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 1qyn_1_A DATA FIRST_RESID 9 DATA SEQUENCE MTFQIQRIYT KDISFEAPNA PHVFQKDWQP EVKLDLDTAS SQLADDVYEV DATA SEQUENCE VLRVTVTASL GEETAFLCEV QQGGIFSIAG IEGTQMAHCL GAYCPNILFP DATA SEQUENCE YARECITSMV SRGTFPQLNL APVNFDALFM NYLQ 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.338 176.300 0.063 0.000 1.140 9 M CA 0.000 55.325 55.300 0.041 0.000 0.988 9 M CB 0.000 32.614 32.600 0.023 0.000 1.302 10 T N 1.510 116.121 114.554 0.095 0.000 3.578 10 T HA 0.528 4.878 4.350 0.000 0.000 0.343 10 T C -2.034 172.780 174.700 0.190 0.000 1.126 10 T CA -0.496 61.676 62.100 0.121 0.000 1.092 10 T CB 1.328 70.246 68.868 0.083 0.000 1.160 10 T HN 0.490 nan 8.240 nan 0.000 0.469 11 F N 3.017 123.006 119.950 0.065 0.000 2.495 11 F HA 0.776 5.304 4.527 0.000 0.000 0.327 11 F C -0.450 175.434 175.800 0.141 0.000 1.103 11 F CA -0.422 57.644 58.000 0.111 0.000 0.949 11 F CB 1.876 40.936 39.000 0.100 0.000 1.142 11 F HN 0.451 nan 8.300 nan 0.000 0.457 12 Q N 5.873 125.429 119.800 -0.406 0.000 2.331 12 Q HA 0.402 4.742 4.340 0.000 0.000 0.249 12 Q C -1.690 174.149 176.000 -0.268 0.000 0.913 12 Q CA -0.233 55.457 55.803 -0.188 0.000 0.874 12 Q CB 1.256 29.953 28.738 -0.067 0.000 1.384 12 Q HN 0.703 nan 8.270 nan 0.000 0.427 13 I N 4.186 124.663 120.570 -0.155 0.000 2.421 13 I HA 0.047 4.217 4.170 0.000 0.000 0.291 13 I C 0.776 176.767 176.117 -0.210 0.000 1.089 13 I CA 0.081 61.250 61.300 -0.219 0.000 1.354 13 I CB 1.131 39.097 38.000 -0.056 0.000 1.413 13 I HN 0.751 nan 8.210 nan 0.000 0.513 14 Q N 5.482 125.115 119.800 -0.279 0.000 2.402 14 Q HA 0.235 4.575 4.340 0.000 0.000 0.206 14 Q C 0.063 175.962 176.000 -0.169 0.000 0.919 14 Q CA 0.671 56.366 55.803 -0.180 0.000 0.923 14 Q CB 0.481 29.128 28.738 -0.152 0.000 1.048 14 Q HN 0.567 nan 8.270 nan 0.000 0.515 15 R N -0.798 119.566 120.500 -0.227 0.000 2.858 15 R HA 0.358 4.698 4.340 0.000 0.000 0.252 15 R C -1.839 174.385 176.300 -0.126 0.000 1.063 15 R CA -0.326 55.704 56.100 -0.117 0.000 0.955 15 R CB 0.575 30.847 30.300 -0.046 0.000 1.259 15 R HN 0.092 nan 8.270 nan 0.000 0.477 16 I N 4.735 125.255 120.570 -0.084 0.000 2.466 16 I HA 0.506 4.676 4.170 0.000 0.000 0.289 16 I C -1.260 174.828 176.117 -0.049 0.000 1.026 16 I CA -0.814 60.339 61.300 -0.245 0.000 1.078 16 I CB 1.777 39.467 38.000 -0.518 0.000 1.249 16 I HN 0.650 nan 8.210 nan 0.000 0.429 17 Y N 2.214 122.410 120.300 -0.173 0.000 2.641 17 Y HA 0.571 5.121 4.550 0.000 0.000 0.333 17 Y C -0.581 175.284 175.900 -0.059 0.000 1.174 17 Y CA -1.304 56.734 58.100 -0.103 0.000 1.057 17 Y CB 0.994 39.402 38.460 -0.087 0.000 1.322 17 Y HN 0.478 nan 8.280 nan 0.000 0.457 18 T N -0.671 113.914 114.554 0.052 0.000 2.733 18 T HA 0.383 4.733 4.350 0.000 0.000 0.294 18 T C 0.048 174.817 174.700 0.115 0.000 0.956 18 T CA -0.865 61.245 62.100 0.017 0.000 0.987 18 T CB 1.356 70.244 68.868 0.032 0.000 0.920 18 T HN 0.855 nan 8.240 nan 0.000 0.470 19 K N 1.899 122.353 120.400 0.090 0.000 2.228 19 K HA 0.083 4.403 4.320 0.000 0.000 0.202 19 K C 0.525 177.178 176.600 0.090 0.000 1.051 19 K CA 0.464 56.837 56.287 0.144 0.000 0.960 19 K CB 0.211 32.790 32.500 0.132 0.000 0.743 19 K HN 0.701 nan 8.250 nan 0.000 0.458 20 D N -0.364 120.076 120.400 0.065 0.000 2.769 20 D HA 0.328 4.968 4.640 0.000 0.000 0.219 20 D C -1.576 174.760 176.300 0.059 0.000 1.245 20 D CA -0.469 53.567 54.000 0.060 0.000 0.801 20 D CB 1.796 42.629 40.800 0.056 0.000 1.598 20 D HN -0.130 nan 8.370 nan 0.000 0.485 21 I N 1.464 122.073 120.570 0.064 0.000 2.607 21 I HA 0.298 4.469 4.170 0.000 0.000 0.290 21 I C -0.811 175.361 176.117 0.091 0.000 1.129 21 I CA -0.578 60.767 61.300 0.074 0.000 1.042 21 I CB 2.236 40.275 38.000 0.065 0.000 1.242 21 I HN 0.167 nan 8.210 nan 0.000 0.421 22 S N 5.926 121.695 115.700 0.115 0.000 2.619 22 S HA 0.694 5.164 4.470 0.000 0.000 0.280 22 S C -1.683 173.041 174.600 0.206 0.000 1.150 22 S CA -0.392 57.887 58.200 0.132 0.000 0.978 22 S CB 1.147 64.400 63.200 0.088 0.000 1.041 22 S HN 0.434 nan 8.310 nan 0.000 0.485 23 F N 3.570 123.550 119.950 0.051 0.000 2.547 23 F HA 0.677 5.204 4.527 0.000 0.000 0.316 23 F C -0.915 174.929 175.800 0.074 0.000 1.121 23 F CA -0.426 57.610 58.000 0.061 0.000 0.911 23 F CB 1.633 40.654 39.000 0.035 0.000 1.179 23 F HN 0.628 nan 8.300 nan 0.000 0.443 24 E N 4.566 124.380 120.200 -0.643 0.000 2.275 24 E HA 0.657 5.007 4.350 0.000 0.000 0.270 24 E C -1.429 174.832 176.600 -0.566 0.000 0.882 24 E CA -1.136 55.008 56.400 -0.428 0.000 0.758 24 E CB 2.042 31.638 29.700 -0.174 0.000 1.195 24 E HN 0.643 nan 8.360 nan 0.000 0.419 25 A N 4.166 126.801 122.820 -0.308 0.000 3.105 25 A HA 0.403 4.724 4.320 0.000 0.000 0.336 25 A C -2.016 175.536 177.584 -0.053 0.000 1.042 25 A CA -1.303 50.669 52.037 -0.107 0.000 0.851 25 A CB 0.128 19.236 19.000 0.180 0.000 1.068 25 A HN 0.388 nan 8.150 nan 0.000 0.477 26 P HA -0.190 nan 4.420 nan 0.000 0.216 26 P C 0.554 177.806 177.300 -0.080 0.000 1.167 26 P CA 1.419 64.485 63.100 -0.056 0.000 0.914 26 P CB 0.158 31.825 31.700 -0.055 0.000 0.793 27 N N -1.260 117.336 118.700 -0.173 0.000 2.378 27 N HA 0.214 4.954 4.740 0.000 0.000 0.243 27 N C 1.130 176.225 175.510 -0.691 0.000 1.137 27 N CA 0.334 53.105 53.050 -0.465 0.000 0.862 27 N CB -0.022 38.238 38.487 -0.379 0.000 1.116 27 N HN 0.065 nan 8.380 nan 0.000 0.499 28 A N 2.689 125.284 122.820 -0.376 0.000 1.863 28 A HA -0.176 4.144 4.320 0.000 0.000 0.218 28 A C -0.243 176.918 177.584 -0.705 0.000 1.233 28 A CA 1.722 53.486 52.037 -0.455 0.000 0.655 28 A CB -1.617 17.323 19.000 -0.100 0.000 0.839 28 A HN 0.202 nan 8.150 nan 0.000 0.454 29 P HA -0.241 nan 4.420 nan 0.000 0.214 29 P C 1.212 178.516 177.300 0.007 0.000 1.169 29 P CA 2.007 65.127 63.100 0.034 0.000 0.908 29 P CB -0.440 31.389 31.700 0.215 0.000 0.791 30 H N -1.754 117.276 119.070 -0.067 0.000 2.436 30 H HA 0.082 4.638 4.556 0.000 0.000 0.294 30 H C 2.051 177.359 175.328 -0.033 0.000 1.048 30 H CA 0.526 56.563 56.048 -0.018 0.000 1.353 30 H CB -1.448 28.314 29.762 0.001 0.000 1.414 30 H HN -0.039 nan 8.280 nan 0.000 0.536 31 V N 1.334 121.042 119.914 -0.344 0.000 2.982 31 V HA -0.210 3.910 4.120 0.000 0.000 0.265 31 V C 1.490 177.593 176.094 0.014 0.000 1.122 31 V CA 1.086 63.300 62.300 -0.144 0.000 1.143 31 V CB -1.156 30.574 31.823 -0.155 0.000 0.726 31 V HN 0.105 nan 8.190 nan 0.000 0.507 32 F N 0.036 120.036 119.950 0.083 0.000 2.558 32 F HA 0.006 4.533 4.527 0.000 0.000 0.298 32 F C 2.342 178.183 175.800 0.069 0.000 1.119 32 F CA 0.862 58.882 58.000 0.033 0.000 1.451 32 F CB -0.577 38.383 39.000 -0.066 0.000 1.091 32 F HN 0.297 nan 8.300 nan 0.000 0.563 33 Q N -0.225 119.720 119.800 0.240 0.000 2.212 33 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 33 Q C 0.829 176.931 176.000 0.169 0.000 0.950 33 Q CA 0.514 56.424 55.803 0.179 0.000 0.863 33 Q CB 0.040 28.868 28.738 0.150 0.000 0.944 33 Q HN 0.072 nan 8.270 nan 0.000 0.465 34 K N 2.004 122.514 120.400 0.183 0.000 2.380 34 K HA -0.001 4.319 4.320 0.000 0.000 0.267 34 K C -0.478 176.254 176.600 0.220 0.000 0.990 34 K CA 0.097 56.488 56.287 0.174 0.000 0.946 34 K CB 0.361 32.959 32.500 0.162 0.000 0.937 34 K HN 0.030 nan 8.250 nan 0.000 0.491 35 D N 1.081 121.585 120.400 0.174 0.000 2.389 35 D HA -0.049 4.591 4.640 0.000 0.000 0.247 35 D C -0.437 176.023 176.300 0.268 0.000 1.128 35 D CA -0.078 54.040 54.000 0.195 0.000 0.884 35 D CB 0.473 41.345 40.800 0.121 0.000 1.194 35 D HN 0.360 nan 8.370 nan 0.000 0.441 36 W N 5.435 126.792 121.300 0.095 0.000 2.429 36 W HA 0.090 4.750 4.660 0.000 0.000 0.431 36 W C -0.354 176.209 176.519 0.074 0.000 1.038 36 W CA -0.297 57.113 57.345 0.109 0.000 1.635 36 W CB 0.067 29.606 29.460 0.132 0.000 1.721 36 W HN 0.464 nan 8.180 nan 0.000 0.366 37 Q N 7.155 126.765 119.800 -0.317 0.000 2.928 37 Q HA 0.190 4.530 4.340 0.000 0.000 0.353 37 Q C -2.242 173.471 176.000 -0.480 0.000 0.870 37 Q CA -1.518 54.089 55.803 -0.328 0.000 0.963 37 Q CB 0.997 29.652 28.738 -0.138 0.000 1.419 37 Q HN 0.126 nan 8.270 nan 0.000 0.396 38 P HA 0.089 nan 4.420 nan 0.000 0.276 38 P C -0.932 176.120 177.300 -0.414 0.000 1.244 38 P CA -0.090 62.564 63.100 -0.744 0.000 0.801 38 P CB 1.146 32.128 31.700 -1.197 0.000 1.006 39 E N 1.481 121.486 120.200 -0.324 0.000 2.186 39 E HA 0.322 4.672 4.350 0.000 0.000 0.255 39 E C -1.274 175.204 176.600 -0.202 0.000 0.881 39 E CA -0.773 55.501 56.400 -0.210 0.000 0.752 39 E CB 1.195 30.794 29.700 -0.169 0.000 1.176 39 E HN 0.118 nan 8.360 nan 0.000 0.421 40 V N 5.643 125.468 119.914 -0.148 0.000 2.364 40 V HA 0.230 4.350 4.120 0.000 0.000 0.272 40 V C 0.253 176.307 176.094 -0.067 0.000 1.036 40 V CA -0.427 61.806 62.300 -0.110 0.000 0.880 40 V CB 1.022 32.825 31.823 -0.034 0.000 0.991 40 V HN 0.522 nan 8.190 nan 0.000 0.460 41 K N 4.816 125.173 120.400 -0.072 0.000 2.159 41 K HA 0.651 4.971 4.320 0.000 0.000 0.266 41 K C -1.370 175.227 176.600 -0.006 0.000 0.975 41 K CA -0.738 55.525 56.287 -0.041 0.000 0.865 41 K CB 1.623 34.091 32.500 -0.053 0.000 1.087 41 K HN 0.516 nan 8.250 nan 0.000 0.446 42 L N 3.819 125.049 121.223 0.013 0.000 2.341 42 L HA 0.479 4.819 4.340 0.000 0.000 0.278 42 L C -1.659 175.232 176.870 0.035 0.000 1.005 42 L CA -0.115 54.752 54.840 0.044 0.000 0.818 42 L CB 1.746 