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 1rzr_1_L DATA FIRST_RESID 2 DATA SEQUENCE AQKTFTVTAD SGIHARPATT LVQAASKFDS DINLEFNGKT VNLKXIMGVM DATA SEQUENCE SLGIQKGATI TISAEGSDEA DALAALEDTM SKEGLGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.022 0.000 0.831 3 Q N -1.633 118.152 119.800 -0.024 0.000 3.083 3 Q HA 0.625 4.965 4.340 -0.000 0.000 0.310 3 Q C -1.243 174.720 176.000 -0.061 0.000 0.880 3 Q CA -0.606 55.189 55.803 -0.014 0.000 0.809 3 Q CB 0.333 29.070 28.738 -0.002 0.000 1.596 3 Q HN 0.448 nan 8.270 nan 0.000 0.487 4 K N -0.179 120.176 120.400 -0.074 0.000 2.660 4 K HA 0.483 4.803 4.320 -0.000 0.000 0.285 4 K C -1.751 174.716 176.600 -0.221 0.000 0.997 4 K CA -0.354 55.788 56.287 -0.241 0.000 0.861 4 K CB 2.432 34.626 32.500 -0.510 0.000 1.469 4 K HN 0.754 nan 8.250 nan 0.000 0.395 5 T N 2.285 116.673 114.554 -0.276 0.000 2.770 5 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 5 T C -0.923 173.704 174.700 -0.122 0.000 0.988 5 T CA -0.463 61.591 62.100 -0.077 0.000 0.957 5 T CB 0.057 68.912 68.868 -0.022 0.000 0.930 5 T HN 0.256 nan 8.240 nan 0.000 0.443 6 F N 1.417 121.380 119.950 0.023 0.000 2.492 6 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 6 F C 1.115 176.934 175.800 0.032 0.000 1.079 6 F CA -1.294 56.718 58.000 0.021 0.000 0.967 6 F CB 1.371 40.380 39.000 0.015 0.000 1.169 6 F HN 0.475 nan 8.300 nan 0.000 0.472 7 T N -0.098 114.593 114.554 0.229 0.000 2.875 7 T HA 0.336 4.685 4.350 -0.000 0.000 0.307 7 T C -0.386 174.382 174.700 0.113 0.000 1.013 7 T CA -0.686 61.499 62.100 0.142 0.000 0.970 7 T CB 0.353 69.279 68.868 0.096 0.000 0.986 7 T HN 0.595 nan 8.240 nan 0.000 0.536 8 V N 4.573 124.542 119.914 0.092 0.000 2.425 8 V HA 0.219 4.339 4.120 -0.000 0.000 0.276 8 V C 1.047 177.164 176.094 0.039 0.000 1.017 8 V CA 1.082 63.403 62.300 0.035 0.000 1.062 8 V CB 0.537 32.356 31.823 -0.007 0.000 0.997 8 V HN 1.126 nan 8.190 nan 0.000 0.476 9 T N 5.278 119.851 114.554 0.031 0.000 3.010 9 T HA 0.397 4.747 4.350 -0.000 0.000 0.257 9 T C 0.697 175.409 174.700 0.020 0.000 1.020 9 T CA 0.505 62.623 62.100 0.031 0.000 0.938 9 T CB -0.167 68.723 68.868 0.036 0.000 1.049 9 T HN 1.053 nan 8.240 nan 0.000 0.522 10 A N 1.179 124.005 122.820 0.010 0.000 2.454 10 A HA 0.312 4.632 4.320 -0.000 0.000 0.260 10 A C 0.969 178.560 177.584 0.013 0.000 1.106 10 A CA -0.067 51.974 52.037 0.007 0.000 0.780 10 A CB -0.119 18.879 19.000 -0.003 0.000 1.044 10 A HN 0.494 nan 8.150 nan 0.000 0.498 11 D N 1.619 122.026 120.400 0.011 0.000 2.191 11 D HA -0.175 4.464 4.640 -0.000 0.000 0.190 11 D C 1.687 177.995 176.300 0.014 0.000 1.007 11 D CA 2.623 56.629 54.000 0.011 0.000 0.865 11 D CB 0.127 40.930 40.800 0.004 0.000 0.929 11 D HN 0.512 nan 8.370 nan 0.000 0.447 12 S N -0.780 114.931 115.700 0.019 0.000 2.593 12 S HA 0.327 4.797 4.470 -0.000 0.000 0.217 12 S C 1.121 175.797 174.600 0.128 0.000 0.966 12 S CA 0.262 58.484 58.200 0.038 0.000 0.914 12 S CB 