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 2dys_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 2.052 124.870 122.820 -0.002 0.000 2.346 3 A HA 0.808 5.128 4.320 0.000 0.000 0.252 3 A C -0.281 177.301 177.584 -0.003 0.000 1.089 3 A CA -0.376 51.659 52.037 -0.002 0.000 0.797 3 A CB 0.101 19.100 19.000 -0.002 0.000 1.047 3 A HN 0.753 nan 8.150 nan 0.000 0.494 4 L N 0.630 121.851 121.223 -0.003 0.000 2.317 4 L HA 0.575 4.915 4.340 0.000 0.000 0.281 4 L C 0.719 177.587 176.870 -0.004 0.000 1.024 4 L CA -0.574 54.264 54.840 -0.004 0.000 0.810 4 L CB 1.631 43.687 42.059 -0.004 0.000 1.240 4 L HN 0.806 nan 8.230 nan 0.000 0.427 5 A N 2.953 125.771 122.820 -0.004 0.000 2.407 5 A HA 0.189 4.509 4.320 0.000 0.000 0.248 5 A C 0.024 177.605 177.584 -0.005 0.000 1.082 5 A CA -0.282 51.753 52.037 -0.004 0.000 0.785 5 A CB 0.262 19.259 19.000 -0.004 0.000 1.020 5 A HN 0.730 nan 8.150 nan 0.000 0.489 6 K N 3.101 123.499 120.400 -0.004 0.000 2.383 6 K HA 0.246 4.566 4.320 0.000 0.000 0.286 6 K C -1.859 174.738 176.600 -0.005 0.000 1.051 6 K CA -1.007 55.277 56.287 -0.004 0.000 0.974 6 K CB 0.292 32.789 32.500 -0.003 0.000 0.968 6 K HN 0.664 nan 8.250 nan 0.000 0.475 7 P HA 0.093 nan 4.420 nan 0.000 0.284 7 P C -0.955 176.340 177.300 -0.007 0.000 1.292 7 P CA -0.663 62.433 63.100 -0.008 0.000 0.800 7 P CB 0.624 32.319 31.700 -0.010 0.000 1.188 8 Q N 0.382 120.177 119.800 -0.009 0.000 2.297 8 Q HA 0.174 4.514 4.340 0.000 0.000 0.267 8 Q C 0.263 176.259 176.000 -0.007 0.000 1.006 8 Q CA 0.563 56.361 55.803 -0.007 0.000 0.896 8 Q CB 0.978 29.711 28.738 -0.009 0.000 1.186 8 Q HN 0.440 nan 8.270 nan 0.000 0.392 9 M N 2.663 122.260 119.600 -0.005 0.000 2.300 9 M HA 0.199 4.679 4.480 0.000 0.000 0.313 9 M C -0.095 176.204 176.300 -0.003 0.000 0.988 9 M CA 0.212 55.510 55.300 -0.004 0.000 1.012 9 M CB 0.869 33.467 32.600 -0.004 0.000 1.586 9 M HN 0.215 nan 8.290 nan 0.000 0.562 10 R N -0.086 120.413 120.500 -0.001 0.000 2.732 10 R HA 0.649 4.989 4.340 0.000 0.000 0.278 10 R C 0.687 176.989 176.300 0.002 0.000 0.976 10 R CA -0.495 55.605 56.100 0.000 0.000 0.963 10 R CB 0.874 31.175 30.300 0.001 0.000 1.150 10 R HN 0.204 nan 8.270 nan 0.000 0.478 11 G N 1.493 110.296 108.800 0.004 0.000 2.341 11 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 11 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 11 G C 0.530 175.436 174.900 0.010 0.000 1.021 11 G CA 0.411 45.516 45.100 0.008 0.000 0.905 11 G HN 0.579 nan 8.290 nan 0.000 0.508 12 L N -1.403 119.824 121.223 0.006 0.000 2.093 12 L HA 0.022 4.362 4.340 0.000 0.000 0.208 12 L C 2.806 179.684 176.870 0.014 0.000 1.085 12 L CA 1.346 56.189 54.840 0.005 0.000 0.755 12 L CB -0.381 41.677 42.059 -0.002 0.000 0.904 12 L HN 0.405 nan 8.230 nan 0.000 0.435 13 L N 0.082 121.314 121.223 0.015 0.000 