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 1ztg_1_A DATA FIRST_RESID 13 DATA SEQUENCE ILTIRLLMHG KEVGSIIGKK GESVKRIREE SGARINISEG NCPERIITLT DATA SEQUENCE GPTNAIFKAF AMIIDKLEED IN 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 13 I HA 0.000 nan 4.170 nan 0.000 0.000 13 I C 0.000 176.116 176.117 -0.002 0.000 0.000 13 I CA 0.000 61.296 61.300 -0.006 0.000 0.000 13 I CB 0.000 37.997 38.000 -0.005 0.000 0.000 14 L N 3.598 124.823 121.223 0.002 0.000 2.354 14 L HA 0.748 5.089 4.340 0.000 0.000 0.264 14 L C -0.639 176.238 176.870 0.012 0.000 1.008 14 L CA -0.376 54.467 54.840 0.005 0.000 0.819 14 L CB 2.812 44.874 42.059 0.005 0.000 1.339 14 L HN 0.487 nan 8.230 nan 0.000 0.420 15 T N 3.099 117.659 114.554 0.009 0.000 2.829 15 T HA 0.625 4.975 4.350 0.000 0.000 0.280 15 T C -1.174 173.532 174.700 0.010 0.000 0.999 15 T CA -0.266 61.842 62.100 0.013 0.000 0.983 15 T CB 1.653 70.527 68.868 0.010 0.000 0.968 15 T HN 0.316 nan 8.240 nan 0.000 0.446 16 I N 2.952 123.532 120.570 0.015 0.000 2.610 16 I HA 0.467 4.637 4.170 0.000 0.000 0.289 16 I C -1.026 175.104 176.117 0.022 0.000 1.163 16 I CA -0.765 60.541 61.300 0.009 0.000 1.044 16 I CB 1.748 39.743 38.000 -0.009 0.000 1.251 16 I HN 0.427 nan 8.210 nan 0.000 0.424 17 R N 6.676 127.185 120.500 0.015 0.000 2.297 17 R HA 0.709 5.050 4.340 0.000 0.000 0.308 17 R C -1.170 175.145 176.300 0.025 0.000 1.029 17 R CA -0.218 55.892 56.100 0.018 0.000 0.929 17 R CB 0.798 31.102 30.300 0.008 0.000 1.046 17 R HN 0.506 nan 8.270 nan 0.000 0.461 18 L N 3.940 125.182 121.223 0.032 0.000 2.313 18 L HA 0.420 4.760 4.340 0.000 0.000 0.283 18 L C -0.652 176.216 176.870 -0.003 0.000 1.013 18 L CA -1.253 53.606 54.840 0.033 0.000 0.816 18 L CB 1.262 43.360 42.059 0.066 0.000 1.236 18 L HN 0.258 nan 8.230 nan 0.000 0.419 19 L N 4.591 125.799 121.223 -0.025 0.000 2.417 19 L HA 0.509 4.849 4.340 0.000 0.000 0.268 19 L C -0.155 176.646 176.870 -0.114 0.000 1.158 19 L CA 0.594 55.394 54.840 -0.067 0.000 0.819 19 L CB 0.870 42.881 42.059 -0.080 0.000 1.112 19 L HN 0.511 nan 8.230 nan 0.000 0.458 20 M N 3.764 123.277 119.600 -0.146 0.000 2.294 20 M HA 0.261 4.741 4.480 0.000 0.000 0.280 20 M C -0.665 175.537 176.300 -0.164 0.000 1.085 20 M CA -0.664 54.534 55.300 -0.169 0.000 0.969 20 M CB 1.569 34.130 32.600 -0.065 0.000 1.770 20 M HN 0.512 nan 8.290 nan 0.000 0.485 21 H N 1.057 120.126 119.070 -0.000 0.000 2.895 21 H HA 0.074 4.630 4.556 0.000 0.000 0.371 21 H C 1.332 176.658 175.328 -0.002 0.000 1.219 21 H CA 1.283 57.330 56.048 -0.001 0.000 1.431 21 H CB 0.318 30.078 29.762 -0.003 0.000 1.414 21 H HN 0.941 nan 8.280 nan 0.000 0.617 22 G N 1.490 110.369 108.800 0.132 0.000 2.545 22 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 22 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 22 G C 1.552 176.484 174.900 0.054 0.000 1.218 22 G CA 1.482 46.622 45.100 0.066 0.000 0.787 22 G HN 0.731 nan 8.290 nan 0.000 0.571 23 K N 0.500 120.932 120.400 0.054 0.000 2.074 23 K HA -0.137 4.184 4.320 0.000 0.000 0.209 23 K C 2.112 178.735 176.600 0.037 0.000 1.048 23 K CA 1.712 58.019 56.287 0.034 0.000 0.926 23 K CB -0.495 32.016 32.500 0.018 0.000 0.713 23 K HN 0.433 nan 8.250 nan 0.000 0.444 24 E N 0.877 121.116 120.200 0.066 0.000 2.065 24 E HA -0.200 4.150 4.350 0.000 0.000 0.201 24 E C 2.115 178.727 176.600 0.020 0.000 1.016 24 E CA 1.886 58.316 56.400 0.050 0.000 0.818 24 E CB -0.078 29.666 29.700 0.074 0.000 0.749 24 E HN 0.211 nan 8.360 nan 0.000 0.453 25 V N 0.385 120.311 119.914 0.020 0.000 2.295 25 V HA -0.239 3.882 4.120 0.000 0.000 0.246 25 V C 2.364 178.461 176.094 0.006 0.000 1.049 25 V CA 1.976 64.281 62.300 0.008 0.000 1.024 25 V CB -1.073 30.755 31.823 0.009 0.000 0.648 25 V HN 0.487 nan 8.190 nan 0.000 0.447 26 G N -1.147 107.659 108.800 0.009 0.000 2.507 26 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 26 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 26 G C 1.906 176.807 174.900 0.001 0.000 1.119 26 G CA 1.472 46.575 45.100 0.006 0.000 0.751 26 G HN 0.497 nan 8.290 nan 0.000 0.574 27 S N 0.012 115.712 115.700 -0.000 0.000 2.368 27 S HA -0.054 4.416 4.470 0.000 0.000 0.224 27 S C 2.301 176.895 174.600 -0.009 0.000 1.029 27 S CA 0.983 59.180 58.200 -0.006 0.000 0.988 27 S CB -0.191 63.004 63.200 -0.008 0.000 0.838 27 S HN 0.245 nan 8.310 nan 0.000 0.462 28 I N 1.449 122.012 120.570 -0.010 0.000 2.614 28 I HA 0.033 4.203 4.170 0.000 0.000 0.258 28 I C 0.591 176.705 176.117 -0.006 0.000 1.189 28 I CA 1.028 62.321 61.300 -0.012 0.000 1.462 28 I CB -0.207 37.785 38.000 -0.013 0.000 1.092 28 I HN 0.288 nan 8.210 nan 0.000 0.442 29 I N 0.638 121.206 120.570 -0.003 0.000 3.004 29 I HA 0.300 4.470 4.170 0.000 0.000 0.328 29 I C 1.043 177.160 176.117 -0.001 0.000 1.296 29 I CA -0.631 60.669 61.300 -0.001 0.000 1.005 29 I CB -0.539 37.462 38.000 0.001 0.000 1.928 29 I HN 0.022 nan 8.210 nan 0.000 0.545 30 G N 2.391 111.190 108.800 -0.002 0.000 2.707 30 G HA2 -0.045 3.915 3.960 