0.220 63.437 63.200 0.028 0.000 0.776 12 S HN 0.565 nan 8.310 nan 0.000 0.523 13 G N 2.479 111.319 108.800 0.067 0.000 2.574 13 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.286 13 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.286 13 G C -0.101 174.783 174.900 -0.026 0.000 1.212 13 G CA -0.048 45.070 45.100 0.031 0.000 0.979 13 G HN 0.406 nan 8.290 nan 0.000 0.557 14 I N 2.740 123.216 120.570 -0.156 0.000 2.257 14 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 14 I C 0.238 176.101 176.117 -0.423 0.000 1.137 14 I CA -0.018 61.132 61.300 -0.250 0.000 1.255 14 I CB -0.538 37.280 38.000 -0.303 0.000 1.485 14 I HN 0.382 nan 8.210 nan 0.000 0.534 15 H N 2.526 121.548 119.070 -0.080 0.000 2.966 15 H HA 0.597 5.153 4.556 -0.000 0.000 0.330 15 H C 0.484 175.783 175.328 -0.049 0.000 1.292 15 H CA 0.155 56.165 56.048 -0.063 0.000 1.127 15 H CB 2.006 31.734 29.762 -0.055 0.000 1.863 15 H HN 0.491 nan 8.280 nan 0.000 0.543 16 A N 0.583 123.475 122.820 0.120 0.000 5.798 16 A HA -0.366 3.954 4.320 -0.000 0.000 0.300 16 A C 1.833 179.427 177.584 0.017 0.000 1.909 16 A CA 1.969 54.036 52.037 0.050 0.000 0.724 16 A CB -1.148 17.875 19.000 0.038 0.000 1.265 16 A HN 0.892 nan 8.150 nan 0.000 0.385 17 R N 0.346 120.851 120.500 0.008 0.000 2.103 17 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 17 R C -0.737 175.557 176.300 -0.010 0.000 1.142 17 R CA 2.431 58.529 56.100 -0.002 0.000 0.960 17 R CB -1.211 29.088 30.300 -0.003 0.000 0.858 17 R HN 0.642 nan 8.270 nan 0.000 0.439 18 P HA -0.177 nan 4.420 nan 0.000 0.211 18 P C 0.896 178.173 177.300 -0.038 0.000 1.179 18 P CA 2.087 65.173 63.100 -0.023 0.000 0.910 18 P CB -0.139 31.548 31.700 -0.022 0.000 0.785 19 A N -0.861 121.932 122.820 -0.046 0.000 1.903 19 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 19 A C 2.252 179.804 177.584 -0.054 0.000 1.191 19 A CA 2.928 54.922 52.037 -0.072 0.000 0.638 19 A CB -2.158 16.784 19.000 -0.097 0.000 0.823 19 A HN 0.214 nan 8.150 nan 0.000 0.451 20 T N -0.278 114.256 114.554 -0.034 0.000 2.946 20 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 20 T C 1.712 176.398 174.700 -0.024 0.000 1.104 20 T CA 1.784 63.868 62.100 -0.026 0.000 1.114 20 T CB -0.414 68.444 68.868 -0.016 0.000 0.867 20 T HN 0.641 nan 8.240 nan 0.000 0.513 21 T N 1.375 115.913 114.554 -0.026 0.000 2.939 21 T HA 0.173 4.523 4.350 -0.000 0.000 0.254 21 T C 1.838 176.526 174.700 -0.020 0.000 1.041 21 T CA 0.142 62.230 62.100 -0.021 0.000 1.142 21 T CB -0.270 68.587 68.868 -0.018 0.000 0.874 21 T HN 0.123 nan 8.240 nan 0.000 0.452 22 L N 1.713 122.914 121.223 -0.038 0.000 2.079 22 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 22 L C 2.208 179.064 176.870 -0.023 0.000 1.081 22 L CA 1.355 56.169 54.840 -0.044 0.000 0.752 22 L CB -0.372 41.635 42.059 -0.087 0.000 0.896 22 L HN 0.099 nan 8.230 nan 0.000 0.433 23 V N -1.518 118.379 119.914 -0.028 0.000 3.217 23 V HA -0.179 3.941 4.120 -0.000 