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 1ndm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 2 I N 1.125 121.665 120.570 -0.050 0.000 2.396 2 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 2 I C 0.118 176.207 176.117 -0.046 0.000 1.056 2 I CA -0.412 60.863 61.300 -0.041 0.000 1.365 2 I CB 0.851 38.822 38.000 -0.048 0.000 1.407 2 I HN -0.036 nan 8.210 nan 0.000 0.509 3 V N 8.018 127.916 119.914 -0.028 0.000 2.439 3 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 3 V C 0.187 176.268 176.094 -0.022 0.000 1.039 3 V CA -0.531 61.757 62.300 -0.020 0.000 0.913 3 V CB 1.458 33.278 31.823 -0.006 0.000 0.983 3 V HN 0.457 nan 8.190 nan 0.000 0.460 4 L N 4.637 125.844 121.223 -0.026 0.000 2.287 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 4 L C 0.031 176.901 176.870 -0.000 0.000 1.022 4 L CA -0.162 54.656 54.840 -0.037 0.000 0.814 4 L CB 1.763 43.769 42.059 -0.089 0.000 1.217 4 L HN 0.576 nan 8.230 nan 0.000 0.420 5 T N 2.682 117.244 114.554 0.013 0.000 2.779 5 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 5 T C -0.426 174.299 174.700 0.042 0.000 0.987 5 T CA -0.560 61.557 62.100 0.028 0.000 0.966 5 T CB 1.604 70.491 68.868 0.031 0.000 0.933 5 T HN 0.472 nan 8.240 nan 0.000 0.442 6 Q N 1.852 121.678 119.800 0.043 0.000 2.333 6 Q HA 0.640 4.980 4.340 -0.000 0.000 0.268 6 Q C -0.974 175.057 176.000 0.050 0.000 1.007 6 Q CA -0.650 55.192 55.803 0.065 0.000 0.810 6 Q CB 1.807 30.580 28.738 0.058 0.000 1.264 6 Q HN 0.585 nan 8.270 nan 0.000 0.452 7 S N 2.752 118.489 115.700 0.061 0.000 2.548 7 S HA 0.582 5.051 4.470 -0.000 0.000 0.276 7 S C -2.504 172.120 174.600 0.040 0.000 1.129 7 S CA -1.090 57.133 58.200 0.039 0.000 0.931 7 S CB 1.696 64.915 63.200 0.033 0.000 1.068 7 S HN 0.410 nan 8.310 nan 0.000 0.480 8 P HA 0.416 nan 4.420 nan 0.000 0.274 8 P C 0.315 177.619 177.300 0.008 0.000 1.256 8 P CA -0.575 62.532 63.100 0.012 0.000 0.795 8 P CB 0.458 32.162 31.700 0.007 0.000 1.038 9 A N 0.114 122.930 122.820 -0.005 0.000 2.066 9 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 9 A C 0.662 178.236 177.584 -0.017 0.000 1.157 9 A CA 1.407 53.432 52.037 -0.019 0.000 0.670 9 A CB -0.592 18.390 19.000 -0.029 0.000 0.804 9 A HN 0.568 nan 8.150 nan 0.000 0.453 10 T N -0.602 113.948 114.554 -0.007 0.000 2.912 10 T HA 0.592 4.942 4.350 -0.000 0.000 0.299 10 T C -1.200 173.516 174.700 0.025 0.000 1.052 10 T CA -0.295 61.811 62.100 0.011 0.000 0.996 10 T CB 1.716 70.580 68.868 -0.006 0.000 1.070 10 T HN 0.196 nan 8.240 nan 0.000 0.465 11 L N 2.093 123.345 121.223 0.050 0.000 2.476 11 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 11 L C -0.617 176.314 176.870 0.101 0.000 0.965 11 L CA -0.456 54.412 54.840 0.047 0.000 0.845 11 L CB 1.731 43.791 42.059 0.002 0.000 1.259 11 L HN 0.629 nan 8.230 nan 0.000 0.403 12 S N 3.011 118.785 115.700 0.124 0.000 2.525 12 S HA 0.671 5.141 4.470 -0.000 0.000 0.278 12 S C -0.664 174.033 174.600 0.162 0.000 1.234 12 S CA -0.460 57.858 58.200 0.197 0.000 1.058 12 S CB 1.996 65.332 63.200 0.227 0.000 0.983 12 S HN 0.428 nan 8.310 nan 0.000 0.495 13 V N 2.613 122.663 119.914 0.228 0.000 3.087 13 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 13 V C -0.941 175.293 176.094 0.233 0.000 1.187 13 V CA -0.446 61.957 62.300 0.173 0.000 0.999 13 V CB 2.649 34.519 31.823 0.079 0.000 1.049 13 V HN 0.871 nan 8.190 nan 0.000 0.431 14 T N 6.987 121.623 114.554 0.138 0.000 2.767 14 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 14 T C -2.786 171.987 174.700 0.121 0.000 0.973 14 T CA -1.013 61.152 62.100 0.109 0.000 0.996 14 T CB 1.501 70.396 68.868 0.044 0.000 0.927 14 T HN 0.568 nan 8.240 nan 0.000 0.456 15 P HA 0.140 nan 4.420 nan 0.000 0.261 15 P C 1.060 178.392 177.300 0.053 0.000 1.165 15 P CA 1.238 64.420 63.100 0.137 0.000 0.759 15 P CB 0.262 32.033 31.700 0.118 0.000 0.772 16 G N 2.171 110.985 108.800 0.024 0.000 2.339 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 16 G C 0.016 174.903 174.900 -0.022 0.000 1.015 16 G CA -0.327 44.771 45.100 -0.004 0.000 0.635 16 G HN 0.503 nan 8.290 nan 0.000 0.499 17 D N 0.967 121.358 120.400 -0.015 0.000 2.387 17 D HA 0.675 5.315 4.640 -0.000 0.000 0.251 17 D C 0.320 176.581 176.300 -0.064 0.000 1.141 17 D CA 0.267 54.249 54.000 -0.030 0.000 0.987 17 D CB 1.414 42.207 40.800 -0.012 0.000 1.116 17 D HN 0.206 nan 8.370 nan 0.000 0.491 18 S N -0.638 115.017 115.700 -0.074 0.000 2.638 18 S HA 0.720 5.190 4.470 -0.000 0.000 0.298 18 S C -0.248 174.286 174.600 -0.111 0.000 1.111 18 S CA -0.773 57.361 58.200 -0.110 0.000 1.027 18 S CB 1.740 64.878 63.200 -0.104 0.000 1.064 18 S HN 0.361 nan 8.310 nan 0.000 0.525 19 V N -1.096 118.728 119.914 -0.150 0.000 3.159 19 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 19 V C -0.746 175.248 176.094 -0.167 0.000 1.190 19 V CA -0.663 61.549 62.300 -0.146 0.000 1.037 19 V CB 1.900 33.619 31.823 -0.174 0.000 1.060 19 V HN 0.687 nan 8.190 nan 0.000 0.437 20 S N 2.366 117.982 115.700 -0.141 0.000 2.532 20 S HA 0.785 5.255 4.470 -0.000 0.000 0.299 20 S C -0.801 173.719 174.600 -0.134 0.000 1.105 20 S CA -0.575 57.538 58.200 -0.145 0.000 1.018 20 S CB 1.305 64.449 63.200 -0.093 0.000 1.021 20 S HN 0.734 nan 8.310 nan 0.000 0.483 21 L N 2.296 123.408 121.223 -0.185 0.000 2.322 21 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 21 L C 0.225 177.134 176.870 0.066 0.000 1.014 21 L CA -0.541 54.242 54.840 -0.095 0.000 0.815 21 L CB 1.914 43.863 42.059 -0.184 0.000 1.247 21 L HN 0.563 nan 8.230 nan 0.000 0.421 22 S N 1.884 117.690 115.700 0.177 0.000 2.525 22 S HA 0.540 5.010 4.470 -0.000 0.000 0.290 22 S C -0.893 173.921 174.600 0.357 0.000 1.152 22 S CA -0.447 57.905 58.200 0.253 0.000 1.072 22 S CB 1.294 64.575 63.200 0.136 0.000 1.027 22 S HN 0.730 nan 8.310 nan 0.000 0.500 23 c N 5.341 124.164 118.600 0.371 0.000 2.599 23 c HA 0.730 5.300 4.570 -0.000 0.000 0.354 23 c C -1.056 173.170 174.090 0.228 0.000 1.092 23 c CA -0.558 55.893 56.329 0.204 0.000 1.280 23 c CB 0.202 42.682 42.510 -0.049 0.000 1.829 23 c HN 1.025 nan 8.230 nan 0.000 0.454 24 R N 3.246 123.831 120.500 0.143 0.000 2.514 24 R HA 0.825 5.165 4.340 -0.000 0.000 0.301 24 R C -0.329 176.028 176.300 0.094 0.000 0.962 24 R CA 0.078 56.269 56.100 0.153 0.000 0.882 24 R CB 1.798 32.159 30.300 0.103 0.000 1.143 24 R HN 0.916 nan 8.270 nan 0.000 0.452 25 A N 0.906 123.800 122.820 0.123 0.000 2.324 25 A HA 0.356 4.676 4.320 -0.000 0.000 0.330 25 A C 0.731 178.345 177.584 0.051 0.000 1.165 25 A CA -0.376 51.695 52.037 0.057 0.000 0.813 25 A CB 1.068 20.102 19.000 0.055 0.000 1.197 25 A HN 0.885 nan 8.150 nan 0.000 0.484 26 S N 1.354 117.068 115.700 0.024 0.000 2.474 26 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 26 S C 0.550 175.164 174.600 0.024 0.000 0.997 26 S CA 1.032 59.245 58.200 0.021 0.000 0.949 26 S CB -0.240 62.965 63.200 0.009 0.000 0.766 26 S HN 0.737 nan 8.310 nan 0.000 0.517 27 Q N 0.550 120.367 119.800 0.028 0.000 2.389 27 Q HA 0.499 4.839 4.340 -0.000 0.000 0.277 27 Q C -1.158 174.874 176.000 0.053 0.000 1.082 27 Q CA -0.510 55.312 55.803 0.032 0.000 0.810 27 Q CB 2.158 30.909 28.738 0.021 0.000 1.374 27 Q HN 0.215 nan 8.270 nan 0.000 0.422 28 S N 1.449 117.182 115.700 0.056 0.000 2.549 28 S HA 0.177 4.646 4.470 -0.000 0.000 0.286 28 S C 0.574 175.224 174.600 0.083 0.000 1.314 28 S CA -0.059 58.189 58.200 0.079 0.000 1.062 28 S CB 0.068 63.301 63.200 0.055 0.000 0.865 28 S HN 0.588 nan 8.310 nan 0.000 0.498 29 I N 