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 1vgl_1_D DATA FIRST_RESID 5 DATA SEQUENCE RKTYVLKLYV AGNTPNSVRA LKTLNNILEK EFKGVYALKV IDVLKNPQLA DATA SEQUENCE EEDKILATPC LAKVLPPPVR RIIGDLSNRE KVLIGLDLLY EEIGDQAEDD DATA SEQUENCE LGL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.220 176.300 -0.133 0.000 0.893 5 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 5 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 6 K N 1.336 121.630 120.400 -0.177 0.000 2.656 6 K HA 0.336 4.657 4.320 0.001 0.000 0.241 6 K C -1.375 174.938 176.600 -0.478 0.000 0.967 6 K CA -0.053 56.031 56.287 -0.338 0.000 0.946 6 K CB 2.050 34.423 32.500 -0.212 0.000 1.164 6 K HN -0.038 nan 8.250 nan 0.000 0.459 7 T N 1.163 115.339 114.554 -0.630 0.000 2.681 7 T HA 0.385 4.735 4.350 0.001 0.000 0.296 7 T C -1.556 172.765 174.700 -0.632 0.000 1.157 7 T CA -0.505 61.267 62.100 -0.547 0.000 1.025 7 T CB 0.411 69.160 68.868 -0.199 0.000 1.441 7 T HN 0.305 nan 8.240 nan 0.000 0.504 8 Y N 1.189 121.452 120.300 -0.062 0.000 2.452 8 Y HA 0.489 5.040 4.550 0.000 0.000 0.348 8 Y C 0.358 176.335 175.900 0.129 0.000 0.985 8 Y CA -0.520 57.632 58.100 0.085 0.000 1.214 8 Y CB 0.734 39.307 38.460 0.188 0.000 1.136 8 Y HN 0.236 nan 8.280 nan 0.000 0.523 9 V N 6.057 126.063 119.914 0.154 0.000 2.385 9 V HA 0.097 4.217 4.120 0.001 0.000 0.269 9 V C -0.218 175.937 176.094 0.102 0.000 1.043 9 V CA -0.709 61.647 62.300 0.095 0.000 0.906 9 V CB 1.061 32.892 31.823 0.014 0.000 0.995 9 V HN 0.482 nan 8.190 nan 0.000 0.467 10 L N 7.121 128.381 121.223 0.061 0.000 2.261 10 L HA 0.390 4.730 4.340 0.001 0.000 0.289 10 L C 0.224 177.064 176.870 -0.049 0.000 1.059 10 L CA 0.245 55.080 54.840 -0.008 0.000 0.816 10 L CB 0.288 42.288 42.059 -0.097 0.000 1.191 10 L HN 0.501 nan 8.230 nan 0.000 0.431 11 K N 6.689 127.059 120.400 -0.050 0.000 2.248 11 K HA 0.419 4.739 4.320 0.001 0.000 0.281 11 K C -1.123 175.352 176.600 -0.208 0.000 1.054 11 K CA -0.393 55.787 56.287 -0.178 0.000 0.903 11 K CB 0.991 33.386 32.500 -0.176 0.000 1.077 11 K HN 0.600 nan 8.250 nan 0.000 0.474 12 L N 4.715 125.773 121.223 -0.276 0.000 2.298 12 L HA 0.352 4.693 4.340 0.001 0.000 0.284 12 L C -0.908 175.815 176.870 -0.244 0.000 1.013 12 L CA -1.004 53.745 54.840 -0.153 0.000 0.824 12 L CB 0.598 42.604 42.059 -0.088 0.000 1.221 12 L HN 0.497 nan 8.230 nan 0.000 0.418 13 Y N 3.092 123.385 120.300 -0.011 0.000 2.367 13 Y HA 0.427 4.978 4.550 0.001 0.000 0.342 13 Y C 0.371 176.266 175.900 -0.009 0.000 0.979 13 Y CA -0.800 57.295 58.100 -0.008 0.000 1.161 13 Y CB 1.423 39.880 38.460 -0.006 0.000 1.155 13 Y HN 0.309 nan 8.280 nan 0.000 0.503 14 V N -0.062 119.913 119.914 0.102 0.000 2.815 14 V HA 