0.000 0.000 0.231 30 G HA3 -0.045 3.915 3.960 0.000 0.000 0.231 30 G C 0.214 175.114 174.900 -0.001 0.000 1.246 30 G CA -0.499 44.599 45.100 -0.002 0.000 0.852 30 G HN 0.691 nan 8.290 nan 0.000 0.584 31 K N 1.077 121.476 120.400 -0.001 0.000 2.365 31 K HA 0.042 4.362 4.320 0.000 0.000 0.268 31 K C 0.580 177.180 176.600 0.000 0.000 1.173 31 K CA 0.905 57.192 56.287 -0.000 0.000 1.204 31 K CB 0.161 32.661 32.500 -0.001 0.000 0.832 31 K HN 0.691 nan 8.250 nan 0.000 0.481 32 K N 1.059 121.459 120.400 0.001 0.000 3.505 32 K HA -0.147 4.173 4.320 0.000 0.000 0.255 32 K C 0.806 177.407 176.600 0.001 0.000 1.210 32 K CA 0.635 56.923 56.287 0.001 0.000 0.959 32 K CB -1.554 30.946 32.500 0.001 0.000 1.400 32 K HN 1.109 nan 8.250 nan 0.000 0.544 33 G N 1.184 109.984 108.800 0.001 0.000 2.184 33 G HA2 -0.282 3.679 3.960 0.000 0.000 0.206 33 G HA3 -0.282 3.679 3.960 0.000 0.000 0.206 33 G C 0.574 175.475 174.900 0.002 0.000 0.995 33 G CA 0.794 45.895 45.100 0.002 0.000 0.651 33 G HN 0.379 nan 8.290 nan 0.000 0.511 34 E N 1.785 121.986 120.200 0.001 0.000 2.077 34 E HA -0.078 4.272 4.350 0.000 0.000 0.193 34 E C 2.092 178.693 176.600 0.001 0.000 0.989 34 E CA 2.019 58.420 56.400 0.001 0.000 0.800 34 E CB -1.012 28.689 29.700 0.001 0.000 0.746 34 E HN 0.402 nan 8.360 nan 0.000 0.452 35 S N 0.772 116.471 115.700 -0.001 0.000 2.359 35 S HA -0.142 4.329 4.470 0.000 0.000 0.223 35 S C 2.217 176.816 174.600 -0.001 0.000 1.039 35 S CA 1.911 60.109 58.200 -0.003 0.000 1.042 35 S CB -0.470 62.727 63.200 -0.005 0.000 0.915 35 S HN 0.311 nan 8.310 nan 0.000 0.439 36 V N 1.873 121.788 119.914 0.001 0.000 2.295 36 V HA -0.193 3.928 4.120 0.000 0.000 0.246 36 V C 2.252 178.350 176.094 0.006 0.000 1.049 36 V CA 1.986 64.288 62.300 0.004 0.000 1.024 36 V CB -0.790 31.036 31.823 0.005 0.000 0.648 36 V HN 0.420 nan 8.190 nan 0.000 0.447 37 K N 0.039 120.443 120.400 0.005 0.000 2.228 37 K HA -0.236 4.084 4.320 0.000 0.000 0.205 37 K C 2.345 178.949 176.600 0.007 0.000 1.045 37 K CA 1.539 57.830 56.287 0.006 0.000 0.931 37 K CB -0.044 32.459 32.500 0.005 0.000 0.727 37 K HN 0.501 nan 8.250 nan 0.000 0.458 38 R N 0.225 120.728 120.500 0.006 0.000 2.054 38 R HA -0.025 4.316 4.340 0.000 0.000 0.223 38 R C 2.432 178.738 176.300 0.011 0.000 1.176 38 R CA 1.515 57.619 56.100 0.007 0.000 0.934 38 R CB -0.803 29.500 30.300 0.004 0.000 0.828 38 R HN 0.167 nan 8.270 nan 0.000 0.441 39 I N 1.244 121.820 120.570 0.010 0.000 2.147 39 I HA -0.391 3.780 4.170 0.000 