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 1q95_1_J DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 T N -0.271 114.207 114.554 -0.126 0.000 2.856 2 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 2 T C -0.222 174.393 174.700 -0.141 0.000 1.008 2 T CA -0.498 61.512 62.100 -0.149 0.000 0.997 2 T CB 1.374 70.217 68.868 -0.043 0.000 0.992 2 T HN 0.114 nan 8.240 nan 0.000 0.454 3 H N 2.631 121.710 119.070 0.016 0.000 3.513 3 H HA 0.071 4.627 4.556 -0.000 0.000 0.253 3 H C 0.510 175.847 175.328 0.015 0.000 1.514 3 H CA -0.240 55.816 56.048 0.013 0.000 1.565 3 H CB -0.482 29.288 29.762 0.012 0.000 1.776 3 H HN 0.664 nan 8.280 nan 0.000 0.562 4 D N 1.867 122.324 120.400 0.096 0.000 2.341 4 D HA -0.131 4.509 4.640 -0.000 0.000 0.235 4 D C 0.761 177.101 176.300 0.066 0.000 1.265 4 D CA 0.057 54.094 54.000 0.062 0.000 0.888 4 D CB 0.666 41.490 40.800 0.039 0.000 1.192 4 D HN 0.538 nan 8.370 nan 0.000 0.462 5 N N 1.697 120.424 118.700 0.046 0.000 3.040 5 N HA 0.123 4.863 4.740 -0.000 0.000 0.305 5 N C -0.245 175.281 175.510 0.027 0.000 1.611 5 N CA -0.536 52.537 53.050 0.038 0.000 1.049 5 N CB 1.024 39.535 38.487 0.038 0.000 1.342 5 N HN 0.528 nan 8.380 nan 0.000 0.497 6 K N -0.545 119.871 120.400 0.026 0.000 3.547 6 K HA -0.162 4.158 4.320 -0.000 0.000 0.309 6 K C -0.477 176.132 176.600 0.015 0.000 1.324 6 K CA 0.671 56.970 56.287 0.019 0.000 0.988 6 K CB -1.758 30.752 32.500 0.016 0.000 1.261 6 K HN 0.572 nan 8.250 nan 0.000 0.444 7 L N 0.028 121.260 121.223 0.015 0.000 2.444 7 L HA 0.077 4.417 4.340 -0.000 0.000 0.251 7 L C 0.917 177.792 176.870 0.009 0.000 1.247 7 L CA 0.635 55.480 54.840 0.009 0.000 0.825 7 L CB 0.068 42.129 42.059 0.002 0.000 1.129 7 L HN 0.252 nan 8.230 nan 0.000 0.527 8 Q N 0.524 120.327 119.800 0.005 0.000 3.394 8 Q HA 0.434 4.774 4.340 -0.000 0.000 0.285 8 Q C -1.736 174.267 176.000 0.005 0.000 0.866 8 Q CA -0.128 55.679 55.803 0.007 0.000 0.844 8 Q CB 1.227 29.969 28.738 0.006 0.000 1.472 8 Q HN 0.405 nan 8.270 nan 0.000 0.401 9 V N 0.343 120.259 119.914 0.005 0.000 3.114 9 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 9 V C -0.442 175.657 176.094 0.009 0.000 1.168 9 V CA -0.869 61.433 62.300 0.003 0.000 1.015 9 V CB 2.530 34.350 31.823 -0.004 0.000 1.050 9 V HN 0.450 nan 8.190 nan 0.000 0.433 10 E N 1.087 121.295 120.200 0.013 0.000 2.243 10 E HA 0.757 5.107 4.350 -0.000 0.000 0.260 10 E C -0.471 176.151 176.600 0.037 0.000 0.985 10 E CA -0.895 55.520 56.400 0.026 0.000 0.858 10 E CB 1.798 31.516 29.700 0.030 0.000 1.210 10 E HN 0.842 nan 8.360 nan 0.000 0.411 11 A N 1.589 124.451 122.820 0.069 0.000 2.409 11 A HA 0.330 4.650 4.320 -0.000 0.000 0.262 11 A C -0.321 177.339 177.584 0.126 0.000 1.113 11 A CA -0.136 51.971 52.037 0.118 0.000 0.790 11 A CB -0.020 19.095 19.000 0.192 0.000 1.046 11 A HN 0.598 nan 8.150 nan 0.000 0.496 12 I N 1.580 122.164 120.570 0.022 0.000 2.607 12 I HA 0.443 4.613 4.170 -0.000 0.000 0.305 12 I C 0.052 175.932 176.117 -0.395 0.000 0.995 12 I CA -0.844 60.395 61.300 -0.103 0.000 1.148 12 I CB 1.476 39.413 38.000 -0.106 0.000 1.323 12 I HN 0.676 nan 8.210 nan 0.000 0.461 13 K N 7.337 127.404 120.400 -0.554 0.000 2.316 13 K HA 0.394 4.714 4.320 -0.000 0.000 0.267 13 K C -0.669 175.704 176.600 -0.378 0.000 1.025 13 K CA -0.492 55.266 56.287 -0.882 0.000 0.896 13 K CB 0.670 32.653 32.500 -0.862 0.000 1.124 13 K HN 0.723 nan 8.250 nan 0.000 0.451 14 R N 1.963 122.304 120.500 -0.264 0.000 1.238 14 R HA -0.193 4.147 4.340 -0.000 0.000 0.414 14 R C -0.571 175.614 176.300 -0.191 0.000 1.344 14 R CA 1.021 57.072 56.100 -0.082 0.000 1.242 14 R CB -0.904 29.402 30.300 0.011 0.000 3.546 14 R HN 1.103 nan 8.270 nan 0.000 0.491 15 G N 0.920 109.567 108.800 -0.255 0.000 2.352 15 G HA2 0.259 4.219 3.960 -0.000 0.000 0.283 15 G HA3 0.259 4.219 3.960 -0.000 0.000 0.283 15 G C -1.157 173.545 174.900 -0.330 0.000 1.308 15 G CA -0.103 44.677 45.100 -0.534 0.000 0.892 15 G HN 0.702 nan 8.290 nan 0.000 0.504 16 T N -1.228 113.158 114.554 -0.280 0.000 2.856 16 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 16 T C -1.070 173.581 174.700 -0.081 0.000 1.008 16 T CA -0.404 61.627 62.100 -0.116 0.000 0.997 16 T CB 1.565 70.373 68.868 -0.100 0.000 0.992 16 T HN 1.167 nan 8.240 nan 0.000 0.454 17 V N 6.417 126.308 119.914 -0.037 0.000 2.443 17 V HA 0.484 4.604 4.120 -0.000 0.000 0.293 17 V C -0.220 175.863 176.094 -0.019 0.000 1.021 17 V CA -0.784 61.496 62.300 -0.033 0.000 0.848 17 V CB 1.390 33.198 31.823 -0.025 0.000 0.998 17 V HN 0.840 nan 8.190 nan 0.000 0.424 18 I N 4.459 125.015 120.570 -0.023 0.000 2.304 18 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 18 I C -0.280 175.823 176.117 -0.023 0.000 1.018 18 I CA 0.091 61.385 61.300 -0.010 0.000 1.260 18 I CB 1.239 39.235 38.000 -0.007 0.000 1.390 18 I HN 0.535 nan 8.210 nan 0.000 0.475 19 D N 3.835 124.223 120.400 -0.020 0.000 2.414 19 D HA 0.352 4.992 4.640 -0.000 0.000 0.241 19 D C -0.192 176.077 176.300 -0.052 0.000 1.008 19 D CA -0.482 53.444 54.000 -0.123 0.000 1.001 19 D CB 0.882 41.544 40.800 -0.230 0.000 1.277 19 D HN 0.573 nan 8.370 nan 0.000 0.538 20 H N -0.615 118.469 119.070 0.024 0.000 2.826 20 H HA -0.157 4.399 4.556 -0.000 0.000 0.306 20 H C -0.262 175.086 175.328 0.034 0.000 1.235 20 H CA 0.384 56.448 56.048 0.027 