0.000 0.264 23 V C 2.198 178.289 176.094 -0.005 0.000 1.135 23 V CA 1.221 63.511 62.300 -0.017 0.000 1.142 23 V CB -0.422 31.385 31.823 -0.026 0.000 0.754 23 V HN 0.505 nan 8.190 nan 0.000 0.484 24 Q N 0.096 119.893 119.800 -0.006 0.000 2.226 24 Q HA 0.132 4.472 4.340 -0.000 0.000 0.199 24 Q C 2.343 178.342 176.000 -0.002 0.000 0.945 24 Q CA 1.143 56.940 55.803 -0.010 0.000 0.861 24 Q CB -0.217 28.511 28.738 -0.016 0.000 0.953 24 Q HN 0.585 nan 8.270 nan 0.000 0.490 25 A N 0.357 123.191 122.820 0.024 0.000 2.019 25 A HA -0.051 4.268 4.320 -0.000 0.000 0.219 25 A C 2.012 179.703 177.584 0.177 0.000 1.164 25 A CA 1.508 53.590 52.037 0.076 0.000 0.644 25 A CB -0.558 18.505 19.000 0.105 0.000 0.805 25 A HN 0.413 nan 8.150 nan 0.000 0.449 26 A N -0.879 122.024 122.820 0.138 0.000 2.238 26 A HA 0.240 4.560 4.320 -0.000 0.000 0.208 26 A C 1.906 179.577 177.584 0.146 0.000 1.177 26 A CA 1.167 53.316 52.037 0.186 0.000 0.804 26 A CB -0.262 18.795 19.000 0.095 0.000 0.823 26 A HN 0.385 nan 8.150 nan 0.000 0.482 27 S N -0.367 115.371 115.700 0.063 0.000 2.517 27 S HA 0.070 4.540 4.470 -0.000 0.000 0.214 27 S C 1.464 176.031 174.600 -0.054 0.000 0.991 27 S CA 0.019 58.227 58.200 0.013 0.000 0.906 27 S CB 0.160 63.355 63.200 -0.007 0.000 0.789 27 S HN 0.376 nan 8.310 nan 0.000 0.513 28 K N 0.953 121.260 120.400 -0.155 0.000 2.418 28 K HA 0.250 4.570 4.320 -0.000 0.000 0.195 28 K C -0.554 175.708 176.600 -0.563 0.000 1.035 28 K CA 0.318 56.369 56.287 -0.393 0.000 1.003 28 K CB -0.091 32.068 32.500 -0.569 0.000 0.793 28 K HN 0.330 nan 8.250 nan 0.000 0.494 29 F N 0.423 120.375 119.950 0.002 0.000 2.458 29 F HA 0.185 4.712 4.527 0.000 0.000 0.336 29 F C 1.054 176.856 175.800 0.004 0.000 1.114 29 F CA -1.152 56.851 58.000 0.004 0.000 0.987 29 F CB 1.580 40.584 39.000 0.007 0.000 1.130 29 F HN -0.157 nan 8.300 nan 0.000 0.458 30 D N 0.278 120.784 120.400 0.176 0.000 2.144 30 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 30 D C 1.046 177.402 176.300 0.093 0.000 0.984 30 D CA 1.195 55.255 54.000 0.100 0.000 0.834 30 D CB -0.140 40.703 40.800 0.073 0.000 0.955 30 D HN 0.475 nan 8.370 nan 0.000 0.465 31 S N 0.290 116.056 115.700 0.109 0.000 2.553 31 S HA -0.064 4.405 4.470 -0.000 0.000 0.271 31 S C 0.004 174.640 174.600 0.060 0.000 1.362 31 S CA -0.507 57.733 58.200 0.066 0.000 1.010 31 S CB 0.553 63.779 63.200 0.043 0.000 0.865 31 S HN -0.043 nan 8.310 nan 0.000 0.543 32 D N 0.699 121.122 120.400 0.039 0.000 2.380 32 D HA 0.430 5.069 4.640 -0.000 0.000 0.230 32 D C -0.311 176.009 176.300 0.033 0.000 1.154 32 D CA -0.073 53.948 54.000 0.035 0.000 0.859 32 D CB 0.178 40.993 40.800 0.025 0.000 1.045 32 D HN 0.469 nan 8.370 nan 0.000 0.495 33 I N 2.414 123.008 120.570 0.041 0.000 2.392 33 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 33 I C 0.131 176.268 176.117 0.033 0.000 0.985 33 I CA -0.825 60.497 61.300 0.037 0.000 1.221 33 I CB 1.371 39.399 38.000 0.047 0.000 1.366 33 I HN 