0.000 0.245 39 I C 2.764 178.894 176.117 0.022 0.000 1.059 39 I CA 1.659 62.968 61.300 0.016 0.000 1.320 39 I CB -0.502 37.505 38.000 0.011 0.000 1.021 39 I HN 0.207 nan 8.210 nan 0.000 0.415 40 R N 0.812 121.323 120.500 0.018 0.000 2.082 40 R HA -0.158 4.182 4.340 0.000 0.000 0.228 40 R C 2.199 178.510 176.300 0.018 0.000 1.140 40 R CA 1.733 57.844 56.100 0.019 0.000 0.920 40 R CB -0.572 29.737 30.300 0.015 0.000 0.828 40 R HN 0.442 nan 8.270 nan 0.000 0.430 41 E N 0.209 120.418 120.200 0.014 0.000 2.331 41 E HA -0.173 4.177 4.350 0.000 0.000 0.199 41 E C 1.563 178.172 176.600 0.015 0.000 1.008 41 E CA 0.820 57.227 56.400 0.013 0.000 0.843 41 E CB 0.146 29.852 29.700 0.010 0.000 0.761 41 E HN 0.374 nan 8.360 nan 0.000 0.507 42 E N -0.774 119.437 120.200 0.018 0.000 2.413 42 E HA -0.012 4.338 4.350 0.000 0.000 0.203 42 E C 1.807 178.424 176.600 0.028 0.000 0.957 42 E CA 0.446 56.858 56.400 0.020 0.000 0.950 42 E CB 0.537 30.248 29.700 0.019 0.000 0.957 42 E HN 0.138 nan 8.360 nan 0.000 0.497 43 S N -1.397 114.324 115.700 0.034 0.000 2.497 43 S HA 0.187 4.657 4.470 0.000 0.000 0.218 43 S C 1.631 176.255 174.600 0.039 0.000 1.023 43 S CA 0.609 58.837 58.200 0.047 0.000 0.913 43 S CB 0.857 64.095 63.200 0.064 0.000 0.800 43 S HN 0.241 nan 8.310 nan 0.000 0.505 44 G N 1.223 110.041 108.800 0.030 0.000 2.159 44 G HA2 -0.099 3.861 3.960 0.000 0.000 0.256 44 G HA3 -0.099 3.861 3.960 0.000 0.000 0.256 44 G C 0.286 175.202 174.900 0.026 0.000 0.977 44 G CA 0.079 45.193 45.100 0.023 0.000 0.652 44 G HN 1.246 nan 8.290 nan 0.000 0.531 45 A N -0.451 122.390 122.820 0.035 0.000 2.304 45 A HA 0.786 5.106 4.320 0.000 0.000 0.271 45 A C 0.636 178.238 177.584 0.029 0.000 1.091 45 A CA 0.197 52.256 52.037 0.038 0.000 0.812 45 A CB 0.424 19.457 19.000 0.055 0.000 1.056 45 A HN 0.669 nan 8.150 nan 0.000 0.489 46 R N 0.696 121.212 120.500 0.027 0.000 2.196 46 R HA 0.507 4.847 4.340 0.000 0.000 0.340 46 R C -1.369 174.947 176.300 0.026 0.000 1.043 46 R CA 0.105 56.218 56.100 0.022 0.000 0.883 46 R CB -0.076 30.235 30.300 0.018 0.000 1.078 46 R HN 0.606 nan 8.270 nan 0.000 0.462 47 I N 3.761 124.345 120.570 0.024 0.000 2.406 47 I HA 0.314 4.484 4.170 0.000 0.000 0.290 47 I C -0.556 175.572 176.117 0.018 0.000 0.999 47 I CA -0.731 60.584 61.300 0.025 0.000 1.124 47 I CB 1.903 39.919 38.000 0.027 0.000 1.289 47 I HN 0.579 nan 8.210 nan 0.000 0.441 48 N N 7.132 125.842 118.700 0.018 0.000 2.258 48 N HA 0.618 5.358 4.740 0.000 0.000 0.299 48 N C -1.448 174.069 175.510 0.012 0.000 1.047 48 N CA -0.513 52.545 53.050 0.013 0.000 0.814 48 N CB 1.680 40.174 38.487 0.012 0.000 1.413 48 N HN 0.455 nan 8.380 nan 0.000 0.478 49 I N 2.236 122.811 120.570 0.009 0.000 2.495 49 I HA 0.239 4.410 4.170 0.000 0.000 0.277 49 I C 0.043 176.163 176.117 0.005 0.000 1.045 49 I CA -0.960 60.344 61.300 0.007 0.000 1.135 49 I CB 1.312 39.315 38.000 0.006 0.000 1.241 49 I HN 0.575 nan 8.210 nan 0.000 0.469 50 S N 4.905 120.607 115.700 0.004 0.000 2.737 50 S HA -0.011 4.459 4.470 0.000 0.000 0.315 50 S C 0.462 175.064 174.600 0.004 0.000 1.236 50 S CA -0.419 57.784 58.200 0.004 0.000 1.093 50 S CB 0.193 63.395 63.200 0.003 0.000 0.832 50 S HN 0.673 nan 8.310 nan 0.000 0.507 51 E N 3.059 123.261 120.200 0.004 0.000 3.218 51 E HA 0.530 4.881 4.350 0.000 0.000 0.265 51 E C 0.572 177.175 176.600 0.005 0.000 1.393 51 E CA -0.333 56.070 56.400 0.005 0.000 1.160 51 E CB -0.312 29.391 29.700 0.005 0.000 1.272 51 E HN 1.599 nan 8.360 nan 0.000 0.720 52 G N 0.742 109.546 108.800 0.005 0.000 3.153 52 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 52 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 52 G C -0.567 174.337 174.900 0.007 0.000 0.995 52 G CA -0.255 44.849 45.100 0.006 0.000 0.783 52 G HN 0.490 nan 8.290 nan 0.000 0.551 53 N N 0.157 118.862 118.700 0.008 0.000 2.657 53 N HA 0.112 4.852 4.740 0.000 0.000 0.308 53 N C 0.390 175.907 175.510 0.011 0.000 1.212 53 N CA 0.775 53.831 53.050 0.010 0.000 1.157 53 N CB 0.027 38.519 38.487 0.009 0.000 1.462 53 N HN 0.762 nan 8.380 nan 0.000 0.509 54 C N 2.381 121.688 119.300 0.013 0.000 2.341 54 C HA 0.402 4.862 4.460 0.000 0.000 0.338 54 C C -0.670 174.333 174.990 0.021 0.000 1.257 54 C CA -1.999 57.027 59.018 0.014 0.000 1.883 54 C CB 0.895 28.641 27.740 0.010 0.000 2.334 54 C HN 0.473 nan 8.230 nan 0.000 0.524 55 P HA -0.068 nan 4.420 nan 0.000 0.216 55 P C -0.029 177.304 177.300 0.055 0.000 1.150 55 P CA 1.575 64.703 63.100 0.047 0.000 0.837 55 P CB 0.175 31.904 31.700 0.048 0.000 0.786 56 E N 0.647 120.863 120.200 0.028 0.000 2.171 56 E HA 0.340 4.690 4.350 0.000 0.000 0.271 56 E C 0.183 176.778 176.600 -0.009 0.000 0.916 56 E CA -0.428 55.971 56.400 -0.002 0.000 0.774 56 E CB 1.929 31.623 29.700 -0.010 0.000 1.128 56 E HN 0.147 nan 8.360 nan 0.000 0.403 57 R N 2.495 122.983 120.500 -0.021 0.000 2.628 57 R HA 0.488 4.828 4.340 0.000 0.000 0.288 57 R C -0.091 176.197 176.300 -0.019 0.000 0.980 57 R CA -1.025 55.067 56.100 -0.013 