0.000 1.150 20 H CB -1.599 28.177 29.762 0.024 0.000 1.409 20 H HN 0.242 nan 8.280 nan 0.000 0.420 21 I N 1.236 121.854 120.570 0.081 0.000 2.441 21 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 21 I C -1.821 174.347 176.117 0.084 0.000 1.049 21 I CA -1.925 59.424 61.300 0.083 0.000 1.381 21 I CB 0.920 38.955 38.000 0.060 0.000 1.409 21 I HN -0.095 nan 8.210 nan 0.000 0.523 22 P HA 0.004 nan 4.420 nan 0.000 0.265 22 P C -0.444 176.903 177.300 0.078 0.000 1.193 22 P CA -0.103 63.048 63.100 0.086 0.000 0.765 22 P CB 0.542 32.298 31.700 0.094 0.000 0.823 23 A N 3.293 126.152 122.820 0.066 0.000 2.520 23 A HA 0.100 4.420 4.320 -0.000 0.000 0.235 23 A C 1.050 178.674 177.584 0.066 0.000 1.065 23 A CA 0.560 52.632 52.037 0.058 0.000 0.764 23 A CB -0.556 18.471 19.000 0.045 0.000 1.002 23 A HN 0.546 nan 8.150 nan 0.000 0.502 24 Q N -0.655 119.186 119.800 0.068 0.000 2.342 24 Q HA -0.169 4.170 4.340 -0.000 0.000 0.196 24 Q C 0.527 176.592 176.000 0.109 0.000 0.629 24 Q CA 1.801 57.651 55.803 0.079 0.000 1.365 24 Q CB -1.367 27.409 28.738 0.063 0.000 1.406 24 Q HN 0.722 nan 8.270 nan 0.000 0.840 25 I N -2.195 118.439 120.570 0.106 0.000 3.790 25 I HA 0.186 4.356 4.170 -0.000 0.000 0.305 25 I C 2.091 178.256 176.117 0.080 0.000 1.253 25 I CA 1.237 62.600 61.300 0.105 0.000 1.355 25 I CB -1.013 37.063 38.000 0.127 0.000 1.137 25 I HN 0.256 nan 8.210 nan 0.000 0.435 26 G N 1.096 109.950 108.800 0.090 0.000 2.476 26 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 26 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 26 G C 1.678 176.621 174.900 0.073 0.000 1.164 26 G CA 0.640 45.784 45.100 0.074 0.000 0.768 26 G HN 0.349 nan 8.290 nan 0.000 0.560 27 F N 1.223 121.163 119.950 -0.017 0.000 2.293 27 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 27 F C 2.501 178.265 175.800 -0.060 0.000 1.086 27 F CA 1.712 59.694 58.000 -0.031 0.000 1.375 27 F CB 0.065 39.050 39.000 -0.026 0.000 1.045 27 F HN 0.127 nan 8.300 nan 0.000 0.516 28 K N 0.525 120.879 120.400 -0.076 0.000 2.025 28 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 28 K C 2.047 178.423 176.600 -0.372 0.000 1.049 28 K CA 1.557 57.709 56.287 -0.224 0.000 0.933 28 K CB -0.254 32.176 32.500 -0.116 0.000 0.714 28 K HN 0.360 nan 8.250 nan 0.000 0.438 29 L N 1.070 122.148 121.223 -0.241 0.000 2.083 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 29 L C 2.367 179.166 176.870 -0.118 0.000 1.083 29 L CA 0.954 55.715 54.840 -0.130 0.000 0.752 29 L CB -0.451 41.645 42.059 0.061 0.000 0.899 29 L HN 0.235 nan 8.230 nan 0.000 0.433 30 L N -0.943 120.161 121.223 -0.198 0.000 2.046 30 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 30 L C 2.713 179.402 176.870 -0.301 0.000 1.077 30 L CA 1.135 55.848 54.840 -0.211 0.000 0.747 30 L CB -0.510 41.397 42.059 -0.253 0.000 0.896 30 L HN 0.219 nan 8.230 nan 0.000 0.432 31 S N 0.159 115.568 115.700 -0.486 0.000 2.335 31 S HA -0.128 4.342 4.470 -0.000 0.000 0.216 31 S C 1.979 176.351 174.600 -0.380 0.000 1.032 31 S CA 1.045 58.980 58.200 -0.442 0.000 1.000 31 S CB -0.474 62.420 63.200 -0.510 0.000 0.928 31 S HN 0.240 nan 8.310 nan 0.000 0.434 32 L N 0.004 120.907 121.223 -0.532 0.000 2.021 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 32 L C 1.654 178.073 176.870 -0.751 0.000 1.074 32 L CA 1.543 55.933 54.840 -0.751 0.000 0.760 32 L CB -0.491 40.811 42.059 -1.262 0.000 0.889 32 L HN 0.296 nan 8.230 nan 0.000 0.433 33 F N -0.712 119.156 119.950 -0.137 0.000 2.660 33 F HA 0.137 4.664 4.527 -0.000 0.000 0.302 33 F C 1.009 176.761 175.800 -0.080 0.000 1.103 33 F CA -0.543 57.404 58.000 -0.089 0.000 1.340 33 F CB -0.496 38.456 39.000 -0.080 0.000 1.048 33 F HN -0.078 nan 8.300 nan 0.000 0.551 34 K N 0.254 120.638 120.400 -0.027 0.000 2.975 34 K HA -0.243 4.077 4.320 -0.000 0.000 0.257 34 K C 0.909 177.508 176.600 -0.003 0.000 1.005 34 K CA 0.267 56.535 56.287 -0.031 0.000 0.738 34 K CB -1.975 30.516 32.500 -0.015 0.000 1.236 34 K HN 0.423 nan 8.250 nan 0.000 0.483 35 L N -0.103 121.126 121.223 0.010 0.000 2.349 35 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 35 L C 2.580 179.437 176.870 -0.021 0.000 1.130 35 L CA 1.976 56.818 54.840 0.005 0.000 0.791 35 L CB -0.747 41.318 42.059 0.011 0.000 0.918 35 L HN 0.521 nan 8.230 nan 0.000 0.444 36 T N -4.376 110.158 114.554 -0.033 0.000 3.060 36 T HA 0.006 4.356 4.350 -0.000 0.000 0.249 36 T C 0.978 175.664 174.700 -0.023 0.000 1.079 36 T CA -0.155 61.927 62.100 -0.029 0.000 1.013 36 T CB -0.092 68.757 68.868 -0.031 0.000 0.975 36 T HN 0.281 nan 8.240 nan 0.000 0.518 37 E N 2.141 122.328 120.200 -0.022 0.000 2.860 37 E HA 0.170 4.520 4.350 -0.000 0.000 0.318 37 E C -0.071 176.521 176.600 -0.013 0.000 1.481 37 E CA -0.146 56.244 56.400 -0.015 0.000 1.613 37 E CB -0.137 29.555 29.700 -0.013 0.000 1.279 37 E HN 0.382 nan 8.360 nan 0.000 0.489 38 T N -0.921 113.623 114.554 -0.016 0.000 2.864 38 T HA 0.163 4.513 4.350 -0.000 0.000 0.299 38 T C -0.323 174.366 174.700 -0.018 0.000 1.166 38 T CA -0.715 61.374 62.100 -0.018 0.000 1.007 38 T CB 1.655 70.507 68.868 -0.027 0.000 1.219 38 T HN -0.124 nan 8.240 nan 0.000 0.506 39 D N 0.891 121.280 120.400 -0.018 0.000 2.349 39 D HA 0.185 4.825 4.640 -0.000 0.000 0.214 39 D C 0.420 176.707 176.300 -0.022 0.000 1.063 39 D CA 0.292 54.283 54.000 -0.016 