0.135 nan 8.210 nan 0.000 0.467 34 N N 4.668 123.388 118.700 0.034 0.000 2.225 34 N HA 0.642 5.381 4.740 -0.000 0.000 0.298 34 N C -1.619 173.918 175.510 0.045 0.000 1.076 34 N CA -0.526 52.545 53.050 0.035 0.000 0.792 34 N CB 2.519 41.025 38.487 0.032 0.000 1.498 34 N HN 0.491 nan 8.380 nan 0.000 0.474 35 L N 0.811 122.060 121.223 0.044 0.000 2.372 35 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 35 L C -0.547 176.370 176.870 0.079 0.000 0.988 35 L CA -0.377 54.498 54.840 0.058 0.000 0.833 35 L CB 1.357 43.432 42.059 0.027 0.000 1.236 35 L HN 0.519 nan 8.230 nan 0.000 0.410 36 E N 4.649 124.909 120.200 0.101 0.000 2.191 36 E HA 0.481 4.831 4.350 -0.000 0.000 0.274 36 E C -2.038 174.677 176.600 0.192 0.000 0.948 36 E CA -0.734 55.733 56.400 0.111 0.000 0.802 36 E CB 1.720 31.460 29.700 0.067 0.000 1.137 36 E HN 0.632 nan 8.360 nan 0.000 0.397 37 F N 4.354 124.309 119.950 0.010 0.000 2.623 37 F HA 0.236 4.763 4.527 -0.000 0.000 0.323 37 F C -0.372 175.433 175.800 0.008 0.000 1.158 37 F CA -0.532 57.474 58.000 0.010 0.000 1.030 37 F CB 1.083 40.083 39.000 0.000 0.000 1.280 37 F HN 0.741 nan 8.300 nan 0.000 0.474 38 N N 4.037 122.249 118.700 -0.813 0.000 2.714 38 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 38 N C 0.812 176.165 175.510 -0.262 0.000 1.117 38 N CA 2.110 54.763 53.050 -0.661 0.000 0.719 38 N CB -1.085 36.867 38.487 -0.891 0.000 1.081 38 N HN 1.899 nan 8.380 nan 0.000 0.557 39 G N -1.487 107.221 108.800 -0.154 0.000 2.179 39 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 39 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 39 G C -0.131 174.754 174.900 -0.024 0.000 0.977 39 G CA 0.858 45.916 45.100 -0.070 0.000 0.641 39 G HN 0.853 nan 8.290 nan 0.000 0.533 40 K N -0.013 120.388 120.400 0.001 0.000 2.208 40 K HA 0.781 5.101 4.320 -0.000 0.000 0.247 40 K C -0.910 175.727 176.600 0.062 0.000 0.953 40 K CA -0.779 55.529 56.287 0.036 0.000 0.837 40 K CB 2.091 34.622 32.500 0.052 0.000 1.131 40 K HN 0.017 nan 8.250 nan 0.000 0.431 41 T N 0.985 115.569 114.554 0.050 0.000 2.887 41 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 41 T C -0.853 173.873 174.700 0.043 0.000 1.021 41 T CA -0.784 61.347 62.100 0.051 0.000 1.000 41 T CB 1.604 70.494 68.868 0.037 0.000 1.034 41 T HN 0.576 nan 8.240 nan 0.000 0.467 42 V N 0.522 120.460 119.914 0.040 0.000 2.971 42 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 42 V C -0.453 175.652 176.094 0.020 0.000 1.130 42 V CA -1.309 61.007 62.300 0.026 0.000 0.964 42 V CB 2.046 33.880 31.823 0.019 0.000 1.029 42 V HN 0.751 nan 8.190 nan 0.000 0.427 43 N N 2.696 121.405 118.700 0.015 0.000 2.434 43 N HA 0.088 4.828 4.740 -0.000 0.000 0.268 43 N C 0.738 176.253 175.510 0.009 0.000 1.256 43 N CA 0.066 53.124 53.050 0.015 0.000 0.914 43 N CB 0.834 39.329 38.487 0.013 0.000 1.088 43 N HN 0.954 nan 8.380 nan 0.000 0.478 44 L N 2.227 123.458 121.223 0.013 0.000 2.651 44 L HA -0.110 4.230 4.340 -0.000 