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 2vho_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 I N 0.757 121.327 120.570 -0.001 0.000 2.664 3 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 3 I C 0.325 176.441 176.117 -0.001 0.000 1.120 3 I CA -0.183 61.116 61.300 -0.001 0.000 1.503 3 I CB -0.374 37.625 38.000 -0.001 0.000 1.506 3 I HN 0.153 nan 8.210 nan 0.000 0.621 4 K N 2.431 122.830 120.400 -0.002 0.000 2.378 4 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 4 K C 0.846 177.444 176.600 -0.002 0.000 0.931 4 K CA 0.104 56.390 56.287 -0.002 0.000 0.794 4 K CB 1.961 34.460 32.500 -0.002 0.000 1.181 4 K HN 0.355 nan 8.250 nan 0.000 0.425 5 S N 3.910 119.608 115.700 -0.002 0.000 2.264 5 S HA -0.372 4.098 4.470 -0.000 0.000 0.361 5 S C 1.628 176.226 174.600 -0.003 0.000 1.089 5 S CA 2.087 60.286 58.200 -0.003 0.000 1.906 5 S CB -1.445 61.753 63.200 -0.003 0.000 1.538 5 S HN 0.871 nan 8.310 nan 0.000 0.491 6 A N 2.680 125.498 122.820 -0.004 0.000 2.121 6 A HA 0.058 4.378 4.320 -0.000 0.000 0.204 6 A C 1.929 179.511 177.584 -0.003 0.000 1.365 6 A CA 1.227 53.261 52.037 -0.004 0.000 1.070 6 A CB -1.076 17.921 19.000 -0.005 0.000 0.756 6 A HN 0.876 nan 8.150 nan 0.000 0.521 7 K N 0.468 120.867 120.400 -0.003 0.000 2.148 7 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 7 K C 1.789 178.387 176.600 -0.002 0.000 1.050 7 K CA 1.459 57.744 56.287 -0.002 0.000 0.942 7 K CB -0.294 32.206 32.500 -0.001 0.000 0.724 7 K HN 0.369 nan 8.250 nan 0.000 0.446 8 K N 1.279 121.677 120.400 -0.003 0.000 2.089 8 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 8 K C 2.240 178.838 176.600 -0.004 0.000 1.048 8 K CA 1.575 57.860 56.287 -0.003 0.000 0.926 8 K CB -0.117 32.380 32.500 -0.004 0.000 0.714 8 K HN 0.011 nan 8.250 nan 0.000 0.448 9 R N 0.266 120.764 120.500 -0.005 0.000 2.316 9 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 9 R C 1.396 177.693 176.300 -0.004 0.000 1.137 9 R CA 1.524 57.621 56.100 -0.005 0.000 1.012 9 R CB -0.469 29.827 30.300 -0.006 0.000 0.859 9 R HN 0.417 nan 8.270 nan 0.000 0.474 10 A N -0.845 121.973 122.820 -0.002 0.000 1.963 10 A HA 0.206 4.526 4.320 -0.000 0.000 0.207 10 A C 1.908 179.492 177.584 0.000 0.000 1.243 10 A CA 0.306 52.343 52.037 -0.001 0.000 0.728 10 A CB 0.007 19.007 19.000 -0.000 0.000 0.895 10 A HN 0.254 nan 8.150 nan 0.000 0.467 11 I N 0.037 120.607 120.570 -0.000 0.000 2.614 11 I HA -0.258 3.912 4.170 -0.000 0.000 0.258 11 I C 2.443 178.560 176.117 0.001 0.000 1.189 11 I CA 1.060 62.361 61.300 0.001 0.000 1.462 11 I CB -0.373 37.627 38.000 0.001 0.000 1.092 11 I HN 0.410 nan 8.210 nan 0.000 0.442 12 Q N 0.306 120.105 119.800 -0.002 0.000 2.137 12 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 12 Q C 2.488 178.487 176.000 -0.003 0.000 0.960 12 Q CA 1.197 56.997 55.803 -0.005 0.000 0.847 12 Q CB 0.034 28.766 28.738 -0.009 0.000 0.915 12 Q HN 0.392 nan 8.270 nan 0.000 0.448 13 S N 0.922 116.622 115.700 -0.001 0.000 2.353 13 S HA -0.191 4.279 4.470 -0.000 0.000 0.222 13 S C 1.758 176.363 174.600 0.008 0.000 1.035 13 S CA 1.105 59.306 58.200 0.002 0.000 1.025 13 S CB -0.187 63.014 63.200 0.002 0.000 0.902 13 S HN 0.307 nan 8.310 nan 0.000 0.440 14 E N 1.133 121.339 120.200 0.009 0.000 2.070 14 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 14 E C 2.131 178.744 176.600 0.021 0.000 1.004 14 E CA 1.036 57.444 56.400 0.013 0.000 0.805 14 E CB -0.182 29.524 29.700 0.011 0.000 0.744 14 E HN 0.269 nan 8.360 nan 0.000 0.451 15 K N 0.543 120.955 120.400 0.019 0.000 2.009 15 K HA -0.125 4.194 4.320 -0.000 0.000 0.210 15 K C 2.122 178.750 176.600 0.047 0.000 1.049 15 K CA 1.245 57.550 56.287 0.029 0.000 0.929 15 K CB -1.021 31.488 32.500 0.015 0.000 0.714 15 K HN 0.132 nan 8.250 nan 0.000 0.440 16 A N 2.275 125.111 122.820 0.027 0.000 1.852 16 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 16 A C 2.315 179.936 177.584 0.062 0.000 1.215 16 A CA 2.218 54.274 52.037 0.032 0.000 0.641 16 A CB -0.699 18.305 19.000 0.007 0.000 0.838 16 A HN 0.240 nan 8.150 nan 0.000 0.450 17 R N 0.095 120.618 120.500 0.039 0.000 2.159 17 R HA -0.236 4.104 4.340 -0.000 0.000 0.252 17 R C 2.163 178.490 176.300 0.045 0.000 1.144 17 R CA 2.501 58.623 56.100 0.036 0.000 0.961 17 R CB -0.562 29.752 30.300 0.022 0.000 0.877 17 R HN 0.641 nan 8.270 nan 0.000 0.444 18 K N -1.119 119.311 120.400 0.050 0.000 2.148 18 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 18 K C 2.267 178.899 176.600 0.053 0.000 1.050 18 K CA 1.246 57.559 56.287 0.043 0.000 0.942 18 K CB -0.200 32.324 32.500 0.040 0.000 0.724 18 K HN 0.327 nan 8.250 nan 0.000 0.446 19 H N 0.732 119.802 119.070 -0.001 0.000 2.266 19 H HA -0.005 4.550 4.556 -0.000 0.000 0.308 19 H C 1.507 176.835 175.328 -0.000 0.000 1.057 19 H CA 1.947 57.995 56.048 -0.001 0.000 1.330 19 H CB -0.196 29.564 29.762 -0.003 0.000 1.400 19 H HN 0.242 nan 8.280 nan 0.000 0.503 20 N N 0.420 119.252 118.700 0.220 0.000 2.106 20 N HA -0.297 4.443 4.740 -0.000 0.000 0.200 20 N C 2.104 177.633 175.510 0.031 0.000 1.014 20 N CA 1.892 55.019 53.050 0.128 0.000 0.891 20 N CB -0.276 38.264 38.487 0.088 0.000 1.069 20 N HN 0.408 nan 8.380 nan 0.000 0.490 21 A N 0.822 123.653 122.820 0.019 0.000 1.870 21 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 21 A C 2.342 179.908 177.584 -0.030 0.000 1.224 21 A CA 2.554 54.590 52.037 -0.002 0.000 0.650 21 A CB -1.222 17.778 19.000 0.000 0.000 0.836 21 A HN 0.360 nan 8.150 nan 0.000 0.454 22 S N -0.285 115.373 115.700 -0.070 0.000 2.380 22 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 22 S C 2.080 176.623 174.600 -0.095 0.000 1.043 22 S CA 1.589 59.730 58.200 -0.097 0.000 1.038 22 S CB -0.443 62.657 63.200 -0.166 0.000 0.872 22 S HN 0.577 nan 8.310 nan 0.000 0.456 23 R N 1.326 121.756 120.500 -0.117 0.000 2.070 23 R HA 0.074 4.414 4.340 -0.000 0.000 0.233 23 R C 2.337 178.617 176.300 -0.033 0.000 1.137 23 R CA 1.115 57.171 