2.044 13 L HA -0.080 4.260 4.340 0.000 0.000 0.205 13 L C 2.648 179.539 176.870 0.035 0.000 1.075 13 L CA 1.815 56.668 54.840 0.021 0.000 0.747 13 L CB -0.507 41.560 42.059 0.013 0.000 0.903 13 L HN 0.126 nan 8.230 nan 0.000 0.435 14 A N -0.301 122.537 122.820 0.030 0.000 1.933 14 A HA -0.213 4.107 4.320 0.000 0.000 0.218 14 A C 2.486 180.103 177.584 0.054 0.000 1.175 14 A CA 1.580 53.639 52.037 0.037 0.000 0.628 14 A CB -0.701 18.314 19.000 0.025 0.000 0.814 14 A HN 0.475 nan 8.150 nan 0.000 0.444 15 R N 0.207 120.737 120.500 0.049 0.000 2.073 15 R HA -0.126 4.214 4.340 0.000 0.000 0.234 15 R C 2.279 178.642 176.300 0.105 0.000 1.134 15 R CA 1.873 58.009 56.100 0.060 0.000 0.952 15 R CB -0.575 29.744 30.300 0.030 0.000 0.850 15 R HN 0.573 nan 8.270 nan 0.000 0.433 16 R N 0.490 121.050 120.500 0.101 0.000 2.092 16 R HA -0.136 4.204 4.340 0.000 0.000 0.231 16 R C 2.422 178.895 176.300 0.289 0.000 1.119 16 R CA 1.296 57.506 56.100 0.182 0.000 0.970 16 R CB -0.336 30.037 30.300 0.122 0.000 0.864 16 R HN 0.248 nan 8.270 nan 0.000 0.440 17 L N 1.443 122.768 121.223 0.170 0.000 1.994 17 L HA -0.174 4.166 4.340 0.000 0.000 0.208 17 L C 2.595 179.560 176.870 0.159 0.000 1.071 17 L CA 1.914 56.840 54.840 0.145 0.000 0.745 17 L CB -0.701 41.404 42.059 0.077 0.000 0.892 17 L HN 0.104 nan 8.230 nan 0.000 0.431 18 R N -1.302 119.274 120.500 0.127 0.000 2.112 18 R HA -0.291 4.049 4.340 0.000 0.000 0.242 18 R C 2.413 178.781 176.300 0.113 0.000 1.137 18 R CA 2.400 58.557 56.100 0.096 0.000 0.944 18 R CB -0.822 29.526 30.300 0.080 0.000 0.857 18 R HN 0.447 nan 8.270 nan 0.000 0.435 19 F N 0.748 120.708 119.950 0.017 0.000 2.069 19 F HA -0.257 4.270 4.527 0.000 0.000 0.298 19 F C 2.008 177.762 175.800 -0.077 0.000 1.113 19 F CA 2.389 60.358 58.000 -0.052 0.000 1.214 19 F CB -0.299 38.636 39.000 -0.108 0.000 0.978 19 F HN 0.211 nan 8.300 nan 0.000 0.474 20 H N -0.819 118.349 119.070 0.164 0.000 2.470 20 H HA -0.040 4.516 4.556 0.000 0.000 0.289 20 H C 2.228 177.553 175.328 -0.004 0.000 1.033 20 H CA 1.186 57.270 56.048 0.060 0.000 1.331 20 H CB -0.053 29.796 29.762 0.145 0.000 1.414 20 H HN 0.189 nan 8.280 nan 0.000 0.545 21 I N 0.035 120.676 120.570 0.118 0.000 2.315 21 I HA -0.193 3.977 4.170 0.000 0.000 0.248 21 I C 2.102 178.243 176.117 0.040 0.000 1.117 21 I CA 0.893 62.233 61.300 0.067 0.000 1.404 21 I CB -0.644 37.380 38.000 0.041 0.000 1.071 21 I HN 0.156 nan 8.210 nan 0.000 0.419 22 V N 0.983 120.884 119.914 -0.022 0.000 2.358 22 V HA -0.175 3.945 4.120 0.000 0.000 0.246 22 V C 2.631 178.723 176.094 -0.003 0.000 1.047 22 V CA 1.950 64.236 62.300 -0.022 0.000 1.035 22 V CB -1.256 30.503 31.823 -0.108 0.000 0.658 22 V HN 0.487 nan 8.190 nan 0.000 0.452 23 G N -0.376 108.336 108.800 -0.147 0.000 2.421 23 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 