0.000 0.847 39 D CB 0.422 41.215 40.800 -0.012 0.000 0.933 39 D HN 0.345 nan 8.370 nan 0.000 0.513 40 Q N 0.553 120.335 119.800 -0.031 0.000 2.354 40 Q HA 0.173 4.513 4.340 -0.000 0.000 0.244 40 Q C 0.394 176.370 176.000 -0.040 0.000 0.969 40 Q CA -0.202 55.575 55.803 -0.042 0.000 0.885 40 Q CB 1.181 29.881 28.738 -0.063 0.000 1.241 40 Q HN 0.106 nan 8.270 nan 0.000 0.461 41 R N 1.662 122.136 120.500 -0.042 0.000 2.489 41 R HA 0.250 4.590 4.340 -0.000 0.000 0.287 41 R C -0.515 175.759 176.300 -0.044 0.000 1.053 41 R CA 0.232 56.311 56.100 -0.035 0.000 1.036 41 R CB 0.155 30.437 30.300 -0.030 0.000 0.966 41 R HN 0.505 nan 8.270 nan 0.000 0.432 42 I N 3.076 123.627 120.570 -0.032 0.000 2.545 42 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 42 I C -0.523 175.582 176.117 -0.020 0.000 1.040 42 I CA -0.750 60.530 61.300 -0.033 0.000 1.068 42 I CB 2.593 40.576 38.000 -0.028 0.000 1.251 42 I HN 0.590 nan 8.210 nan 0.000 0.424 43 T N 6.634 121.175 114.554 -0.021 0.000 2.807 43 T HA 0.689 5.039 4.350 -0.000 0.000 0.279 43 T C -0.399 174.296 174.700 -0.008 0.000 0.993 43 T CA -0.377 61.716 62.100 -0.011 0.000 0.970 43 T CB 1.435 70.296 68.868 -0.012 0.000 0.950 43 T HN 0.268 nan 8.240 nan 0.000 0.441 44 I N 1.678 122.249 120.570 0.002 0.000 2.582 44 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 44 I C 0.244 176.369 176.117 0.013 0.000 1.066 44 I CA -0.957 60.349 61.300 0.010 0.000 1.053 44 I CB 2.400 40.416 38.000 0.026 0.000 1.241 44 I HN 0.757 nan 8.210 nan 0.000 0.421 45 G N 6.575 115.381 108.800 0.010 0.000 2.609 45 G HA2 0.765 4.724 3.960 -0.000 0.000 0.308 45 G HA3 0.765 4.724 3.960 -0.000 0.000 0.308 45 G C -1.189 173.721 174.900 0.017 0.000 1.369 45 G CA -0.413 44.692 45.100 0.009 0.000 0.958 45 G HN 0.397 nan 8.290 nan 0.000 0.499 46 L N 1.832 123.067 121.223 0.020 0.000 2.362 46 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 46 L C -0.195 176.685 176.870 0.017 0.000 1.002 46 L CA -1.179 53.677 54.840 0.027 0.000 0.818 46 L CB 1.923 44.002 42.059 0.034 0.000 1.298 46 L HN 0.543 nan 8.230 nan 0.000 0.420 47 N N 2.016 120.727 118.700 0.020 0.000 2.727 47 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 47 N C -0.957 174.561 175.510 0.012 0.000 1.040 47 N CA 0.710 53.769 53.050 0.016 0.000 0.712 47 N CB -1.112 37.381 38.487 0.009 0.000 0.912 47 N HN 0.481 nan 8.380 nan 0.000 0.545 48 L N 0.121 121.351 121.223 0.012 0.000 2.379 48 L HA 0.443 4.783 4.340 -0.000 0.000 0.269 48 L C -1.685 175.193 176.870 0.013 0.000 1.084 48 L CA -1.791 53.054 54.840 0.008 0.000 0.802 48 L CB 0.733 42.791 42.059 -0.002 0.000 1.175 48 L HN -0.186 nan 8.230 nan 0.000 0.448 49 P HA -0.015 nan 4.420 nan 0.000 0.264 49 P C -0.908 176.409 177.300 0.028 0.000 1.193 49 P CA 0.231 63.343 63.100 0.021 0.000 0.763 49 P CB 0.750 32.462 31.700 0.019 0.000 0.810 50 S N 2.364 118.088 115.700 0.039 0.000 2.779 50 S HA 0.473 4.943 4.470 -0.000 0.000 0.293 50 S C 1.512 176.147 174.600 0.059 0.000 1.150 50 S CA -0.267 57.968 58.200 0.060 0.000 1.057 50 S CB 0.307 63.552 63.200 0.075 0.000 1.021 50 S HN 0.509 nan 8.310 nan 0.000 0.485 51 G N 3.147 111.985 108.800 0.063 0.000 2.553 51 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 51 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 51 G C 1.046 175.972 174.900 0.044 0.000 1.195 51 G CA 1.457 46.586 45.100 0.049 0.000 0.779 51 G HN 0.759 nan 8.290 nan 0.000 0.577 52 E N -0.386 119.845 120.200 0.051 0.000 2.076 52 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 52 E C 2.508 179.131 176.600 0.040 0.000 0.979 52 E CA 0.450 56.871 56.400 0.034 0.000 0.807 52 E CB -0.066 29.642 29.700 0.014 0.000 0.761 52 E HN 0.493 nan 8.360 nan 0.000 0.454 53 M N -0.886 118.750 119.600 0.061 0.000 2.556 53 M HA 0.200 4.680 4.480 -0.000 0.000 0.245 53 M C 1.535 177.864 176.300 0.048 0.000 1.128 53 M CA 0.734 56.069 55.300 0.058 0.000 1.069 53 M CB 1.031 33.680 32.600 0.082 0.000 1.469 53 M HN 0.382 nan 8.290 nan 0.000 0.494 54 G N 1.403 110.230 108.800 0.045 0.000 2.990 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 54 G C 0.440 175.362 174.900 0.036 0.000 1.304 54 G CA 0.090 45.211 45.100 0.035 0.000 0.816 54 G HN 0.426 nan 8.290 nan 0.000 0.528 55 R N 0.387 120.911 120.500 0.040 0.000 2.698 55 R HA 0.623 4.963 4.340 -0.000 0.000 0.275 55 R C -0.552 175.776 176.300 0.046 0.000 1.001 55 R CA -0.299 55.823 56.100 0.037 0.000 0.896 55 R CB 2.182 32.499 30.300 0.030 0.000 1.218 55 R HN 0.677 nan 8.270 nan 0.000 0.462 56 K N 0.208 120.631 120.400 0.038 0.000 2.578 56 K HA 0.461 4.781 4.320 -0.000 0.000 0.287 56 K C -1.578 175.035 176.600 0.022 0.000 1.010 56 K CA -1.039 55.272 56.287 0.040 0.000 0.889 56 K CB 1.695 34.222 32.500 0.045 0.000 1.514 56 K HN 0.183 nan 8.250 nan 0.000 0.424 57 D N 0.556 120.970 120.400 0.024 0.000 2.272 57 D HA 0.549 5.188 4.640 -0.000 0.000 0.247 57 D C -1.072 175.223 176.300 -0.009 0.000 0.990 57 D CA -0.459 53.552 54.000 0.018 0.000 0.931 57 D CB 1.894 42.719 40.800 0.041 0.000 1.195 57 D HN 0.525 nan 8.370 nan 0.000 0.477 58 L N 0.750 121.966 121.223 -0.012 0.000 2.455 58 L HA 0.588 4.928 4.340 -0.000 0.000 0.264 58 L C -1.663 175.197 176.870 -0.016 0.000 0.968 58 L CA -0.549 54.272 54.840 -0.032 0.000 0.827 58 L CB 1.591 43.619 42.059 -0.053 0.000 1.317 58 L HN 0.328 nan 8.230 