56.100 -0.074 0.000 0.945 23 R CB -1.086 29.194 30.300 -0.033 0.000 0.845 23 R HN 0.406 nan 8.270 nan 0.000 0.430 24 R N 0.979 121.472 120.500 -0.012 0.000 2.171 24 R HA -0.172 4.168 4.340 -0.000 0.000 0.226 24 R C 2.334 178.635 176.300 0.002 0.000 1.113 24 R CA 2.699 58.802 56.100 0.004 0.000 0.887 24 R CB -0.493 29.815 30.300 0.014 0.000 0.830 24 R HN 0.439 nan 8.270 nan 0.000 0.432 25 S N 0.581 116.283 115.700 0.003 0.000 2.440 25 S HA -0.236 4.234 4.470 -0.000 0.000 0.240 25 S C 1.930 176.545 174.600 0.025 0.000 1.014 25 S CA 1.413 59.620 58.200 0.011 0.000 0.980 25 S CB -0.388 62.816 63.200 0.007 0.000 0.775 25 S HN 0.329 nan 8.310 nan 0.000 0.499 26 M N 2.438 122.047 119.600 0.016 0.000 2.139 26 M HA -0.059 4.421 4.480 -0.000 0.000 0.260 26 M C 2.342 178.689 176.300 0.079 0.000 1.078 26 M CA 2.398 57.724 55.300 0.043 0.000 1.106 26 M CB -0.962 31.637 32.600 -0.002 0.000 1.275 26 M HN 0.564 nan 8.290 nan 0.000 0.425 27 M N 0.185 119.783 119.600 -0.002 0.000 2.103 27 M HA -0.320 4.160 4.480 -0.000 0.000 0.255 27 M C 2.021 178.351 176.300 0.050 0.000 1.074 27 M CA 2.135 57.420 55.300 -0.026 0.000 1.090 27 M CB -0.753 31.804 32.600 -0.072 0.000 1.325 27 M HN 0.354 nan 8.290 nan 0.000 0.403 28 R N -0.365 120.150 120.500 0.026 0.000 2.154 28 R HA -0.155 4.185 4.340 -0.000 0.000 0.248 28 R C 2.034 178.367 176.300 0.055 0.000 1.155 28 R CA 2.303 58.415 56.100 0.020 0.000 0.979 28 R CB -0.621 29.689 30.300 0.017 0.000 0.869 28 R HN 0.595 nan 8.270 nan 0.000 0.452 29 T N 0.293 114.906 114.554 0.099 0.000 2.770 29 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 29 T C 1.425 176.197 174.700 0.119 0.000 1.039 29 T CA 1.049 63.208 62.100 0.098 0.000 1.142 29 T CB -0.335 68.587 68.868 0.091 0.000 0.868 29 T HN 0.081 nan 8.240 nan 0.000 0.435 30 F N 1.954 121.893 119.950 -0.018 0.000 2.115 30 F HA -0.163 4.363 4.527 -0.000 0.000 0.300 30 F C 2.180 177.973 175.800 -0.010 0.000 1.092 30 F CA 1.129 59.117 58.000 -0.019 0.000 1.245 30 F CB -0.744 38.234 39.000 -0.036 0.000 0.995 30 F HN 0.240 nan 8.300 nan 0.000 0.481 31 I N -1.844 118.818 120.570 0.154 0.000 2.193 31 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 31 I C 2.203 178.382 176.117 0.102 0.000 1.084 31 I CA 1.320 62.666 61.300 0.077 0.000 1.365 31 I CB -0.998 36.972 38.000 -0.051 0.000 1.064 31 I HN -0.048 nan 8.210 nan 0.000 0.410 32 K N 1.563 122.019 120.400 0.093 0.000 2.107 32 K HA -0.231 4.089 4.320 -0.000 0.000 0.211 32 K C 2.206 178.929 176.600 0.205 0.000 1.049 32 K CA 2.019 58.396 56.287 0.150 0.000 0.927 32 K CB -0.236 32.321 32.500 0.094 0.000 0.714 32 K HN 0.330 nan 8.250 nan 0.000 0.452 33 K N 0.361 120.813 120.400 0.087 0.000 2.034 33 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 33 K C 2.075 178.697 176.600 0.038 0.000 1.051 33 K CA 2.070 58.372 56.287 0.025 0.000 0.931 33 K CB -0.355 32.104 32.500 -0.070 0.000 0.715 33 K HN 0.006 nan 8.250 nan 0.000 0.446 34 V N 0.816 120.773 119.914 0.073 