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 2obp_1_B DATA FIRST_RESID 12 DATA SEQUENCE GIDPAIVEVL LVLREAGIEN GATPWSLPKI AKRAQLPXSV LRRVLTQLQA DATA SEQUENCE AGLADVSVEA DGRGHASLTQ EGAALAAQLF P 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.914 174.900 0.024 0.000 0.946 12 G CA 0.000 45.111 45.100 0.018 0.000 0.502 13 I N 0.925 121.514 120.570 0.032 0.000 2.428 13 I HA 0.417 4.587 4.170 0.000 0.000 0.296 13 I C -0.653 175.487 176.117 0.040 0.000 0.985 13 I CA -0.856 60.470 61.300 0.043 0.000 1.260 13 I CB 1.534 39.574 38.000 0.066 0.000 1.389 13 I HN -0.028 nan 8.210 nan 0.000 0.484 14 D N 9.145 129.569 120.400 0.040 0.000 2.346 14 D HA 0.095 4.735 4.640 0.000 0.000 0.260 14 D C -1.645 174.676 176.300 0.035 0.000 1.252 14 D CA -1.903 52.116 54.000 0.033 0.000 0.895 14 D CB 1.276 42.094 40.800 0.030 0.000 1.097 14 D HN 0.294 nan 8.370 nan 0.000 0.489 15 P HA -0.053 nan 4.420 nan 0.000 0.225 15 P C 0.928 178.230 177.300 0.004 0.000 1.156 15 P CA 0.505 63.614 63.100 0.015 0.000 0.787 15 P CB 0.269 31.974 31.700 0.008 0.000 0.802 16 A N 0.065 122.890 122.820 0.009 0.000 1.929 16 A HA -0.069 4.252 4.320 0.000 0.000 0.216 16 A C 2.283 179.872 177.584 0.009 0.000 1.176 16 A CA 0.947 52.988 52.037 0.006 0.000 0.628 16 A CB -1.336 17.670 19.000 0.009 0.000 0.816 16 A HN 0.105 nan 8.150 nan 0.000 0.444 17 I N -0.550 120.034 120.570 0.022 0.000 2.286 17 I HA -0.176 3.994 4.170 0.000 0.000 0.245 17 I C 2.318 178.457 176.117 0.036 0.000 1.104 17 I CA 0.839 62.159 61.300 0.033 0.000 1.397 17 I CB -0.313 37.715 38.000 0.046 0.000 1.072 17 I HN 0.129 nan 8.210 nan 0.000 0.417 18 V N 0.847 120.784 119.914 0.037 0.000 2.287 18 V HA -0.313 3.807 4.120 0.000 0.000 0.248 18 V C 2.553 178.565 176.094 -0.136 0.000 1.053 18 V CA 2.247 64.534 62.300 -0.022 0.000 1.027 18 V CB -0.621 31.189 31.823 -0.021 0.000 0.646 18 V HN 0.409 nan 8.190 nan 0.000 0.447 19 E N 0.217 120.366 120.200 -0.086 0.000 2.058 19 E HA -0.183 4.167 4.350 0.000 0.000 0.194 19 E C 2.021 178.591 176.600 -0.050 0.000 0.997 19 E CA 1.716 58.068 56.400 -0.080 0.000 0.801 19 E CB -0.402 29.273 29.700 -0.041 0.000 0.746 19 E HN 0.380 nan 8.360 nan 0.000 0.450 20 V N 0.512 120.415 119.914 -0.020 0.000 2.358 20 V HA -0.233 3.887 4.120 0.000 0.000 0.246 20 V C 2.465 178.554 176.094 -0.008 0.000 1.047 20 V CA 1.618 63.919 62.300 0.002 0.000 1.035 20 V CB -0.493 31.339 31.823 0.015 0.000 0.658 20 V HN 0.284 nan 8.190 nan 0.000 0.452 21 L N -0.758 120.459 121.223 -0.010 0.000 2.042 21 L HA -0.200 4.140 4.340 0.000 0.000 0.210 21 L C 2.381 179.226 176.870 -0.041 0.000 1.076 21 L CA 1.581 56.425 54.840 0.007 0.000 0.749 21 L CB -0.448 41.666 