1.380 122.028 120.570 0.130 0.000 4.102 29 I HA 0.334 4.504 4.170 -0.000 0.000 0.325 29 I C 0.628 176.826 176.117 0.135 0.000 1.471 29 I CA -0.650 60.704 61.300 0.090 0.000 1.133 29 I CB -0.464 37.534 38.000 -0.004 0.000 1.184 29 I HN 0.626 nan 8.210 nan 0.000 0.451 30 S N 3.253 119.055 115.700 0.171 0.000 4.139 30 S HA -0.362 4.108 4.470 -0.000 0.000 0.603 30 S C 0.885 175.645 174.600 0.266 0.000 1.897 30 S CA 2.072 60.365 58.200 0.156 0.000 4.241 30 S CB -1.299 61.959 63.200 0.096 0.000 0.221 30 S HN 0.928 nan 8.310 nan 0.000 0.488 31 N N 1.669 120.497 118.700 0.212 0.000 2.204 31 N HA 0.244 4.984 4.740 -0.000 0.000 0.219 31 N C -0.427 175.210 175.510 0.212 0.000 1.151 31 N CA -0.048 53.167 53.050 0.275 0.000 0.867 31 N CB -0.261 38.347 38.487 0.202 0.000 1.043 31 N HN 0.495 nan 8.380 nan 0.000 0.516 32 N N 1.412 120.163 118.700 0.085 0.000 3.091 32 N HA 0.109 4.849 4.740 -0.000 0.000 0.301 32 N C -1.266 173.880 175.510 -0.607 0.000 1.325 32 N CA -0.085 52.909 53.050 -0.094 0.000 1.143 32 N CB 0.375 38.870 38.487 0.015 0.000 1.450 32 N HN 0.294 nan 8.380 nan 0.000 0.542 33 L N 1.619 122.378 121.223 -0.774 0.000 2.381 33 L HA 0.431 4.770 4.340 -0.000 0.000 0.274 33 L C -1.100 175.178 176.870 -0.987 0.000 0.988 33 L CA -0.573 53.642 54.840 -1.043 0.000 0.824 33 L CB 0.893 42.107 42.059 -1.409 0.000 1.263 33 L HN 0.352 nan 8.230 nan 0.000 0.410 34 H N 3.043 121.794 119.070 -0.531 0.000 2.621 34 H HA 0.367 4.923 4.556 -0.000 0.000 0.360 34 H C -1.470 173.535 175.328 -0.538 0.000 1.163 34 H CA -0.432 55.338 56.048 -0.463 0.000 1.194 34 H CB 1.391 30.834 29.762 -0.531 0.000 1.649 34 H HN 0.579 nan 8.280 nan 0.000 0.532 35 W N 1.416 122.589 121.300 -0.212 0.000 2.573 35 W HA 0.419 5.079 4.660 -0.000 0.000 0.326 35 W C -0.874 175.496 176.519 -0.249 0.000 1.049 35 W CA -0.495 56.786 57.345 -0.106 0.000 1.220 35 W CB 1.010 30.473 29.460 0.005 0.000 1.373 35 W HN 0.410 nan 8.180 nan 0.000 0.507 36 Y N 1.140 121.647 120.300 0.345 0.000 2.485 36 Y HA 0.370 4.920 4.550 -0.000 0.000 0.345 36 Y C -0.042 175.911 175.900 0.089 0.000 0.998 36 Y CA -1.348 56.863 58.100 0.185 0.000 1.059 36 Y CB 2.110 40.675 38.460 0.175 0.000 1.234 36 Y HN 0.299 nan 8.280 nan 0.000 0.461 37 Q N 2.735 122.566 119.800 0.052 0.000 2.316 37 Q HA 0.410 4.750 4.340 -0.000 0.000 0.264 37 Q C -1.507 174.424 176.000 -0.115 0.000 0.987 37 Q CA -0.847 54.766 55.803 -0.317 0.000 0.852 37 Q CB 1.742 30.221 28.738 -0.433 0.000 1.287 37 Q HN 0.796 nan 8.270 nan 0.000 0.448 38 Q N 3.538 123.274 119.800 -0.106 0.000 2.292 38 Q HA 0.353 4.692 4.340 -0.000 0.000 0.270 38 Q C -1.374 174.628 176.000 0.003 0.000 1.024 38 Q CA -0.821 54.979 55.803 -0.005 0.000 0.768 38 Q CB 1.280 30.060 28.738 0.070 0.000 1.250 38 Q HN 0.410 nan 8.270 nan 0.000 0.447 39 K N 1.242 121.644 120.400 0.003 0.000 2.106 39 K HA 0.381 4.701 4.320 -0.000 0.000 0.246 39 K C -0.206 176.414 176.600 0.033 0.000 0.987 39 K CA -0.481 55.825 56.287 0.031 0.000 0.904 39 K CB 1.481 34.000 32.500 0.032 0.000 1.071 39 K HN 0.839 nan 8.250 nan 0.000 0.453 40 S N -0.532 115.196 115.700 0.047 0.000 2.563 40 S HA 0.136 4.606 4.470 -0.000 0.000 0.284 40 S C 0.843 175.457 174.600 0.023 0.000 1.331 40 S CA 0.646 58.870 58.200 0.040 0.000 1.047 40 S CB -0.625 62.605 63.200 0.050 0.000 0.859 40 S HN 0.908 nan 8.310 nan 0.000 0.514 41 H N -1.397 117.681 119.070 0.013 0.000 2.713 41 H HA -0.124 4.432 4.556 -0.000 0.000 0.311 41 H C -0.069 175.258 175.328 -0.002 0.000 1.175 41 H CA 1.269 57.320 56.048 0.004 0.000 1.143 41 H CB -2.534 27.233 29.762 0.010 0.000 1.434 41 H HN 0.889 nan 8.280 nan 0.000 0.418 42 E N -0.413 119.781 120.200 -0.010 0.000 2.390 42 E HA 0.521 4.871 4.350 -0.000 0.000 0.280 42 E C -0.099 176.478 176.600 -0.038 0.000 0.992 42 E CA -0.262 56.129 56.400 -0.016 0.000 0.790 42 E CB 1.945 31.642 29.700 -0.004 0.000 1.248 42 E HN 0.807 nan 8.360 nan 0.000 0.447 43 S N 0.806 116.481 115.700 -0.042 0.000 2.617 43 S HA 0.499 4.969 4.470 -0.000 0.000 0.269 43 S C -2.438 172.125 174.600 -0.062 0.000 1.292 43 S CA -1.244 56.915 58.200 -0.068 0.000 1.010 43 S CB 0.566 63.733 63.200 -0.054 0.000 0.944 43 S HN 0.167 nan 8.310 nan 0.000 0.536 44 P HA 0.262 nan 4.420 nan 0.000 0.269 44 P C -0.640 176.699 177.300 0.066 0.000 1.209 44 P CA -0.248 62.816 63.100 -0.059 0.000 0.776 44 P CB 0.375 31.914 31.700 -0.268 0.000 0.876 45 R N 2.936 123.510 120.500 0.122 0.000 2.437 45 R HA 0.430 4.770 4.340 -0.000 0.000 0.310 45 R C -0.926 175.471 176.300 0.161 0.000 0.955 45 R CA -1.014 55.149 56.100 0.105 0.000 0.851 45 R CB 0.484 30.789 30.300 0.008 0.000 1.161 45 R HN 0.330 nan 8.270 nan 0.000 0.446 46 L N 5.780 127.078 121.223 0.125 0.000 2.410 46 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 46 L C -0.044 176.756 176.870 -0.116 0.000 1.144 46 L CA 0.566 55.347 54.840 -0.099 0.000 0.863 46 L CB 0.734 42.717 42.059 -0.127 0.000 1.140 46 L HN 0.865 nan 8.230 nan 0.000 0.463 47 L N 5.319 126.456 121.223 -0.143 0.000 2.349 47 L HA 0.301 4.641 4.340 -0.000 0.000 0.200 47 L C 0.014 176.856 176.870 -0.047 0.000 1.064 47 L CA 0.108 54.870 54.840 -0.130 0.000 0.821 47 L CB 0.148 42.102 42.059 -0.175 0.000 1.027 47 L HN 0.454 nan 8.230 nan 0.000 0.476 48 I N 0.637 121.212 120.570 0.008 0.000 2.722 48 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 48 I C -0.804 175.353 176.117 0.065 0.000 1.161 48 I CA -0.469 60.879 61.300 0.080 0.000 1.032 48 I CB 2.188 40.297 38.000 0.181 0.000 1.244 48 I HN 0.140 nan 8.210 nan 0.000 0.421 49 K N 3.763 124.207 120.400 0.074 0.000 2.328 49 K HA 0.563 4.883 4.320 -0.000 0.000 0.246 49 K C -1.194 175.533 176.600 0.212 0.000 0.955 49 K CA -0.641 55.692 56.287 0.076 0.000 0.817 49 K CB 1.496 33.920 32.500 -0.126 0.000 1.208 49 K HN 0.319 nan 8.250 nan 0.000 0.432 50 Y N 0.860 121.359 120.300 0.331 0.000 3.001 50 Y HA -0.320 4.230 4.550 -0.000 0.000 0.199 50 Y C 1.137 177.104 175.900 0.112 0.000 1.320 50 Y CA 0.992 59.164 58.100 0.120 0.000 0.974 50 Y CB -2.442 36.091 38.460 0.123 0.000 1.291 50 Y HN 1.058 nan 8.280 nan 0.000 0.465 51 A N -1.138 121.804 122.820 0.203 0.000 3.330 51 A HA -0.401 3.919 4.320 -0.000 0.000 0.239 51 A C 1.743 179.509 177.584 0.303 0.000 0.493 51 A CA 3.198 55.433 52.037 0.331 0.000 1.116 51 A CB -1.920 17.337 19.000 0.430 0.000 1.342 51 A HN 1.801 nan 8.150 nan 0.000 0.670 52 S N -2.221 113.617 115.700 0.230 0.000 2.760 52 S HA 0.315 4.785 4.470 -0.000 0.000 0.263 52 S C -0.011 174.671 174.600 0.136 0.000 1.007 52 S CA 0.416 58.715 58.200 0.165 0.000 1.358 52 S CB -0.084 63.193 63.200 0.128 0.000 1.228 52 S HN 0.718 nan 8.310 nan 0.000 0.684 53 Q N 3.151 123.048 119.800 0.163 0.000 2.296 53 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 53 Q C 0.073 176.137 176.000 0.108 0.000 0.981 53 Q CA -0.164 55.720 55.803 0.135 0.000 0.905 53 Q CB 1.081 29.926 28.738 0.179 0.000 1.186 53 Q HN 0.601 nan 8.270 nan 0.000 0.399 54 S N 2.673 118.422 115.700 0.082 0.000 2.603 54 S HA 0.439 4.909 4.470 -0.000 0.000 0.268 54 S C 0.129 174.760 174.600 0.051 0.000 1.317 54 S CA -0.700 57.540 58.200 0.066 0.000 1.012 54 S CB 0.784 64.021 63.200 0.061 0.000 0.926 54 S HN 0.440 nan 8.310 nan 0.000 0.539 55 I N 1.598 122.190 120.570 0.037 0.000 2.441 55 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 55 I C 0.693 176.825 176.117 0.025 0.000 0.994 55 I CA -0.565 60.747 61.300 0.020 0.000 1.144 55 I CB 1.442 39.437 38.000 -0.007 0.000 1.314 55 I HN 0.828 nan 8.210 nan 0.000 0.445 56 S N 3.580 119.294 