0.000 2.287 34 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 34 V C 2.213 178.358 176.094 0.085 0.000 1.053 34 V CA 2.135 64.486 62.300 0.085 0.000 1.027 34 V CB -1.000 30.905 31.823 0.137 0.000 0.646 34 V HN 0.345 nan 8.190 nan 0.000 0.447 35 Y N 2.270 122.590 120.300 0.034 0.000 2.102 35 Y HA -0.308 4.241 4.550 -0.000 0.000 0.280 35 Y C 2.378 178.287 175.900 0.015 0.000 1.178 35 Y CA 1.888 60.005 58.100 0.028 0.000 1.146 35 Y CB -0.795 37.682 38.460 0.030 0.000 0.968 35 Y HN 0.122 nan 8.280 nan 0.000 0.504 36 A N 1.154 123.755 122.820 -0.366 0.000 1.972 36 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 36 A C 2.472 179.877 177.584 -0.298 0.000 1.169 36 A CA 1.959 53.716 52.037 -0.468 0.000 0.635 36 A CB -1.558 17.356 19.000 -0.143 0.000 0.810 36 A HN 0.757 nan 8.150 nan 0.000 0.446 37 A N 0.710 123.431 122.820 -0.164 0.000 1.834 37 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 37 A C 2.091 179.598 177.584 -0.129 0.000 1.203 37 A CA 1.735 53.709 52.037 -0.106 0.000 0.621 37 A CB -0.920 18.054 19.000 -0.044 0.000 0.841 37 A HN 0.549 nan 8.150 nan 0.000 0.446 38 I N -0.699 119.801 120.570 -0.116 0.000 2.151 38 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 38 I C 2.064 178.097 176.117 -0.141 0.000 1.080 38 I CA 1.585 62.828 61.300 -0.095 0.000 1.339 38 I CB -0.698 37.277 38.000 -0.042 0.000 1.039 38 I HN 0.328 nan 8.210 nan 0.000 0.409 39 E N 1.688 121.720 120.200 -0.280 0.000 2.428 39 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 39 E C -0.149 176.326 176.600 -0.208 0.000 1.172 39 E CA 0.217 56.441 56.400 -0.293 0.000 0.941 39 E CB -0.030 29.282 29.700 -0.647 0.000 1.001 39 E HN 0.494 nan 8.360 nan 0.000 0.501 40 A N -0.431 122.296 122.820 -0.156 0.000 2.770 40 A HA 0.340 4.660 4.320 -0.000 0.000 0.295 40 A C 0.324 177.861 177.584 -0.078 0.000 1.256 40 A CA -0.113 51.861 52.037 -0.104 0.000 0.870 40 A CB 0.014 18.948 19.000 -0.109 0.000 1.451 40 A HN 0.074 nan 8.150 nan 0.000 0.505 41 G N 1.382 110.146 108.800 -0.060 0.000 2.388 41 G HA2 0.262 4.222 3.960 -0.000 0.000 0.289 41 G HA3 0.262 4.222 3.960 -0.000 0.000 0.289 41 G C -0.305 174.572 174.900 -0.038 0.000 0.791 41 G CA 0.971 46.044 45.100 -0.045 0.000 1.619 41 G HN 0.602 nan 8.290 nan 0.000 0.375 42 D N 2.075 122.451 120.400 -0.040 0.000 2.440 42 D HA 0.159 4.799 4.640 -0.000 0.000 0.252 42 D C 1.631 177.918 176.300 -0.023 0.000 1.180 42 D CA -0.812 53.170 54.000 -0.030 0.000 0.894 42 D CB 0.709 41.490 40.800 -0.032 0.000 1.111 42 D HN 0.409 nan 8.370 nan 0.000 0.544 43 K N 2.230 122.619 120.400 -0.019 0.000 2.107 43 K HA -0.285 4.035 4.320 -0.000 0.000 0.211 43 K C 1.552 178.148 176.600 -0.006 0.000 1.049 43 K CA 1.602 57.880 56.287 -0.014 0.000 0.927 43 K CB -0.441 32.052 32.500 -0.012 0.000 0.714 43 K HN 0.252 nan 8.250 nan 0.000 0.452 44 A N 2.158 124.975 122.820 -0.005 0.000 1.834 44 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 44 A C 2.677 180.265 177.584 0.006 0.000 