42.059 0.093 0.000 0.893 21 L HN 0.301 nan 8.230 nan 0.000 0.432 22 L N -1.461 119.687 121.223 -0.124 0.000 2.093 22 L HA -0.168 4.172 4.340 0.000 0.000 0.208 22 L C 2.472 179.305 176.870 -0.062 0.000 1.085 22 L CA 0.647 55.403 54.840 -0.141 0.000 0.755 22 L CB -0.493 41.419 42.059 -0.246 0.000 0.904 22 L HN 0.047 nan 8.230 nan 0.000 0.435 23 V N 0.260 120.162 119.914 -0.021 0.000 2.295 23 V HA -0.291 3.829 4.120 0.000 0.000 0.246 23 V C 2.378 178.446 176.094 -0.043 0.000 1.049 23 V CA 1.722 64.055 62.300 0.055 0.000 1.024 23 V CB -0.424 31.475 31.823 0.125 0.000 0.648 23 V HN 0.352 nan 8.190 nan 0.000 0.447 24 L N -0.488 120.693 121.223 -0.071 0.000 2.141 24 L HA -0.153 4.187 4.340 0.000 0.000 0.209 24 L C 2.707 179.460 176.870 -0.194 0.000 1.094 24 L CA 1.554 56.299 54.840 -0.159 0.000 0.763 24 L CB -0.625 41.386 42.059 -0.081 0.000 0.908 24 L HN 0.273 nan 8.230 nan 0.000 0.437 25 R N 0.647 121.079 120.500 -0.114 0.000 2.073 25 R HA -0.237 4.103 4.340 0.000 0.000 0.234 25 R C 2.253 178.474 176.300 -0.132 0.000 1.134 25 R CA 1.926 57.971 56.100 -0.093 0.000 0.952 25 R CB -0.144 30.138 30.300 -0.030 0.000 0.850 25 R HN 0.370 nan 8.270 nan 0.000 0.433 26 E N -0.205 119.917 120.200 -0.130 0.000 2.085 26 E HA -0.209 4.141 4.350 0.000 0.000 0.194 26 E C 1.733 178.151 176.600 -0.302 0.000 0.994 26 E CA 1.268 57.602 56.400 -0.110 0.000 0.801 26 E CB -0.136 29.582 29.700 0.030 0.000 0.743 26 E HN 0.487 nan 8.360 nan 0.000 0.453 27 A N 0.509 122.892 122.820 -0.728 0.000 1.978 27 A HA -0.090 4.230 4.320 0.000 0.000 0.220 27 A C 2.235 179.447 177.584 -0.619 0.000 1.170 27 A CA 1.553 52.801 52.037 -1.314 0.000 0.636 27 A CB -0.749 17.194 19.000 -1.762 0.000 0.810 27 A HN 0.409 nan 8.150 nan 0.000 0.448 28 G N -1.005 107.573 108.800 -0.370 0.000 3.088 28 G HA2 0.215 4.176 3.960 0.000 0.000 0.212 28 G HA3 0.215 4.176 3.960 0.000 0.000 0.212 28 G C 1.179 176.003 174.900 -0.126 0.000 1.173 28 G CA 0.280 45.253 45.100 -0.212 0.000 0.779 28 G HN 0.452 nan 8.290 nan 0.000 0.540 29 I N -0.023 120.481 120.570 -0.109 0.000 2.163 29 I HA -0.089 4.081 4.170 0.000 0.000 0.243 29 I C 1.366 177.464 176.117 -0.031 0.000 1.085 29 I CA 0.842 62.113 61.300 -0.049 0.000 1.347 29 I CB 0.104 38.093 38.000 -0.018 0.000 1.044 29 I HN 0.132 nan 8.210 nan 0.000 0.408 30 E N 2.537 122.721 120.200 -0.027 0.000 2.129 30 E HA 0.047 4.397 4.350 0.000 0.000 0.283 30 E C -0.489 176.097 176.600 -0.023 0.000 1.080 30 E CA -0.335 56.059 56.400 -0.010 0.000 0.867 30 E CB 0.204 29.912 29.700 0.013 0.000 1.056 30 E HN 0.258 nan 8.360 nan 0.000 0.404 31 N N 3.464 122.153 118.700 -0.018 0.000 2.294 31 N HA -0.104 4.637 4.740 0.000 0.000 