43.842 42.059 0.062 0.000 1.259 42 L HN 0.646 nan 8.230 nan 0.000 0.418 43 D N 5.913 126.345 120.400 0.052 0.000 2.649 43 D HA 0.520 5.160 4.640 0.000 0.000 0.249 43 D C -0.895 175.449 176.300 0.073 0.000 1.112 43 D CA -0.024 54.003 54.000 0.045 0.000 0.850 43 D CB 2.471 43.291 40.800 0.034 0.000 1.399 43 D HN 0.432 nan 8.370 nan 0.000 0.503 44 L N 1.410 122.673 121.223 0.067 0.000 2.362 44 L HA 0.512 4.852 4.340 0.000 0.000 0.271 44 L C -0.628 176.295 176.870 0.088 0.000 1.002 44 L CA -0.788 54.114 54.840 0.103 0.000 0.818 44 L CB 2.152 44.272 42.059 0.102 0.000 1.298 44 L HN 0.244 nan 8.230 nan 0.000 0.420 45 D N 0.284 120.743 120.400 0.099 0.000 2.857 45 D HA 0.533 5.173 4.640 0.000 0.000 0.227 45 D C -1.353 174.986 176.300 0.064 0.000 1.192 45 D CA -0.031 54.009 54.000 0.066 0.000 0.857 45 D CB 2.579 43.407 40.800 0.047 0.000 1.645 45 D HN 0.328 nan 8.370 nan 0.000 0.482 46 T N 1.169 115.743 114.554 0.034 0.000 2.876 46 T HA 0.868 5.218 4.350 0.000 0.000 0.289 46 T C -1.333 173.361 174.700 -0.011 0.000 1.014 46 T CA -0.477 61.627 62.100 0.006 0.000 0.986 46 T CB 1.516 70.379 68.868 -0.008 0.000 1.021 46 T HN 0.521 nan 8.240 nan 0.000 0.458 47 A N 2.069 124.884 122.820 -0.008 0.000 2.488 47 A HA 0.760 5.080 4.320 0.000 0.000 0.295 47 A C -0.189 177.405 177.584 0.017 0.000 1.045 47 A CA -0.791 51.247 52.037 0.002 0.000 0.703 47 A CB 1.280 20.290 19.000 0.015 0.000 1.271 47 A HN 0.877 nan 8.150 nan 0.000 0.400 48 S N 0.794 116.508 115.700 0.024 0.000 2.739 48 S HA 0.945 5.415 4.470 0.000 0.000 0.306 48 S C -0.055 174.602 174.600 0.096 0.000 1.115 48 S CA -0.129 58.106 58.200 0.058 0.000 0.985 48 S CB 1.722 64.937 63.200 0.025 0.000 1.133 48 S HN 2.257 nan 8.310 nan 0.000 0.541 49 S N -0.291 115.505 115.700 0.160 0.000 2.578 49 S HA 0.279 4.749 4.470 0.000 0.000 0.285 49 S C -1.848 172.886 174.600 0.223 0.000 1.126 49 S CA -0.637 57.660 58.200 0.160 0.000 0.878 49 S CB 1.373 64.639 63.200 0.109 0.000 1.091 49 S HN 0.949 nan 8.310 nan 0.000 0.450 50 Q N 3.924 123.826 119.800 0.170 0.000 2.274 50 Q HA 0.535 4.875 4.340 0.000 0.000 0.256 50 Q C 0.043 176.009 176.000 -0.057 0.000 0.927 50 Q CA -0.564 55.243 55.803 0.007 0.000 0.939 50 Q CB 0.923 29.649 28.738 -0.020 0.000 1.201 50 Q HN 0.850 nan 8.270 nan 0.000 0.426 51 L N 2.317 123.468 121.223 -0.121 0.000 2.515 51 L HA 0.513 4.853 4.340 0.000 0.000 0.223 51 L C 0.413 177.220 176.870 -0.105 0.000 1.079 51 L CA 0.221 55.015 54.840 -0.076 0.000 0.857 51 L CB 0.428 42.457 42.059 -0.050 0.000 1.050 51 L HN 0.694 nan 8.230 nan 0.000 0.476 52 A N -1.411 121.303 122.820 -0.178 0.000 2.540 52 A HA 0.285 4.605 4.320 0.000 0.000 0.291 52 A C -1.536 175.915 177.584 -0.221 0.000 1.083 52 A CA -0.715 51.231 52.037 -0.152 0.000 0.650 52 A CB 0.554 19.486 19.000 -0.113 0.000 1.292 52 A HN -0.073 nan 8.150 nan 0.000 0.435 53 D N 1.658 121.972 120.400 -0.144 0.000 2.451 53 D HA 0.235 4.875 4.640 0.000 0.000 0.254 53 D C -0.388 175.816 176.300 -0.160 0.000 1.204 53 D CA 1.572 55.494 54.000 -0.130 0.000 0.896 53 D CB 0.271 41.036 40.800 -0.058 0.000 1.136 53 D HN 0.461 nan 8.370 nan 0.000 0.499 54 D N 1.088 121.357 120.400 -0.218 0.000 3.076 54 D HA -0.169 4.471 4.640 0.000 0.000 0.218 54 D C -0.458 175.724 176.300 -0.197 0.000 1.156 54 D CA 0.566 54.508 54.000 -0.096 0.000 0.921 54 D CB -1.037 39.782 40.800 0.033 0.000 1.113 54 D HN 0.146 nan 8.370 nan 0.000 0.418 55 V N 1.199 120.827 119.914 -0.477 0.000 2.376 55 V HA 0.451 4.571 4.120 0.000 0.000 0.287 55 V C -0.304 175.533 176.094 -0.429 0.000 1.015 55 V CA -0.750 61.383 62.300 -0.278 0.000 0.834 55 V CB 1.101 32.824 31.823 -0.167 0.000 1.001 55 V HN -0.021 nan 8.190 nan 0.000 0.428 56 Y N 1.628 121.980 120.300 0.087 0.000 2.485 56 Y HA 0.603 5.153 4.550 0.000 0.000 0.345 56 Y C 0.241 176.250 175.900 0.181 0.000 0.998 56 Y CA -0.904 57.265 58.100 0.115 0.000 1.059 56 Y CB 1.827 40.351 38.460 0.106 0.000 1.234 56 Y HN 0.616 nan 8.280 nan 0.000 0.461 57 E N 1.750 122.129 120.200 0.298 0.000 2.179 57 E HA 0.672 5.023 4.350 0.000 0.000 0.275 57 E C -1.816 174.936 176.600 0.253 0.000 0.945 57 E CA -0.653 55.903 56.400 0.259 0.000 0.792 57 E CB 1.465 31.274 29.700 0.181 0.000 1.125 57 E HN 0.501 nan 8.360 nan 0.000 0.397 58 V N 4.539 124.620 119.914 0.278 0.000 2.588 58 V HA 0.359 4.479 4.120 0.000 0.000 0.304 58 V C -0.596 175.549 176.094 0.085 0.000 1.042 58 V CA -0.795 61.602 62.300 0.161 0.000 0.877 58 V CB 1.879 33.771 31.823 0.117 0.000 0.996 58 V HN 0.521 nan 8.190 nan 0.000 0.425 59 V N 5.828 125.760 119.914 0.030 0.000 2.540 59 V HA 0.505 4.625 4.120 0.000 0.000 0.302 59 V C -0.420 175.673 176.094 -0.001 