nan 0.000 0.407 59 I N 4.172 124.730 120.570 -0.020 0.000 2.499 59 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 59 I C -0.933 175.165 176.117 -0.032 0.000 1.048 59 I CA -0.684 60.604 61.300 -0.019 0.000 1.062 59 I CB 2.072 40.065 38.000 -0.013 0.000 1.238 59 I HN 0.517 nan 8.210 nan 0.000 0.426 60 K N 7.477 127.855 120.400 -0.037 0.000 2.450 60 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 60 K C -1.130 175.430 176.600 -0.068 0.000 0.953 60 K CA -0.502 55.754 56.287 -0.052 0.000 0.844 60 K CB 2.374 34.847 32.500 -0.044 0.000 1.103 60 K HN 0.481 nan 8.250 nan 0.000 0.429 61 I N 2.008 122.521 120.570 -0.097 0.000 2.362 61 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 61 I C 0.089 176.101 176.117 -0.176 0.000 0.994 61 I CA -0.750 60.478 61.300 -0.119 0.000 1.158 61 I CB 1.616 39.544 38.000 -0.121 0.000 1.315 61 I HN 0.551 nan 8.210 nan 0.000 0.451 62 E N 6.049 126.156 120.200 -0.154 0.000 2.331 62 E HA 0.155 4.505 4.350 -0.000 0.000 0.272 62 E C -0.203 176.263 176.600 -0.223 0.000 1.036 62 E CA -0.322 55.969 56.400 -0.182 0.000 0.864 62 E CB 0.525 30.152 29.700 -0.122 0.000 1.035 62 E HN 0.550 nan 8.360 nan 0.000 0.408 63 N N 2.151 120.677 118.700 -0.290 0.000 2.725 63 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 63 N C -1.397 173.897 175.510 -0.360 0.000 1.031 63 N CA 1.374 54.252 53.050 -0.286 0.000 0.720 63 N CB -1.259 37.155 38.487 -0.122 0.000 0.930 63 N HN 0.380 nan 8.380 nan 0.000 0.543 64 T N 0.292 114.466 114.554 -0.634 0.000 2.993 64 T HA 0.600 4.950 4.350 -0.000 0.000 0.312 64 T C -0.839 173.427 174.700 -0.723 0.000 1.115 64 T CA -0.431 61.390 62.100 -0.465 0.000 1.027 64 T CB 1.112 69.833 68.868 -0.246 0.000 1.116 64 T HN 0.064 nan 8.240 nan 0.000 0.464 65 F N 2.444 122.375 119.950 -0.032 0.000 2.553 65 F HA 0.488 5.015 4.527 -0.000 0.000 0.335 65 F C -0.005 175.772 175.800 -0.038 0.000 1.148 65 F CA -1.101 56.879 58.000 -0.034 0.000 0.963 65 F CB 1.024 40.005 39.000 -0.031 0.000 1.217 65 F HN 0.277 nan 8.300 nan 0.000 0.441 66 L N 3.308 124.587 121.223 0.093 0.000 2.410 66 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 66 L C 0.889 177.782 176.870 0.038 0.000 1.152 66 L CA -0.320 54.534 54.840 0.024 0.000 0.855 66 L CB 0.670 42.709 42.059 -0.033 0.000 1.129 66 L HN 0.727 nan 8.230 nan 0.000 0.463 67 S N 1.331 117.039 115.700 0.013 0.000 2.608 67 S HA 0.032 4.502 4.470 -0.000 0.000 0.261 67 S C 0.936 175.528 174.600 -0.012 0.000 1.314 67 S CA -0.427 57.777 58.200 0.006 0.000 0.992 67 S CB 1.246 64.447 63.200 0.001 0.000 0.935 67 S HN 0.768 nan 8.310 nan 0.000 0.564 68 E N 0.363 120.556 120.200 -0.011 0.000 2.085 68 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 68 E C 0.937 177.523 176.600 -0.023 0.000 0.994 68 E CA 1.614 58.005 56.400 -0.016 0.000 0.801 68 E CB -0.198 29.495 29.700 -0.012 0.000 0.743 68 E HN 0.727 nan 8.360 nan 0.000 0.453 69 D N 0.108 120.495 120.400 -0.021 0.000 2.183 69 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 69 D C 1.932 178.203 176.300 -0.049 0.000 0.969 69 D CA 0.728 54.715 54.000 -0.022 0.000 0.842 69 D CB -0.051 40.745 40.800 -0.007 0.000 0.957 69 D HN 0.337 nan 8.370 nan 0.000 0.484 70 Q N 0.237 119.997 119.800 -0.068 0.000 2.046 70 Q HA -0.075 4.264 4.340 -0.000 0.000 0.200 70 Q C 2.375 178.259 176.000 -0.192 0.000 0.975 70 Q CA 0.764 56.484 55.803 -0.139 0.000 0.836 70 Q CB 0.111 28.778 28.738 -0.118 0.000 0.896 70 Q HN 0.115 nan 8.270 nan 0.000 0.428 71 V N 1.714 121.559 119.914 -0.116 0.000 2.490 71 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 71 V C 1.425 177.469 176.094 -0.083 0.000 1.061 71 V CA 1.714 63.954 62.300 -0.100 0.000 1.064 71 V CB -0.385 31.409 31.823 -0.048 0.000 0.670 71 V HN 0.341 nan 8.190 nan 0.000 0.461 72 D N -0.730 119.632 120.400 -0.063 0.000 2.224 72 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 72 D C 2.278 178.562 176.300 -0.026 0.000 0.965 72 D CA 0.582 54.562 54.000 -0.034 0.000 0.852 72 D CB -0.083 40.706 40.800 -0.018 0.000 0.947 72 D HN 0.407 nan 8.370 nan 0.000 0.494 73 Q N 0.360 120.119 119.800 -0.069 0.000 2.226 73 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 73 Q C 2.446 178.484 176.000 0.064 0.000 0.975 73 Q CA 0.463 56.256 55.803 -0.017 0.000 0.866 73 Q CB -0.115 28.512 28.738 -0.185 0.000 0.915 73 Q HN 0.426 nan 8.270 nan 0.000 0.440 74 L N -0.152 121.032 121.223 -0.067 0.000 2.291 74 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 74 L C 2.304 179.266 176.870 0.154 0.000 1.120 74 L CA 0.597 55.480 54.840 0.072 0.000 0.799 74 L CB -0.628 41.414 42.059 -0.030 0.000 0.925 74 L HN 0.064 nan 8.230 nan 0.000 0.446 75 A N 0.255 123.115 122.820 0.068 0.000 2.070 75 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 75 A C 2.281 179.848 177.584 -0.028 0.000 1.159 75 A CA 1.195 53.247 52.037 0.025 0.000 0.656 75 A CB -0.512 18.483 19.000 -0.007 0.000 0.800 75 A HN 0.391 nan 8.150 nan 0.000 0.453 76 L N -2.165 119.030 121.223 -0.048 0.000 2.141 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 76 L C 1.942 178.471 176.870 -0.569 0.000 1.094 76 L CA 1.272 55.874 54.840 -0.397 0.000 0.763 76 L CB -0.185 41.541 42.059 -0.554 0.000 0.908 76 L HN 0.635 nan 8.230 nan 0.000 0.437 77 Y N -2.042 118.257 120.300 -0.002 0.000 2.467 77 Y HA 0.413 4.963 4.550 -0.000 0.000 0.259 77 Y C 