23 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 23 G C 1.797 176.690 174.900 -0.013 0.000 1.171 23 G CA 1.051 46.067 45.100 -0.140 0.000 0.775 23 G HN 0.603 nan 8.290 nan 0.000 0.543 24 A N 0.408 123.252 122.820 0.039 0.000 1.940 24 A HA -0.027 4.293 4.320 0.000 0.000 0.219 24 A C 2.176 179.816 177.584 0.093 0.000 1.176 24 A CA 1.788 53.861 52.037 0.060 0.000 0.631 24 A CB -0.580 18.463 19.000 0.073 0.000 0.814 24 A HN 0.462 nan 8.150 nan 0.000 0.446 25 F N 0.347 120.281 119.950 -0.026 0.000 2.102 25 F HA -0.199 4.328 4.527 0.000 0.000 0.298 25 F C 2.233 178.027 175.800 -0.009 0.000 1.105 25 F CA 2.013 60.003 58.000 -0.015 0.000 1.239 25 F CB -0.278 38.707 39.000 -0.024 0.000 0.991 25 F HN 0.106 nan 8.300 nan 0.000 0.474 26 M N 0.085 119.635 119.600 -0.085 0.000 2.080 26 M HA -0.169 4.311 4.480 0.000 0.000 0.260 26 M C 2.273 178.485 176.300 -0.146 0.000 1.068 26 M CA 1.364 56.556 55.300 -0.179 0.000 1.109 26 M CB -1.700 30.860 32.600 -0.067 0.000 1.342 26 M HN 0.102 nan 8.290 nan 0.000 0.405 27 V N -0.115 119.756 119.914 -0.072 0.000 2.407 27 V HA -0.219 3.901 4.120 0.000 0.000 0.248 27 V C 2.518 178.612 176.094 0.000 0.000 1.055 27 V CA 1.757 64.037 62.300 -0.032 0.000 1.049 27 V CB -0.889 30.921 31.823 -0.022 0.000 0.662 27 V HN 0.439 nan 8.190 nan 0.000 0.455 28 S N 0.106 115.785 115.700 -0.034 0.000 2.368 28 S HA -0.145 4.325 4.470 0.000 0.000 0.225 28 S C 1.857 176.470 174.600 0.020 0.000 1.030 28 S CA 1.393 59.603 58.200 0.018 0.000 0.999 28 S CB -0.319 62.873 63.200 -0.012 0.000 0.844 28 S HN 0.358 nan 8.310 nan 0.000 0.459 29 L N 1.406 122.534 121.223 -0.159 0.000 2.056 29 L HA 0.044 4.384 4.340 0.000 0.000 0.207 29 L C 2.595 179.433 176.870 -0.053 0.000 1.078 29 L CA 1.680 56.420 54.840 -0.167 0.000 0.749 29 L CB -1.492 40.361 42.059 -0.344 0.000 0.901 29 L HN 0.381 nan 8.230 nan 0.000 0.433 30 G N -1.503 107.280 108.800 -0.028 0.000 2.418 30 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 30 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 30 G C 1.694 176.659 174.900 0.108 0.000 1.158 30 G CA 0.721 45.831 45.100 0.017 0.000 0.771 30 G HN 0.391 nan 8.290 nan 0.000 0.545 31 F N 2.226 122.186 119.950 0.016 0.000 2.146 31 F HA 0.136 4.663 4.527 0.000 0.000 0.298 31 F C 2.768 178.692 175.800 0.207 0.000 1.096 31 F CA 1.326 59.391 58.000 0.108 0.000 1.275 31 F CB -0.067 38.962 39.000 0.047 0.000 1.008 31 F HN 0.228 nan 8.300 nan 0.000 0.480 32 A N 0.046 122.871 122.820 0.008 0.000 1.865 32 A HA -0.207 4.113 4.320 0.000 0.000 0.217 32 A C 2.184 179.744 177.584 -0.040 0.000 1.191 32 A CA 2.475 54.471 52.037 -0.068 0.000 0.623 32 A CB -1.532 17.472 19.000 0.007 0.000 0.826 32 A HN 0.440 nan 8.150 nan 0.000 0.444 33 T N -0.696 113.858 114.554 0.000 0.000 2.665 33 T HA -0.210 4.140 4.350 0.000 0.000 0.268 