000 2.159 248 M HA -0.016 4.465 4.480 0.001 0.000 0.263 248 M C 2.183 178.438 176.300 -0.075 0.000 1.063 248 M CA 1.541 56.786 55.300 -0.092 0.000 1.110 248 M CB -0.647 31.889 32.600 -0.107 0.000 1.374 248 M HN 0.226 nan 8.290 nan 0.000 0.411 249 I N 0.281 120.712 120.570 -0.231 0.000 2.179 249 I HA -0.316 3.855 4.170 0.001 0.000 0.242 249 I C 1.918 178.013 176.117 -0.036 0.000 1.088 249 I CA 1.235 62.428 61.300 -0.179 0.000 1.357 249 I CB -0.657 37.191 38.000 -0.253 0.000 1.051 249 I HN 0.274 nan 8.210 nan 0.000 0.409 250 D N 1.059 121.461 120.400 0.003 0.000 2.117 250 D HA -0.147 4.494 4.640 0.001 0.000 0.197 250 D C 2.259 178.584 176.300 0.041 0.000 0.987 250 D CA 1.390 55.421 54.000 0.052 0.000 0.829 250 D CB -0.264 40.589 40.800 0.089 0.000 0.961 250 D HN 0.351 nan 8.370 nan 0.000 0.460 251 I N 0.443 121.039 120.570 0.042 0.000 2.226 251 I HA -0.241 3.929 4.170 0.001 0.000 0.245 251 I C 2.350 178.528 176.117 0.103 0.000 1.100 251 I CA 0.495 61.835 61.300 0.065 0.000 1.374 251 I CB -0.108 37.928 38.000 0.060 0.000 1.057 251 I HN 0.006 nan 8.210 nan 0.000 0.413 252 L N 0.356 121.660 121.223 0.135 0.000 2.056 252 L HA -0.167 4.174 4.340 0.001 0.000 0.207 252 L C 2.444 179.341 176.870 0.045 0.000 1.078 252 L CA 2.086 57.000 54.840 0.123 0.000 0.749 252 L CB -0.898 41.219 42.059 0.098 0.000 0.901 252 L HN 0.150 nan 8.230 nan 0.000 0.433 253 T N -0.558 114.014 114.554 0.030 0.000 2.674 253 T HA -0.229 4.122 4.350 0.001 0.000 0.265 253 T C 1.891 176.604 174.700 0.021 0.000 1.039 253 T CA 1.774 63.883 62.100 0.016 0.000 1.150 253 T CB -0.215 68.660 68.868 0.011 0.000 0.864 253 T HN 0.319 nan 8.240 nan 0.000 0.427 254 K N 0.333 120.750 120.400 0.029 0.000 2.211 254 K HA -0.079 4.241 4.320 0.001 0.000 0.203 254 K C 2.158 178.776 176.600 0.030 0.000 1.050 254 K CA 1.171 57.474 56.287 0.026 0.000 0.945 254 K CB -0.074 32.442 32.500 0.028 0.000 0.732 254 K HN 0.235 nan 8.250 nan 0.000 0.451 255 T N 1.022 115.601 114.554 0.041 0.000 2.851 255 T HA -0.042 4.309 4.350 0.001 0.000 0.262 255 T C 0.724 175.442 174.700 0.031 0.000 1.043 255 T CA 0.858 62.984 62.100 0.044 0.000 1.140 255 T CB 0.025 68.937 68.868 0.072 0.000 0.872 255 T HN 0.391 nan 8.240 nan 0.000 0.446 256 R N 0.000 120.514 120.500 0.024 0.000 2.786 256 R HA 0.000 4.341 4.340 0.001 0.000 0.208 256 R CA 0.000 56.109 56.100 0.016 0.000 0.921 256 R CB 0.000 30.305 30.300 0.008 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535