0.263 31 N C 0.866 176.366 175.510 -0.017 0.000 1.281 31 N CA 0.902 53.941 53.050 -0.020 0.000 0.846 31 N CB 0.606 39.085 38.487 -0.013 0.000 1.061 31 N HN 0.851 nan 8.380 nan 0.000 0.478 32 G N 0.303 109.089 108.800 -0.023 0.000 2.168 32 G HA2 -0.301 3.660 3.960 0.000 0.000 0.263 32 G HA3 -0.301 3.660 3.960 0.000 0.000 0.263 32 G C 0.333 175.224 174.900 -0.015 0.000 0.977 32 G CA 0.308 45.396 45.100 -0.019 0.000 0.659 32 G HN 1.013 nan 8.290 nan 0.000 0.533 33 A N 0.037 122.846 122.820 -0.018 0.000 2.445 33 A HA 0.606 4.926 4.320 0.000 0.000 0.242 33 A C 0.965 178.546 177.584 -0.006 0.000 1.075 33 A CA 1.076 53.113 52.037 0.000 0.000 0.777 33 A CB 0.234 19.236 19.000 0.004 0.000 1.013 33 A HN 0.851 nan 8.150 nan 0.000 0.493 34 T N 4.347 118.918 114.554 0.028 0.000 2.853 34 T HA 0.332 4.682 4.350 0.000 0.000 0.298 34 T C -2.088 172.650 174.700 0.063 0.000 0.978 34 T CA -0.088 62.028 62.100 0.027 0.000 1.152 34 T CB -0.066 68.831 68.868 0.048 0.000 0.914 34 T HN 0.509 nan 8.240 nan 0.000 0.539 35 P HA 0.055 nan 4.420 nan 0.000 0.268 35 P C -0.295 177.195 177.300 0.317 0.000 1.208 35 P CA -0.437 62.701 63.100 0.064 0.000 0.777 35 P CB 0.390 32.123 31.700 0.057 0.000 0.875 36 W N 1.153 122.524 121.300 0.118 0.000 2.170 36 W HA 0.196 4.856 4.660 0.000 0.000 0.336 36 W C 0.930 177.524 176.519 0.125 0.000 1.283 36 W CA -0.704 56.710 57.345 0.114 0.000 1.224 36 W CB -0.588 28.900 29.460 0.047 0.000 1.132 36 W HN 0.333 nan 8.180 nan 0.000 0.571 37 S N 1.984 117.818 115.700 0.223 0.000 2.593 37 S HA 0.185 4.655 4.470 0.000 0.000 0.269 37 S C 1.187 175.757 174.600 -0.051 0.000 1.334 37 S CA -0.589 57.510 58.200 -0.169 0.000 1.015 37 S CB 0.724 63.781 63.200 -0.238 0.000 0.912 37 S HN 0.435 nan 8.310 nan 0.000 0.541 38 L N 1.050 122.204 121.223 -0.115 0.000 2.013 38 L HA -0.047 4.293 4.340 0.000 0.000 0.212 38 L C -0.590 176.264 176.870 -0.026 0.000 1.073 38 L CA 1.358 56.177 54.840 -0.035 0.000 0.753 38 L CB -2.053 39.980 42.059 -0.042 0.000 0.890 38 L HN 0.516 nan 8.230 nan 0.000 0.432 39 P HA -0.211 nan 4.420 nan 0.000 0.215 39 P C 1.492 178.763 177.300 -0.048 0.000 1.153 39 P CA 1.414 64.486 63.100 -0.047 0.000 0.853 39 P CB 0.008 31.673 31.700 -0.059 0.000 0.788 40 K N -0.191 120.173 120.400 -0.059 0.000 2.026 40 K HA -0.113 4.207 4.320 0.000 0.000 0.208 40 K C 2.014 178.593 176.600 -0.035 0.000 1.048 40 K CA 1.308 57.532 56.287 -0.105 0.000 0.929 40 K CB -0.557 31.826 32.500 -0.195 0.000 0.713 40 K HN 0.034 nan 8.250 nan 0.000 0.439 41 I N 0.980 121.600 120.570 0.082 0.000 2.226 41 I HA -0.251 3.919 4.170 0.000 0.000 0.245 41 I C 2.480 178.640 176.117 0.070 0.000 1.100 41 I CA 1.167 62.560 