0.943 5.063 4.120 0.001 0.000 0.314 14 V C -0.145 175.984 176.094 0.058 0.000 1.064 14 V CA -1.391 60.946 62.300 0.061 0.000 0.952 14 V CB 1.787 33.623 31.823 0.021 0.000 1.020 14 V HN 0.777 nan 8.190 nan 0.000 0.439 15 A N 2.659 125.503 122.820 0.042 0.000 3.000 15 A HA 0.857 5.178 4.320 0.001 0.000 0.315 15 A C 0.930 178.526 177.584 0.020 0.000 1.434 15 A CA 0.341 52.397 52.037 0.031 0.000 1.108 15 A CB -0.855 18.160 19.000 0.025 0.000 1.171 15 A HN 2.750 nan 8.150 nan 0.000 0.524 16 G N 1.098 109.909 108.800 0.018 0.000 2.587 16 G HA2 0.099 4.060 3.960 0.001 0.000 0.212 16 G HA3 0.099 4.060 3.960 0.001 0.000 0.212 16 G C -0.894 174.011 174.900 0.007 0.000 1.327 16 G CA -0.291 44.815 45.100 0.011 0.000 0.898 16 G HN 2.113 nan 8.290 nan 0.000 0.551 17 N N -0.934 117.769 118.700 0.005 0.000 2.929 17 N HA 0.525 5.266 4.740 0.001 0.000 0.245 17 N C -0.275 175.235 175.510 0.001 0.000 1.081 17 N CA 0.287 53.338 53.050 0.002 0.000 1.048 17 N CB 0.748 39.234 38.487 -0.001 0.000 1.629 17 N HN 1.472 nan 8.380 nan 0.000 0.598 18 T N -1.808 112.747 114.554 0.001 0.000 2.810 18 T HA 0.505 4.855 4.350 0.001 0.000 0.277 18 T C -1.816 172.884 174.700 0.000 0.000 0.973 18 T CA -1.348 60.753 62.100 0.001 0.000 0.949 18 T CB 1.338 70.207 68.868 0.001 0.000 1.075 18 T HN 0.144 nan 8.240 nan 0.000 0.537 19 P HA 0.028 nan 4.420 nan 0.000 0.221 19 P C 1.222 178.522 177.300 -0.000 0.000 1.150 19 P CA 0.622 63.722 63.100 0.000 0.000 0.800 19 P CB 0.007 31.707 31.700 0.000 0.000 0.787 20 N N -1.311 117.389 118.700 0.000 0.000 2.409 20 N HA -0.011 4.729 4.740 0.001 0.000 0.179 20 N C 1.564 177.073 175.510 -0.001 0.000 1.032 20 N CA 0.771 53.821 53.050 0.000 0.000 0.898 20 N CB -0.326 38.161 38.487 0.000 0.000 0.971 20 N HN 0.106 nan 8.380 nan 0.000 0.441 21 S N 0.543 116.242 115.700 -0.001 0.000 2.377 21 S HA 0.014 4.485 4.470 0.001 0.000 0.223 21 S C 2.243 176.840 174.600 -0.004 0.000 1.030 21 S CA 0.317 58.515 58.200 -0.003 0.000 0.970 21 S CB 0.037 63.235 63.200 -0.002 0.000 0.830 21 S HN 0.037 nan 8.310 nan 0.000 0.473 22 V N 2.107 122.019 119.914 -0.004 0.000 2.407 22 V HA -0.164 3.957 4.120 0.001 0.000 0.248 22 V C 2.442 178.535 176.094 -0.003 0.000 1.055 22 V CA 1.973 64.270 62.300 -0.004 0.000 1.049 22 V CB -0.594 31.227 31.823 -0.003 0.000 0.662 22 V HN 0.351 nan 8.190 nan 0.000 0.455 23 R N 1.086 121.585 120.500 -0.001 0.000 2.062 23 R HA -0.093 4.247 4.340 0.001 0.000 0.231 23 R C 2.243 178.544 176.300 0.001 0.000 1.136 23 R CA 1.982 58.082 56.100 0.000 0.000 0.948 23 R CB -0.870 29.430 30.300 0.001 0.000 0.845 23 R HN 0.376 nan 8.270 nan 0.000 0.430 24 A N 0.766 123.585 122.820 -0.001 0.000 1.908 24 A HA -0.118 4.202 4.320 0.001 