1.203 44 A CA 2.371 54.410 52.037 0.002 0.000 0.621 44 A CB -1.259 17.740 19.000 -0.003 0.000 0.841 44 A HN 0.526 nan 8.150 nan 0.000 0.446 45 A N -0.243 122.574 122.820 -0.005 0.000 1.940 45 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 45 A C 2.495 180.087 177.584 0.012 0.000 1.190 45 A CA 3.049 55.082 52.037 -0.007 0.000 0.647 45 A CB -1.341 17.643 19.000 -0.027 0.000 0.821 45 A HN 1.320 nan 8.150 nan 0.000 0.457 46 A N -1.177 121.648 122.820 0.009 0.000 1.836 46 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 46 A C 2.107 179.734 177.584 0.072 0.000 1.214 46 A CA 1.933 53.983 52.037 0.022 0.000 0.636 46 A CB -0.824 18.171 19.000 -0.007 0.000 0.847 46 A HN 0.549 nan 8.150 nan 0.000 0.451 47 Q N -0.485 119.352 119.800 0.062 0.000 2.045 47 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 47 Q C 2.123 178.217 176.000 0.157 0.000 0.991 47 Q CA 2.221 58.095 55.803 0.118 0.000 0.851 47 Q CB -0.556 28.228 28.738 0.076 0.000 0.911 47 Q HN 0.713 nan 8.270 nan 0.000 0.418 48 K N 0.840 121.293 120.400 0.089 0.000 2.015 48 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 48 K C 1.984 178.631 176.600 0.078 0.000 1.052 48 K CA 1.922 58.250 56.287 0.067 0.000 0.937 48 K CB -0.604 31.914 32.500 0.031 0.000 0.719 48 K HN 0.167 nan 8.250 nan 0.000 0.446 49 A N 0.058 122.925 122.820 0.079 0.000 1.902 49 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 49 A C 2.175 179.842 177.584 0.137 0.000 1.181 49 A CA 1.587 53.670 52.037 0.077 0.000 0.623 49 A CB -0.949 18.086 19.000 0.058 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.443 50 F N 2.713 122.684 119.950 0.036 0.000 2.000 50 F HA -0.324 4.203 4.527 0.000 0.000 0.296 50 F C 2.136 177.967 175.800 0.052 0.000 1.159 50 F CA 2.421 60.448 58.000 0.045 0.000 1.183 50 F CB -0.405 38.615 39.000 0.035 0.000 0.959 50 F HN 0.437 nan 8.300 nan 0.000 0.490 51 N N 0.606 119.159 118.700 -0.245 0.000 2.635 51 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 51 N C 1.287 176.707 175.510 -0.150 0.000 1.155 51 N CA 1.309 54.156 53.050 -0.338 0.000 0.927 51 N CB -0.978 37.470 38.487 -0.064 0.000 0.976 51 N HN 0.788 nan 8.380 nan 0.000 0.448 52 E N 1.069 121.240 120.200 -0.049 0.000 2.021 52 E HA -0.172 4.178 4.350 -0.000 0.000 0.189 52 E C 1.467 178.129 176.600 0.103 0.000 0.980 52 E CA 1.153 57.584 56.400 0.051 0.000 0.803 52 E CB -0.121 29.632 29.700 0.088 0.000 0.766 52 E HN 0.480 nan 8.360 nan 0.000 0.449 53 M N 0.828 120.505 119.600 0.128 0.000 2.682 53 M HA 0.103 4.583 4.480 -0.000 0.000 0.235 53 M C 1.858 178.105 176.300 -0.088 0.000 1.114 53 M CA 0.946 56.335 55.300 0.149 0.000 1.053 53 M CB 0.153 32.899 32.600 0.245 0.000 1.599 53 M HN 0.106 nan 8.290 nan 0.000 0.520 54 Q N 2.215 121.910 119.800 -0.175 0.000 1.942 54 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 54 Q C -0.696 175.207 176.000 -0.161 0.000 0.987 54 Q CA 2.084 57.745 55.803 -0.236 0.000 0.844 54 Q CB -1.203 27.334 28.738 -0.336 0.000 0.911 54 