115.700 0.023 0.000 2.537 56 S HA 0.367 4.837 4.470 -0.000 0.000 0.286 56 S C 1.116 175.731 174.600 0.025 0.000 1.299 56 S CA 0.852 59.067 58.200 0.026 0.000 1.067 56 S CB 0.030 63.243 63.200 0.022 0.000 0.864 56 S HN 1.152 nan 8.310 nan 0.000 0.494 57 G N 3.943 112.762 108.800 0.033 0.000 2.176 57 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.253 57 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.253 57 G C 0.013 174.941 174.900 0.047 0.000 0.979 57 G CA 0.048 45.170 45.100 0.036 0.000 0.641 57 G HN 0.652 nan 8.290 nan 0.000 0.530 58 I N 1.703 122.305 120.570 0.053 0.000 2.331 58 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 58 I C -1.759 174.452 176.117 0.157 0.000 0.998 58 I CA -2.966 58.379 61.300 0.076 0.000 1.267 58 I CB 0.636 38.654 38.000 0.030 0.000 1.386 58 I HN -0.151 nan 8.210 nan 0.000 0.476 59 P HA -0.011 nan 4.420 nan 0.000 0.261 59 P C 0.977 178.398 177.300 0.202 0.000 1.173 59 P CA 0.220 63.449 63.100 0.215 0.000 0.760 59 P CB 0.451 32.298 31.700 0.245 0.000 0.783 60 S N 3.584 119.341 115.700 0.095 0.000 2.493 60 S HA -0.220 4.250 4.470 -0.000 0.000 0.243 60 S C 1.500 176.111 174.600 0.018 0.000 0.991 60 S CA 0.759 58.997 58.200 0.063 0.000 0.957 60 S CB -0.662 62.557 63.200 0.030 0.000 0.756 60 S HN 0.591 nan 8.310 nan 0.000 0.521 61 R N -0.135 120.332 120.500 -0.056 0.000 2.189 61 R HA 0.128 4.468 4.340 -0.000 0.000 0.223 61 R C -0.301 175.849 176.300 -0.250 0.000 1.092 61 R CA 0.377 56.361 56.100 -0.194 0.000 0.989 61 R CB -0.576 29.536 30.300 -0.313 0.000 0.876 61 R HN 0.391 nan 8.270 nan 0.000 0.457 62 F N 2.033 121.957 119.950 -0.043 0.000 2.396 62 F HA 0.301 4.828 4.527 -0.000 0.000 0.343 62 F C 0.505 176.264 175.800 -0.070 0.000 1.104 62 F CA -0.115 57.845 58.000 -0.066 0.000 1.161 62 F CB 1.580 40.565 39.000 -0.025 0.000 1.146 62 F HN 0.117 nan 8.300 nan 0.000 0.522 63 S N 1.280 117.020 115.700 0.066 0.000 2.537 63 S HA 0.856 5.326 4.470 -0.000 0.000 0.271 63 S C -0.837 173.727 174.600 -0.060 0.000 1.148 63 S CA -0.797 57.411 58.200 0.013 0.000 0.868 63 S CB 1.547 64.743 63.200 -0.006 0.000 1.115 63 S HN 0.961 nan 8.310 nan 0.000 0.461 64 G N 0.555 109.346 108.800 -0.016 0.000 2.482 64 G HA2 0.756 4.716 3.960 -0.000 0.000 0.317 64 G HA3 0.756 4.716 3.960 -0.000 0.000 0.317 64 G C -0.565 174.380 174.900 0.075 0.000 1.241 64 G CA -0.358 44.737 45.100 -0.009 0.000 0.967 64 G HN 1.606 nan 8.290 nan 0.000 0.482 65 S N -0.420 115.340 115.700 0.100 0.000 2.720 65 S HA 0.960 5.430 4.470 -0.000 0.000 0.287 65 S C 0.016 174.673 174.600 0.096 0.000 1.168 65 S CA 0.026 58.275 58.200 0.082 0.000 0.832 65 S CB 1.633 64.845 63.200 0.019 0.000 1.166 65 S HN 2.646 nan 8.310 nan 0.000 0.493 66 G N -0.136 108.646 108.800 -0.030 0.000 2.570 66 G HA2 0.443 4.403 3.960 -0.000 0.000 0.686 66 G HA3 0.443 4.403 3.960 -0.000 0.000 0.686 66 G C -0.534 174.108 174.900 -0.431 0.000 1.257 66 G CA -0.046 44.902 45.100 -0.254 0.000 0.846 66 G HN 2.381 nan 8.290 nan 0.000 0.627 67 S N -0.507 114.783 115.700 -0.683 0.000 2.552 67 S HA 0.961 5.430 4.470 -0.000 0.000 0.272 67 S C 0.997 175.333 174.600 -0.441 0.000 1.150 67 S CA 0.729 58.639 58.200 -0.483 0.000 0.849 67 S CB 1.415 64.524 63.200 -0.152 0.000 1.113 67 S HN 3.143 nan 8.310 nan 0.000 0.458 68 G N 1.932 110.658 108.800 -0.124 0.000 3.487 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.295 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.295 68 G C 0.878 175.849 174.900 0.119 0.000 1.454 68 G CA 1.292 46.393 45.100 0.001 0.000 1.039 68 G HN 2.260 nan 8.290 nan 0.000 0.624 69 T N -2.442 112.118 114.554 0.010 0.000 2.975 69 T HA 0.409 4.759 4.350 -0.000 0.000 0.261 69 T C 0.084 174.864 174.700 0.134 0.000 0.984 69 T CA 0.999 63.193 62.100 0.156 0.000 0.911 69 T CB 0.769 69.685 68.868 0.080 0.000 1.127 69 T HN 0.457 nan 8.240 nan 0.000 0.514 70 D N 1.087 121.381 120.400 -0.177 0.000 2.425 70 D HA 0.523 5.163 4.640 -0.000 0.000 0.240 70 D C -1.404 174.673 176.300 -0.370 0.000 1.080 70 D CA -0.253 53.679 54.000 -0.112 0.000 0.836 70 D CB 1.427 42.172 40.800 -0.092 0.000 1.125 70 D HN 0.191 nan 8.370 nan 0.000 0.525 71 F N 0.219 120.242 119.950 0.123 0.000 2.593 71 F HA 0.468 4.995 4.527 -0.000 0.000 0.320 71 F C 0.569 176.553 175.800 0.307 0.000 1.060 71 F CA -0.579 57.553 58.000 0.220 0.000 0.940 71 F CB 2.301 41.455 39.000 0.256 0.000 1.268 71 F HN -0.090 nan 8.300 nan 0.000 0.475 72 T N 2.735 117.549 114.554 0.433 0.000 2.971 72 T HA 0.467 4.817 4.350 -0.000 0.000 0.304 72 T C -1.747 172.831 174.700 -0.203 0.000 1.038 72 T CA -0.426 61.761 62.100 0.144 0.000 1.007 72 T CB 1.636 70.521 68.868 0.029 0.000 1.055 72 T HN 0.454 nan 8.240 nan 0.000 0.451 73 L N 3.288 124.067 121.223 -0.740 0.000 2.272 73 L HA 0.743 5.083 4.340 -0.000 0.000 0.289 73 L C -0.454 176.116 176.870 -0.501 0.000 1.032 73 L CA 0.123 54.343 54.840 -1.032 0.000 0.810 73 L CB 1.208 42.163 42.059 -1.839 0.000 1.205 73 L HN 0.567 nan 8.230 nan 0.000 0.422 74 S N 4.491 120.007 115.700 -0.305 0.000 2.454 74 S HA 0.713 5.183 4.470 -0.000 0.000 0.306 74 S C -0.559 173.926 174.600 -0.192 0.000 1.100 74 S CA -0.497 57.575 58.200 -0.213 0.000 1.087 74 S CB 1.394 64.505 63.200 -0.148 0.000 1.019 74 S HN 0.418 nan 8.310 nan 0.000 0.480 75 I N 3.436 123.857 120.570 -0.248 0.000 2.390 75 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 75 I C 0.153 176.085 176.117 -0.307 0.000 1.016 75 I CA -1.249 59.829 61.300 -0.370 0.000 1.151 75 I CB 0.684 38.423 38.000 -0.435 0.000 1.293 75 I HN 0.748 nan 8.210 nan 0.000 0.458 76 N N 2.936 121.467 118.700 -0.281 0.000 2.488 76 N HA 0.114 4.854 4.740 -0.000 0.000 0.274 76 N C 0.277 175.665 175.510 -0.204 0.000 1.111 76 N CA 0.509 53.441 53.050 -0.197 0.000 0.974 76 N CB 1.079 39.478 38.487 -0.146 0.000 1.089 76 N HN 0.769 nan 8.380 nan 0.000 0.465 77 S N 0.793 116.404 115.700 -0.149 0.000 3.477 77 S HA -0.131 4.339 4.470 -0.000 0.000 0.426 77 S C 0.120 174.632 174.600 -0.146 0.000 0.874 77 S CA -0.022 58.107 58.200 -0.119 0.000 1.341 77 S CB -1.519 61.625 63.200 -0.093 0.000 0.917 77 S HN 0.458 nan 8.310 nan 0.000 0.607 78 V N 2.341 122.163 119.914 -0.153 0.000 2.617 78 V HA 0.036 4.156 4.120 -0.000 0.000 0.304 78 V C 0.996 177.058 176.094 -0.053 0.000 1.040 78 V CA 0.708 62.902 62.300 -0.176 0.000 1.149 78 V CB 0.576 32.272 31.823 -0.213 0.000 0.914 78 V HN 0.652 nan 8.190 nan 0.000 0.487 79 E N 1.734 121.912 120.200 -0.036 0.000 2.235 79 E HA 0.263 4.613 4.350 -0.000 0.000 0.265 79 E C 1.025 177.791 176.600 0.277 0.000 0.940 79 E CA -0.134 56.321 56.400 0.092 0.000 0.819 79 E CB 1.631 31.359 29.700 0.047 0.000 1.206 79 E HN 0.727 nan 8.360 nan 0.000 0.409 80 T N 0.784 115.519 114.554 0.303 0.000 2.685 80 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 80 T C 1.366 176.330 174.700 0.440 0.000 1.034 80 T CA 2.101 64.416 62.100 0.359 0.000 1.149 80 T CB -0.096 68.848 68.868 0.127 0.000 0.860 80 T HN 0.576 nan 8.240 nan 0.000 0.449 81 E N 0.384 120.748 120.200 0.273 0.000 2.494 81 E HA -0.023 4.326 4.350 -0.000 0.000 0.193 81 E C 0.791 177.549 176.600 0.264 0.000 1.074 81 E CA 0.453 56.998 56.400 0.241 0.000 0.867 81 E CB -0.269 29.528 29.700 0.161 0.000 0.924 81 E HN 0.558 nan 8.360 nan 0.000 0.502 82 D N 0.359 120.907 120.400 0.246 0.000 2.340 82 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 82 D C -0.322 176.035 176.300 0.095 0.000 1.039 82 D CA 0.096 54.209 54.000 0.188 0.000 0.866 82 D CB -0.187 40.598 40.800 -0.024 0.000 0.913 82 D HN 0.129 nan 8.370 nan 