61.300 0.156 0.000 1.374 41 I CB -0.336 37.768 38.000 0.173 0.000 1.057 41 I HN 0.252 nan 8.210 nan 0.000 0.413 42 A N 0.722 123.560 122.820 0.031 0.000 1.877 42 A HA -0.276 4.045 4.320 0.000 0.000 0.216 42 A C 2.396 179.979 177.584 -0.002 0.000 1.186 42 A CA 2.016 54.060 52.037 0.012 0.000 0.620 42 A CB -0.576 18.424 19.000 -0.001 0.000 0.822 42 A HN 0.356 nan 8.150 nan 0.000 0.443 43 K N -0.465 119.922 120.400 -0.020 0.000 2.009 43 K HA -0.175 4.145 4.320 0.000 0.000 0.210 43 K C 2.284 178.864 176.600 -0.032 0.000 1.049 43 K CA 1.651 57.916 56.287 -0.036 0.000 0.929 43 K CB -0.197 32.266 32.500 -0.063 0.000 0.714 43 K HN 0.443 nan 8.250 nan 0.000 0.440 44 R N -0.401 120.080 120.500 -0.031 0.000 2.115 44 R HA -0.022 4.318 4.340 0.000 0.000 0.226 44 R C 2.186 178.497 176.300 0.019 0.000 1.100 44 R CA 0.960 57.050 56.100 -0.016 0.000 0.980 44 R CB -0.136 30.155 30.300 -0.015 0.000 0.875 44 R HN 0.223 nan 8.270 nan 0.000 0.445 45 A N 0.744 123.583 122.820 0.032 0.000 2.167 45 A HA -0.098 4.223 4.320 0.000 0.000 0.214 45 A C 0.525 178.112 177.584 0.005 0.000 1.151 45 A CA 0.310 52.361 52.037 0.023 0.000 0.735 45 A CB -0.032 18.985 19.000 0.029 0.000 0.802 45 A HN 0.386 nan 8.150 nan 0.000 0.467 46 Q N -1.692 118.108 119.800 -0.001 0.000 2.475 46 Q HA -0.170 4.170 4.340 0.000 0.000 0.280 46 Q C -0.951 175.047 176.000 -0.004 0.000 1.234 46 Q CA 0.627 56.426 55.803 -0.006 0.000 0.873 46 Q CB -1.958 26.775 28.738 -0.008 0.000 1.256 46 Q HN 0.648 nan 8.270 nan 0.000 0.475 47 L N -0.128 121.095 121.223 -0.001 0.000 2.346 47 L HA 0.594 4.934 4.340 0.000 0.000 0.274 47 L C -1.720 175.149 176.870 -0.001 0.000 1.007 47 L CA -2.287 52.553 54.840 0.001 0.000 0.818 47 L CB 1.128 43.190 42.059 0.005 0.000 1.284 47 L HN -0.115 nan 8.230 nan 0.000 0.424 51 V N 2.835 122.751 119.914 0.004 0.000 2.323 51 V HA 0.012 4.132 4.120 0.000 0.000 0.244 51 V C 2.430 178.529 176.094 0.009 0.000 1.041 51 V CA 1.951 64.255 62.300 0.006 0.000 1.025 51 V CB -0.733 31.093 31.823 0.005 0.000 0.656 51 V HN 0.490 nan 8.190 nan 0.000 0.451 52 L N 0.584 121.813 121.223 0.009 0.000 2.013 52 L HA -0.198 4.143 4.340 0.000 0.000 0.212 52 L C 2.605 179.483 176.870 0.013 0.000 1.073 52 L CA 2.014 56.862 54.840 0.013 0.000 0.753 52 L CB -0.709 41.359 42.059 0.015 0.000 0.890 52 L HN 0.196 nan 8.230 nan 0.000 0.432 53 R N -1.033 119.473 120.500 0.010 0.000 2.081 53 R HA -0.148 4.192 4.340 0.000 0.000 0.235 53 R C 2.440 178.747 176.300 0.011 0.000 1.131 53 R CA 1.181 57.287 56.100 0.010 0.000 0.960 53 R CB -0.529 29.775 30.300 0.007 0.000 0.856 53 R HN 0.353 nan 8.270 nan 0.000 0.436 54 R N 1.235 121.741 120.500 0.010 0.000 2.070 54 R