0.000 0.236 44 L C 0.743 177.617 176.870 0.006 0.000 1.173 44 L CA 1.019 55.862 54.840 0.005 0.000 0.843 44 L CB -0.093 41.974 42.059 0.013 0.000 0.964 44 L HN 0.525 nan 8.230 nan 0.000 0.454 48 M N 0.441 120.033 119.600 -0.013 0.000 2.419 48 M HA 0.165 4.645 4.480 -0.000 0.000 0.264 48 M C 1.637 177.930 176.300 -0.011 0.000 1.082 48 M CA 2.177 57.472 55.300 -0.009 0.000 1.119 48 M CB -0.026 32.572 32.600 -0.003 0.000 1.398 48 M HN 0.283 nan 8.290 nan 0.000 0.453 49 G N -0.855 107.936 108.800 -0.014 0.000 2.437 49 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.212 49 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.212 49 G C 1.207 176.088 174.900 -0.032 0.000 1.174 49 G CA 0.606 45.699 45.100 -0.013 0.000 0.811 49 G HN 0.325 nan 8.290 nan 0.000 0.537 50 V N 1.163 121.046 119.914 -0.052 0.000 2.237 50 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 50 V C 2.784 178.796 176.094 -0.138 0.000 1.046 50 V CA 2.115 64.356 62.300 -0.098 0.000 1.007 50 V CB -0.618 31.141 31.823 -0.106 0.000 0.638 50 V HN 0.299 nan 8.190 nan 0.000 0.445 51 M N 1.189 120.724 119.600 -0.109 0.000 2.337 51 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 51 M C 1.972 178.238 176.300 -0.057 0.000 1.067 51 M CA 1.948 57.186 55.300 -0.104 0.000 1.074 51 M CB -0.394 32.185 32.600 -0.034 0.000 1.395 51 M HN 0.586 nan 8.290 nan 0.000 0.431 52 S N -1.087 114.591 115.700 -0.037 0.000 2.593 52 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 52 S C 1.384 175.984 174.600 0.000 0.000 0.966 52 S CA -0.030 58.169 58.200 -0.002 0.000 0.914 52 S CB -0.339 62.865 63.200 0.007 0.000 0.776 52 S HN 0.473 nan 8.310 nan 0.000 0.523 53 L N 0.914 122.108 121.223 -0.048 0.000 2.221 53 L HA 0.345 4.685 4.340 -0.000 0.000 0.202 53 L C 1.495 178.340 176.870 -0.041 0.000 1.074 53 L CA 0.513 55.337 54.840 -0.025 0.000 0.795 53 L CB -0.868 41.138 42.059 -0.088 0.000 0.960 53 L HN 0.546 nan 8.230 nan 0.000 0.458 54 G N 1.822 110.543 108.800 -0.131 0.000 2.546 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.285 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.285 54 G C -0.558 174.252 174.900 -0.150 0.000 1.105 54 G CA -0.508 44.594 45.100 0.004 0.000 1.189 54 G HN 0.062 nan 8.290 nan 0.000 0.534 55 I N 1.101 121.415 120.570 -0.428 0.000 2.352 55 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 55 I C 0.914 176.933 176.117 -0.163 0.000 1.036 55 I CA 0.180 61.117 61.300 -0.605 0.000 1.336 55 I CB 1.159 38.716 38.000 -0.737 0.000 1.407 55 I HN 0.521 nan 8.210 nan 0.000 0.497 56 Q N 4.761 124.544 119.800 -0.029 0.000 2.180 56 Q HA 0.366 4.706 4.340 -0.000 0.000 0.241 56 Q C -0.049 175.977 176.000 0.043 0.000 0.970 56 Q CA -1.077 54.758 55.803 0.053 0.000 0.919 56 Q CB 1.049 29.834 28.738 0.078 0.000 1.222 56 Q HN 0.411 nan 8.270 nan 0.000 0.482 57 K N -0.300 120.127 120.400 0.044 0.000 2.440 57 K HA 0.056 4.376 4.320 -0.000 0.000 0.270 57 K C 0.616 177.250 176.600 0.056 0.000 0.980 57 