0.000 1.035 59 V CA -0.569 61.729 62.300 -0.004 0.000 0.873 59 V CB 1.967 33.797 31.823 0.012 0.000 0.992 59 V HN 0.678 nan 8.190 nan 0.000 0.428 60 L N 5.514 126.739 121.223 0.003 0.000 2.305 60 L HA 0.646 4.986 4.340 0.000 0.000 0.284 60 L C -0.165 176.749 176.870 0.072 0.000 1.013 60 L CA -0.591 54.274 54.840 0.042 0.000 0.819 60 L CB 1.429 43.526 42.059 0.064 0.000 1.227 60 L HN 0.687 nan 8.230 nan 0.000 0.417 61 R N 4.077 124.630 120.500 0.087 0.000 2.338 61 R HA 0.627 4.967 4.340 0.000 0.000 0.317 61 R C -1.708 174.669 176.300 0.129 0.000 0.968 61 R CA -0.508 55.647 56.100 0.090 0.000 0.849 61 R CB 1.700 32.041 30.300 0.067 0.000 1.128 61 R HN 0.458 nan 8.270 nan 0.000 0.448 62 V N 3.819 123.816 119.914 0.139 0.000 2.448 62 V HA 0.385 4.505 4.120 0.000 0.000 0.295 62 V C -0.435 175.737 176.094 0.130 0.000 1.025 62 V CA -0.632 61.770 62.300 0.169 0.000 0.859 62 V CB 1.993 33.944 31.823 0.214 0.000 0.988 62 V HN 0.825 nan 8.190 nan 0.000 0.431 63 T N 4.283 118.906 114.554 0.116 0.000 2.792 63 T HA 0.672 5.022 4.350 0.000 0.000 0.280 63 T C -0.542 174.215 174.700 0.095 0.000 0.990 63 T CA -0.473 61.684 62.100 0.094 0.000 0.960 63 T CB 1.781 70.688 68.868 0.064 0.000 0.939 63 T HN 0.335 nan 8.240 nan 0.000 0.439 64 V N 3.346 123.325 119.914 0.108 0.000 2.588 64 V HA 0.620 4.740 4.120 0.000 0.000 0.304 64 V C -0.217 175.905 176.094 0.047 0.000 1.042 64 V CA -0.670 61.694 62.300 0.106 0.000 0.877 64 V CB 2.233 34.175 31.823 0.199 0.000 0.996 64 V HN 1.020 nan 8.190 nan 0.000 0.425 65 T N 3.813 118.336 114.554 -0.052 0.000 2.848 65 T HA 0.777 5.128 4.350 0.000 0.000 0.285 65 T C -0.370 174.142 174.700 -0.314 0.000 0.995 65 T CA -0.413 61.585 62.100 -0.170 0.000 0.970 65 T CB 1.727 70.522 68.868 -0.122 0.000 0.976 65 T HN 0.924 nan 8.240 nan 0.000 0.441 66 A N 2.400 124.869 122.820 -0.585 0.000 2.343 66 A HA 0.822 5.142 4.320 0.000 0.000 0.308 66 A C -0.279 176.990 177.584 -0.525 0.000 1.092 66 A CA -0.663 50.971 52.037 -0.671 0.000 0.751 66 A CB 1.211 19.461 19.000 -1.251 0.000 1.203 66 A HN 0.670 nan 8.150 nan 0.000 0.452 67 S N 1.036 116.508 115.700 -0.379 0.000 2.542 67 S HA 0.621 5.091 4.470 0.000 0.000 0.293 67 S C -0.531 173.901 174.600 -0.279 0.000 1.089 67 S CA -0.462 57.570 58.200 -0.280 0.000 0.961 67 S CB 1.274 64.354 63.200 -0.201 0.000 1.062 67 S HN 0.581 nan 8.310 nan 0.000 0.483 68 L N 3.087 124.191 121.223 -0.199 0.000 2.843 68 L HA 0.510 4.850 4.340 0.000 0.000 0.234 68 L C 1.114 177.919 176.870 -0.107 0.000 1.264 68 L CA -0.235 54.504 54.840 -0.167 0.000 1.052 68 L CB -0.486 41.524 42.059 -0.081 0.000 1.372 68 L HN 1.067 nan 8.230 nan 0.000 0.466 69 G N 0.774 109.505 108.800 -0.116 0.000 3.076 69 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 69 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 69 G C 0.600 175.455 174.900 -0.075 0.000 1.589 69 G CA -0.103 44.949 45.100 -0.081 0.000 1.044 69 G HN 0.356 nan 8.290 nan 0.000 0.563 70 E N 1.587 121.754 120.200 -0.056 0.000 2.526 70 E HA 0.219 4.569 4.350 0.000 0.000 0.208 70 E C 0.669 177.239 176.600 -0.049 0.000 0.997 70 E CA 0.222 56.592 56.400 -0.050 0.000 0.961 70 E CB 0.953 30.633 29.700 -0.034 0.000 1.030 70 E HN 0.632 nan 8.360 nan 0.000 0.483 71 E N 1.574 121.744 120.200 -0.050 0.000 2.081 71 E HA 0.163 4.513 4.350 0.000 0.000 0.276 71 E C -0.748 175.804 176.600 -0.080 0.000 0.950 71 E CA -0.146 56.227 56.400 -0.045 0.000 0.776 71 E CB 0.704 30.395 29.700 -0.015 0.000 1.094 71 E HN -0.212 nan 8.360 nan 0.000 0.402 72 T N 3.357 117.854 114.554 -0.095 0.000 2.853 72 T HA 0.108 4.458 4.350 0.000 0.000 0.298 72 T C 0.967 175.577 174.700 -0.149 0.000 0.978 72 T CA 0.238 62.251 62.100 -0.145 0.000 1.152 72 T CB 1.262 70.048 68.868 -0.138 0.000 0.914 72 T HN 0.628 nan 8.240 nan 0.000 0.539 73 A N 4.071 126.757 122.820 -0.224 0.000 1.861 73 A HA 0.442 4.762 4.320 0.000 0.000 0.212 73 A C 0.407 177.846 177.584 -0.243 0.000 1.199 73 A CA 0.724 52.658 52.037 -0.172 0.000 0.613 73 A CB -0.126 18.775 19.000 -0.164 0.000 0.846 73 A HN 0.850 nan 8.150 nan 0.000 0.446 74 F N -3.970 115.760 119.950 -0.367 0.000 2.725 74 F HA 0.648 5.175 4.527 0.000 0.000 0.309 74 F C -1.615 173.992 175.800 -0.321 0.000 1.132 74 F CA -1.809 55.915 58.000 -0.460 0.000 0.957 74 F CB 0.923 39.521 39.000 -0.671 0.000 1.286 74 F HN 0.077 nan 8.300 nan 0.000 0.440 75 L N 2.506 123.678 121.223 -0.086 0.000 2.362 75 L HA 0.857 5.198 4.340 0.000 0.000 0.275 75 L C -1.528 175.386 176.870 0.074 0.000 0.998 75 L CA -0.660 54.167 54.840 -0.022 0.000 0.820 75 L CB 1.609 43.623 42.059 -0.074 0.000 1.270 75 L HN 0.968 nan 8.230 nan 0.000 0.415 76 C N 4.147 