0.908 176.834 175.900 0.044 0.000 1.084 77 Y CA -0.108 58.014 58.100 0.038 0.000 1.275 77 Y CB 0.244 38.752 38.460 0.080 0.000 1.208 77 Y HN -0.067 nan 8.280 nan 0.000 0.511 78 A N 0.660 123.604 122.820 0.207 0.000 3.159 78 A HA 0.507 4.827 4.320 -0.000 0.000 0.330 78 A C -2.325 175.307 177.584 0.080 0.000 1.032 78 A CA -1.145 50.972 52.037 0.133 0.000 0.841 78 A CB 0.274 19.355 19.000 0.136 0.000 1.093 78 A HN -0.006 nan 8.150 nan 0.000 0.478 79 P HA -0.143 nan 4.420 nan 0.000 0.217 79 P C 1.078 178.392 177.300 0.023 0.000 1.150 79 P CA 1.180 64.291 63.100 0.017 0.000 0.832 79 P CB 0.333 32.031 31.700 -0.004 0.000 0.787 80 Q N -0.884 118.936 119.800 0.034 0.000 2.403 80 Q HA 0.239 4.578 4.340 -0.000 0.000 0.203 80 Q C 0.814 176.849 176.000 0.058 0.000 0.932 80 Q CA -0.103 55.717 55.803 0.028 0.000 0.945 80 Q CB -0.597 28.154 28.738 0.021 0.000 1.045 80 Q HN 0.144 nan 8.270 nan 0.000 0.511 81 A N 1.647 124.514 122.820 0.077 0.000 2.386 81 A HA 0.363 4.683 4.320 -0.000 0.000 0.246 81 A C 0.453 178.095 177.584 0.096 0.000 1.089 81 A CA 0.193 52.294 52.037 0.106 0.000 0.790 81 A CB 0.225 19.274 19.000 0.082 0.000 1.042 81 A HN 0.264 nan 8.150 nan 0.000 0.497 82 T N -1.587 113.045 114.554 0.130 0.000 2.861 82 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 82 T C -0.898 173.846 174.700 0.072 0.000 1.003 82 T CA -0.650 61.517 62.100 0.110 0.000 0.977 82 T CB 1.205 70.185 68.868 0.188 0.000 0.996 82 T HN 0.638 nan 8.240 nan 0.000 0.448 83 V N 3.836 123.778 119.914 0.047 0.000 2.350 83 V HA 0.431 4.551 4.120 -0.000 0.000 0.285 83 V C -0.107 176.009 176.094 0.037 0.000 1.014 83 V CA -0.839 61.480 62.300 0.031 0.000 0.831 83 V CB 0.880 32.712 31.823 0.016 0.000 1.000 83 V HN 0.955 nan 8.190 nan 0.000 0.433 84 N N 4.331 123.052 118.700 0.036 0.000 2.399 84 N HA 0.523 5.263 4.740 -0.000 0.000 0.295 84 N C -0.587 174.958 175.510 0.058 0.000 1.048 84 N CA -0.892 52.184 53.050 0.043 0.000 0.886 84 N CB 1.864 40.373 38.487 0.037 0.000 1.185 84 N HN 0.505 nan 8.380 nan 0.000 0.487 85 R N 2.082 122.634 120.500 0.087 0.000 2.312 85 R HA 0.444 4.784 4.340 -0.000 0.000 0.311 85 R C -0.506 175.873 176.300 0.133 0.000 1.004 85 R CA -0.551 55.650 56.100 0.168 0.000 0.902 85 R CB 1.094 31.508 30.300 0.190 0.000 1.073 85 R HN 0.389 nan 8.270 nan 0.000 0.457 86 I N 1.989 122.650 120.570 0.150 0.000 2.441 86 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 86 I C -0.335 175.843 176.117 0.101 0.000 0.994 86 I CA -0.453 60.891 61.300 0.072 0.000 1.144 86 I CB 1.722 39.713 38.000 -0.016 0.000 1.314 86 I HN 0.526 nan 8.210 nan 0.000 0.445 87 D N 6.026 126.455 120.400 0.049 0.000 2.890 87 D HA 0.225 4.865 4.640 -0.000 0.000 0.233 87 D C -0.415 175.891 176.300 0.011 0.000 1.306 87 D CA -0.152 53.871 54.000 0.039 0.000 0.929 87 D CB 1.323 42.151 40.800 0.046 0.000 1.512 87 D HN 0.524 nan 8.370 nan 0.000 0.568 88 N N 3.446 122.131 118.700 -0.026 0.000 2.758 88 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 88 N C -0.352 175.267 175.510 0.181 0.000 1.076 88 N CA 0.689 53.780 53.050 0.069 0.000 0.696 88 N CB -1.282 37.265 38.487 0.100 0.000 0.979 88 N HN 0.647 nan 8.380 nan 0.000 0.550 89 Y N -2.878 117.434 120.300 0.020 0.000 4.409 89 Y HA -0.295 4.255 4.550 -0.000 0.000 0.228 89 Y C 0.412 176.318 175.900 0.010 0.000 1.108 89 Y CA 1.299 59.406 58.100 0.011 0.000 1.955 89 Y CB -1.218 37.244 38.460 0.004 0.000 1.615 89 Y HN 0.249 nan 8.280 nan 0.000 0.665 90 E N -0.572 119.681 120.200 0.089 0.000 2.317 90 E HA 0.549 4.899 4.350 -0.000 0.000 0.270 90 E C -0.495 176.130 176.600 0.043 0.000 0.885 90 E CA -1.084 55.357 56.400 0.067 0.000 0.760 90 E CB 2.355 32.093 29.700 0.063 0.000 1.227 90 E HN -0.101 nan 8.360 nan 0.000 0.434 91 V N 2.944 122.881 119.914 0.038 0.000 2.397 91 V HA -0.018 4.102 4.120 -0.000 0.000 0.262 91 V C 1.504 177.617 176.094 0.031 0.000 1.047 91 V CA 0.147 62.467 62.300 0.035 0.000 1.003 91 V CB 0.324 32.167 31.823 0.032 0.000 1.037 91 V HN 0.613 nan 8.190 nan 0.000 0.480 92 V N 2.504 122.437 119.914 0.032 0.000 3.174 92 V HA 0.538 4.658 4.120 -0.000 0.000 0.254 92 V C 0.852 176.952 176.094 0.010 0.000 1.120 92 V CA 0.985 63.295 62.300 0.017 0.000 1.114 92 V CB -0.050 31.777 31.823 0.007 0.000 0.756 92 V HN 0.787 nan 8.190 nan 0.000 0.467 93 G N -0.227 108.586 108.800 0.021 0.000 2.746 93 G HA2 0.576 4.536 3.960 -0.000 0.000 0.297 93 G HA3 0.576 4.536 3.960 -0.000 0.000 0.297 93 G C -1.363 173.553 174.900 0.026 0.000 1.426 93 G CA -0.721 44.389 45.100 0.015 0.000 0.989 93 G HN 0.057 nan 8.290 nan 0.000 0.520 94 K N -0.202 120.211 120.400 0.021 0.000 2.306 94 K HA 0.879 5.199 4.320 -0.000 0.000 0.236 94 K C -0.447 176.165 176.600 0.019 0.000 1.013 94 K CA -0.685 55.617 56.287 0.025 0.000 0.857 94 K CB 2.001 34.515 32.500 0.024 0.000 1.214 94 K HN 1.147 nan 8.250 nan 0.000 0.449 95 S N 0.365 116.078 115.700 0.021 0.000 2.714 95 S HA 0.347 4.817 4.470 -0.000 0.000 0.297 95 S C -1.326 173.284 174.600 0.017 0.000 0.993 95 S CA -1.124 57.084 58.200 0.014 0.000 0.844 95 S CB 1.064 64.270 63.200 0.010 0.000 1.043 95 S HN 0.563 nan 8.310 nan 0.000 0.457 96 R N 1.124 121.630 120.500 0.010 0.000 2.637 96 R HA 0.646 4.986 4.340 -0.000 0.000 0.291 96 R C -2.968 173.335 176.300 0.004 0.000 0.963 96 R CA -2.156 53.951 56.100 0.012 0.000 0.901 96 R CB 1.334 