K CA 1.180 57.490 56.287 0.039 0.000 0.953 57 K CB -0.122 32.397 32.500 0.032 0.000 0.925 57 K HN 0.783 nan 8.250 nan 0.000 0.497 58 G N 1.320 110.155 108.800 0.059 0.000 2.253 58 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 58 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 58 G C 0.228 175.191 174.900 0.106 0.000 0.998 58 G CA 0.248 45.391 45.100 0.072 0.000 0.621 58 G HN 0.975 nan 8.290 nan 0.000 0.524 59 A N 0.202 123.108 122.820 0.145 0.000 2.386 59 A HA 0.656 4.976 4.320 -0.000 0.000 0.246 59 A C 0.797 178.512 177.584 0.218 0.000 1.089 59 A CA 1.320 53.513 52.037 0.260 0.000 0.790 59 A CB 0.219 19.485 19.000 0.444 0.000 1.042 59 A HN 1.537 nan 8.150 nan 0.000 0.497 60 T N 0.370 115.071 114.554 0.245 0.000 2.791 60 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 60 T C -0.123 174.728 174.700 0.251 0.000 0.999 60 T CA -0.263 61.950 62.100 0.189 0.000 0.952 60 T CB 0.358 69.289 68.868 0.106 0.000 0.938 60 T HN 0.883 nan 8.240 nan 0.000 0.444 61 I N 0.032 120.751 120.570 0.249 0.000 2.693 61 I HA 0.789 4.959 4.170 -0.000 0.000 0.303 61 I C -1.040 175.225 176.117 0.247 0.000 1.025 61 I CA -0.987 60.465 61.300 0.253 0.000 1.086 61 I CB 2.559 40.663 38.000 0.174 0.000 1.268 61 I HN 0.491 nan 8.210 nan 0.000 0.440 62 T N 5.940 120.612 114.554 0.197 0.000 2.842 62 T HA 0.541 4.891 4.350 -0.000 0.000 0.308 62 T C -0.304 174.500 174.700 0.174 0.000 1.041 62 T CA -0.249 61.959 62.100 0.179 0.000 0.964 62 T CB 0.770 69.698 68.868 0.100 0.000 0.972 62 T HN 0.355 nan 8.240 nan 0.000 0.460 63 I N 3.814 124.542 120.570 0.263 0.000 2.371 63 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 63 I C 0.640 176.841 176.117 0.139 0.000 1.028 63 I CA 0.037 61.459 61.300 0.202 0.000 1.345 63 I CB 1.055 39.233 38.000 0.295 0.000 1.407 63 I HN 0.754 nan 8.210 nan 0.000 0.501 64 S N 5.583 121.331 115.700 0.080 0.000 2.561 64 S HA 0.923 5.393 4.470 -0.000 0.000 0.303 64 S C -0.667 173.950 174.600 0.028 0.000 1.110 64 S CA -0.748 57.480 58.200 0.046 0.000 1.034 64 S CB 1.704 64.926 63.200 0.036 0.000 1.010 64 S HN 0.745 nan 8.310 nan 0.000 0.482 65 A N 2.937 125.763 122.820 0.009 0.000 2.317 65 A HA 0.782 5.102 4.320 -0.000 0.000 0.327 65 A C -0.210 177.370 177.584 -0.007 0.000 1.178 65 A CA -0.838 51.195 52.037 -0.007 0.000 0.817 65 A CB 0.640 19.615 19.000 -0.042 0.000 1.189 65 A HN 0.978 nan 8.150 nan 0.000 0.489 66 E N 2.257 122.457 120.200 0.001 0.000 2.409 66 E HA 0.601 4.951 4.350 -0.000 0.000 0.259 66 E C -0.140 176.465 176.600 0.007 0.000 0.932 66 E CA -0.488 55.914 56.400 0.003 0.000 0.809 66 E CB 1.125 30.829 29.700 0.007 0.000 1.341 66 E HN 1.360 nan 8.360 nan 0.000 0.405 67 G N 1.129 109.931 108.800 0.004 0.000 2.343 67 G HA2 0.054 4.014 3.960 -0.000 0.000 0.289 67 G HA3 0.054 4.014 3.960 -0.000 0.000 0.289 67 G C 0.523 175.428 174.900 0.009 0.000 1.295 67 G CA -0.189 44.918 45.100 0.011 0.000 0.869 67 G HN 0.536 nan 8.290 nan 0.000 0.522 68 S N -0.525 