0.000 0.523 83 F N 0.757 120.837 119.950 0.216 0.000 2.412 83 F HA 0.488 5.015 4.527 -0.000 0.000 0.348 83 F C 1.532 177.448 175.800 0.194 0.000 1.102 83 F CA 0.270 58.394 58.000 0.206 0.000 1.196 83 F CB 1.375 40.450 39.000 0.125 0.000 1.144 83 F HN -0.051 nan 8.300 nan 0.000 0.541 84 G N 2.491 111.498 108.800 0.345 0.000 2.373 84 G HA2 0.173 4.133 3.960 -0.000 0.000 0.250 84 G HA3 0.173 4.133 3.960 -0.000 0.000 0.250 84 G C -1.618 173.401 174.900 0.198 0.000 1.304 84 G CA -1.129 44.098 45.100 0.212 0.000 0.948 84 G HN 0.239 nan 8.290 nan 0.000 0.474 85 M N 0.425 120.064 119.600 0.066 0.000 2.300 85 M HA 0.574 5.054 4.480 -0.000 0.000 0.348 85 M C -1.435 174.802 176.300 -0.105 0.000 1.151 85 M CA -0.420 54.906 55.300 0.043 0.000 1.046 85 M CB 1.014 33.683 32.600 0.115 0.000 1.647 85 M HN 0.483 nan 8.290 nan 0.000 0.451 86 Y N 2.620 122.886 120.300 -0.058 0.000 2.350 86 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 86 Y C -0.811 175.078 175.900 -0.018 0.000 0.961 86 Y CA -0.460 57.707 58.100 0.110 0.000 1.100 86 Y CB 1.424 39.985 38.460 0.169 0.000 1.179 86 Y HN 0.460 nan 8.280 nan 0.000 0.454 87 F N 2.034 122.205 119.950 0.369 0.000 2.561 87 F HA 0.686 5.213 4.527 0.000 0.000 0.321 87 F C -0.132 175.782 175.800 0.190 0.000 1.065 87 F CA -1.168 56.994 58.000 0.270 0.000 0.934 87 F CB 1.471 40.605 39.000 0.224 0.000 1.215 87 F HN 0.530 nan 8.300 nan 0.000 0.471 88 c N 1.205 119.849 118.600 0.074 0.000 2.529 88 c HA 0.879 5.448 4.570 -0.000 0.000 0.329 88 c C -0.864 173.123 174.090 -0.171 0.000 1.194 88 c CA -0.606 55.449 56.329 -0.457 0.000 1.779 88 c CB 1.503 43.327 42.510 -1.144 0.000 2.322 88 c HN 0.883 nan 8.230 nan 0.000 0.500 89 Q N 1.473 121.078 119.800 -0.324 0.000 2.340 89 Q HA 0.515 4.855 4.340 -0.000 0.000 0.276 89 Q C -1.719 173.985 176.000 -0.493 0.000 1.048 89 Q CA -0.059 55.502 55.803 -0.404 0.000 0.832 89 Q CB 2.487 30.917 28.738 -0.514 0.000 1.373 89 Q HN 0.991 nan 8.270 nan 0.000 0.409 90 Q N 0.483 120.002 119.800 -0.468 0.000 2.266 90 Q HA 0.588 4.928 4.340 -0.000 0.000 0.261 90 Q C -0.484 175.267 176.000 -0.416 0.000 0.985 90 Q CA -0.364 55.166 55.803 -0.454 0.000 0.873 90 Q CB 1.942 30.478 28.738 -0.337 0.000 1.306 90 Q HN 0.562 nan 8.270 nan 0.000 0.447 91 S N 0.693 116.144 115.700 -0.415 0.000 2.819 91 S HA 0.121 4.590 4.470 -0.000 0.000 0.249 91 S C 0.601 175.165 174.600 -0.061 0.000 1.030 91 S CA -0.253 57.611 58.200 -0.560 0.000 1.052 91 S CB -0.217 62.586 63.200 -0.661 0.000 1.017 91 S HN 0.715 nan 8.310 nan 0.000 0.576 92 N N 2.191 120.875 118.700 -0.026 0.000 2.142 92 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 92 N C -0.226 175.366 175.510 0.137 0.000 1.023 92 N CA 1.094 54.180 53.050 0.061 0.000 0.852 92 N CB 0.187 38.686 38.487 0.019 0.000 0.998 92 N HN 0.477 nan 8.380 nan 0.000 0.424 93 S N -1.010 114.785 115.700 0.158 0.000 2.569 93 S HA 0.272 4.742 4.470 -0.000 0.000 0.280 93 S C -1.237 173.526 174.600 0.272 0.000 1.111 93 S CA -0.803 57.513 58.200 0.194 0.000 0.887 93 S CB 1.972 65.232 63.200 0.101 0.000 1.095 93 S HN 0.254 nan 8.310 nan 0.000 0.476 94 W N 4.766 126.112 121.300 0.077 0.000 2.315 94 W HA 0.387 5.047 4.660 0.000 0.000 0.316 94 W C -2.467 174.051 176.519 -0.001 0.000 1.211 94 W CA -1.699 55.649 57.345 0.004 0.000 1.201 94 W CB 0.731 30.151 29.460 -0.067 0.000 1.184 94 W HN 0.474 nan 8.180 nan 0.000 0.544 95 P HA 0.143 nan 4.420 nan 0.000 0.278 95 P C -1.011 175.854 177.300 -0.726 0.000 1.238 95 P CA -0.021 62.058 63.100 -1.702 0.000 0.794 95 P CB 1.050 31.943 31.700 -1.345 0.000 0.955 96 Y N 0.909 120.740 120.300 -0.781 0.000 2.597 96 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 96 Y C 1.508 177.157 175.900 -0.418 0.000 1.216 96 Y CA -0.216 57.662 58.100 -0.370 0.000 1.463 96 Y CB 0.661 38.995 38.460 -0.211 0.000 1.303 96 Y HN 0.414 nan 8.280 nan 0.000 0.576 97 T N -0.247 114.177 114.554 -0.215 0.000 2.906 97 T HA 0.636 4.986 4.350 -0.000 0.000 0.295 97 T C -1.068 173.452 174.700 -0.301 0.000 1.075 97 T CA -0.958 61.029 62.100 -0.189 0.000 1.005 97 T CB 1.591 70.388 68.868 -0.117 0.000 1.136 97 T HN 0.299 nan 8.240 nan 0.000 0.498 98 F N 0.050 119.962 119.950 -0.063 0.000 2.523 98 F HA 0.717 5.244 4.527 -0.000 0.000 0.329 98 F C 1.192 176.996 175.800 0.006 0.000 1.061 98 F CA -0.585 57.395 58.000 -0.032 0.000 0.967 98 F CB 1.648 40.619 39.000 -0.048 0.000 1.218 98 F HN 0.997 nan 8.300 nan 0.000 0.480 99 G N -0.163 108.792 108.800 0.258 0.000 2.537 99 G HA2 0.397 4.357 3.960 -0.000 0.000 0.273 99 G HA3 0.397 4.357 3.960 -0.000 0.000 0.273 99 G C 0.902 175.961 174.900 0.265 0.000 1.189 99 G CA -0.305 44.890 45.100 0.159 0.000 0.881 99 G HN 0.931 nan 8.290 nan 0.000 0.535 100 G N -1.088 107.800 108.800 0.146 0.000 2.559 100 G HA2 0.446 4.406 3.960 -0.000 0.000 0.216 100 G HA3 0.446 4.406 3.960 -0.000 0.000 0.216 100 G C 1.027 175.952 174.900 0.042 0.000 1.126 100 G CA 0.986 46.170 45.100 0.140 0.000 0.778 100 G HN 1.981 nan 8.290 nan 0.000 0.543 101 G N -2.050 106.664 108.800 -0.144 0.000 2.692 101 G HA2 0.146 4.106 3.960 -0.000 0.000 0.686 101 G HA3 0.146 4.106 3.960 -0.000 0.000 0.686 101 G C -0.596 174.130 174.900 -0.289 0.000 1.243 101 G CA -0.348 44.371 45.100 -0.636 0.000 0.782 101 G HN 0.609 nan 8.290 nan 0.000 0.625 102 T N 1.434 115.853 114.554 -0.224 0.000 2.841 102 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 102 T C 0.036 174.739 174.700 0.004 0.000 0.991 102 T CA -0.567 61.504 62.100 -0.048 0.000 0.966 102 T CB 1.656 70.549 68.868 0.042 0.000 0.962 102 T HN 0.726 nan 8.240 nan 0.000 0.438 103 K N 3.316 123.727 120.400 0.019 0.000 2.276 103 K HA 0.420 4.740 4.320 -0.000 0.000 0.285 103 K C -0.848 175.830 176.600 0.129 0.000 1.062 103 K CA -0.586 55.753 56.287 0.086 0.000 0.918 103 K CB 0.283 32.823 32.500 0.066 0.000 1.055 103 K HN 0.534 nan 8.250 nan 0.000 0.477 104 L N 5.246 126.589 121.223 0.201 0.000 2.264 104 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 104 L C -0.727 176.344 176.870 0.334 0.000 1.039 104 L CA -0.375 54.553 54.840 0.147 0.000 0.829 104 L CB 0.532 42.605 42.059 0.023 0.000 1.211 104 L HN 0.839 nan 8.230 nan 0.000 0.427 105 E N 4.331 124.770 120.200 0.400 0.000 2.281 105 E HA 0.515 4.865 4.350 -0.000 0.000 0.262 105 E C -0.824 176.129 176.600 0.588 0.000 0.933 105 E CA -0.869 55.855 56.400 0.541 0.000 0.809 105 E CB 1.948 31.880 29.700 0.387 0.000 1.242 105 E HN 0.456 nan 8.360 nan 0.000 0.418 106 I N 1.685 122.338 120.570 0.138 0.000 2.452 106 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 106 I C 0.225 176.336 176.117 -0.009 0.000 1.079 106 I CA -0.623 60.569 61.300 -0.179 0.000 1.387 106 I CB 0.486 38.093 38.000 -0.655 0.000 1.404 106 I HN 0.439 nan 8.210 nan 0.000 0.522 107 K N 7.665 128.091 120.400 0.043 0.000 2.270 107 K HA 0.412 4.732 4.320 -0.000 0.000 0.276 107 K C -0.324 176.116 176.600 -0.267 0.000 1.023 107 K CA -0.060 56.220 56.287 -0.011 0.000 0.955 107 K CB 0.652 33.198 32.500 0.075 0.000 0.975 107 K HN 0.733 nan 8.250 nan 0.000 0.471 108 R N 1.523 121.690 120.500 -0.556 0.000 2.781 108 R HA 0.740 5.080 4.340 -0.000 0.000 0.268 108 R C -1.251 174.825 176.300 -0.373 0.000 1.047 108 R CA -1.074 54.728 56.100 -0.497 0.000 0.925 108 R CB 0.481 30.408 30.300 -0.622 0.000 1.246 108 R HN 0.466 nan 8.270 nan 0.000 0.456 109 A N 1.019 123.727 122.820 -0.187 0.000 2.407 109 A HA 0.253 4.573 4.320 -0.000 0.000 0.248 109 A C -0.591 177.041 177.584 0.081 0.000 1.082 109 A CA -0.288 51.734 52.037 -0.025 0.000 0.785 