HA -0.114 4.226 4.340 0.000 0.000 0.233 54 R C 2.030 178.338 176.300 0.013 0.000 1.137 54 R CA 1.646 57.752 56.100 0.010 0.000 0.945 54 R CB -0.582 29.724 30.300 0.009 0.000 0.845 54 R HN 0.104 nan 8.270 nan 0.000 0.430 55 V N 1.769 121.692 119.914 0.014 0.000 2.343 55 V HA -0.238 3.882 4.120 0.000 0.000 0.247 55 V C 2.591 178.696 176.094 0.018 0.000 1.051 55 V CA 1.624 63.935 62.300 0.017 0.000 1.036 55 V CB -0.424 31.409 31.823 0.018 0.000 0.654 55 V HN 0.292 nan 8.190 nan 0.000 0.451 56 L N -0.458 120.776 121.223 0.018 0.000 2.141 56 L HA -0.157 4.183 4.340 0.000 0.000 0.209 56 L C 2.592 179.472 176.870 0.017 0.000 1.094 56 L CA 1.752 56.604 54.840 0.019 0.000 0.763 56 L CB -0.874 41.197 42.059 0.021 0.000 0.908 56 L HN 0.364 nan 8.230 nan 0.000 0.437 57 T N -0.946 113.617 114.554 0.015 0.000 2.777 57 T HA -0.209 4.141 4.350 0.000 0.000 0.266 57 T C 1.894 176.601 174.700 0.013 0.000 1.040 57 T CA 1.223 63.331 62.100 0.013 0.000 1.141 57 T CB -0.100 68.775 68.868 0.011 0.000 0.868 57 T HN 0.393 nan 8.240 nan 0.000 0.444 58 Q N 0.297 120.106 119.800 0.014 0.000 2.079 58 Q HA 0.062 4.402 4.340 0.000 0.000 0.200 58 Q C 2.372 178.381 176.000 0.016 0.000 0.974 58 Q CA 1.041 56.852 55.803 0.014 0.000 0.840 58 Q CB -0.291 28.456 28.738 0.016 0.000 0.898 58 Q HN 0.458 nan 8.270 nan 0.000 0.430 59 L N 0.228 121.461 121.223 0.018 0.000 2.156 59 L HA -0.179 4.162 4.340 0.000 0.000 0.208 59 L C 2.572 179.450 176.870 0.014 0.000 1.095 59 L CA 0.991 55.842 54.840 0.019 0.000 0.770 59 L CB -0.294 41.778 42.059 0.021 0.000 0.914 59 L HN 0.305 nan 8.230 nan 0.000 0.439 60 Q N 0.173 119.981 119.800 0.013 0.000 2.079 60 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 60 Q C 2.336 178.342 176.000 0.009 0.000 0.974 60 Q CA 1.480 57.290 55.803 0.011 0.000 0.840 60 Q CB -0.032 28.713 28.738 0.012 0.000 0.898 60 Q HN 0.486 nan 8.270 nan 0.000 0.430 61 A N 0.640 123.466 122.820 0.010 0.000 1.940 61 A HA -0.153 4.167 4.320 0.000 0.000 0.219 61 A C 2.154 179.742 177.584 0.007 0.000 1.176 61 A CA 1.711 53.752 52.037 0.008 0.000 0.631 61 A CB -0.830 18.175 19.000 0.008 0.000 0.814 61 A HN 0.524 nan 8.150 nan 0.000 0.446 62 A N -2.096 120.730 122.820 0.008 0.000 2.206 62 A HA 0.391 4.712 4.320 0.000 0.000 0.211 62 A C 1.888 179.476 177.584 0.006 0.000 1.158 62 A CA 1.271 53.313 52.037 0.007 0.000 0.761 62 A CB -0.886 18.120 19.000 0.010 0.000 0.801 62 A HN 1.940 nan 8.150 nan 0.000 0.473 63 G N -1.386 107.417 108.800 0.006 0.000 2.143 63 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 63 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 63 G C 0.645 175.547 174.900 0.003 0.000 0.981 63 G CA 0.499 