Q HN 0.399 nan 8.270 nan 0.000 0.423 55 P HA -0.147 nan 4.420 nan 0.000 0.222 55 P C 1.266 178.479 177.300 -0.146 0.000 1.147 55 P CA 0.987 64.015 63.100 -0.120 0.000 0.790 55 P CB -0.202 31.438 31.700 -0.100 0.000 0.780 56 I N -0.526 119.922 120.570 -0.203 0.000 2.226 56 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 56 I C 2.497 178.491 176.117 -0.206 0.000 1.100 56 I CA 1.327 62.450 61.300 -0.296 0.000 1.374 56 I CB -1.722 35.945 38.000 -0.555 0.000 1.057 56 I HN -0.095 nan 8.210 nan 0.000 0.413 57 V N 1.037 120.859 119.914 -0.153 0.000 2.407 57 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 57 V C 2.109 178.153 176.094 -0.084 0.000 1.041 57 V CA 1.484 63.724 62.300 -0.100 0.000 1.040 57 V CB -0.657 31.125 31.823 -0.069 0.000 0.671 57 V HN 0.301 nan 8.190 nan 0.000 0.455 58 D N 0.042 120.388 120.400 -0.091 0.000 2.265 58 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 58 D C 2.155 178.404 176.300 -0.084 0.000 0.977 58 D CA 1.180 55.127 54.000 -0.088 0.000 0.871 58 D CB -0.086 40.666 40.800 -0.080 0.000 0.925 58 D HN 0.390 nan 8.370 nan 0.000 0.485 59 R N 0.743 121.195 120.500 -0.080 0.000 2.064 59 R HA -0.115 4.225 4.340 -0.000 0.000 0.228 59 R C 2.176 178.465 176.300 -0.018 0.000 1.144 59 R CA 1.215 57.283 56.100 -0.054 0.000 0.932 59 R CB 0.022 30.280 30.300 -0.070 0.000 0.833 59 R HN 0.052 nan 8.270 nan 0.000 0.429 60 Q N 0.057 119.851 119.800 -0.010 0.000 2.364 60 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 60 Q C 1.775 177.822 176.000 0.080 0.000 0.977 60 Q CA 1.236 57.076 55.803 0.062 0.000 0.885 60 Q CB -0.229 28.543 28.738 0.055 0.000 0.941 60 Q HN 0.451 nan 8.270 nan 0.000 0.464 61 A N 0.848 123.605 122.820 -0.106 0.000 2.172 61 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 61 A C 2.052 179.250 177.584 -0.643 0.000 1.154 61 A CA 1.388 53.160 52.037 -0.441 0.000 0.701 61 A CB -0.167 18.677 19.000 -0.261 0.000 0.789 61 A HN 0.392 nan 8.150 nan 0.000 0.465 62 A N -1.982 120.801 122.820 -0.062 0.000 2.192 62 A HA 0.269 4.589 4.320 -0.000 0.000 0.208 62 A C 1.866 179.653 177.584 0.338 0.000 1.220 62 A CA 0.407 52.523 52.037 0.133 0.000 0.900 62 A CB 0.166 19.191 19.000 0.043 0.000 0.937 62 A HN 0.152 nan 8.150 nan 0.000 0.487 63 K N -0.450 120.148 120.400 0.330 0.000 2.334 63 K HA 0.326 4.646 4.320 -0.000 0.000 0.195 63 K C 0.849 177.475 176.600 0.043 0.000 1.045 63 K CA 1.003 57.380 56.287 0.149 0.000 1.004 63 K CB 0.636 33.187 32.500 0.085 0.000 0.837 63 K HN 0.627 nan 8.250 nan 0.000 0.510 64 G N -0.223 108.627 108.800 0.084 0.000 2.293 64 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.282 64 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.282 64 G C -0.047 174.915 174.900 0.104 0.000 1.299 64 G CA -0.483 44.482 45.100 -0.224 0.000 1.018 64 G HN 0.028 nan 8.290 nan 0.000 0.478 65 L N -1.537 119.699 121.223 0.022 0.000 4.932 65 L HA -0.272 4.068 4.340 -0.000 0.000 0.053 65 L C 1.067 178.015 176.870 0.130 0.000 3.391 