33 T C 1.618 176.342 174.700 0.039 0.000 1.035 33 T CA 1.874 63.980 62.100 0.009 0.000 1.151 33 T CB -0.472 68.390 68.868 -0.010 0.000 0.862 33 T HN 0.527 nan 8.240 nan 0.000 0.438 34 F N 0.507 120.398 119.950 -0.099 0.000 2.102 34 F HA -0.114 4.413 4.527 0.000 0.000 0.298 34 F C 2.206 178.022 175.800 0.026 0.000 1.105 34 F CA 1.067 59.040 58.000 -0.045 0.000 1.239 34 F CB -0.583 38.397 39.000 -0.034 0.000 0.991 34 F HN 0.167 nan 8.300 nan 0.000 0.474 35 Y N 1.518 121.645 120.300 -0.287 0.000 2.128 35 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 35 Y C 1.683 177.430 175.900 -0.255 0.000 1.154 35 Y CA 1.930 59.785 58.100 -0.408 0.000 1.149 35 Y CB -0.462 37.654 38.460 -0.573 0.000 0.976 35 Y HN -0.040 nan 8.280 nan 0.000 0.505 36 K N -0.412 119.990 120.400 0.003 0.000 3.077 36 K HA 0.006 4.326 4.320 0.000 0.000 0.269 36 K C -0.138 176.469 176.600 0.012 0.000 0.973 36 K CA 0.481 56.772 56.287 0.006 0.000 1.162 36 K CB -0.430 32.102 32.500 0.054 0.000 1.079 36 K HN 0.474 nan 8.250 nan 0.000 0.456 37 F N -2.282 117.495 119.950 -0.288 0.000 1.992 37 F HA 0.230 4.757 4.527 -0.000 0.000 0.291 37 F C 1.212 176.800 175.800 -0.353 0.000 0.983 37 F CA 0.040 57.885 58.000 -0.259 0.000 1.181 37 F CB -0.075 38.799 39.000 -0.210 0.000 1.419 37 F HN -0.113 nan 8.300 nan 0.000 0.616 38 A N 0.222 122.674 122.820 -0.614 0.000 2.208 38 A HA 0.458 4.778 4.320 0.000 0.000 0.209 38 A C 1.202 178.413 177.584 -0.621 0.000 1.161 38 A CA 1.663 53.224 52.037 -0.794 0.000 0.782 38 A CB -0.392 18.083 19.000 -0.874 0.000 0.816 38 A HN 0.301 nan 8.150 nan 0.000 0.477 39 V N -2.338 117.194 119.914 -0.636 0.000 3.442 39 V HA 0.172 4.292 4.120 0.000 0.000 0.205 39 V C 2.568 178.414 176.094 -0.412 0.000 1.320 39 V CA 0.673 62.617 62.300 -0.593 0.000 1.306 39 V CB -0.758 30.452 31.823 -1.023 0.000 1.267 39 V HN 0.357 nan 8.190 nan 0.000 0.538 40 A N 0.207 122.793 122.820 -0.391 0.000 1.835 40 A HA -0.190 4.130 4.320 0.000 0.000 0.215 40 A C 2.016 179.520 177.584 -0.133 0.000 1.199 40 A CA 2.023 53.958 52.037 -0.171 0.000 0.615 40 A CB -0.581 18.382 19.000 -0.061 0.000 0.838 40 A HN 0.485 nan 8.150 nan 0.000 0.444 41 E N -0.252 119.864 120.200 -0.140 0.000 2.077 41 E HA -0.200 4.150 4.350 0.000 0.000 0.193 41 E C 1.999 178.512 176.600 -0.144 0.000 0.989 41 E CA 1.397 57.730 56.400 -0.112 0.000 0.800 41 E CB -0.345 29.305 29.700 -0.084 0.000 0.746 41 E HN 0.693 nan 8.360 nan 0.000 0.452 42 K N 0.823 121.080 120.400 -0.240 0.000 2.020 42 K HA -0.233 4.087 4.320 0.000 0.000 0.212 42 K C 2.283 178.816 176.600 -0.112 0.000 1.050 42 K CA 1.781 57.932 56.287 -0.226 0.000 0.929 42 K CB -0.060 32.257 32.500 -0.305 0.000 0.714 42 K HN -0.126 nan 8.250 nan 0.000 0.443 43 R N 1.020 121.469 120.500 -0.085 0.000 2.091 43 R HA -0.106 4.234 4.340 0.000 0.000 0.238 43 R C 1.987 