45.602 45.100 0.004 0.000 0.665 63 G HN 0.491 nan 8.290 nan 0.000 0.528 64 L N -0.520 120.707 121.223 0.007 0.000 2.554 64 L HA 0.606 4.946 4.340 0.000 0.000 0.225 64 L C 1.351 178.224 176.870 0.005 0.000 1.104 64 L CA 0.854 55.699 54.840 0.008 0.000 0.866 64 L CB 0.191 42.259 42.059 0.015 0.000 1.047 64 L HN 0.525 nan 8.230 nan 0.000 0.468 65 A N -0.827 121.996 122.820 0.006 0.000 2.475 65 A HA 0.596 4.916 4.320 0.000 0.000 0.301 65 A C -1.477 176.110 177.584 0.006 0.000 1.059 65 A CA -0.577 51.462 52.037 0.004 0.000 0.710 65 A CB 1.414 20.420 19.000 0.009 0.000 1.288 65 A HN -0.083 nan 8.150 nan 0.000 0.408 66 D N 1.158 121.561 120.400 0.004 0.000 2.256 66 D HA 0.500 5.140 4.640 0.000 0.000 0.240 66 D C -0.945 175.368 176.300 0.021 0.000 1.062 66 D CA 0.118 54.123 54.000 0.009 0.000 0.832 66 D CB 1.882 42.684 40.800 0.004 0.000 1.135 66 D HN 0.167 nan 8.370 nan 0.000 0.484 67 V N 1.742 121.671 119.914 0.026 0.000 2.407 67 V HA 0.335 4.456 4.120 0.000 0.000 0.291 67 V C 0.035 176.154 176.094 0.043 0.000 1.018 67 V CA -0.650 61.672 62.300 0.037 0.000 0.842 67 V CB 1.716 33.557 31.823 0.030 0.000 0.996 67 V HN 0.456 nan 8.190 nan 0.000 0.426 68 S N 4.763 120.503 115.700 0.066 0.000 2.566 68 S HA 0.742 5.212 4.470 0.000 0.000 0.324 68 S C -0.601 174.053 174.600 0.090 0.000 1.081 68 S CA -0.480 57.761 58.200 0.070 0.000 1.105 68 S CB 0.966 64.208 63.200 0.070 0.000 0.981 68 S HN 0.939 nan 8.310 nan 0.000 0.464 69 V N 2.127 122.078 119.914 0.061 0.000 2.960 69 V HA 0.830 4.950 4.120 0.000 0.000 0.315 69 V C -0.708 175.415 176.094 0.047 0.000 1.087 69 V CA -0.792 61.541 62.300 0.055 0.000 0.982 69 V CB 1.983 33.826 31.823 0.034 0.000 1.039 69 V HN 0.664 nan 8.190 nan 0.000 0.437 70 E N 1.227 121.454 120.200 0.045 0.000 2.339 70 E HA 0.701 5.051 4.350 0.000 0.000 0.262 70 E C 0.813 177.428 176.600 0.025 0.000 0.934 70 E CA -0.368 56.053 56.400 0.036 0.000 0.802 70 E CB 2.161 31.887 29.700 0.043 0.000 1.275 70 E HN 0.891 nan 8.360 nan 0.000 0.427 71 A N 0.758 123.590 122.820 0.020 0.000 2.066 71 A HA -0.148 4.172 4.320 0.000 0.000 0.218 71 A C 1.068 178.660 177.584 0.013 0.000 1.157 71 A CA 1.679 53.724 52.037 0.014 0.000 0.670 71 A CB -0.433 18.575 19.000 0.012 0.000 0.804 71 A HN 0.513 nan 8.150 nan 0.000 0.453 72 D N -2.213 118.196 120.400 0.016 0.000 2.324 72 D HA 0.293 4.933 4.640 0.000 0.000 0.235 72 D C 1.114 177.421 176.300 0.011 0.000 1.095 72 D CA 0.851 54.859 54.000 0.014 0.000 0.871 72 D CB -0.452 40.358 40.800 0.016 0.000 0.906 72 D HN 0.637 nan 8.370 nan 0.000 0.522 73 G N 0.727 109.533 108.800 0.010 0.000 2.213 73 G HA2 -0.295 3.665 3.960 0.000 0.000 0.236 73 G HA3 -0.295 3.665 3.960 