123.569 119.300 0.204 0.000 2.364 76 C HA 0.690 5.150 4.460 0.000 0.000 0.324 76 C C -0.308 174.784 174.990 0.170 0.000 1.234 76 C CA -0.709 58.463 59.018 0.257 0.000 1.417 76 C CB 1.020 28.974 27.740 0.356 0.000 2.101 76 C HN 0.877 nan 8.230 nan 0.000 0.466 77 E N 1.820 122.105 120.200 0.142 0.000 2.248 77 E HA 0.804 5.154 4.350 0.000 0.000 0.267 77 E C -1.704 174.958 176.600 0.103 0.000 0.877 77 E CA -0.354 56.110 56.400 0.108 0.000 0.759 77 E CB 1.781 31.529 29.700 0.081 0.000 1.182 77 E HN 0.487 nan 8.360 nan 0.000 0.418 78 V N 3.697 123.665 119.914 0.091 0.000 2.777 78 V HA 0.236 4.356 4.120 0.000 0.000 0.306 78 V C -0.993 175.140 176.094 0.064 0.000 1.112 78 V CA -0.749 61.596 62.300 0.075 0.000 0.917 78 V CB 2.039 33.904 31.823 0.069 0.000 1.018 78 V HN 0.722 nan 8.190 nan 0.000 0.426 79 Q N 2.801 122.629 119.800 0.047 0.000 2.431 79 Q HA 0.447 4.787 4.340 0.000 0.000 0.249 79 Q C -0.785 175.208 176.000 -0.011 0.000 1.025 79 Q CA -0.499 55.322 55.803 0.029 0.000 0.835 79 Q CB 1.754 30.511 28.738 0.033 0.000 1.207 79 Q HN 0.657 nan 8.270 nan 0.000 0.490 80 Q N 1.626 121.412 119.800 -0.022 0.000 2.331 80 Q HA 0.517 4.857 4.340 0.000 0.000 0.257 80 Q C -0.681 175.212 176.000 -0.180 0.000 0.957 80 Q CA -0.162 55.588 55.803 -0.088 0.000 0.923 80 Q CB 1.264 29.992 28.738 -0.017 0.000 1.212 80 Q HN 0.669 nan 8.270 nan 0.000 0.443 81 G N 1.276 109.820 108.800 -0.425 0.000 2.509 81 G HA2 0.809 4.769 3.960 0.000 0.000 0.328 81 G HA3 0.809 4.769 3.960 0.000 0.000 0.328 81 G C -0.908 173.521 174.900 -0.784 0.000 1.194 81 G CA -0.533 44.214 45.100 -0.588 0.000 0.967 81 G HN 0.736 nan 8.290 nan 0.000 0.488 82 G N -0.912 107.612 108.800 -0.460 0.000 2.759 82 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 82 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 82 G C -1.303 173.402 174.900 -0.325 0.000 1.434 82 G CA -0.650 44.182 45.100 -0.446 0.000 0.980 82 G HN 0.617 nan 8.290 nan 0.000 0.531 83 I N 1.089 121.418 120.570 -0.401 0.000 2.336 83 I HA 0.522 4.692 4.170 0.000 0.000 0.292 83 I C -0.881 174.868 176.117 -0.614 0.000 0.991 83 I CA -0.588 60.564 61.300 -0.245 0.000 1.227 83 I CB 1.336 39.296 38.000 -0.067 0.000 1.366 83 I HN 0.265 nan 8.210 nan 0.000 0.466 84 F N 3.144 123.081 119.950 -0.022 0.000 2.551 84 F HA 0.378 4.905 4.527 0.000 0.000 0.316 84 F C 0.336 176.087 175.800 -0.081 0.000 1.089 84 F CA -0.753 57.166 58.000 -0.135 0.000 0.915 84 F CB 1.903 40.796 39.000 -0.178 0.000 1.186 84 F HN 0.181 nan 8.300 nan 0.000 0.456 85 S N 4.141 119.841 115.700 -0.001 0.000 2.415 85 S HA 0.573 5.043 4.470 0.000 0.000 0.313 85 S C -0.552 174.073 174.600 0.041 0.000 1.067 85 S CA -0.433 57.777 58.200 0.016 0.000 1.099 85 S CB -0.324 62.856 63.200 -0.033 0.000 0.991 85 S HN 0.245 nan 8.310 nan 0.000 0.491 86 I N 2.654 123.344 120.570 0.200 0.000 2.530 86 I HA 0.868 5.038 4.170 0.000 0.000 0.297 86 I C 0.149 176.401 176.117 0.225 0.000 1.011 86 I CA -1.017 60.411 61.300 0.214 0.000 1.107 86 I CB 1.045 39.174 38.000 0.214 0.000 1.285 86 I HN 0.574 nan 8.210 nan 0.000 0.436 87 A N 2.619 125.531 122.820 0.154 0.000 2.597 87 A HA 0.711 5.031 4.320 0.000 0.000 0.292 87 A C 0.175 177.809 177.584 0.083 0.000 1.057 87 A CA 0.073 52.183 52.037 0.122 0.000 0.674 87 A CB 1.250 20.307 19.000 0.095 0.000 1.278 87 A HN 1.535 nan 8.150 nan 0.000 0.416 88 G N -0.642 108.197 108.800 0.065 0.000 2.213 88 G HA2 0.045 4.005 3.960 0.000 0.000 0.236 88 G HA3 0.045 4.005 3.960 0.000 0.000 0.236 88 G C 0.211 175.128 174.900 0.028 0.000 0.991 88 G CA 0.710 45.835 45.100 0.042 0.000 0.629 88 G HN 2.336 nan 8.290 nan 0.000 0.517 89 I N -3.053 117.535 120.570 0.029 0.000 2.934 89 I HA 1.015 5.185 4.170 0.000 0.000 0.306 89 I C -0.644 175.479 176.117 0.011 0.000 1.110 89 I CA -1.299 60.006 61.300 0.008 0.000 1.019 89 I CB 1.938 39.928 38.000 -0.017 0.000 1.227 89 I HN -0.007 nan 8.210 nan 0.000 0.434 90 E N 1.192 121.396 120.200 0.006 0.000 2.368 90 E HA 0.580 4.930 4.350 0.000 0.000 0.257 90 E C 0.180 176.790 176.600 0.017 0.000 1.022 90 E CA 0.333 56.740 56.400 0.013 0.000 0.886 90 E CB 1.114 30.832 29.700 0.030 0.000 1.740 90 E HN 1.083 nan 8.360 nan 0.000 0.456 91 G N 0.319 109.137 108.800 0.031 0.000 2.614 91 G HA2 -0.409 3.551 3.960 0.000 0.000 0.303 91 G HA3 -0.409 3.551 3.960 0.000 0.000 0.303 91 G C 1.025 175.965 174.900 0.066 0.000 1.270 91 G CA 2.409 47.536 45.100 0.045 0.000 0.988 91 G HN 0.715 nan 8.290 nan 0.000 0.551 92 T N -1.681 112.921 114.554 0.081 0.000 2.788 92 T HA -0.099 4.251 4.350 0.000 0.000 0.268 92 T C 2.228 176.991 174.700 0.105 0.000 1.044 92 T CA 2.276 64.460 62.100 0.140 0.000 1.139 92 T CB -0.397 