115.186 115.700 0.019 0.000 2.368 68 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 68 S C 1.516 176.127 174.600 0.019 0.000 1.044 68 S CA 2.814 61.026 58.200 0.020 0.000 1.062 68 S CB -0.503 62.715 63.200 0.030 0.000 0.931 68 S HN 1.072 nan 8.310 nan 0.000 0.440 69 D N 0.394 120.812 120.400 0.030 0.000 2.340 69 D HA 0.209 4.849 4.640 -0.000 0.000 0.217 69 D C 1.209 177.463 176.300 -0.076 0.000 1.081 69 D CA 0.067 54.077 54.000 0.016 0.000 0.842 69 D CB -0.352 40.519 40.800 0.117 0.000 0.934 69 D HN 0.589 nan 8.370 nan 0.000 0.511 70 E N 1.159 121.321 120.200 -0.063 0.000 2.246 70 E HA -0.392 3.958 4.350 -0.000 0.000 0.232 70 E C 2.076 178.582 176.600 -0.157 0.000 1.087 70 E CA 2.244 58.587 56.400 -0.096 0.000 0.964 70 E CB -0.379 29.289 29.700 -0.053 0.000 0.827 70 E HN 0.499 nan 8.360 nan 0.000 0.476 71 A N 1.434 124.183 122.820 -0.118 0.000 1.859 71 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 71 A C 1.800 179.274 177.584 -0.184 0.000 1.198 71 A CA 2.367 54.334 52.037 -0.117 0.000 0.629 71 A CB -0.853 18.106 19.000 -0.067 0.000 0.830 71 A HN 0.253 nan 8.150 nan 0.000 0.446 72 D N 0.192 120.466 120.400 -0.210 0.000 2.133 72 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 72 D C 2.112 178.014 176.300 -0.664 0.000 0.997 72 D CA 1.821 55.666 54.000 -0.258 0.000 0.840 72 D CB -0.282 40.470 40.800 -0.080 0.000 0.947 72 D HN 0.497 nan 8.370 nan 0.000 0.452 73 A N 0.133 122.281 122.820 -1.120 0.000 1.855 73 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 73 A C 2.096 179.399 177.584 -0.467 0.000 1.191 73 A CA 0.845 52.073 52.037 -1.349 0.000 0.613 73 A CB -0.927 17.480 19.000 -0.989 0.000 0.829 73 A HN 0.168 nan 8.150 nan 0.000 0.442 74 L N -0.150 120.908 121.223 -0.275 0.000 1.989 74 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 74 L C 2.874 179.707 176.870 -0.061 0.000 1.071 74 L CA 2.080 56.860 54.840 -0.099 0.000 0.749 74 L CB -0.573 41.443 42.059 -0.071 0.000 0.890 74 L HN 0.386 nan 8.230 nan 0.000 0.431 75 A N -1.325 121.439 122.820 -0.094 0.000 2.131 75 A HA -0.100 4.219 4.320 -0.000 0.000 0.220 75 A C 2.312 179.886 177.584 -0.018 0.000 1.158 75 A CA 1.669 53.680 52.037 -0.042 0.000 0.665 75 A CB -0.786 18.186 19.000 -0.046 0.000 0.795 75 A HN 0.507 nan 8.150 nan 0.000 0.460 76 A N -0.629 122.151 122.820 -0.066 0.000 1.911 76 A HA 0.269 4.589 4.320 -0.000 0.000 0.212 76 A C 1.696 179.315 177.584 0.059 0.000 1.189 76 A CA 0.714 52.764 52.037 0.022 0.000 0.639 76 A CB -0.282 18.747 19.000 0.049 0.000 0.839 76 A HN 0.397 nan 8.150 nan 0.000 0.449 77 L N -0.301 120.943 121.223 0.036 0.000 2.660 77 L HA 0.073 4.413 4.340 -0.000 0.000 0.238 77 L C 1.813 178.738 176.870 0.092 0.000 1.161 77 L CA 0.346 55.215 54.840 0.047 0.000 0.937 77 L CB -0.087 41.993 42.059 0.035 0.000 1.122 77 L HN 0.445 nan 8.230 nan 0.000 0.435 78 E N 0.011 120.288 120.200 0.129 0.000 2.207 78 E HA -0.125 4.224 4.350 -0.000 0.000 0.197 78 E C 1.565 178.234 176.600 