109 A CB -0.077 18.919 19.000 -0.006 0.000 1.020 109 A HN 0.650 nan 8.150 nan 0.000 0.489 110 D N 0.361 120.894 120.400 0.222 0.000 2.400 110 D HA 0.463 5.103 4.640 -0.000 0.000 0.238 110 D C 0.106 176.573 176.300 0.278 0.000 1.157 110 D CA 1.289 55.510 54.000 0.368 0.000 0.889 110 D CB 1.029 42.013 40.800 0.306 0.000 1.199 110 D HN 0.763 nan 8.370 nan 0.000 0.436 111 A N 0.568 123.590 122.820 0.337 0.000 2.459 111 A HA 0.658 4.978 4.320 -0.000 0.000 0.296 111 A C -0.567 177.114 177.584 0.162 0.000 1.039 111 A CA -0.700 51.466 52.037 0.215 0.000 0.698 111 A CB 1.451 20.554 19.000 0.171 0.000 1.261 111 A HN 0.548 nan 8.150 nan 0.000 0.405 112 A N 3.676 126.553 122.820 0.095 0.000 2.425 112 A HA 0.686 5.006 4.320 -0.000 0.000 0.249 112 A C -2.088 175.485 177.584 -0.018 0.000 1.084 112 A CA -1.122 50.909 52.037 -0.010 0.000 0.781 112 A CB -0.341 18.681 19.000 0.036 0.000 1.019 112 A HN 0.616 nan 8.150 nan 0.000 0.490 113 P HA 0.192 nan 4.420 nan 0.000 0.274 113 P C -0.536 176.766 177.300 0.004 0.000 1.231 113 P CA -0.002 63.081 63.100 -0.029 0.000 0.790 113 P CB 0.752 32.248 31.700 -0.341 0.000 0.951 114 T N 1.901 116.498 114.554 0.071 0.000 2.738 114 T HA 0.287 4.637 4.350 -0.000 0.000 0.298 114 T C 0.139 174.884 174.700 0.076 0.000 0.962 114 T CA -0.299 61.838 62.100 0.062 0.000 0.972 114 T CB 0.140 69.055 68.868 0.078 0.000 0.928 114 T HN 0.094 nan 8.240 nan 0.000 0.474 115 V N 3.692 123.628 119.914 0.036 0.000 2.439 115 V HA 0.573 4.693 4.120 -0.000 0.000 0.282 115 V C 0.181 176.308 176.094 0.054 0.000 1.039 115 V CA -0.595 61.726 62.300 0.036 0.000 0.913 115 V CB 1.583 33.381 31.823 -0.042 0.000 0.983 115 V HN 0.895 nan 8.190 nan 0.000 0.460 116 S N 4.873 120.647 115.700 0.125 0.000 2.571 116 S HA 0.672 5.142 4.470 -0.000 0.000 0.284 116 S C -0.672 173.937 174.600 0.014 0.000 1.128 116 S CA -0.406 57.836 58.200 0.071 0.000 0.970 116 S CB 1.904 65.283 63.200 0.299 0.000 1.039 116 S HN 0.692 nan 8.310 nan 0.000 0.485 117 I N 2.839 123.268 120.570 -0.235 0.000 2.493 117 I HA 0.682 4.852 4.170 -0.000 0.000 0.298 117 I C -1.883 173.968 176.117 -0.444 0.000 0.998 117 I CA -0.996 60.240 61.300 -0.106 0.000 1.137 117 I CB 0.868 38.909 38.000 0.069 0.000 1.310 117 I HN 0.535 nan 8.210 nan 0.000 0.445 118 F N 6.738 126.693 119.950 0.009 0.000 2.547 118 F HA 0.591 5.118 4.527 0.000 0.000 0.316 118 F C -2.392 173.315 175.800 -0.156 0.000 1.121 118 F CA -2.308 55.635 58.000 -0.095 0.000 0.911 118 F CB 1.394 40.346 39.000 -0.082 0.000 1.179 118 F HN 0.246 nan 8.300 nan 0.000 0.443 119 P HA 0.314 nan 4.420 nan 0.000 0.278 119 P C -2.639 174.539 177.300 -0.204 0.000 1.258 119 P CA -1.530 61.347 63.100 -0.373 0.000 0.811 119 P CB 0.237 31.482 31.700 -0.758 0.000 1.063 120 P HA 0.011 nan 4.420 nan 0.000 0.265 120 P C -0.022 177.168 177.300 -0.183 0.000 1.193 120 P CA 0.334 63.247 63.100 -0.312 0.000 0.765 120 P CB 0.079 31.425 31.700 -0.589 0.000 0.823 121 S N 1.275 116.900 115.700 -0.126 0.000 2.600 121 S HA 0.125 4.595 4.470 -0.000 0.000 0.265 121 S C 1.310 175.871 174.600 -0.066 0.000 1.325 121 S CA -0.213 57.941 58.200 -0.076 0.000 1.002 121 S CB 0.527 63.694 63.200 -0.056 0.000 0.921 121 S HN 0.313 nan 8.310 nan 0.000 0.554 122 S N 0.465 116.142 115.700 -0.038 0.000 2.368 122 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 122 S C 1.785 176.369 174.600 -0.025 0.000 1.030 122 S CA 1.348 59.534 58.200 -0.023 0.000 0.999 122 S CB -0.598 62.595 63.200 -0.011 0.000 0.844 122 S HN 0.874 nan 8.310 nan 0.000 0.459 123 E N 1.134 121.317 120.200 -0.028 0.000 2.031 123 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 123 E C 2.288 178.868 176.600 -0.034 0.000 0.994 123 E CA 1.295 57.679 56.400 -0.027 0.000 0.800 123 E CB -0.203 29.481 29.700 -0.026 0.000 0.752 123 E HN 0.598 nan 8.360 nan 0.000 0.447 124 Q N 0.453 120.223 119.800 -0.050 0.000 2.061 124 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 124 Q C 2.446 178.410 176.000 -0.061 0.000 0.984 124 Q CA 1.561 57.327 55.803 -0.063 0.000 0.846 124 Q CB -0.169 28.515 28.738 -0.090 0.000 0.902 124 Q HN 0.376 nan 8.270 nan 0.000 0.421 125 L N 0.190 121.374 121.223 -0.065 0.000 2.043 125 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 125 L C 2.489 179.349 176.870 -0.016 0.000 1.075 125 L CA 1.664 56.479 54.840 -0.042 0.000 0.752 125 L CB -0.652 41.394 42.059 -0.022 0.000 0.891 125 L HN 0.321 nan 8.230 nan 0.000 0.432 126 T N -0.972 113.572 114.554 -0.015 0.000 2.849 126 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 126 T C 1.758 176.453 174.700 -0.009 0.000 1.066 126 T CA 1.577 63.673 62.100 -0.007 0.000 1.130 126 T CB -0.166 68.697 68.868 -0.009 0.000 0.864 126 T HN 0.533 nan 8.240 nan 0.000 0.481 127 S N -0.352 115.338 115.700 -0.017 0.000 2.557 127 S HA 0.446 4.916 4.470 -0.000 0.000 0.223 127 S C 1.595 176.186 174.600 -0.015 0.000 0.969 127 S CA 0.408 58.598 58.200 -0.016 0.000 0.927 127 S CB 0.199 63.386 63.200 -0.021 0.000 0.806 127 S HN 0.616 nan 8.310 nan 0.000 0.489 128 G N -0.111 108.682 108.800 -0.011 0.000 2.157 128 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.248 128 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.248 128 G C 0.322 175.212 174.900 -0.016 0.000 0.979 128 G CA -0.241 44.856 45.100 -0.005 0.000 0.650 128 G HN 1.169 nan 8.290 nan 0.000 0.529 129 G N -0.972 107.805 108.800 -0.039 0.000 2.454 129 G HA2 0.899 4.858 3.960 -0.000 0.000 0.329 129 G HA3 0.899 4.858 3.960 -0.000 0.000 0.329 129 G C -0.407 174.425 174.900 -0.113 0.000 1.177 129 G CA -0.105 44.957 45.100 -0.063 0.000 0.951 129 G HN 1.694 nan 8.290 nan 0.000 0.485 130 A N 0.702 123.427 122.820 -0.159 0.000 2.547 130 A HA 0.697 5.017 4.320 -0.000 0.000 0.279 130 A C -0.452 176.944 177.584 -0.315 0.000 1.088 130 A CA -0.463 51.385 52.037 -0.316 0.000 0.796 130 A CB 1.133 19.875 19.000 -0.430 0.000 1.308 130 A HN 0.777 nan 8.150 nan 0.000 0.415 131 S N 0.945 116.466 115.700 -0.298 0.000 2.478 131 S HA 0.594 5.064 4.470 -0.000 0.000 0.312 131 S C -0.318 174.137 174.600 -0.241 0.000 1.094 131 S CA -0.539 57.510 58.200 -0.251 0.000 1.081 131 S CB 1.636 64.728 63.200 -0.180 0.000 1.007 131 S HN 0.684 nan 8.310 nan 0.000 0.475 132 V N 3.921 123.698 119.914 -0.228 0.000 2.350 132 V HA 0.388 4.508 4.120 -0.000 0.000 0.276 132 V C -0.142 175.978 176.094 0.043 0.000 1.028 132 V CA -0.619 61.659 62.300 -0.036 0.000 0.860 132 V CB 1.179 33.051 31.823 0.083 0.000 0.990 132 V HN 0.670 nan 8.190 nan 0.000 0.453 133 V N 4.257 124.233 119.914 0.103 0.000 2.472 133 V HA 0.416 4.536 4.120 -0.000 0.000 0.290 133 V C -0.037 176.113 176.094 0.093 0.000 1.037 133 V CA -0.397 61.902 62.300 -0.002 0.000 0.908 133 V CB 1.716 33.351 31.823 -0.314 0.000 0.985 133 V HN 0.994 nan 8.190 nan 0.000 0.454 134 c N 6.498 125.110 118.600 0.020 0.000 2.364 134 c HA 0.725 5.295 4.570 -0.000 0.000 0.324 134 c C -0.867 173.149 174.090 -0.123 0.000 1.234 134 c CA -0.724 55.596 56.329 -0.015 0.000 1.417 134 c CB -0.198 42.279 42.510 -0.054 0.000 2.101 134 c HN 0.674 nan 8.230 nan 0.000 0.466 135 F N 6.065 126.133 119.950 0.196 0.000 2.436 135 F HA 0.688 5.215 4.527 -0.000 0.000 0.340 135 F C -0.131 175.722 175.800 0.088 0.000 1.113 135 F CA -0.975 57.105 58.000 0.132 0.000 1.022 135 F CB 1.360 40.456 39.000 0.160 0.000 1.128 135 F HN 0.267 nan 8.300 nan 0.000 0.466 136 L N 4.861 126.244 121.223 0.266 0.000 2.366 136 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 136 L C -0.570 176.498 176.870 0.330 0.000 1.010 136 L CA -0.404 