68.548 68.868 0.129 0.000 0.867 92 T HN 0.786 nan 8.240 nan 0.000 0.454 93 Q N 0.470 120.292 119.800 0.037 0.000 2.002 93 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 93 Q C 2.398 178.385 176.000 -0.022 0.000 0.988 93 Q CA 1.890 57.689 55.803 -0.008 0.000 0.843 93 Q CB -0.420 28.301 28.738 -0.028 0.000 0.908 93 Q HN 0.490 nan 8.270 nan 0.000 0.420 94 M N 0.850 120.430 119.600 -0.032 0.000 2.159 94 M HA -0.084 4.396 4.480 0.000 0.000 0.263 94 M C 1.997 178.237 176.300 -0.100 0.000 1.063 94 M CA 1.799 57.045 55.300 -0.091 0.000 1.110 94 M CB -0.326 32.215 32.600 -0.098 0.000 1.374 94 M HN 0.206 nan 8.290 nan 0.000 0.411 95 A N -1.289 121.530 122.820 -0.001 0.000 1.933 95 A HA -0.232 4.088 4.320 0.000 0.000 0.218 95 A C 2.055 179.567 177.584 -0.119 0.000 1.175 95 A CA 2.157 54.240 52.037 0.077 0.000 0.628 95 A CB -1.262 17.921 19.000 0.305 0.000 0.814 95 A HN 0.793 nan 8.150 nan 0.000 0.444 96 H N -1.346 117.493 119.070 -0.385 0.000 2.363 96 H HA -0.129 4.427 4.556 0.000 0.000 0.301 96 H C 2.101 177.116 175.328 -0.521 0.000 1.074 96 H CA 1.866 57.382 56.048 -0.887 0.000 1.354 96 H CB -0.639 28.774 29.762 -0.581 0.000 1.397 96 H HN 0.422 nan 8.280 nan 0.000 0.516 97 C N 0.019 119.112 119.300 -0.344 0.000 2.429 97 C HA -0.069 4.391 4.460 0.000 0.000 0.277 97 C C 2.662 177.477 174.990 -0.292 0.000 1.262 97 C CA 1.095 59.946 59.018 -0.278 0.000 1.733 97 C CB -1.352 26.283 27.740 -0.175 0.000 2.010 97 C HN 0.666 nan 8.230 nan 0.000 0.483 98 L N 0.061 121.109 121.223 -0.291 0.000 2.209 98 L HA 0.144 4.484 4.340 0.000 0.000 0.207 98 L C 2.686 179.409 176.870 -0.246 0.000 1.094 98 L CA 1.492 56.177 54.840 -0.259 0.000 0.790 98 L CB -0.794 41.139 42.059 -0.210 0.000 0.932 98 L HN 0.530 nan 8.230 nan 0.000 0.447 99 G N -1.244 107.394 108.800 -0.270 0.000 2.744 99 G HA2 0.244 4.204 3.960 0.000 0.000 0.211 99 G HA3 0.244 4.204 3.960 0.000 0.000 0.211 99 G C 1.238 175.992 174.900 -0.244 0.000 1.146 99 G CA 0.801 45.805 45.100 -0.160 0.000 0.787 99 G HN 0.402 nan 8.290 nan 0.000 0.534 100 A N -0.608 121.903 122.820 -0.515 0.000 1.935 100 A HA 0.379 4.699 4.320 0.000 0.000 0.202 100 A C 1.762 179.093 177.584 -0.423 0.000 1.772 100 A CA 0.526 52.298 52.037 -0.442 0.000 1.013 100 A CB -0.559 18.047 19.000 -0.656 0.000 1.077 100 A HN 0.101 nan 8.150 nan 0.000 0.565 101 Y N 1.008 120.931 120.300 -0.628 0.000 2.070 101 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 101 Y C 2.651 178.322 175.900 -0.380 0.000 1.148 101 Y CA 2.190 60.035 58.100 -0.426 0.000 1.125 101 Y CB -0.731 37.472 38.460 -0.429 0.000 0.975 101 Y HN 0.417 nan 8.280 nan 0.000 0.492 102 C N 1.334 120.420 119.300 -0.357 0.000 2.413 102 C HA -0.159 4.301 4.460 0.000 0.000 0.277 102 C C 0.146 174.895 174.990 -0.403 0.000 1.228 102 C CA 1.531 60.253 59.018 -0.494 0.000 1.731 102 C CB -1.973 25.342 27.740 -0.707 0.000 2.042 102 C HN 0.528 nan 8.230 nan 0.000 0.468 103 P HA -0.161 nan 4.420 nan 0.000 0.219 103 P C 1.152 178.036 177.300 -0.694 0.000 1.146 103 P CA 1.503 64.232 63.100 -0.619 0.000 0.808 103 P CB -0.528 30.605 31.700 -0.945 0.000 0.779 104 N N 0.052 118.366 118.700 -0.643 0.000 2.244 104 N HA -0.103 4.637 4.740 0.000 0.000 0.183 104 N C 1.598 177.068 175.510 -0.068 0.000 1.016 104 N CA 0.810 53.716 53.050 -0.240 0.000 0.866 104 N CB -0.107 38.303 38.487 -0.127 0.000 0.980 104 N HN -0.031 nan 8.380 nan 0.000 0.430 105 I N 1.323 121.804 120.570 -0.147 0.000 2.353 105 I HA -0.155 4.016 4.170 0.000 0.000 0.248 105 I C 2.168 178.418 176.117 0.222 0.000 1.119 105 I CA 0.676 61.993 61.300 0.029 0.000 1.417 105 I CB -0.803 37.235 38.000 0.064 0.000 1.078 105 I HN 0.192 nan 8.210 nan 0.000 0.421 106 L N -1.099 120.217 121.223 0.155 0.000 2.270 106 L HA -0.134 4.206 4.340 0.000 0.000 0.210 106 L C 2.462 179.505 176.870 0.288 0.000 1.104 106 L CA 0.507 55.472 54.840 0.208 0.000 0.804 106 L CB -0.556 41.556 42.059 0.087 0.000 0.937 106 L HN 0.049 nan 8.230 nan 0.000 0.450 107 F N 1.966 121.976 119.950 0.101 0.000 2.095 107 F HA -0.131 4.396 4.527 0.000 0.000 0.298 107 F C -0.411 175.463 175.800 0.125 0.000 1.104 107 F CA 1.459 59.552 58.000 0.155 0.000 1.232 107 F CB -1.452 37.713 39.000 0.276 0.000 0.987 107 F HN 0.031 nan 8.300 nan 0.000 0.475 108 P HA -0.222 nan 4.420 nan 0.000 0.216 108 P C 1.226 178.370 177.300 -0.260 0.000 1.153 108 P CA 2.007 64.997 63.100 -0.184 0.000 0.858 108 P CB -0.317 31.255 31.700 -0.213 0.000 0.789 109 Y N -0.747 119.508 120.300 -0.076 0.000 2.263 109 Y HA -0.021 4.529 4.550 0.000 0.000 0.292 109 Y C 2.571 178.409 175.900 -0.103 0.000 1.130 109 Y CA 1.023 59.080 58.100 -0.072 0.000 1.179 109 Y CB -1.349 