178.367 176.300 0.133 0.000 1.136 43 R CA 1.902 58.022 56.100 0.034 0.000 0.959 43 R CB 0.007 30.305 30.300 -0.004 0.000 0.856 43 R HN 0.161 nan 8.270 nan 0.000 0.437 44 K N -0.111 120.317 120.400 0.046 0.000 2.097 44 K HA -0.143 4.177 4.320 0.000 0.000 0.205 44 K C 2.068 178.727 176.600 0.098 0.000 1.050 44 K CA 1.499 57.829 56.287 0.072 0.000 0.938 44 K CB -0.068 32.443 32.500 0.019 0.000 0.718 44 K HN 0.126 nan 8.250 nan 0.000 0.442 45 K N 0.906 121.330 120.400 0.040 0.000 2.062 45 K HA -0.059 4.261 4.320 0.000 0.000 0.205 45 K C 2.118 178.739 176.600 0.036 0.000 1.051 45 K CA 0.992 57.296 56.287 0.028 0.000 0.941 45 K CB -0.046 32.442 32.500 -0.019 0.000 0.719 45 K HN 0.088 nan 8.250 nan 0.000 0.440 46 A N 0.401 123.229 122.820 0.012 0.000 1.908 46 A HA -0.195 4.125 4.320 0.000 0.000 0.218 46 A C 1.933 179.456 177.584 -0.102 0.000 1.181 46 A CA 1.485 53.485 52.037 -0.061 0.000 0.627 46 A CB -0.910 18.017 19.000 -0.122 0.000 0.818 46 A HN 0.438 nan 8.150 nan 0.000 0.445 47 Y N -0.379 119.936 120.300 0.024 0.000 2.163 47 Y HA -0.020 4.530 4.550 0.000 0.000 0.288 47 Y C 2.948 178.975 175.900 0.212 0.000 1.136 47 Y CA 1.042 59.203 58.100 0.101 0.000 1.147 47 Y CB -0.508 38.013 38.460 0.101 0.000 0.987 47 Y HN 0.326 nan 8.280 nan 0.000 0.509 48 A N 0.040 123.023 122.820 0.271 0.000 1.902 48 A HA -0.196 4.124 4.320 0.000 0.000 0.217 48 A C 1.832 179.513 177.584 0.162 0.000 1.181 48 A CA 2.108 54.270 52.037 0.208 0.000 0.623 48 A CB -0.738 18.341 19.000 0.131 0.000 0.818 48 A HN 0.358 nan 8.150 nan 0.000 0.443 49 D N -1.211 119.252 120.400 0.104 0.000 2.117 49 D HA -0.112 4.528 4.640 0.000 0.000 0.197 49 D C 1.603 177.934 176.300 0.052 0.000 0.987 49 D CA 1.173 55.208 54.000 0.058 0.000 0.829 49 D CB -0.428 40.386 40.800 0.023 0.000 0.961 49 D HN 0.470 nan 8.370 nan 0.000 0.460 50 F N 0.183 120.055 119.950 -0.130 0.000 2.075 50 F HA -0.229 4.298 4.527 0.000 0.000 0.297 50 F C 1.884 177.564 175.800 -0.200 0.000 1.113 50 F CA 1.488 59.333 58.000 -0.257 0.000 1.218 50 F CB -0.432 38.250 39.000 -0.530 0.000 0.984 50 F HN -0.009 nan 8.300 nan 0.000 0.472 51 Y N -0.160 120.240 120.300 0.167 0.000 2.583 51 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 51 Y C 2.410 178.362 175.900 0.087 0.000 1.157 51 Y CA 0.499 58.670 58.100 0.118 0.000 1.315 51 Y CB -0.374 38.194 38.460 0.180 0.000 1.021 51 Y HN 0.053 nan 8.280 nan 0.000 0.536 52 R N 1.018 121.621 120.500 0.171 0.000 2.080 52 R HA -0.134 4.206 4.340 0.000 0.000 0.236 52 R C 0.389 176.736 176.300 0.078 0.000 1.137 52 R CA 1.929 58.094 56.100 0.109 0.000 0.943 52 R CB -0.027 30.311 30.300 0.062 0.000 0.846 52 R HN 0.154 nan 8.270 nan 0.000 0.431 53 N N -0.274 118.446 118.700 0.033 0.000 2.480 53 N HA -0.010 4.730 4.740 0.000 0.000 0.281 53 N C -1.541 173.962 175.510 -0.012 0.000 1.381 53 