0.000 0.218 24 A C 2.289 179.871 177.584 -0.004 0.000 1.181 24 A CA 1.622 53.658 52.037 -0.002 0.000 0.627 24 A CB -0.686 18.312 19.000 -0.004 0.000 0.818 24 A HN 0.401 nan 8.150 nan 0.000 0.445 25 L N -1.090 120.129 121.223 -0.007 0.000 2.093 25 L HA -0.163 4.178 4.340 0.001 0.000 0.208 25 L C 2.600 179.466 176.870 -0.005 0.000 1.085 25 L CA 1.504 56.337 54.840 -0.011 0.000 0.755 25 L CB -0.343 41.707 42.059 -0.016 0.000 0.904 25 L HN 0.357 nan 8.230 nan 0.000 0.435 26 K N -0.751 119.648 120.400 -0.001 0.000 2.057 26 K HA -0.113 4.208 4.320 0.001 0.000 0.206 26 K C 2.092 178.698 176.600 0.010 0.000 1.050 26 K CA 1.624 57.913 56.287 0.003 0.000 0.935 26 K CB -0.151 32.351 32.500 0.003 0.000 0.715 26 K HN 0.192 nan 8.250 nan 0.000 0.439 27 T N 1.768 116.328 114.554 0.010 0.000 2.821 27 T HA -0.108 4.243 4.350 0.001 0.000 0.267 27 T C 1.637 176.352 174.700 0.025 0.000 1.046 27 T CA 0.863 62.973 62.100 0.017 0.000 1.139 27 T CB -0.104 68.773 68.868 0.014 0.000 0.871 27 T HN 0.084 nan 8.240 nan 0.000 0.454 28 L N 1.948 123.181 121.223 0.017 0.000 2.093 28 L HA 0.063 4.403 4.340 0.001 0.000 0.208 28 L C 1.995 178.883 176.870 0.031 0.000 1.085 28 L CA 1.679 56.530 54.840 0.017 0.000 0.755 28 L CB -0.826 41.228 42.059 -0.009 0.000 0.904 28 L HN 0.228 nan 8.230 nan 0.000 0.435 29 N N -0.780 117.934 118.700 0.023 0.000 2.244 29 N HA -0.191 4.549 4.740 0.001 0.000 0.183 29 N C 1.340 176.881 175.510 0.051 0.000 1.016 29 N CA 1.025 54.094 53.050 0.033 0.000 0.866 29 N CB 0.047 38.544 38.487 0.017 0.000 0.980 29 N HN 0.425 nan 8.380 nan 0.000 0.430 30 N N 1.173 119.900 118.700 0.045 0.000 2.142 30 N HA -0.020 4.720 4.740 0.001 0.000 0.186 30 N C 1.811 177.362 175.510 0.070 0.000 1.023 30 N CA 0.687 53.765 53.050 0.046 0.000 0.852 30 N CB -0.236 38.270 38.487 0.032 0.000 0.998 30 N HN 0.318 nan 8.380 nan 0.000 0.424 31 I N 0.526 121.150 120.570 0.090 0.000 2.286 31 I HA -0.225 3.946 4.170 0.001 0.000 0.248 31 I C 1.861 178.127 176.117 0.248 0.000 1.115 31 I CA 0.804 62.189 61.300 0.142 0.000 1.392 31 I CB -0.210 37.888 38.000 0.164 0.000 1.065 31 I HN 0.095 nan 8.210 nan 0.000 0.418 32 L N 0.063 121.431 121.223 0.242 0.000 2.005 32 L HA -0.179 4.162 4.340 0.001 0.000 0.207 32 L C 2.480 179.505 176.870 0.258 0.000 1.072 32 L CA 1.253 56.296 54.840 0.338 0.000 0.744 32 L CB -0.558 41.626 42.059 0.207 0.000 0.895 32 L HN 0.125 nan 8.230 nan 0.000 0.433 33 E N -0.012 120.275 120.200 0.145 0.000 2.268 33 E HA -0.184 4.166 4.350 0.001 0.000 0.195 33 E C 1.961 178.600 176.600 0.064 0.000 0.995 33 E CA 0.874 57.331 56.400 0.095 0.000 0.836 33 E CB -0.008 29.727 29.700 0.060 0.000 0.763 33 E HN 0.323 nan 8.360 nan 0.000 0.491 34 K N 