54.521 54.840 0.141 0.000 0.879 136 L CB 0.514 42.519 42.059 -0.091 0.000 1.228 136 L HN 0.432 nan 8.230 nan 0.000 0.439 137 N N 1.680 120.555 118.700 0.291 0.000 2.443 137 N HA 0.365 5.105 4.740 -0.000 0.000 0.293 137 N C -0.147 175.544 175.510 0.302 0.000 1.159 137 N CA -0.862 52.365 53.050 0.295 0.000 0.904 137 N CB 1.134 39.706 38.487 0.141 0.000 1.214 137 N HN 0.414 nan 8.380 nan 0.000 0.513 138 N N -0.550 118.265 118.700 0.191 0.000 2.714 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.253 138 N C -1.235 174.379 175.510 0.174 0.000 1.024 138 N CA 0.646 53.755 53.050 0.099 0.000 0.726 138 N CB -1.519 37.007 38.487 0.064 0.000 0.908 138 N HN 0.453 nan 8.380 nan 0.000 0.542 139 F N -2.032 117.971 119.950 0.089 0.000 2.557 139 F HA 0.857 5.384 4.527 0.000 0.000 0.336 139 F C -0.234 175.720 175.800 0.256 0.000 1.058 139 F CA -1.547 56.487 58.000 0.057 0.000 0.988 139 F CB 1.198 40.097 39.000 -0.168 0.000 1.275 139 F HN 0.007 nan 8.300 nan 0.000 0.488 140 Y N 1.674 122.165 120.300 0.317 0.000 2.480 140 Y HA 0.466 5.016 4.550 -0.000 0.000 0.329 140 Y C -2.953 173.233 175.900 0.476 0.000 1.127 140 Y CA -2.258 56.048 58.100 0.342 0.000 1.037 140 Y CB 2.287 40.850 38.460 0.171 0.000 1.320 140 Y HN 0.528 nan 8.280 nan 0.000 0.446 141 P HA 0.088 nan 4.420 nan 0.000 0.286 141 P C -0.105 177.170 177.300 -0.041 0.000 1.293 141 P CA -0.058 62.648 63.100 -0.656 0.000 0.770 141 P CB 1.212 32.636 31.700 -0.461 0.000 1.206 142 K N -0.534 119.691 120.400 -0.291 0.000 2.217 142 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 142 K C 0.044 176.684 176.600 0.067 0.000 1.051 142 K CA 0.712 56.796 56.287 -0.338 0.000 0.952 142 K CB -0.270 31.584 32.500 -1.077 0.000 0.736 142 K HN 0.383 nan 8.250 nan 0.000 0.453 143 D N 1.564 121.969 120.400 0.008 0.000 2.450 143 D HA 0.038 4.678 4.640 -0.000 0.000 0.247 143 D C -0.153 176.256 176.300 0.181 0.000 1.162 143 D CA 0.661 54.684 54.000 0.039 0.000 0.879 143 D CB 1.039 41.809 40.800 -0.051 0.000 1.163 143 D HN 0.240 nan 8.370 nan 0.000 0.472 144 I N 1.615 122.303 120.570 0.196 0.000 2.841 144 I HA 0.149 4.319 4.170 -0.000 0.000 0.298 144 I C -1.569 174.617 176.117 0.115 0.000 1.304 144 I CA -0.746 60.655 61.300 0.169 0.000 1.019 144 I CB 2.453 40.505 38.000 0.086 0.000 1.282 144 I HN 0.137 nan 8.210 nan 0.000 0.432 145 N N 6.623 125.354 118.700 0.051 0.000 2.476 145 N HA 0.357 5.097 4.740 -0.000 0.000 0.257 145 N C -1.925 173.582 175.510 -0.005 0.000 0.970 145 N CA -0.181 52.892 53.050 0.038 0.000 0.938 145 N CB 2.152 40.649 38.487 0.017 0.000 1.144 145 N HN 0.421 nan 8.380 nan 0.000 0.500 146 V N 3.722 123.639 119.914 0.005 0.000 2.417 146 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 146 V C -0.730 175.333 176.094 -0.052 0.000 1.024 146 V CA -0.584 61.672 62.300 -0.073 0.000 0.861 146 V CB 1.360 33.128 31.823 -0.091 0.000 0.985 146 V HN 0.612 nan 8.190 nan 0.000 0.436 147 K N 5.315 125.638 120.400 -0.129 0.000 2.316 147 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 147 K C -1.866 174.642 176.600 -0.153 0.000 0.934 147 K CA -0.667 55.585 56.287 -0.057 0.000 0.802 147 K CB 1.685 34.163 32.500 -0.038 0.000 1.171 147 K HN 0.718 nan 8.250 nan 0.000 0.426 148 W N 2.965 124.255 121.300 -0.017 0.000 2.520 148 W HA 0.431 5.091 4.660 0.000 0.000 0.323 148 W C -0.402 176.089 176.519 -0.046 0.000 1.062 148 W CA -0.479 56.854 57.345 -0.020 0.000 1.215 148 W CB 1.585 31.043 29.460 -0.003 0.000 1.340 148 W HN 0.234 nan 8.180 nan 0.000 0.516 149 K N 4.234 124.734 120.400 0.167 0.000 2.443 149 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 149 K C -1.038 175.527 176.600 -0.058 0.000 0.933 149 K CA -0.806 55.496 56.287 0.025 0.000 0.792 149 K CB 2.156 34.633 32.500 -0.039 0.000 1.185 149 K HN 0.352 nan 8.250 nan 0.000 0.425 150 I N 2.951 123.413 120.570 -0.180 0.000 2.382 150 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 150 I C -0.530 175.370 176.117 -0.361 0.000 1.007 150 I CA -0.497 60.539 61.300 -0.440 0.000 1.142 150 I CB 1.423 39.059 38.000 -0.608 0.000 1.289 150 I HN 0.675 nan 8.210 nan 0.000 0.453 151 D N 5.623 125.822 120.400 -0.335 0.000 2.689 151 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 151 D C 1.202 177.421 176.300 -0.135 0.000 1.148 151 D CA 1.486 55.365 54.000 -0.201 0.000 0.656 151 D CB -0.790 39.921 40.800 -0.148 0.000 1.050 151 D HN 1.148 nan 8.370 nan 0.000 0.426 152 G N -1.164 107.560 108.800 -0.126 0.000 2.396 152 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.242 152 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.242 152 G C 0.557 175.413 174.900 -0.073 0.000 1.069 152 G CA 0.594 45.642 45.100 -0.085 0.000 0.633 152 G HN 0.594 nan 8.290 nan 0.000 0.517 153 S N 1.239 116.887 115.700 -0.088 0.000 2.548 153 S HA 0.435 4.905 4.470 -0.000 0.000 0.277 153 S C 0.237 174.803 174.600 -0.057 0.000 1.315 153 S CA -0.214 57.946 58.200 -0.068 0.000 1.050 153 S CB 1.621 64.776 63.200 -0.076 0.000 0.918 153 S HN 0.506 nan 8.310 nan 0.000 0.497 154 E N 1.347 121.532 120.200 -0.025 0.000 2.338 154 E HA 0.213 4.563 4.350 -0.000 0.000 0.272 154 E C -0.088 176.518 176.600 0.011 0.000 1.029 154 E CA -0.411 55.992 56.400 0.006 0.000 0.872 154 E CB 0.535 30.243 29.700 0.013 0.000 1.015 154 E HN 0.328 nan 8.360 nan 0.000 0.417 155 R N 2.628 123.156 120.500 0.047 0.000 2.360 155 R HA 0.258 4.598 4.340 -0.000 0.000 0.318 155 R C 0.287 176.623 176.300 0.060 0.000 0.950 155 R CA 0.363 56.482 56.100 0.032 0.000 0.837 155 R CB 1.143 31.449 30.300 0.010 0.000 1.165 155 R HN 0.552 nan 8.270 nan 0.000 0.458 156 Q N 3.397 123.218 119.800 0.036 0.000 2.387 156 Q HA 0.106 4.446 4.340 -0.000 0.000 0.212 156 Q C 0.361 176.370 176.000 0.015 0.000 0.925 156 Q CA 1.051 56.880 55.803 0.043 0.000 0.901 156 Q CB -0.632 28.130 28.738 0.041 0.000 1.020 156 Q HN 0.855 nan 8.270 nan 0.000 0.545 157 N N 0.341 119.042 118.700 0.001 0.000 2.492 157 N HA 0.339 5.079 4.740 -0.000 0.000 0.260 157 N C 1.018 176.501 175.510 -0.045 0.000 1.215 157 N CA 0.853 53.896 53.050 -0.012 0.000 0.923 157 N CB 1.016 39.500 38.487 -0.004 0.000 1.092 157 N HN 0.934 nan 8.380 nan 0.000 0.448 158 G N -0.437 108.333 108.800 -0.050 0.000 2.179 158 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 158 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 158 G C -0.318 174.496 174.900 -0.143 0.000 0.977 158 G CA 0.271 45.320 45.100 -0.085 0.000 0.641 158 G HN 0.577 nan 8.290 nan 0.000 0.533 159 V N 1.343 121.182 119.914 -0.125 0.000 2.481 159 V HA 0.739 4.859 4.120 -0.000 0.000 0.286 159 V C 0.508 176.568 176.094 -0.058 0.000 1.042 159 V CA -0.429 61.778 62.300 -0.154 0.000 0.928 159 V CB 1.715 33.486 31.823 -0.087 0.000 0.986 159 V HN 0.301 nan 8.190 nan 0.000 0.462 160 L N 5.100 126.286 121.223 -0.062 0.000 2.436 160 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 160 L C -0.726 176.117 176.870 -0.045 0.000 0.974 160 L CA -0.565 54.260 54.840 -0.025 0.000 0.826 160 L CB 2.318 44.358 42.059 -0.030 0.000 1.291 160 L HN 0.587 nan 8.230 nan 0.000 0.406 161 N N 1.259 119.915 118.700 -0.074 0.000 2.335 161 N HA 0.574 5.314 4.740 -0.000 0.000 0.304 161 N C -1.128 174.166 175.510 -0.359 0.000 1.135 161 N CA -0.492 52.371 53.050 -0.310 0.000 0.817 161 N CB 2.387 40.530 38.487 -0.573 0.000 1.294 161 N HN 0.429 nan 8.380 nan 0.000 0.497 162 S N 0.407 115.802 115.700 -0.508 0.000 2.546 162 S HA 0.606 5.076 4.470 -0.000 0.000 0.272 162 S C -1.798 172.668 174.600 -0.223 0.000 1.140 162 S CA -0.750 57.348 58.200 -0.171 