37.086 38.460 -0.041 0.000 0.998 109 Y HN -0.102 nan 8.280 nan 0.000 0.532 110 A N 0.424 123.258 122.820 0.023 0.000 1.930 110 A HA -0.182 4.138 4.320 0.000 0.000 0.217 110 A C 2.295 179.779 177.584 -0.166 0.000 1.175 110 A CA 1.507 53.516 52.037 -0.046 0.000 0.627 110 A CB -0.686 18.314 19.000 -0.001 0.000 0.815 110 A HN 0.418 nan 8.150 nan 0.000 0.443 111 R N -0.242 120.038 120.500 -0.367 0.000 2.094 111 R HA -0.213 4.127 4.340 0.000 0.000 0.239 111 R C 2.220 178.420 176.300 -0.166 0.000 1.137 111 R CA 1.930 57.823 56.100 -0.345 0.000 0.943 111 R CB -0.314 29.727 30.300 -0.431 0.000 0.850 111 R HN 0.559 nan 8.270 nan 0.000 0.433 112 E N 0.567 120.683 120.200 -0.140 0.000 2.077 112 E HA -0.207 4.143 4.350 0.000 0.000 0.193 112 E C 1.972 178.535 176.600 -0.061 0.000 0.989 112 E CA 1.409 57.753 56.400 -0.092 0.000 0.800 112 E CB -0.490 29.154 29.700 -0.092 0.000 0.746 112 E HN 0.484 nan 8.360 nan 0.000 0.452 113 C N 0.338 119.615 119.300 -0.040 0.000 2.429 113 C HA -0.080 4.380 4.460 0.000 0.000 0.277 113 C C 2.812 177.782 174.990 -0.034 0.000 1.262 113 C CA 0.650 59.655 59.018 -0.023 0.000 1.733 113 C CB -1.163 26.581 27.740 0.006 0.000 2.010 113 C HN 0.469 nan 8.230 nan 0.000 0.483 114 I N 0.500 121.053 120.570 -0.028 0.000 2.202 114 I HA -0.157 4.013 4.170 0.000 0.000 0.242 114 I C 2.684 178.777 176.117 -0.039 0.000 1.091 114 I CA 1.987 63.285 61.300 -0.004 0.000 1.368 114 I CB -0.735 37.284 38.000 0.032 0.000 1.058 114 I HN 0.332 nan 8.210 nan 0.000 0.410 115 T N -0.212 114.313 114.554 -0.048 0.000 2.665 115 T HA -0.260 4.090 4.350 0.000 0.000 0.268 115 T C 2.098 176.739 174.700 -0.098 0.000 1.035 115 T CA 2.040 64.106 62.100 -0.056 0.000 1.151 115 T CB -0.390 68.447 68.868 -0.053 0.000 0.862 115 T HN 0.365 nan 8.240 nan 0.000 0.438 116 S N 0.549 116.189 115.700 -0.101 0.000 2.359 116 S HA -0.131 4.339 4.470 0.000 0.000 0.224 116 S C 2.148 176.625 174.600 -0.206 0.000 1.035 116 S CA 1.481 59.606 58.200 -0.126 0.000 1.018 116 S CB -0.417 62.726 63.200 -0.094 0.000 0.876 116 S HN 0.422 nan 8.310 nan 0.000 0.448 117 M N 0.445 119.902 119.600 -0.237 0.000 2.067 117 M HA -0.073 4.407 4.480 0.000 0.000 0.260 117 M C 2.197 178.065 176.300 -0.720 0.000 1.069 117 M CA 1.541 56.565 55.300 -0.460 0.000 1.117 117 M CB -0.556 31.860 32.600 -0.306 0.000 1.334 117 M HN 0.212 nan 8.290 nan 0.000 0.407 118 V N -0.441 119.205 119.914 -0.445 0.000 2.332 118 V HA -0.291 3.829 4.120 0.000 0.000 0.248 118 V C 2.520 178.456 176.094 -0.264 0.000 1.055 118 V CA 2.222 64.274 62.300 -0.413 0.000 1.038 118 V CB -0.843 30.821 31.823 -0.266 0.000 0.651 118 V HN 0.601 nan 8.190 nan 0.000 0.450 119 S N -0.348 115.222 115.700 -0.218 0.000 2.383 119 S HA -0.214 4.256 4.470 0.000 0.000 0.227 119 S C 2.151 176.627 174.600 -0.206 0.000 1.026 119 S CA 1.536 59.633 58.200 -0.171 0.000 0.981 119 S CB -0.262 62.856 63.200 -0.137 0.000 0.818 119 S HN 0.583 nan 8.310 nan 0.000 0.472 120 R N 0.114 120.452 120.500 -0.270 0.000 2.096 120 R HA 0.013 4.353 4.340 0.000 0.000 0.235 120 R C 2.595 178.756 176.300 -0.231 0.000 1.127 120 R CA 1.180 57.129 56.100 -0.253 0.000 0.968 120 R CB -0.849 29.279 30.300 -0.287 0.000 0.861 120 R HN 0.542 nan 8.270 nan 0.000 0.440 121 G N -0.795 107.821 108.800 -0.306 0.000 2.509 121 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 121 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 121 G C 0.516 175.391 174.900 -0.040 0.000 1.124 121 G CA 1.120 46.269 45.100 0.081 0.000 0.776 121 G HN 0.331 nan 8.290 nan 0.000 0.547 122 T N -1.450 112.984 114.554 -0.199 0.000 4.576 122 T HA -0.186 4.164 4.350 0.000 0.000 0.316 122 T C -0.055 174.322 174.700 -0.539 0.000 0.916 122 T CA 0.298 62.166 62.100 -0.385 0.000 2.105 122 T CB -1.912 66.650 68.868 -0.511 0.000 1.902 122 T HN 0.234 nan 8.240 nan 0.000 0.973 123 F N 0.729 120.585 119.950 -0.158 0.000 2.450 123 F HA 0.595 5.122 4.527 0.000 0.000 0.328 123 F C -1.585 174.037 175.800 -0.297 0.000 1.068 123 F CA -2.351 55.513 58.000 -0.227 0.000 1.007 123 F CB 0.514 39.446 39.000 -0.114 0.000 1.251 123 F HN -0.045 nan 8.300 nan 0.000 0.492 124 P HA -0.041 nan 4.420 nan 0.000 0.268 124 P C -1.051 176.241 177.300 -0.013 0.000 1.208 124 P CA -0.240 62.741 63.100 -0.199 0.000 0.777 124 P CB 0.371 31.841 31.700 -0.384 0.000 0.875 125 Q N 1.440 121.240 119.800 -0.000 0.000 2.315 125 Q HA 0.161 4.501 4.340 0.000 0.000 0.289 125 Q C -1.150 174.913 176.000 0.105 0.000 1.044 125 Q CA 0.131 55.953 55.803 0.032 0.000 0.920 125 Q CB 0.091 28.836 28.738 0.012 0.000 1.214 125 Q HN 0.235 nan 8.270 nan 0.000 0.392 126 L N 4.976 126.261 121.223 0.102 0.000 2.404 126 L HA 0.498 