65 L CA 1.833 56.715 54.840 0.070 0.000 1.344 65 L CB -1.455 40.651 42.059 0.077 0.000 3.088 65 L HN 0.808 nan 8.230 nan 0.000 0.942 66 I N 2.098 122.758 120.570 0.150 0.000 2.574 66 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 66 I C 0.431 176.667 176.117 0.197 0.000 1.131 66 I CA 1.173 62.559 61.300 0.144 0.000 1.352 66 I CB -0.456 37.606 38.000 0.104 0.000 1.431 66 I HN 0.223 nan 8.210 nan 0.000 0.543 67 H N 4.791 123.877 119.070 0.027 0.000 2.928 67 H HA 0.559 5.115 4.556 0.000 0.000 0.371 67 H C 0.093 175.431 175.328 0.017 0.000 1.186 67 H CA -1.011 55.049 56.048 0.020 0.000 1.134 67 H CB 1.937 31.706 29.762 0.013 0.000 1.824 67 H HN 0.341 nan 8.280 nan 0.000 0.554 68 K N -0.168 120.256 120.400 0.039 0.000 2.701 68 K HA -0.204 4.116 4.320 -0.000 0.000 0.829 68 K C 0.439 177.035 176.600 -0.006 0.000 2.061 68 K CA 0.958 57.262 56.287 0.028 0.000 1.347 68 K CB -1.195 31.337 32.500 0.053 0.000 2.525 68 K HN 0.832 nan 8.250 nan 0.000 0.243 69 N N 0.886 119.585 118.700 -0.002 0.000 2.314 69 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 69 N C 1.141 176.637 175.510 -0.023 0.000 1.007 69 N CA 1.722 54.765 53.050 -0.012 0.000 0.883 69 N CB -0.257 38.222 38.487 -0.013 0.000 0.969 69 N HN 0.490 nan 8.380 nan 0.000 0.441 70 K N 0.781 121.168 120.400 -0.021 0.000 2.148 70 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 70 K C 1.889 178.511 176.600 0.037 0.000 1.050 70 K CA 1.253 57.513 56.287 -0.045 0.000 0.942 70 K CB -0.121 32.373 32.500 -0.010 0.000 0.724 70 K HN -0.003 nan 8.250 nan 0.000 0.446 71 A N 0.981 123.833 122.820 0.053 0.000 2.216 71 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 71 A C 2.104 179.734 177.584 0.077 0.000 1.160 71 A CA 1.207 53.293 52.037 0.082 0.000 0.725 71 A CB -0.383 18.605 19.000 -0.019 0.000 0.784 71 A HN 0.514 nan 8.150 nan 0.000 0.472 72 A N 0.372 123.217 122.820 0.041 0.000 1.984 72 A HA 0.110 4.430 4.320 -0.000 0.000 0.203 72 A C 1.957 179.561 177.584 0.033 0.000 1.292 72 A CA 0.541 52.603 52.037 0.042 0.000 0.782 72 A CB -0.239 18.771 19.000 0.017 0.000 0.924 72 A HN 0.540 nan 8.150 nan 0.000 0.475 73 R N -0.663 119.813 120.500 -0.040 0.000 2.357 73 R HA -0.030 4.310 4.340 -0.000 0.000 0.202 73 R C 0.903 177.119 176.300 -0.141 0.000 1.047 73 R CA 1.640 57.682 56.100 -0.097 0.000 1.034 73 R CB -0.627 29.585 30.300 -0.145 0.000 0.875 73 R HN 0.691 nan 8.270 nan 0.000 0.473 74 H N 0.245 119.350 119.070 0.058 0.000 2.430 74 H HA 0.216 4.772 4.556 0.000 0.000 0.297 74 H C 1.483 176.897 175.328 0.144 0.000 1.016 74 H CA 0.159 56.259 56.048 0.086 0.000 1.294 74 H CB 0.401 30.210 29.762 0.078 0.000 1.465 74 H HN 0.045 nan 8.280 nan 0.000 0.547 75 K N 1.007 121.577 120.400 0.284 0.000 2.089 75 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 75 K C 1.984 178.723 176.600 0.231 0.000 1.048 75 K CA 1.067 57.546 56.287 0.320 0.000 0.926 75 K CB -0.112 32.511 32.500 0.206 0.000 0.714 75 K HN 0.208 nan 8.250 nan 0.000 0.448 