0.000 0.891 57 R CB 1.617 31.914 30.300 -0.005 0.000 1.188 57 R HN 0.392 nan 8.270 nan 0.000 0.450 58 I N 3.861 124.425 120.570 -0.010 0.000 2.472 58 I HA 0.376 4.546 4.170 0.000 0.000 0.290 58 I C 0.596 176.713 176.117 -0.000 0.000 1.016 58 I CA -0.726 60.570 61.300 -0.007 0.000 1.348 58 I CB 0.582 38.581 38.000 -0.002 0.000 1.417 58 I HN 0.495 nan 8.210 nan 0.000 0.521 59 I N 4.835 125.408 120.570 0.005 0.000 2.410 59 I HA 0.246 4.416 4.170 0.000 0.000 0.286 59 I C -0.026 176.104 176.117 0.023 0.000 1.009 59 I CA -0.257 61.052 61.300 0.014 0.000 1.111 59 I CB 1.738 39.747 38.000 0.016 0.000 1.262 59 I HN 0.488 nan 8.210 nan 0.000 0.443 60 T N 7.131 121.698 114.554 0.022 0.000 2.837 60 T HA 0.639 4.989 4.350 0.000 0.000 0.285 60 T C -0.232 174.489 174.700 0.034 0.000 0.984 60 T CA -0.439 61.676 62.100 0.025 0.000 1.049 60 T CB 1.128 70.007 68.868 0.017 0.000 0.947 60 T HN 0.274 nan 8.240 nan 0.000 0.472 61 L N 2.912 124.160 121.223 0.042 0.000 2.356 61 L HA 0.616 4.956 4.340 0.000 0.000 0.277 61 L C -0.136 176.759 176.870 0.041 0.000 0.996 61 L CA -0.622 54.249 54.840 0.053 0.000 0.822 61 L CB 2.038 44.146 42.059 0.082 0.000 1.256 61 L HN 0.639 nan 8.230 nan 0.000 0.413 62 T N 1.716 116.292 114.554 0.037 0.000 2.991 62 T HA 0.810 5.160 4.350 0.000 0.000 0.303 62 T C -0.162 174.553 174.700 0.026 0.000 1.015 62 T CA -0.503 61.613 62.100 0.027 0.000 1.007 62 T CB 2.062 70.942 68.868 0.020 0.000 1.034 62 T HN 0.992 nan 8.240 nan 0.000 0.446 63 G N 3.593 112.405 108.800 0.021 0.000 2.362 63 G HA2 0.368 4.329 3.960 0.000 0.000 0.288 63 G HA3 0.368 4.329 3.960 0.000 0.000 0.288 63 G C -3.469 171.436 174.900 0.008 0.000 1.305 63 G CA -0.945 44.164 45.100 0.015 0.000 0.910 63 G HN 0.592 nan 8.290 nan 0.000 0.518 64 P HA 0.321 nan 4.420 nan 0.000 0.274 64 P C 1.191 178.470 177.300 -0.036 0.000 1.246 64 P CA 0.314 63.400 63.100 -0.024 0.000 0.795 64 P CB 0.543 32.223 31.700 -0.033 0.000 1.006 65 T N -0.148 114.357 114.554 -0.082 0.000 2.565 65 T HA -0.231 4.119 4.350 0.000 0.000 0.265 65 T C 1.566 176.134 174.700 -0.219 0.000 1.082 65 T CA 1.849 63.857 62.100 -0.152 0.000 1.173 65 T CB -1.046 67.651 68.868 -0.285 0.000 0.864 65 T HN 0.469 nan 8.240 nan 0.000 0.425 66 N N 1.357 119.880 118.700 -0.295 0.000 2.104 66 N HA -0.080 4.660 4.740 0.000 0.000 0.190 66 N C 2.207 177.723 175.510 0.010 0.000 1.024 66 N CA 1.452 54.366 53.050 -0.227 0.000 0.853 66 N CB -0.692 37.689 38.487 -0.176 0.000 1.008 66 N HN 0.479 nan 8.380 nan 0.000 