4.839 4.340 0.000 0.000 0.272 126 L C -1.874 175.046 176.870 0.084 0.000 0.980 126 L CA -0.303 54.624 54.840 0.146 0.000 0.836 126 L CB 1.785 43.981 42.059 0.229 0.000 1.238 126 L HN 0.654 nan 8.230 nan 0.000 0.408 127 N N 6.347 125.093 118.700 0.077 0.000 2.524 127 N HA 0.392 5.132 4.740 0.000 0.000 0.261 127 N C -0.795 174.751 175.510 0.061 0.000 0.998 127 N CA -0.442 52.632 53.050 0.040 0.000 0.915 127 N CB 2.061 40.565 38.487 0.028 0.000 1.187 127 N HN 0.599 nan 8.380 nan 0.000 0.507 128 L N 1.257 122.512 121.223 0.052 0.000 2.543 128 L HA 0.091 4.431 4.340 0.000 0.000 0.285 128 L C 1.270 178.239 176.870 0.165 0.000 1.236 128 L CA -0.054 54.859 54.840 0.122 0.000 0.871 128 L CB 0.128 42.275 42.059 0.146 0.000 1.121 128 L HN 0.407 nan 8.230 nan 0.000 0.501 129 A N 5.006 127.931 122.820 0.175 0.000 2.386 129 A HA 0.488 4.808 4.320 0.000 0.000 0.248 129 A C -2.114 175.605 177.584 0.224 0.000 1.082 129 A CA -1.128 50.996 52.037 0.145 0.000 0.789 129 A CB -0.297 18.750 19.000 0.079 0.000 1.025 129 A HN 0.506 nan 8.150 nan 0.000 0.490 130 P HA 0.299 nan 4.420 nan 0.000 0.270 130 P C -0.917 176.329 177.300 -0.090 0.000 1.223 130 P CA -0.090 63.102 63.100 0.153 0.000 0.785 130 P CB 0.541 32.295 31.700 0.090 0.000 0.923 131 V N 2.147 121.846 119.914 -0.358 0.000 2.604 131 V HA 0.285 4.405 4.120 0.000 0.000 0.305 131 V C 0.169 175.916 176.094 -0.580 0.000 1.043 131 V CA -0.640 61.268 62.300 -0.653 0.000 0.888 131 V CB 1.752 32.791 31.823 -1.307 0.000 0.995 131 V HN 0.474 nan 8.190 nan 0.000 0.429 132 N N 3.193 121.644 118.700 -0.416 0.000 2.663 132 N HA 0.233 4.973 4.740 0.000 0.000 0.250 132 N C 0.582 175.936 175.510 -0.260 0.000 1.129 132 N CA -0.015 52.898 53.050 -0.229 0.000 0.995 132 N CB 0.042 38.460 38.487 -0.116 0.000 1.324 132 N HN 0.579 nan 8.380 nan 0.000 0.512 133 F N 0.591 120.502 119.950 -0.066 0.000 2.234 133 F HA -0.087 4.440 4.527 0.000 0.000 0.299 133 F C 1.851 177.681 175.800 0.050 0.000 1.087 133 F CA 0.631 58.605 58.000 -0.043 0.000 1.340 133 F CB 0.301 39.242 39.000 -0.099 0.000 1.031 133 F HN 0.340 nan 8.300 nan 0.000 0.500 134 D N 0.147 120.678 120.400 0.218 0.000 2.218 134 D HA -0.131 4.509 4.640 0.000 0.000 0.204 134 D C 2.260 178.699 176.300 0.231 0.000 0.976 134 D CA 1.258 55.414 54.000 0.261 0.000 0.853 134 D CB -0.261 40.670 40.800 0.218 0.000 0.939 134 D HN 0.297 nan 8.370 nan 0.000 0.481 135 A N 0.459 123.354 122.820 0.125 0.000 1.898 135 A HA -0.002 4.318 4.320 0.000 0.000 0.214 135 A C 2.338 179.978 177.584 0.093 0.000 1.183 135 A CA 0.410 52.496 52.037 0.082 0.000 0.622 135 A CB -0.532 18.477 19.000 0.014 0.000 0.824 135 A HN 0.154 nan 8.150 nan 0.000 0.444 136 L N -1.903 119.373 121.223 0.088 0.000 2.141 136 L HA -0.106 4.234 4.340 0.000 0.000 0.209 136 L C 2.410 179.400 176.870 0.199 0.000 1.094 136 L CA 1.149 56.048 54.840 0.098 0.000 0.763 136 L CB -0.452 41.641 42.059 0.056 0.000 0.908 136 L HN 0.497 nan 8.230 nan 0.000 0.437 137 F N 0.261 120.292 119.950 0.136 0.000 2.146 137 F HA -0.219 4.308 4.527 0.000 0.000 0.298 137 F C 2.513 178.430 175.800 0.196 0.000 1.096 137 F CA 1.387 59.502 58.000 0.192 0.000 1.275 137 F CB -0.038 39.077 39.000 0.191 0.000 1.008 137 F HN -0.049 nan 8.300 nan 0.000 0.480 138 M N 0.497 120.197 119.600 0.167 0.000 2.117 138 M HA -0.225 4.255 4.480 0.000 0.000 0.262 138 M C 1.912 178.177 176.300 -0.059 0.000 1.065 138 M CA 1.309 56.625 55.300 0.026 0.000 1.114 138 M CB -1.568 31.085 32.600 0.088 0.000 1.361 138 M HN 0.215 nan 8.290 nan 0.000 0.408 139 N N -0.287 118.412 118.700 -0.002 0.000 2.149 139 N HA -0.213 4.527 4.740 0.000 0.000 0.188 139 N C 1.744 177.231 175.510 -0.039 0.000 1.019 139 N CA 1.413 54.455 53.050 -0.014 0.000 0.857 139 N CB -0.540 37.958 38.487 0.018 0.000 0.997 139 N HN 0.477 nan 8.380 nan 0.000 0.426 140 Y N 1.578 121.789 120.300 -0.147 0.000 2.153 140 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 140 Y C 2.320 178.074 175.900 -0.243 0.000 1.127 140 Y CA 0.688 58.680 58.100 -0.179 0.000 1.131 140 Y CB -0.804 37.535 38.460 -0.200 0.000 0.995 140 Y HN -0.090 nan 8.280 nan 0.000 0.505 141 L N 0.427 121.215 121.223 -0.725 0.000 2.197 141 L HA -0.127 4.213 4.340 0.000 0.000 0.215 141 L C 0.489 177.077 176.870 -0.470 0.000 1.095 141 L CA 2.054 56.449 54.840 -0.741 0.000 0.764 141 L CB -0.463 41.266 42.059 -0.549 0.000 0.897 141 L HN 0.621 nan 8.230 nan 0.000 0.436 142 Q N 0.000 119.604 119.800 -0.327 0.000 2.315 142 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 142 Q CA 0.000 55.677 55.803 -0.210 0.000 1.022 142 Q CB 0.000 28.651 28.738 -0.144 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481