0.000 0.000 0.236 73 G C 0.380 175.279 174.900 -0.002 0.000 0.991 73 G CA 0.018 45.120 45.100 0.003 0.000 0.629 73 G HN 0.719 nan 8.290 nan 0.000 0.517 74 R N 0.897 121.402 120.500 0.009 0.000 2.582 74 R HA 0.645 4.986 4.340 0.000 0.000 0.271 74 R C 0.310 176.614 176.300 0.006 0.000 1.078 74 R CA 0.467 56.566 56.100 -0.002 0.000 1.127 74 R CB 1.287 31.613 30.300 0.043 0.000 1.038 74 R HN 1.027 nan 8.270 nan 0.000 0.500 75 G N 0.758 109.515 108.800 -0.071 0.000 2.600 75 G HA2 0.457 4.417 3.960 0.000 0.000 0.293 75 G HA3 0.457 4.417 3.960 0.000 0.000 0.293 75 G C -1.694 173.054 174.900 -0.253 0.000 1.408 75 G CA -0.696 44.394 45.100 -0.017 0.000 0.782 75 G HN 0.697 nan 8.290 nan 0.000 0.482 76 H N -1.211 117.883 119.070 0.041 0.000 3.008 76 H HA 0.768 5.325 4.556 0.000 0.000 0.354 76 H C -0.496 174.857 175.328 0.042 0.000 1.252 76 H CA -0.173 55.909 56.048 0.057 0.000 1.117 76 H CB 2.221 32.017 29.762 0.057 0.000 1.857 76 H HN 0.997 nan 8.280 nan 0.000 0.547 77 A N 0.872 123.788 122.820 0.161 0.000 2.606 77 A HA 0.712 5.032 4.320 0.000 0.000 0.293 77 A C -0.995 176.613 177.584 0.041 0.000 1.082 77 A CA -0.250 51.836 52.037 0.083 0.000 0.685 77 A CB 1.969 21.003 19.000 0.058 0.000 1.284 77 A HN 0.791 nan 8.150 nan 0.000 0.408 78 S N -0.230 115.470 115.700 0.001 0.000 2.587 78 S HA 0.688 5.158 4.470 0.000 0.000 0.269 78 S C -1.006 173.569 174.600 -0.041 0.000 1.154 78 S CA -0.855 57.315 58.200 -0.051 0.000 0.824 78 S CB 0.315 63.479 63.200 -0.059 0.000 1.118 78 S HN 0.879 nan 8.310 nan 0.000 0.462 79 L N 2.349 123.536 121.223 -0.059 0.000 2.417 79 L HA 0.414 4.754 4.340 0.000 0.000 0.268 79 L C 1.366 178.219 176.870 -0.030 0.000 1.158 79 L CA -0.550 54.268 54.840 -0.036 0.000 0.819 79 L CB 0.618 42.655 42.059 -0.036 0.000 1.112 79 L HN 1.005 nan 8.230 nan 0.000 0.458 80 T N -1.936 112.608 114.554 -0.017 0.000 2.726 80 T HA -0.024 4.326 4.350 0.000 0.000 0.294 80 T C 0.839 175.529 174.700 -0.016 0.000 1.013 80 T CA -0.477 61.614 62.100 -0.014 0.000 0.996 80 T CB 0.926 69.789 68.868 -0.008 0.000 1.016 80 T HN 0.671 nan 8.240 nan 0.000 0.529 81 Q N 0.333 120.124 119.800 -0.015 0.000 2.096 81 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 81 Q C 1.826 177.820 176.000 -0.010 0.000 0.982 81 Q CA 2.180 57.975 55.803 -0.014 0.000 0.850 81 Q CB -0.417 28.314 28.738 -0.012 0.000 0.901 81 Q HN 0.821 nan 8.270 nan 0.000 0.422 82 E N -0.343 119.852 120.200 -0.008 0.000 2.051 82 E HA -0.102 4.248 4.350 0.000 0.000 0.192 82 E C 1.884 178.482 176.600 -0.003 0.000 0.991 82 E CA 1.408 57.805 56.400 -0.006 0.000 0.799 82 E CB -0.752 28.945 29.700 -0.005 0.000 0.748 82 E HN 0.583 nan 8.360 nan 0.000 