0.424 67 A N 1.876 124.702 122.820 0.010 0.000 1.892 67 A HA -0.164 4.156 4.320 0.000 0.000 0.218 67 A C 2.166 179.819 177.584 0.114 0.000 1.188 67 A CA 1.171 53.241 52.037 0.055 0.000 0.631 67 A CB -0.534 18.485 19.000 0.031 0.000 0.822 67 A HN 0.142 nan 8.150 nan 0.000 0.447 68 I N -1.415 119.235 120.570 0.134 0.000 2.099 68 I HA -0.211 3.960 4.170 0.000 0.000 0.239 68 I C 2.333 178.632 176.117 0.303 0.000 1.066 68 I CA 1.284 62.697 61.300 0.189 0.000 1.324 68 I CB -1.894 36.208 38.000 0.170 0.000 1.037 68 I HN 0.281 nan 8.210 nan 0.000 0.401 69 F N 1.706 121.685 119.950 0.050 0.000 2.039 69 F HA -0.329 4.198 4.527 0.000 0.000 0.296 69 F C 2.618 178.504 175.800 0.143 0.000 1.119 69 F CA 1.853 59.907 58.000 0.088 0.000 1.211 69 F CB -1.060 37.967 39.000 0.046 0.000 0.956 69 F HN 0.138 nan 8.300 nan 0.000 0.496 70 K N -0.311 120.276 120.400 0.312 0.000 2.032 70 K HA -0.187 4.133 4.320 0.000 0.000 0.209 70 K C 2.293 178.979 176.600 0.144 0.000 1.048 70 K CA 1.499 57.897 56.287 0.185 0.000 0.927 70 K CB -0.782 31.794 32.500 0.127 0.000 0.712 70 K HN 0.297 nan 8.250 nan 0.000 0.441 71 A N 1.431 124.340 122.820 0.149 0.000 1.883 71 A HA -0.200 4.120 4.320 0.000 0.000 0.217 71 A C 2.045 179.705 177.584 0.127 0.000 1.186 71 A CA 1.366 53.473 52.037 0.116 0.000 0.624 71 A CB -0.767 18.301 19.000 0.113 0.000 0.822 71 A HN 0.328 nan 8.150 nan 0.000 0.444 72 F N 0.971 120.935 119.950 0.023 0.000 2.046 72 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 72 F C 2.620 178.404 175.800 -0.027 0.000 1.123 72 F CA 1.504 59.496 58.000 -0.015 0.000 1.199 72 F CB -0.703 38.266 39.000 -0.053 0.000 0.972 72 F HN 0.253 nan 8.300 nan 0.000 0.474 73 A N 0.411 123.265 122.820 0.057 0.000 1.917 73 A HA -0.254 4.066 4.320 0.000 0.000 0.219 73 A C 2.290 179.814 177.584 -0.100 0.000 1.182 73 A CA 2.231 54.239 52.037 -0.048 0.000 0.633 73 A CB -0.865 18.170 19.000 0.058 0.000 0.819 73 A HN 0.561 nan 8.150 nan 0.000 0.448 74 M N -1.020 118.551 119.600 -0.049 0.000 2.175 74 M HA -0.038 4.442 4.480 0.000 0.000 0.264 74 M C 2.100 178.345 176.300 -0.092 0.000 1.063 74 M CA 1.266 56.536 55.300 -0.049 0.000 1.119 74 M CB -0.501 32.092 32.600 -0.011 0.000 1.377 74 M HN 0.384 nan 8.290 nan 0.000 0.415 75 I N 0.532 121.024 120.570 -0.130 0.000 2.127 75 I HA -0.314 3.856 4.170 0.000 0.000 0.241 75 I C 2.339 178.322 176.117 -0.224 0.000 1.075 75 I CA 1.043 62.245 61.300 -0.163 0.000 1.334 75 I CB -0.408 37.484 38.000 -0.180 0.000 1.040 75 I HN 0.213 nan 8.210 