0.000 0.920 162 S CB 0.760 63.961 63.200 0.001 0.000 1.083 162 S HN 0.440 nan 8.310 nan 0.000 0.476 163 W N 2.690 124.068 121.300 0.130 0.000 2.706 163 W HA 0.426 5.086 4.660 -0.000 0.000 0.346 163 W C 0.409 177.004 176.519 0.126 0.000 1.071 163 W CA -0.838 56.595 57.345 0.147 0.000 1.206 163 W CB 1.798 31.332 29.460 0.123 0.000 1.413 163 W HN 0.781 nan 8.180 nan 0.000 0.542 164 T N -1.599 113.164 114.554 0.348 0.000 2.912 164 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 164 T C -0.110 174.750 174.700 0.266 0.000 0.989 164 T CA -0.700 61.537 62.100 0.227 0.000 0.995 164 T CB 1.685 70.634 68.868 0.134 0.000 1.077 164 T HN 0.171 nan 8.240 nan 0.000 0.531 165 D N 0.788 121.295 120.400 0.177 0.000 2.329 165 D HA 0.107 4.747 4.640 -0.000 0.000 0.246 165 D C 0.304 176.633 176.300 0.050 0.000 1.111 165 D CA -0.257 53.850 54.000 0.179 0.000 0.941 165 D CB 0.689 41.557 40.800 0.114 0.000 1.169 165 D HN 0.675 nan 8.370 nan 0.000 0.441 166 Q N 1.282 121.050 119.800 -0.054 0.000 2.262 166 Q HA -0.099 4.241 4.340 -0.000 0.000 0.298 166 Q C -0.495 175.339 176.000 -0.276 0.000 1.083 166 Q CA 0.110 55.582 55.803 -0.551 0.000 0.962 166 Q CB 0.331 28.775 28.738 -0.490 0.000 1.104 166 Q HN 0.303 nan 8.270 nan 0.000 0.376 167 D N 1.946 122.172 120.400 -0.290 0.000 2.488 167 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 167 D C 0.306 176.511 176.300 -0.159 0.000 1.138 167 D CA 0.475 54.372 54.000 -0.172 0.000 0.873 167 D CB 0.851 41.557 40.800 -0.157 0.000 1.183 167 D HN 0.529 nan 8.370 nan 0.000 0.458 168 S N 2.213 117.849 115.700 -0.108 0.000 2.453 168 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 168 S C 1.348 175.883 174.600 -0.109 0.000 1.005 168 S CA 0.766 58.907 58.200 -0.099 0.000 0.949 168 S CB 0.057 63.223 63.200 -0.057 0.000 0.774 168 S HN 0.461 nan 8.310 nan 0.000 0.510 169 K N 1.150 121.489 120.400 -0.102 0.000 2.102 169 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 169 K C 1.473 178.005 176.600 -0.113 0.000 1.027 169 K CA 1.186 57.417 56.287 -0.094 0.000 0.958 169 K CB -0.145 32.313 32.500 -0.069 0.000 0.819 169 K HN 0.261 nan 8.250 nan 0.000 0.453 170 D N -0.225 120.107 120.400 -0.114 0.000 2.340 170 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 170 D C -0.179 176.020 176.300 -0.169 0.000 1.039 170 D CA 0.202 54.130 54.000 -0.121 0.000 0.866 170 D CB 0.285 41.032 40.800 -0.088 0.000 0.913 170 D HN 0.001 nan 8.370 nan 0.000 0.523 171 S N -1.196 114.381 115.700 -0.205 0.000 3.476 171 S HA -0.193 4.277 4.470 -0.000 0.000 0.309 171 S C 0.570 175.006 174.600 -0.273 0.000 1.222 171 S CA 1.039 59.078 58.200 -0.268 0.000 0.922 171 S CB -2.719 60.299 63.200 -0.304 0.000 1.023 171 S HN 0.851 nan 8.310 nan 0.000 0.591 172 T N -1.485 112.920 114.554 -0.248 0.000 2.923 172 T HA 0.761 5.111 4.350 -0.000 0.000 0.281 172 T C -0.312 174.103 174.700 -0.474 0.000 0.995 172 T CA -0.628 61.342 62.100 -0.218 0.000 0.985 172 T CB 1.022 69.833 68.868 -0.095 0.000 1.114 172 T HN 0.147 nan 8.240 nan 0.000 0.548 173 Y N -0.722 119.388 120.300 -0.316 0.000 2.549 173 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 173 Y C 0.509 176.066 175.900 -0.573 0.000 1.053 173 Y CA -0.822 57.018 58.100 -0.434 0.000 1.105 173 Y CB 2.583 40.687 38.460 -0.593 0.000 1.258 173 Y HN 0.778 nan 8.280 nan 0.000 0.478 174 S N 2.097 117.776 115.700 -0.035 0.000 2.569 174 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 174 S C -1.365 173.446 174.600 0.352 0.000 1.111 174 S CA -0.865 57.446 58.200 0.185 0.000 0.887 174 S CB 1.849 65.123 63.200 0.123 0.000 1.095 174 S HN 0.639 nan 8.310 nan 0.000 0.476 175 M N 1.945 121.812 119.600 0.446 0.000 2.501 175 M HA 0.617 5.097 4.480 -0.000 0.000 0.293 175 M C -1.440 174.940 176.300 0.133 0.000 1.192 175 M CA -0.343 55.061 55.300 0.173 0.000 0.886 175 M CB 2.103 34.788 32.600 0.141 0.000 1.710 175 M HN 0.605 nan 8.290 nan 0.000 0.457 176 S N 1.743 117.436 115.700 -0.013 0.000 2.502 176 S HA 0.677 5.147 4.470 -0.000 0.000 0.304 176 S C -1.455 173.098 174.600 -0.078 0.000 1.097 176 S CA -0.447 57.808 58.200 0.091 0.000 1.045 176 S CB 1.583 64.888 63.200 0.175 0.000 1.019 176 S HN 0.691 nan 8.310 nan 0.000 0.481 177 S N 3.494 119.193 115.700 -0.002 0.000 2.756 177 S HA 0.617 5.087 4.470 -0.000 0.000 0.303 177 S C -1.009 173.731 174.600 0.232 0.000 1.135 177 S CA -0.408 57.857 58.200 0.109 0.000 1.066 177 S CB 0.953 64.285 63.200 0.219 0.000 1.008 177 S HN 0.714 nan 8.310 nan 0.000 0.482 178 T N 4.978 119.554 114.554 0.038 0.000 2.797 178 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 178 T C -0.890 173.581 174.700 -0.382 0.000 0.991 178 T CA -0.456 61.573 62.100 -0.119 0.000 0.979 178 T CB 1.211 70.005 68.868 -0.124 0.000 0.943 178 T HN 0.553 nan 8.240 nan 0.000 0.444 179 L N 3.736 124.533 121.223 -0.710 0.000 2.277 179 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 179 L C -0.283 176.329 176.870 -0.430 0.000 1.028 179 L CA 0.105 54.460 54.840 -0.809 0.000 0.835 179 L CB 0.775 42.004 42.059 -1.382 0.000 1.215 179 L HN 0.555 nan 8.230 nan 0.000 0.425 180 T N 6.542 120.928 114.554 -0.280 0.000 2.795 180 T HA 0.707 5.057 4.350 -0.000 0.000 0.282 180 T C -0.315 174.312 174.700 -0.121 0.000 0.980 180 T CA -0.219 61.770 62.100 -0.184 0.000 1.012 180 T CB 0.704 69.491 68.868 -0.136 0.000 0.936 180 T HN 0.484 nan 8.240 nan 0.000 0.457 181 L N 1.884 123.053 121.223 -0.090 0.000 2.409 181 L HA 0.604 4.944 4.340 -0.000 0.000 0.255 181 L C 0.630 177.496 176.870 -0.005 0.000 1.027 181 L CA -1.387 53.447 54.840 -0.009 0.000 0.834 181 L CB 2.282 44.391 42.059 0.083 0.000 1.426 181 L HN 0.612 nan 8.230 nan 0.000 0.411 182 T N -3.176 111.398 114.554 0.033 0.000 2.882 182 T HA 0.148 4.498 4.350 -0.000 0.000 0.287 182 T C 0.791 175.533 174.700 0.069 0.000 1.014 182 T CA -0.571 61.546 62.100 0.029 0.000 1.049 182 T CB 1.612 70.499 68.868 0.031 0.000 1.001 182 T HN 0.750 nan 8.240 nan 0.000 0.525 183 K N 0.381 120.814 120.400 0.054 0.000 2.103 183 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 183 K C 1.735 178.410 176.600 0.125 0.000 1.048 183 K CA 1.715 58.063 56.287 0.102 0.000 0.930 183 K CB -0.366 32.171 32.500 0.062 0.000 0.716 183 K HN 0.741 nan 8.250 nan 0.000 0.444 184 D N 1.082 121.528 120.400 0.076 0.000 2.127 184 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 184 D C 1.612 177.950 176.300 0.063 0.000 1.000 184 D CA 1.742 55.775 54.000 0.054 0.000 0.839 184 D CB -0.028 40.793 40.800 0.035 0.000 0.955 184 D HN 0.366 nan 8.370 nan 0.000 0.446 185 E N -1.467 118.790 120.200 0.095 0.000 2.072 185 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 185 E C 2.118 178.852 176.600 0.223 0.000 0.982 185 E CA 0.506 56.979 56.400 0.122 0.000 0.803 185 E CB -0.283 29.515 29.700 0.164 0.000 0.755 185 E HN 0.382 nan 8.360 nan 0.000 0.453 186 Y N 2.184 122.575 120.300 0.153 0.000 2.193 186 Y HA -0.230 4.320 4.550 -0.000 0.000 0.285 186 Y C 1.445 177.480 175.900 0.225 0.000 1.166 186 Y CA 1.672 59.899 58.100 0.212 0.000 1.181 186 Y CB 0.052 38.526 38.460 0.023 0.000 0.976 186 Y HN -0.012 nan 8.280 nan 0.000 0.520 187 E N -0.164 120.064 120.200 0.046 0.000 2.494 187 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 187 E C 1.183 177.727 176.600 -0.093 0.000 1.074 187 E CA 0.023 56.384 56.400 -0.065 0.000 0.867 187 E CB 0.024 29.738 29.700 0.025 0.000 0.924 187 E HN 0.515 nan 8.360 nan 0.000 0.502 188 R N 0.020 120.426 120.500 -0.158 0.000 2.468 188 R HA 0.194 4.534 4.340 -0.000 0.000 0.280 188 R C -0.265 