0.449 83 G N 0.455 109.254 108.800 -0.001 0.000 2.402 83 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 83 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 83 G C 1.679 176.583 174.900 0.007 0.000 1.162 83 G CA 0.915 46.019 45.100 0.006 0.000 0.777 83 G HN 0.388 nan 8.290 nan 0.000 0.539 84 A N 1.208 124.025 122.820 -0.005 0.000 1.883 84 A HA 0.230 4.550 4.320 0.000 0.000 0.217 84 A C 2.806 180.391 177.584 0.002 0.000 1.186 84 A CA 2.408 54.440 52.037 -0.007 0.000 0.624 84 A CB -0.799 18.188 19.000 -0.021 0.000 0.822 84 A HN 0.761 nan 8.150 nan 0.000 0.444 85 A N -0.817 122.002 122.820 -0.002 0.000 1.897 85 A HA 0.054 4.374 4.320 0.000 0.000 0.215 85 A C 2.136 179.719 177.584 -0.002 0.000 1.181 85 A CA 1.608 53.643 52.037 -0.003 0.000 0.620 85 A CB -0.597 18.398 19.000 -0.008 0.000 0.821 85 A HN 0.631 nan 8.150 nan 0.000 0.443 86 L N -0.162 121.060 121.223 -0.003 0.000 2.056 86 L HA -0.029 4.311 4.340 0.000 0.000 0.207 86 L C 2.656 179.526 176.870 -0.000 0.000 1.078 86 L CA 2.099 56.932 54.840 -0.012 0.000 0.749 86 L CB -0.683 41.368 42.059 -0.013 0.000 0.901 86 L HN 0.334 nan 8.230 nan 0.000 0.433 87 A N -0.613 122.236 122.820 0.048 0.000 1.972 87 A HA -0.104 4.217 4.320 0.000 0.000 0.219 87 A C 2.416 180.086 177.584 0.143 0.000 1.169 87 A CA 1.664 53.785 52.037 0.141 0.000 0.635 87 A CB -1.031 18.049 19.000 0.135 0.000 0.810 87 A HN 0.562 nan 8.150 nan 0.000 0.446 88 A N -0.931 121.929 122.820 0.068 0.000 1.930 88 A HA -0.134 4.186 4.320 0.000 0.000 0.217 88 A C 2.100 179.702 177.584 0.030 0.000 1.175 88 A CA 1.590 53.659 52.037 0.054 0.000 0.627 88 A CB -0.367 18.648 19.000 0.025 0.000 0.815 88 A HN 0.636 nan 8.150 nan 0.000 0.443 89 Q N -1.355 118.441 119.800 -0.007 0.000 2.163 89 Q HA 0.062 4.402 4.340 0.000 0.000 0.198 89 Q C 1.965 177.902 176.000 -0.106 0.000 0.954 89 Q CA 0.969 56.747 55.803 -0.042 0.000 0.851 89 Q CB -0.161 28.549 28.738 -0.046 0.000 0.928 89 Q HN 0.521 nan 8.270 nan 0.000 0.459 90 L N -0.463 120.643 121.223 -0.195 0.000 2.217 90 L HA -0.001 4.340 4.340 0.000 0.000 0.211 90 L C -0.155 176.307 176.870 -0.679 0.000 1.107 90 L CA 1.460 56.015 54.840 -0.475 0.000 0.783 90 L CB 0.265 41.946 42.059 -0.631 0.000 0.919 90 L HN 0.028 nan 8.230 nan 0.000 0.442 91 F N 1.209 121.157 119.950 -0.003 0.000 2.550 91 F HA 0.449 4.976 4.527 0.000 0.000 0.348 91 F C -1.889 173.911 175.800 -0.001 0.000 1.219 91 F CA -2.300 55.700 58.000 -0.001 0.000 1.203 91 F CB -0.405 38.595 39.000 0.000 0.000 1.436 91 F HN -0.010 nan 8.300 nan 0.000 0.541 92 P HA 0.000 nan 4.420 nan 0.000 0.000 92 P CA 0.000 63.136 63.100 0.059 0.000 0.000 92 P CB 0.000 31.712 31.700 0.020 0.000 0.000