nan 0.000 0.405 76 I N 0.727 121.072 120.570 -0.375 0.000 2.113 76 I HA -0.358 3.812 4.170 0.000 0.000 0.242 76 I C 2.226 178.235 176.117 -0.181 0.000 1.064 76 I CA 1.947 63.041 61.300 -0.344 0.000 1.320 76 I CB -1.568 36.163 38.000 -0.450 0.000 1.028 76 I HN 0.271 nan 8.210 nan 0.000 0.406 77 D N 0.688 121.003 120.400 -0.141 0.000 2.149 77 D HA -0.177 4.463 4.640 0.000 0.000 0.198 77 D C 2.227 178.487 176.300 -0.067 0.000 0.990 77 D CA 1.015 54.965 54.000 -0.083 0.000 0.839 77 D CB -0.037 40.727 40.800 -0.059 0.000 0.948 77 D HN 0.059 nan 8.370 nan 0.000 0.460 78 K N 0.137 120.494 120.400 -0.072 0.000 2.057 78 K HA -0.016 4.304 4.320 0.000 0.000 0.207 78 K C 2.154 178.724 176.600 -0.049 0.000 1.049 78 K CA 0.645 56.900 56.287 -0.052 0.000 0.931 78 K CB -0.450 32.020 32.500 -0.049 0.000 0.714 78 K HN 0.268 nan 8.250 nan 0.000 0.440 79 L N 0.253 121.437 121.223 -0.065 0.000 2.109 79 L HA -0.036 4.304 4.340 0.000 0.000 0.207 79 L C 2.464 179.308 176.870 -0.044 0.000 1.086 79 L CA 0.882 55.692 54.840 -0.051 0.000 0.760 79 L CB -0.510 41.512 42.059 -0.062 0.000 0.910 79 L HN 0.242 nan 8.230 nan 0.000 0.437 80 E N 1.747 121.914 120.200 -0.055 0.000 2.097 80 E HA -0.269 4.082 4.350 0.000 0.000 0.196 80 E C 1.337 177.918 176.600 -0.031 0.000 1.000 80 E CA 1.761 58.134 56.400 -0.044 0.000 0.804 80 E CB 0.033 29.703 29.700 -0.050 0.000 0.740 80 E HN 0.689 nan 8.360 nan 0.000 0.454 81 E N -0.198 119.984 120.200 -0.030 0.000 2.296 81 E HA -0.014 4.336 4.350 0.000 0.000 0.196 81 E C -0.348 176.241 176.600 -0.018 0.000 1.143 81 E CA 0.076 56.463 56.400 -0.022 0.000 1.145 81 E CB 0.257 29.944 29.700 -0.020 0.000 1.215 81 E HN 0.086 nan 8.360 nan 0.000 0.447 82 D N 1.314 121.703 120.400 -0.018 0.000 2.760 82 D HA 0.231 4.871 4.640 0.000 0.000 0.314 82 D C -0.398 175.895 176.300 -0.012 0.000 1.464 82 D CA -0.198 53.794 54.000 -0.014 0.000 0.797 82 D CB 0.507 41.299 40.800 -0.013 0.000 1.149 82 D HN 0.287 nan 8.370 nan 0.000 0.455 83 I N 1.111 121.674 120.570 -0.013 0.000 2.388 83 I HA 0.301 4.471 4.170 0.000 0.000 0.281 83 I C 0.091 176.201 176.117 -0.011 0.000 1.046 83 I CA -0.251 61.042 61.300 -0.012 0.000 1.187 83 I CB 0.765 38.758 38.000 -0.011 0.000 1.351 83 I HN -0.171 nan 8.210 nan 0.000 0.472 84 N N 0.000 118.693 118.700 -0.011 0.000 1.763 84 N HA 0.000 4.740 4.740 0.000 0.000 0.220 84 N CA 0.000 53.042 53.050 -0.012 0.000 0.885 84 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 84 N HN 0.000 nan 8.380 nan 0.000 0.667