175.731 176.300 -0.505 0.000 0.963 188 R CA 0.077 55.993 56.100 -0.306 0.000 1.083 188 R CB 0.415 30.503 30.300 -0.353 0.000 1.200 188 R HN 0.169 nan 8.270 nan 0.000 0.541 189 H N -1.876 117.160 119.070 -0.056 0.000 2.928 189 H HA 0.183 4.739 4.556 -0.000 0.000 0.371 189 H C 0.178 175.423 175.328 -0.138 0.000 1.186 189 H CA -0.815 55.153 56.048 -0.133 0.000 1.134 189 H CB 1.871 31.489 29.762 -0.240 0.000 1.824 189 H HN -0.183 nan 8.280 nan 0.000 0.554 190 N N 0.152 118.821 118.700 -0.053 0.000 2.418 190 N HA -0.020 4.720 4.740 -0.000 0.000 0.199 190 N C -0.298 175.142 175.510 -0.117 0.000 1.044 190 N CA 0.647 53.663 53.050 -0.057 0.000 0.943 190 N CB 0.432 38.888 38.487 -0.051 0.000 1.154 190 N HN 0.492 nan 8.380 nan 0.000 0.467 191 S N -0.559 114.985 115.700 -0.261 0.000 2.489 191 S HA 0.451 4.920 4.470 -0.000 0.000 0.291 191 S C -1.234 173.022 174.600 -0.573 0.000 1.151 191 S CA -0.704 57.307 58.200 -0.315 0.000 1.082 191 S CB 0.726 63.805 63.200 -0.203 0.000 1.019 191 S HN 0.229 nan 8.310 nan 0.000 0.492 192 Y N 0.828 120.838 120.300 -0.483 0.000 2.341 192 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 192 Y C 0.507 176.257 175.900 -0.251 0.000 0.965 192 Y CA -0.627 57.286 58.100 -0.313 0.000 1.108 192 Y CB 2.350 40.630 38.460 -0.299 0.000 1.180 192 Y HN 0.685 nan 8.280 nan 0.000 0.458 193 T N 2.547 117.116 114.554 0.025 0.000 2.861 193 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 193 T C -1.307 173.255 174.700 -0.230 0.000 1.003 193 T CA -0.551 61.504 62.100 -0.075 0.000 0.977 193 T CB 1.121 69.927 68.868 -0.104 0.000 0.996 193 T HN 0.746 nan 8.240 nan 0.000 0.448 194 c N 3.907 122.251 118.600 -0.427 0.000 2.264 194 c HA 0.618 5.188 4.570 -0.000 0.000 0.324 194 c C 0.013 173.838 174.090 -0.442 0.000 1.267 194 c CA -0.429 55.419 56.329 -0.801 0.000 1.618 194 c CB -0.887 41.141 42.510 -0.804 0.000 2.278 194 c HN 0.993 nan 8.230 nan 0.000 0.499 195 E N 3.700 123.662 120.200 -0.397 0.000 2.165 195 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 195 E C -0.847 175.631 176.600 -0.203 0.000 0.889 195 E CA -0.255 56.006 56.400 -0.231 0.000 0.756 195 E CB 1.604 31.209 29.700 -0.158 0.000 1.131 195 E HN 0.880 nan 8.360 nan 0.000 0.411 196 A N 3.349 126.073 122.820 -0.160 0.000 2.343 196 A HA 0.587 4.907 4.320 -0.000 0.000 0.316 196 A C -0.693 176.845 177.584 -0.076 0.000 1.104 196 A CA -0.583 51.374 52.037 -0.133 0.000 0.768 196 A CB 1.754 20.651 19.000 -0.173 0.000 1.213 196 A HN 0.525 nan 8.150 nan 0.000 0.456 197 T N 3.025 117.553 114.554 -0.042 0.000 2.792 197 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 197 T C -0.760 173.965 174.700 0.043 0.000 0.990 197 T CA -0.158 61.939 62.100 -0.005 0.000 0.960 197 T CB 0.450 69.309 68.868 -0.015 0.000 0.939 197 T HN 0.706 nan 8.240 nan 0.000 0.439 198 H N 2.001 121.038 119.070 -0.055 0.000 2.851 198 H HA 0.326 4.882 4.556 -0.000 0.000 0.372 198 H C 0.906 176.233 175.328 -0.001 0.000 1.158 198 H CA -0.696 55.329 56.048 -0.039 0.000 1.159 198 H CB 1.952 31.671 29.762 -0.072 0.000 1.757 198 H HN 0.628 nan 8.280 nan 0.000 0.546 199 K N 1.297 121.354 120.400 -0.571 0.000 2.144 199 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 199 K C 1.221 177.779 176.600 -0.070 0.000 1.047 199 K CA 2.519 58.618 56.287 -0.314 0.000 0.927 199 K CB -0.170 32.095 32.500 -0.391 0.000 0.716 199 K HN 0.678 nan 8.250 nan 0.000 0.454 200 T N -2.017 112.615 114.554 0.129 0.000 3.025 200 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 200 T C 0.803 175.574 174.700 0.118 0.000 1.126 200 T CA 0.678 62.903 62.100 0.208 0.000 1.105 200 T CB -0.072 68.999 68.868 0.337 0.000 0.884 200 T HN 0.175 nan 8.240 nan 0.000 0.522 201 S N 0.008 115.758 115.700 0.084 0.000 2.560 201 S HA 0.392 4.862 4.470 -0.000 0.000 0.283 201 S C 0.700 175.315 174.600 0.025 0.000 1.141 201 S CA -0.115 58.114 58.200 0.049 0.000 0.902 201 S CB 1.283 64.513 63.200 0.050 0.000 1.104 201 S HN 0.349 nan 8.310 nan 0.000 0.454 202 T N 0.312 114.874 114.554 0.014 0.000 3.118 202 T HA 0.198 4.547 4.350 -0.000 0.000 0.260 202 T C 0.782 175.483 174.700 0.001 0.000 1.139 202 T CA 0.590 62.692 62.100 0.003 0.000 1.085 202 T CB -0.071 68.798 68.868 0.001 0.000 0.934 202 T HN 0.491 nan 8.240 nan 0.000 0.518 203 S N 3.529 119.231 115.700 0.005 0.000 2.422 203 S HA 0.475 4.945 4.470 -0.000 0.000 0.308 203 S C -2.468 172.129 174.600 -0.005 0.000 1.097 203 S CA -1.826 56.373 58.200 -0.002 0.000 1.099 203 S CB 0.659 63.859 63.200 -0.000 0.000 0.976 203 S HN 0.229 nan 8.310 nan 0.000 0.471 204 P HA 0.211 nan 4.420 nan 0.000 0.270 204 P C -0.678 176.602 177.300 -0.034 0.000 1.223 204 P CA -0.302 62.782 63.100 -0.027 0.000 0.785 204 P CB 0.551 32.227 31.700 -0.039 0.000 0.923 205 I N 1.101 121.642 120.570 -0.049 0.000 2.315 205 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 205 I C -0.069 176.000 176.117 -0.081 0.000 1.006 205 I CA -0.806 60.460 61.300 -0.057 0.000 1.265 205 I CB 1.433 39.394 38.000 -0.064 0.000 1.387 205 I HN -0.009 nan 8.210 nan 0.000 0.475 206 V N 7.197 127.068 119.914 -0.071 0.000 2.378 206 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 206 V C -0.157 175.891 176.094 -0.077 0.000 1.016 206 V CA -0.787 61.462 62.300 -0.085 0.000 0.840 206 V CB 1.522 33.304 31.823 -0.068 0.000 0.994 206 V HN 0.524 nan 8.190 nan 0.000 0.431 207 K N 2.815 123.155 120.400 -0.101 0.000 2.323 207 K HA 0.784 5.104 4.320 -0.000 0.000 0.259 207 K C -0.544 176.027 176.600 -0.049 0.000 0.947 207 K CA -0.218 56.029 56.287 -0.068 0.000 0.819 207 K CB 2.067 34.520 32.500 -0.079 0.000 1.109 207 K HN 0.695 nan 8.250 nan 0.000 0.429 208 S N 2.425 118.130 115.700 0.008 0.000 2.638 208 S HA 0.851 5.321 4.470 -0.000 0.000 0.274 208 S C -1.830 172.854 174.600 0.141 0.000 1.157 208 S CA -0.740 57.471 58.200 0.018 0.000 0.826 208 S CB 0.772 63.941 63.200 -0.052 0.000 1.139 208 S HN 0.437 nan 8.310 nan 0.000 0.474 209 F N 0.591 120.586 119.950 0.074 0.000 2.678 209 F HA 0.660 5.187 4.527 -0.000 0.000 0.308 209 F C -1.309 174.565 175.800 0.124 0.000 1.118 209 F CA -0.972 57.074 58.000 0.077 0.000 0.959 209 F CB 0.807 39.850 39.000 0.073 0.000 1.305 209 F HN 0.414 nan 8.300 nan 0.000 0.443 210 N N 2.051 120.902 118.700 0.251 0.000 2.399 210 N HA 0.323 5.063 4.740 -0.000 0.000 0.295 210 N C -0.742 174.968 175.510 0.334 0.000 1.048 210 N CA -0.785 52.358 53.050 0.156 0.000 0.886 210 N CB 1.910 40.447 38.487 0.083 0.000 1.185 210 N HN 0.538 nan 8.380 nan 0.000 0.487 211 R N 1.942 122.606 120.500 0.273 0.000 2.486 211 R HA -0.071 4.269 4.340 -0.000 0.000 0.303 211 R C 0.224 176.627 176.300 0.171 0.000 0.958 211 R CA 0.384 56.641 56.100 0.262 0.000 1.077 211 R CB -0.222 30.136 30.300 0.096 0.000 0.921 211 R HN 0.618 nan 8.270 nan 0.000 0.406 212 N N 0.890 119.691 118.700 0.170 0.000 2.778 212 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 212 N C -0.821 174.742 175.510 0.088 0.000 1.069 212 N CA 1.536 54.648 53.050 0.105 0.000 0.831 212 N CB -0.561 37.971 38.487 0.076 0.000 1.142 212 N HN 0.676 nan 8.380 nan 0.000 0.573 213 E N -0.675 119.593 120.200 0.113 0.000 2.299 213 E HA 0.657 5.007 4.350 -0.000 0.000 0.265 213 E C -0.400 176.254 176.600 0.091 0.000 0.911 213 E CA -0.741 55.710 56.400 0.086 0.000 0.789 213 E CB 1.831 31.579 29.700 0.079 0.000 1.246 213 E HN 0.128 nan 8.360 nan 0.000 0.427 214 C N 0.000 119.337 119.300 0.061 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.048 59.018 0.050 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568