0.115 0.000 0.914 78 E CA 0.427 56.950 56.400 0.204 0.000 0.914 78 E CB 0.336 30.126 29.700 0.150 0.000 0.893 78 E HN 0.262 nan 8.360 nan 0.000 0.479 79 D N -0.613 119.832 120.400 0.076 0.000 2.087 79 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 79 D C 1.702 178.026 176.300 0.040 0.000 0.993 79 D CA 2.119 56.152 54.000 0.055 0.000 0.828 79 D CB -0.290 40.541 40.800 0.052 0.000 0.968 79 D HN 0.108 nan 8.370 nan 0.000 0.448 80 T N 0.010 114.584 114.554 0.035 0.000 2.607 80 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 80 T C 1.825 176.514 174.700 -0.018 0.000 1.049 80 T CA 1.952 64.058 62.100 0.011 0.000 1.162 80 T CB -0.490 68.384 68.868 0.011 0.000 0.863 80 T HN 0.141 nan 8.240 nan 0.000 0.424 81 M N 1.835 121.407 119.600 -0.047 0.000 2.308 81 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 81 M C 2.404 178.683 176.300 -0.035 0.000 1.070 81 M CA 2.642 57.879 55.300 -0.105 0.000 1.080 81 M CB -0.569 31.920 32.600 -0.185 0.000 1.274 81 M HN 0.372 nan 8.290 nan 0.000 0.434 82 S N -0.513 115.198 115.700 0.018 0.000 2.414 82 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 82 S C 1.760 176.370 174.600 0.016 0.000 1.022 82 S CA 1.088 59.304 58.200 0.028 0.000 0.958 82 S CB -0.856 62.375 63.200 0.051 0.000 0.797 82 S HN 0.716 nan 8.310 nan 0.000 0.493 83 K N 1.321 121.729 120.400 0.015 0.000 2.280 83 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 83 K C 1.631 178.233 176.600 0.003 0.000 1.047 83 K CA 1.462 57.756 56.287 0.012 0.000 0.942 83 K CB -0.119 32.390 32.500 0.014 0.000 0.739 83 K HN 0.291 nan 8.250 nan 0.000 0.457 84 E N 0.595 120.792 120.200 -0.006 0.000 2.498 84 E HA 0.063 4.413 4.350 -0.000 0.000 0.203 84 E C -0.096 176.495 176.600 -0.016 0.000 1.013 84 E CA 0.300 56.692 56.400 -0.014 0.000 0.927 84 E CB 0.715 30.399 29.700 -0.025 0.000 1.012 84 E HN 0.556 nan 8.360 nan 0.000 0.482 85 G N 2.268 111.063 108.800 -0.008 0.000 2.290 85 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.270 85 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.270 85 G C 0.536 175.427 174.900 -0.014 0.000 0.891 85 G CA 0.507 45.605 45.100 -0.003 0.000 1.321 85 G HN 0.289 nan 8.290 nan 0.000 0.425 86 L N -0.104 121.100 121.223 -0.032 0.000 2.694 86 L HA 0.457 4.797 4.340 -0.000 0.000 0.228 86 L C 1.582 178.430 176.870 -0.037 0.000 1.048 86 L CA 0.704 55.513 54.840 -0.052 0.000 0.887 86 L CB 0.298 42.294 42.059 -0.104 0.000 1.265 86 L HN 0.625 nan 8.230 nan 0.000 0.492 87 G N -0.689 108.096 108.800 -0.025 0.000 2.866 87 G HA2 0.527 4.487 3.960 -0.000 0.000 0.289 87 G HA3 0.527 4.487 3.960 -0.000 0.000 0.289 87 G C -1.741 173.262 174.900 0.172 0.000 1.396 87 G CA -0.162 44.982 45.100 0.074 0.000 0.848 87 G HN -0.106 nan 8.290 nan 0.000 0.515 88 E N 0.000 120.353 120.200 0.256 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.509 56.400 0.181 0.000 0.976 88 E CB 0.000 29.759 29.700 0.099 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440