31.638 30.300 0.008 0.000 1.160 96 R HN 0.413 nan 8.270 nan 0.000 0.457 97 P HA -0.038 nan 4.420 nan 0.000 0.266 97 P C -0.741 176.556 177.300 -0.005 0.000 1.195 97 P CA 0.225 63.324 63.100 -0.002 0.000 0.768 97 P CB 0.726 32.429 31.700 0.006 0.000 0.838 98 S N 2.556 118.251 115.700 -0.009 0.000 2.521 98 S HA 0.401 4.871 4.470 -0.000 0.000 0.295 98 S C -0.467 174.127 174.600 -0.012 0.000 1.098 98 S CA -0.860 57.334 58.200 -0.010 0.000 0.999 98 S CB 0.322 63.517 63.200 -0.008 0.000 1.034 98 S HN 0.279 nan 8.310 nan 0.000 0.483 99 L N 5.117 126.330 121.223 -0.016 0.000 2.601 99 L HA 0.168 4.508 4.340 -0.000 0.000 0.277 99 L C -1.876 174.991 176.870 -0.006 0.000 1.219 99 L CA -1.024 53.805 54.840 -0.019 0.000 0.915 99 L CB 0.037 42.080 42.059 -0.027 0.000 1.160 99 L HN 0.555 nan 8.230 nan 0.000 0.494 100 P HA 0.091 nan 4.420 nan 0.000 0.274 100 P C 0.211 177.523 177.300 0.021 0.000 1.246 100 P CA -0.434 62.676 63.100 0.017 0.000 0.795 100 P CB 0.786 32.507 31.700 0.036 0.000 1.006 101 E N -0.139 120.075 120.200 0.024 0.000 2.170 101 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 101 E C 0.212 176.837 176.600 0.042 0.000 0.981 101 E CA 0.765 57.179 56.400 0.024 0.000 0.830 101 E CB 0.287 29.996 29.700 0.016 0.000 0.775 101 E HN 0.311 nan 8.360 nan 0.000 0.470 102 R N -0.367 120.166 120.500 0.055 0.000 2.836 102 R HA 0.498 4.838 4.340 -0.000 0.000 0.269 102 R C -1.391 174.977 176.300 0.112 0.000 1.010 102 R CA -0.982 55.169 56.100 0.085 0.000 0.930 102 R CB 1.964 32.302 30.300 0.064 0.000 1.218 102 R HN -0.065 nan 8.270 nan 0.000 0.473 103 I N 1.262 121.935 120.570 0.171 0.000 2.517 103 I HA 0.318 4.488 4.170 -0.000 0.000 0.280 103 I C -1.613 174.657 176.117 0.254 0.000 1.061 103 I CA -0.481 60.940 61.300 0.202 0.000 1.091 103 I CB 1.096 39.215 38.000 0.197 0.000 1.205 103 I HN 0.484 nan 8.210 nan 0.000 0.459 104 D N 5.419 125.936 120.400 0.195 0.000 2.277 104 D HA 0.451 5.091 4.640 -0.000 0.000 0.250 104 D C 0.406 176.815 176.300 0.180 0.000 1.032 104 D CA 0.152 54.260 54.000 0.179 0.000 0.947 104 D CB 0.586 41.456 40.800 0.117 0.000 1.159 104 D HN 0.468 nan 8.370 nan 0.000 0.460 105 N N -0.315 118.484 118.700 0.164 0.000 2.681 105 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 105 N C 0.419 175.998 175.510 0.115 0.000 1.133 105 N CA 1.213 54.343 53.050 0.133 0.000 0.732 105 N CB -1.017 37.533 38.487 0.105 0.000 1.107 105 N HN 0.367 nan 8.380 nan 0.000 0.559 106 V N -4.996 114.994 119.914 0.127 0.000 3.432 106 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 106 V C 0.454 176.568 176.094 0.033 0.000 1.591 106 V CA -0.129 62.197 62.300 0.042 0.000 1.069 106 V CB 0.190 31.999 31.823 -0.022 0.000 0.892 106 V HN 0.074 nan 8.190 nan 0.000 0.436 107 L N 0.417 121.711 121.223 0.119 0.000 2.256 107 L HA 0.897 5.237 4.340 -0.000 0.000 0.261 107 L C -0.923 176.084 176.870 0.228 0.000 1.022 107 L CA -1.184 53.709 54.840 0.087 0.000 0.828 107 L CB 2.215 44.225 42.059 -0.083 0.000 1.374 107 L HN 0.019 nan 8.230 nan 0.000 0.436 108 V N 0.074 120.109 119.914 0.201 0.000 2.733 108 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 108 V C -0.555 175.759 176.094 0.367 0.000 1.084 108 V CA -0.801 61.677 62.300 0.297 0.000 0.905 108 V CB 1.840 33.772 31.823 0.181 0.000 1.010 108 V HN 0.933 nan 8.190 nan 0.000 0.424 109 C N 8.856 128.454 119.300 0.497 0.000 2.538 109 C HA 0.223 4.683 4.460 -0.000 0.000 0.408 109 C C -0.770 174.300 174.990 0.133 0.000 1.421 109 C CA -0.081 59.176 59.018 0.398 0.000 1.642 109 C CB 0.519 28.367 27.740 0.180 0.000 2.553 109 C HN 0.895 nan 8.230 nan 0.000 0.604 110 P HA -0.081 nan 4.420 nan 0.000 0.216 110 P C 0.048 177.285 177.300 -0.106 0.000 1.153 110 P CA 0.955 63.825 63.100 -0.383 0.000 0.844 110 P CB -0.168 30.943 31.700 -0.981 0.000 0.787 111 N N -0.013 118.679 118.700 -0.013 0.000 2.315 111 N HA -0.074 4.666 4.740 -0.000 0.000 0.270 111 N C 0.828 176.535 175.510 0.329 0.000 1.329 111 N CA 0.596 53.787 53.050 0.236 0.000 0.860 111 N CB 0.058 38.773 38.487 0.380 0.000 1.095 111 N HN -0.040 nan 8.380 nan 0.000 0.487 112 S N 2.126 117.973 115.700 0.245 0.000 2.561 112 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 112 S C 0.996 175.760 174.600 0.274 0.000 0.977 112 S CA 0.272 58.613 58.200 0.235 0.000 0.926 112 S CB -0.289 62.946 63.200 0.057 0.000 0.769 112 S HN 0.781 nan 8.310 nan 0.000 0.533 113 N N 0.141 118.960 118.700 0.199 0.000 2.321 113 N HA 0.159 4.899 4.740 -0.000 0.000 0.242 113 N C -0.917 174.637 175.510 0.072 0.000 1.141 113 N CA -0.303 52.824 53.050 0.128 0.000 0.864 113 N CB 0.447 38.988 38.487 0.090 0.000 1.100 113 N HN 0.389 nan 8.380 nan 0.000 0.510 114 C N 1.117 120.418 119.300 0.002 0.000 2.255 114 C HA 0.336 4.796 4.460 -0.000 0.000 0.326 114 C C 1.981 176.816 174.990 -0.258 0.000 1.258 114 C CA -0.753 58.180 59.018 -0.142 0.000 1.676 114 C CB -1.026 26.598 27.740 -0.193 0.000 2.314 114 C HN 0.420 nan 8.230 nan 0.000 0.509 115 I N 4.649 125.123 120.570 -0.159 0.000 2.161 115 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 115 I C 2.810 178.749 176.117 -0.297 0.000 1.048 115 I CA 2.708 63.896 61.300 -0.187 0.000 1.314 115 I CB -0.468 37.422 38.000 -0.184 0.000 1.014 115 I HN 0.932 nan 8.210 nan 0.000 0.418 116 S N -0.207 115.210 115.700 -0.472 0.000 2.422 116 S HA -0.381 4.089 4.470 -0.000 0.000 0.241 116 S C 2.039 176.501 174.600 -0.230 0.000 1.076 116 S CA 1.971 59.879 58.200 -0.486 0.000 1.066 116 S CB -0.990 61.963 63.200 -0.411 0.000 0.890 116 S HN 0.539 nan 8.310 nan 0.000 0.465 117 H N 2.638 121.652 119.070 -0.093 0.000 2.280 117 H HA 0.090 4.646 4.556 -0.000 0.000 0.294 117 H C 1.973 177.268 175.328 -0.055 0.000 1.064 117 H CA 1.579 57.595 56.048 -0.052 0.000 1.208 117 H CB -1.214 28.530 29.762 -0.030 0.000 1.365 117 H HN 0.662 nan 8.280 nan 0.000 0.511 118 A N 1.939 124.810 122.820 0.085 0.000 3.163 118 A HA 0.189 4.509 4.320 -0.000 0.000 0.283 118 A C -0.222 177.351 177.584 -0.017 0.000 1.412 118 A CA -0.157 51.895 52.037 0.025 0.000 1.053 118 A CB -0.074 18.940 19.000 0.023 0.000 1.082 118 A HN 0.195 nan 8.150 nan 0.000 0.639 119 E N -0.452 119.721 120.200 -0.045 0.000 2.383 119 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 119 E C -2.787 173.777 176.600 -0.061 0.000 0.918 119 E CA -2.045 54.313 56.400 -0.069 0.000 0.764 119 E CB 1.236 30.860 29.700 -0.126 0.000 1.252 119 E HN -0.072 nan 8.360 nan 0.000 0.449 120 P HA 0.035 nan 4.420 nan 0.000 0.246 120 P C -0.680 176.607 177.300 -0.022 0.000 1.675 120 P CA 0.273 63.359 63.100 -0.023 0.000 0.908 120 P CB -0.193 31.499 31.700 -0.013 0.000 1.890 121 V N -3.785 116.104 119.914 -0.042 0.000 2.888 121 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 121 V C -0.226 175.871 176.094 0.005 0.000 1.114 121 V CA -0.872 61.418 62.300 -0.018 0.000 0.940 121 V CB 2.179 33.961 31.823 -0.068 0.000 1.021 121 V HN -0.139 nan 8.190 nan 0.000 0.426 122 S N 2.703 118.444 115.700 0.068 0.000 2.584 122 S HA 0.579 5.049 4.470 -0.000 0.000 0.273 122 S C 0.627 175.310 174.600 0.138 0.000 1.311 122 S CA 0.020 58.273 58.200 0.087 0.000 1.034 122 S CB 1.239 64.490 63.200 0.086 0.000 0.939 122 S HN 1.474 nan 8.310 nan 0.000 0.513 123 S N 1.561 117.341 115.700 0.133 0.000 2.626 123 S HA 0.624 5.094 4.470 -0.000 0.000 0.257 123 S C 0.068 174.725 174.600 0.095 0.000 1.288 123 S CA -0.524 57.756 58.200 0.133 0.000 0.980 123 S CB 0.867 64.202 63.200 0.224 0.000 0.975 123 S HN 0.759 nan 8.310 nan 0.000 0.577 124 S N -0.184 115.446 115.700 -0.115 0.000 2.604 124 S HA 0.573 5.043 4.470 -0.000 0.000 0.296 124 S C -2.124 172.248 174.600 -0.380 0.000 1.097 124 S CA -0.840 57.312 58.200 -0.080 0.000 0.883 124 S CB -0.011 63.131 63.200 -0.097 0.000 1.081 124 S HN 0.602 nan 8.310 nan 0.000 0.448 125 F N 2.004 121.992 119.950 0.063 0.000 2.588 125 F HA 0.786 5.313 4.527 -0.000 0.000 0.310 125 F C 0.385 176.210 175.800 0.041 0.000 1.082 125 F CA -0.598 57.441 58.000 0.065 0.000 0.929 125 F CB 2.057 41.118 39.000 0.102 0.000 1.254 125 F HN 0.755 nan 8.300 nan 0.000 0.455 126 A N 1.960 124.897 122.820 0.194 0.000 2.320 126 A HA 0.662 4.981 4.320 -0.000 0.000 0.287 126 A C -0.813 176.844 177.584 0.122 0.000 1.181 126 A CA -0.545 51.558 52.037 0.110 0.000 0.831 126 A CB 0.296 19.328 19.000 0.053 0.000 1.102 126 A HN 0.556 nan 8.150 nan 0.000 0.513 127 V N 4.055 124.021 119.914 0.087 0.000 2.406 127 V HA 0.393 4.513 4.120 -0.000 0.000 0.272 127 V C 0.586 176.701 176.094 0.034 0.000 1.043 127 V CA -0.206 62.130 62.300 0.060 0.000 0.915 127 V CB 0.704 32.548 31.823 0.035 0.000 0.988 127 V HN 0.934 nan 8.190 nan 0.000 0.466 128 R N 3.408 123.928 120.500 0.032 0.000 2.637 128 R HA 0.585 4.925 4.340 -0.000 0.000 0.291 128 R C -0.661 175.645 176.300 0.011 0.000 0.963 128 R CA -0.993 55.119 56.100 0.020 0.000 0.901 128 R CB 1.550 31.863 30.300 0.023 0.000 1.160 128 R HN 0.600 nan 8.270 nan 0.000 0.457 129 K N 2.918 123.320 120.400 0.004 0.000 2.201 129 K HA 0.340 4.660 4.320 -0.000 0.000 0.278 129 K C -1.033 175.571 176.600 0.007 0.000 1.027 129 K CA -0.149 56.137 56.287 -0.001 0.000 0.909 129 K CB 0.992 33.487 32.500 -0.007 0.000 1.062 129 K HN 0.531 nan 8.250 nan 0.000 0.465 130 R N 2.707 123.215 120.500 0.012 0.000 2.808 130 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 130 R C 0.406 176.716 176.300 0.016 0.000 0.995 130 R CA -0.589 55.520 56.100 0.015 0.000 0.917 130 R CB 1.550 31.863 30.300 0.021 0.000 1.217 130 R HN 0.685 nan 8.270 nan 0.000 0.471 131 A N 1.524 124.351 122.820 0.013 0.000 1.848 131 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 131 A C 1.817 179.413 177.584 0.019 0.000 1.220 131 A CA 2.531 54.575 52.037 0.013 0.000 0.645 131 A CB -0.937 18.069 19.000 0.010 0.000 0.842 131 A HN 0.857 nan 8.150 nan 0.000 0.451 132 N N -0.312 118.401 118.700 0.021 0.000 2.094 132 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 132 N C 0.369 175.905 175.510 0.044 0.000 1.023 132 N CA 2.242 55.308 53.050 0.026 0.000 0.857 132 N CB -0.054 38.444 38.487 0.020 0.000 1.013 132 N HN 0.761 nan 8.380 nan 0.000 0.426 133 D N -2.513 117.922 120.400 0.057 0.000 3.435 133 D HA 0.163 4.803 4.640 -0.000 0.000 0.352 133 D C -0.999 175.364 176.300 0.105 0.000 1.460 133 D CA -0.620 53.448 54.000 0.113 0.000 0.935 133 D CB 0.159 41.042 40.800 0.139 0.000 1.468 133 D HN 0.004 nan 8.370 nan 0.000 0.573 134 I N 0.668 121.359 120.570 0.201 0.000 2.377 134 I HA 0.623 4.793 4.170 -0.000 0.000 0.293 134 I C 0.056 176.260 176.117 0.144 0.000 0.987 134 I CA -0.978 60.388 61.300 0.109 0.000 1.185 134 I CB 1.600 39.563 38.000 -0.061 0.000 1.341 134 I HN 0.568 nan 8.210 nan 0.000 0.455 135 A N 7.810 130.677 