76 A N 2.745 125.643 122.820 0.129 0.000 2.213 76 A HA -0.237 4.083 4.320 -0.000 0.000 0.192 76 A C 1.646 179.251 177.584 0.035 0.000 1.296 76 A CA 1.793 53.865 52.037 0.060 0.000 0.703 76 A CB -1.129 17.889 19.000 0.029 0.000 0.941 76 A HN 0.473 nan 8.150 nan 0.000 0.517 77 N N 0.716 119.434 118.700 0.031 0.000 2.165 77 N HA -0.248 4.492 4.740 -0.000 0.000 0.198 77 N C 1.302 176.820 175.510 0.013 0.000 0.999 77 N CA 2.299 55.362 53.050 0.022 0.000 0.893 77 N CB -1.041 37.466 38.487 0.034 0.000 1.025 77 N HN 0.496 nan 8.380 nan 0.000 0.456 78 L N -0.142 121.108 121.223 0.044 0.000 1.994 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 78 L C 2.144 178.891 176.870 -0.205 0.000 1.071 78 L CA 1.832 56.670 54.840 -0.004 0.000 0.745 78 L CB -0.828 41.317 42.059 0.144 0.000 0.892 78 L HN 0.265 nan 8.230 nan 0.000 0.431 79 T N -0.588 113.791 114.554 -0.291 0.000 3.007 79 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 79 T C 1.790 176.375 174.700 -0.191 0.000 1.107 79 T CA 0.986 62.852 62.100 -0.390 0.000 1.118 79 T CB -0.113 68.580 68.868 -0.292 0.000 0.889 79 T HN 0.445 nan 8.240 nan 0.000 0.506 80 A N 1.353 124.108 122.820 -0.109 0.000 1.903 80 A HA 0.055 4.375 4.320 -0.000 0.000 0.213 80 A C 1.784 179.333 177.584 -0.060 0.000 1.185 80 A CA 0.524 52.522 52.037 -0.065 0.000 0.628 80 A CB -0.166 18.814 19.000 -0.033 0.000 0.830 80 A HN 0.455 nan 8.150 nan 0.000 0.446 81 Q N -0.267 119.500 119.800 -0.055 0.000 2.412 81 Q HA 0.326 4.666 4.340 -0.000 0.000 0.298 81 Q C -0.274 175.693 176.000 -0.055 0.000 0.938 81 Q CA 0.004 55.785 55.803 -0.036 0.000 0.968 81 Q CB -0.222 28.514 28.738 -0.004 0.000 1.187 81 Q HN 0.845 nan 8.270 nan 0.000 0.421 82 I N -5.758 114.762 120.570 -0.082 0.000 4.245 82 I HA 0.167 4.337 4.170 -0.000 0.000 0.352 82 I C 0.365 176.438 176.117 -0.074 0.000 1.298 82 I CA -0.020 61.231 61.300 -0.082 0.000 1.147 82 I CB 0.016 37.947 38.000 -0.114 0.000 1.880 82 I HN -0.060 nan 8.210 nan 0.000 0.665 83 N N 1.738 120.399 118.700 -0.065 0.000 2.415 83 N HA 0.133 4.873 4.740 -0.000 0.000 0.174 83 N C 0.775 176.264 175.510 -0.035 0.000 1.048 83 N CA 0.375 53.393 53.050 -0.052 0.000 0.895 83 N CB 0.308 38.764 38.487 -0.052 0.000 1.036 83 N HN 0.348 nan 8.380 nan 0.000 0.449 84 K N 0.373 120.755 120.400 -0.030 0.000 2.414 84 K HA 0.243 4.563 4.320 -0.000 0.000 0.204 84 K C 0.632 177.219 176.600 -0.020 0.000 1.026 84 K CA 0.071 56.345 56.287 -0.022 0.000 1.108 84 K CB 0.955 33.444 32.500 -0.018 0.000 0.855 84 K HN 0.079 nan 8.250 nan 0.000 0.517 85 L N -1.573 119.635 121.223 -0.024 0.000 3.316 85 L HA 0.441 4.781 4.340 -0.000 0.000 0.300 85 L C -0.523 176.332 176.870 -0.024 0.000 1.128 85 L CA -0.061 54.765 54.840 -0.023 0.000 1.111 85 L CB 1.001 43.047 42.059 -0.023 0.000 1.687 85 L HN 0.071 nan 8.230 nan 0.000 0.594 86 A N 0.000 122.803 122.820 -0.029 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 86 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486