N CA -0.249 52.806 53.050 0.007 0.000 0.903 53 N CB 0.749 39.224 38.487 -0.020 0.000 1.274 53 N HN 0.178 nan 8.380 nan 0.000 0.505 54 Y N 1.738 121.970 120.300 -0.114 0.000 2.377 54 Y HA 0.197 4.747 4.550 0.000 0.000 0.330 54 Y C -0.190 175.682 175.900 -0.046 0.000 1.108 54 Y CA -0.407 57.590 58.100 -0.173 0.000 1.308 54 Y CB 0.608 38.974 38.460 -0.156 0.000 1.216 54 Y HN -0.031 nan 8.280 nan 0.000 0.518 55 D N 3.712 123.737 120.400 -0.624 0.000 2.461 55 D HA 0.139 4.779 4.640 0.000 0.000 0.240 55 D C 0.629 176.487 176.300 -0.737 0.000 1.094 55 D CA -0.019 53.691 54.000 -0.483 0.000 0.868 55 D CB 1.095 41.748 40.800 -0.244 0.000 1.062 55 D HN 0.653 nan 8.370 nan 0.000 0.530 56 S N 3.555 118.861 115.700 -0.657 0.000 2.399 56 S HA -0.169 4.301 4.470 0.000 0.000 0.231 56 S C 1.851 176.411 174.600 -0.067 0.000 1.022 56 S CA 0.406 58.385 58.200 -0.369 0.000 0.983 56 S CB -0.104 63.089 63.200 -0.013 0.000 0.803 56 S HN 0.431 nan 8.310 nan 0.000 0.480 57 M N 1.831 121.402 119.600 -0.050 0.000 2.132 57 M HA 0.083 4.563 4.480 0.000 0.000 0.263 57 M C 2.310 178.674 176.300 0.107 0.000 1.065 57 M CA 1.477 56.821 55.300 0.073 0.000 1.122 57 M CB -1.050 31.568 32.600 0.031 0.000 1.365 57 M HN 0.480 nan 8.290 nan 0.000 0.411 58 K N 0.053 120.446 120.400 -0.013 0.000 2.057 58 K HA -0.218 4.102 4.320 0.000 0.000 0.207 58 K C 1.696 178.299 176.600 0.006 0.000 1.049 58 K CA 1.811 58.087 56.287 -0.018 0.000 0.931 58 K CB -0.093 32.362 32.500 -0.074 0.000 0.714 58 K HN 0.113 nan 8.250 nan 0.000 0.440 59 D N 0.141 120.537 120.400 -0.007 0.000 2.097 59 D HA -0.211 4.429 4.640 0.000 0.000 0.195 59 D C 1.781 178.185 176.300 0.172 0.000 0.989 59 D CA 1.139 55.191 54.000 0.088 0.000 0.827 59 D CB -0.264 40.632 40.800 0.160 0.000 0.966 59 D HN 0.297 nan 8.370 nan 0.000 0.456 60 F N 1.031 121.047 119.950 0.111 0.000 2.095 60 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 60 F C 2.236 178.157 175.800 0.202 0.000 1.104 60 F CA 1.637 59.756 58.000 0.197 0.000 1.232 60 F CB -0.169 38.887 39.000 0.094 0.000 0.987 60 F HN -0.113 nan 8.300 nan 0.000 0.475 61 E N 0.740 120.868 120.200 -0.120 0.000 2.085 61 E HA -0.226 4.124 4.350 0.000 0.000 0.194 61 E C 2.058 178.541 176.600 -0.196 0.000 0.994 61 E CA 1.956 58.219 56.400 -0.229 0.000 0.801 61 E CB -0.279 29.410 29.700 -0.019 0.000 0.743 61 E HN 0.606 nan 8.360 nan 0.000 0.453 62 E N -0.625 119.516 120.200 -0.097 0.000 2.110 62 E HA -0.188 4.162 4.350 0.000 0.000 0.193 62 E C 2.110 178.642 176.600 -0.112 0.000 0.988 62 E CA 1.278 57.631 56.400 -0.077 0.000 0.804 62 E CB -0.139 29.541 29.700 -0.033 0.000 0.745 62 E HN 0.340 nan 8.360 nan 0.000 0.458 63 M N 0.013 119.540 119.600 -0.121 0.000 2.132 63 M HA -0.131 4.349 4.480 0.000 0.000 0.263 63 M C 2.495 178.613 176.300 -0.303 0.000 1.065 63 M CA 1.208 56.377 55.300 -0.218 0.000 1.122 63 M CB -0.201 32.294 32.600 -0.175 0.000 1.365 63 M HN -0.007 nan 8.290 nan 0.000 0.411 64 R N 1.045 121.409 120.500 -0.226 0.000 2.073 64 R HA -0.148 4.192 4.340 0.000 0.000 0.234 64 R C 1.957 178.191 176.300 -0.111 0.000 1.134 64 R CA 1.629 57.656 56.100 -0.122 0.000 0.952 64 R CB -0.025 30.049 30.300 -0.376 0.000 0.850 64 R HN 0.260 nan 8.270 nan 0.000 0.433 65 K N -0.265 120.057 120.400 -0.129 0.000 2.147 65 K HA -0.081 4.239 4.320 0.000 0.000 0.205 65 K C 1.862 178.414 176.600 -0.080 0.000 1.049 65 K CA 1.279 57.516 56.287 -0.084 0.000 0.936 65 K CB -0.030 32.427 32.500 -0.073 0.000 0.722 65 K HN 0.238 nan 8.250 nan 0.000 0.446 66 A N 0.352 123.106 122.820 -0.109 0.000 2.119 66 A HA 0.109 4.429 4.320 0.000 0.000 0.216 66 A C 1.413 178.932 177.584 -0.109 0.000 1.152 66 A CA 0.970 52.944 52.037 -0.107 0.000 0.708 66 A CB -0.373 18.550 19.000 -0.129 0.000 0.805 66 A HN 0.400 nan 8.150 nan 0.000 0.460 67 G N -0.113 108.617 108.800 -0.117 0.000 2.171 67 G HA2 -0.284 3.676 3.960 0.000 0.000 0.238 67 G HA3 -0.284 3.676 3.960 0.000 0.000 0.238 67 G C 0.716 175.540 174.900 -0.125 0.000 1.039 67 G CA 0.528 45.578 45.100 -0.085 0.000 0.759 67 G HN 1.278 nan 8.290 nan 0.000 0.501 68 I N -3.441 116.962 120.570 -0.278 0.000 2.716 68 I HA 0.429 4.599 4.170 0.000 0.000 0.259 68 I C 1.263 177.222 176.117 -0.263 0.000 1.172 68 I CA -0.152 60.949 61.300 -0.331 0.000 1.478 68 I CB -0.031 37.675 38.000 -0.489 0.000 1.104 68 I HN 0.080 nan 8.210 nan 0.000 0.439 69 F N 1.678 121.637 119.950 0.015 0.000 2.389 69 F HA 0.272 4.799 4.527 -0.000 0.000 0.337 69 F C 1.642 177.467 175.800 0.041 0.000 1.112 69 F CA -0.319 57.710 58.000 0.048 0.000 1.192 69 F CB 0.849 39.904 39.000 0.090 0.000 1.185 69 F HN -0.066 nan 8.300 nan 0.000 0.552 70 Q N 0.557 120.526 119.800 0.282 0.000 2.297 70 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 70 Q C 1.946 178.026 176.000 0.133 0.000 0.931 70 Q CA 1.139 57.036 55.803 0.157 0.000 0.885 70 Q CB 0.229 29.039 28.738 0.119 0.000 0.991 70 Q HN 0.801 nan 8.270 nan 0.000 0.498 71 S N -0.875 114.908 115.700 0.139 0.000 2.524 71 S HA 0.322 4.792 4.470 0.000 0.000 0.216 71 S C 0.575 175.224 174.600 0.082 0.000 0.987 71 S CA -0.054 58.191 58.200 0.076 0.000 0.909 71 S CB 0.730 63.943 63.200 0.023 0.000 0.781 71 S HN 0.178 nan 8.310 nan 0.000 0.521 72 A N 1.689 124.599 122.820 0.150 0.000 2.410 72 A HA 0.704 5.024 4.320 0.000 0.000 0.289 72 A C -0.232 177.473 177.584 0.201 0.000 1.200 72 A CA -0.800 51.346 52.037 0.181 0.000 0.751 72 A CB 0.991 20.147 19.000 0.259 0.000 1.161 72 A HN 0.094 nan 8.150 nan 0.000 0.459 73 K N 0.000 120.476 120.400 0.127 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.341 56.287 0.090 0.000 0.838 73 K CB 0.000 32.538 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543