122.820 0.080 0.000 2.310 135 A HA 0.834 5.154 4.320 -0.000 0.000 0.299 135 A C -0.680 176.960 177.584 0.094 0.000 1.147 135 A CA -0.419 51.665 52.037 0.079 0.000 0.818 135 A CB 0.657 19.683 19.000 0.045 0.000 1.096 135 A HN 0.707 nan 8.150 nan 0.000 0.495 136 L N 2.012 123.317 121.223 0.137 0.000 2.376 136 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 136 L C -0.052 177.002 176.870 0.307 0.000 0.987 136 L CA -0.475 54.493 54.840 0.213 0.000 0.828 136 L CB 1.948 44.096 42.059 0.149 0.000 1.249 136 L HN 0.769 nan 8.230 nan 0.000 0.409 137 K N 2.399 122.960 120.400 0.268 0.000 2.213 137 K HA 0.347 4.667 4.320 -0.000 0.000 0.270 137 K C -0.739 175.973 176.600 0.185 0.000 1.002 137 K CA -0.506 55.889 56.287 0.181 0.000 0.868 137 K CB 1.672 34.205 32.500 0.055 0.000 1.093 137 K HN 0.677 nan 8.250 nan 0.000 0.454 138 C N 5.584 124.956 119.300 0.120 0.000 2.576 138 C HA 0.112 4.572 4.460 -0.000 0.000 0.401 138 C C 1.811 176.667 174.990 -0.222 0.000 1.314 138 C CA -0.226 58.650 59.018 -0.235 0.000 1.855 138 C CB -0.352 27.361 27.740 -0.046 0.000 2.537 138 C HN 1.090 nan 8.230 nan 0.000 0.578 139 K N 3.339 123.517 120.400 -0.369 0.000 2.286 139 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 139 K C 0.400 176.689 176.600 -0.518 0.000 1.045 139 K CA 2.156 58.183 56.287 -0.434 0.000 0.935 139 K CB -0.033 32.112 32.500 -0.591 0.000 0.737 139 K HN 0.906 nan 8.250 nan 0.000 0.460 140 Y N -0.435 119.773 120.300 -0.154 0.000 2.347 140 Y HA -0.061 4.488 4.550 -0.000 0.000 0.274 140 Y C 2.727 178.581 175.900 -0.076 0.000 1.124 140 Y CA 0.597 58.632 58.100 -0.109 0.000 1.208 140 Y CB -0.733 37.651 38.460 -0.126 0.000 1.142 140 Y HN 0.276 nan 8.280 nan 0.000 0.506 141 C N 0.203 119.572 119.300 0.115 0.000 2.432 141 C HA 0.033 4.493 4.460 -0.000 0.000 0.282 141 C C 1.093 176.100 174.990 0.029 0.000 1.388 141 C CA 0.550 59.610 59.018 0.070 0.000 1.777 141 C CB -1.166 26.631 27.740 0.094 0.000 1.882 141 C HN 0.734 nan 8.230 nan 0.000 0.520 142 E N -0.601 119.601 120.200 0.003 0.000 3.801 142 E HA -0.206 4.143 4.350 -0.000 0.000 0.319 142 E C -0.200 176.363 176.600 -0.062 0.000 0.784 142 E CA 0.825 57.207 56.400 -0.031 0.000 1.183 142 E CB -1.294 28.386 29.700 -0.033 0.000 1.601 142 E HN 0.774 nan 8.360 nan 0.000 0.441 143 K N 1.164 121.515 120.400 -0.082 0.000 2.218 143 K HA 0.286 4.606 4.320 -0.000 0.000 0.276 143 K C 0.065 176.377 176.600 -0.481 0.000 1.022 143 K CA -0.023 56.087 56.287 -0.294 0.000 0.946 143 K CB 0.934 33.226 32.500 -0.347 0.000 1.000 143 K HN 0.068 nan 8.250 nan 0.000 0.468 144 E N 2.463 122.343 120.200 -0.534 0.000 2.175 144 E HA 0.287 4.637 4.350 -0.000 0.000 0.278 144 E C -1.290 174.972 176.600 -0.565 0.000 0.969 144 E CA -0.524 55.653 56.400 -0.371 0.000 0.796 144 E CB 0.635 30.239 29.700 -0.161 0.000 1.104 144 E HN 0.231 nan 8.360 nan 0.000 0.395 145 F N 0.944 120.945 119.950 0.085 0.000 2.593 145 F HA 0.293 4.820 4.527 -0.000 0.000 0.320 145 F C 0.422 176.230 175.800 0.013 0.000 1.060 145 F CA -0.999 57.027 58.000 0.043 0.000 0.940 145 F CB 1.787 40.814 39.000 0.045 0.000 1.268 145 F HN 0.288 nan 8.300 nan 0.000 0.475 146 S N -0.571 115.241 115.700 0.185 0.000 2.545 146 S HA 0.148 4.618 4.470 -0.000 0.000 0.275 146 S C 0.865 175.457 174.600 -0.014 0.000 1.299 146 S CA -0.330 57.904 58.200 0.056 0.000 1.048 146 S CB 0.239 63.423 63.200 -0.026 0.000 0.938 146 S HN 0.826 nan 8.310 nan 0.000 0.496 147 H N 3.085 122.134 119.070 -0.035 0.000 2.539 147 H HA -0.012 4.544 4.556 -0.000 0.000 0.292 147 H C 1.301 176.578 175.328 -0.085 0.000 1.069 147 H CA 1.703 57.687 56.048 -0.107 0.000 1.244 147 H CB -0.352 29.299 29.762 -0.185 0.000 1.365 147 H HN 0.581 nan 8.280 nan 0.000 0.575 148 N N 0.660 119.038 118.700 -0.537 0.000 2.300 148 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 148 N C 1.818 177.240 175.510 -0.147 0.000 1.016 148 N CA 1.612 54.454 53.050 -0.347 0.000 0.876 148 N CB 0.224 38.511 38.487 -0.334 0.000 0.979 148 N HN 0.564 nan 8.380 nan 0.000 0.432 149 V N -1.807 118.038 119.914 -0.115 0.000 3.590 149 V HA 0.184 4.304 4.120 -0.000 0.000 0.265 149 V C 1.027 177.040 176.094 -0.134 0.000 1.239 149 V CA 0.152 62.398 62.300 -0.089 0.000 1.117 149 V CB -0.308 31.486 31.823 -0.049 0.000 0.818 149 V HN -0.167 nan 8.190 nan 0.000 0.451 150 V N 4.466 124.294 119.914 -0.145 0.000 2.055 150 V HA 0.241 4.361 4.120 -0.000 0.000 0.248 150 V C 0.629 176.645 176.094 -0.131 0.000 1.476 150 V CA -0.274 61.901 62.300 -0.208 0.000 1.417 150 V CB -1.030 30.616 31.823 -0.294 0.000 1.465 150 V HN 0.422 nan 8.190 nan 0.000 0.502 151 L N 2.028 123.192 121.223 -0.099 0.000 2.479 151 L HA 0.196 4.536 4.340 -0.000 0.000 0.270 151 L C 1.667 178.508 176.870 -0.048 0.000 1.236 151 L CA 0.269 55.077 54.840 -0.053 0.000 0.823 151 L CB 0.096 42.126 42.059 -0.049 0.000 1.098 151 L HN 0.489 nan 8.230 nan 0.000 0.500 152 A N 0.628 123.425 122.820 -0.039 0.000 2.275 152 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 152 A C 0.575 178.141 177.584 -0.031 0.000 1.201 152 A CA 0.267 52.277 52.037 -0.046 0.000 0.843 152 A CB -0.441 18.506 19.000 -0.089 0.000 0.873 152 A HN 0.846 nan 8.150 nan 0.000 0.492 153 N N 0.000 118.683 118.700 -0.029 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 153 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667