0.341 120.775 120.400 0.056 0.000 2.128 34 K HA 0.025 4.345 4.320 0.001 0.000 0.202 34 K C 1.361 177.927 176.600 -0.057 0.000 1.050 34 K CA 0.926 57.217 56.287 0.005 0.000 0.966 34 K CB 0.213 32.716 32.500 0.005 0.000 0.759 34 K HN -0.036 nan 8.250 nan 0.000 0.454 35 E N -1.122 119.007 120.200 -0.119 0.000 2.460 35 E HA 0.069 4.419 4.350 0.001 0.000 0.200 35 E C -0.174 176.002 176.600 -0.706 0.000 1.011 35 E CA 0.056 56.202 56.400 -0.423 0.000 0.912 35 E CB 0.527 29.869 29.700 -0.596 0.000 0.953 35 E HN 0.229 nan 8.360 nan 0.000 0.494 36 F N 0.797 120.792 119.950 0.075 0.000 2.815 36 F HA 0.227 4.754 4.527 0.000 0.000 0.335 36 F C 0.330 176.162 175.800 0.053 0.000 1.179 36 F CA -0.682 57.372 58.000 0.089 0.000 1.204 36 F CB 0.589 39.723 39.000 0.224 0.000 1.050 36 F HN -0.301 nan 8.300 nan 0.000 0.510 37 K N 1.028 121.499 120.400 0.118 0.000 2.491 37 K HA 0.204 4.524 4.320 0.001 0.000 0.279 37 K C 1.345 177.980 176.600 0.059 0.000 1.026 37 K CA 1.464 57.798 56.287 0.079 0.000 1.070 37 K CB 0.201 32.721 32.500 0.033 0.000 0.887 37 K HN 0.596 nan 8.250 nan 0.000 0.481 38 G N 2.118 110.946 108.800 0.046 0.000 2.267 38 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 38 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 38 G C 0.654 175.557 174.900 0.005 0.000 0.998 38 G CA 0.356 45.464 45.100 0.013 0.000 0.620 38 G HN 0.478 nan 8.290 nan 0.000 0.529 39 V N -1.037 118.890 119.914 0.022 0.000 2.672 39 V HA 0.364 4.484 4.120 0.001 0.000 0.242 39 V C 0.909 176.884 176.094 -0.197 0.000 1.059 39 V CA 1.327 63.576 62.300 -0.086 0.000 1.081 39 V CB -0.070 31.654 31.823 -0.165 0.000 0.752 39 V HN 0.404 nan 8.190 nan 0.000 0.472 40 Y N -0.794 119.605 120.300 0.166 0.000 2.477 40 Y HA 0.759 5.309 4.550 0.000 0.000 0.347 40 Y C -0.126 175.809 175.900 0.059 0.000 0.981 40 Y CA -0.686 57.472 58.100 0.097 0.000 1.033 40 Y CB 1.966 40.424 38.460 -0.004 0.000 1.245 40 Y HN 0.054 nan 8.280 nan 0.000 0.455 41 A N 2.820 125.765 122.820 0.208 0.000 2.414 41 A HA 0.725 5.045 4.320 0.001 0.000 0.306 41 A C -2.106 175.516 177.584 0.063 0.000 1.054 41 A CA -0.655 51.440 52.037 0.097 0.000 0.724 41 A CB 1.527 20.548 19.000 0.035 0.000 1.267 41 A HN 0.670 nan 8.150 nan 0.000 0.418 42 L N 1.200 122.439 121.223 0.026 0.000 2.322 42 L HA 0.870 5.210 4.340 0.001 0.000 0.279 42 L C -0.303 176.547 176.870 -0.034 0.000 1.036 42 L CA -0.202 54.631 54.840 -0.012 0.000 0.807 42 L CB 1.392 43.441 42.059 -0.017 0.000 1.226 42 L HN 0.650 nan 8.230 nan 0.000 0.433 43 K N 3.668 124.029 120.400 -0.065 0.000 2.601 43 K HA 0.590 4.910 4.320 0.001 0.000 0.249 43 K C -2.052 174.460 176.600 -0.147 0.000 0.966 43 K CA -0.442 55.790 56.287 -0.092 0.000 0.827 43 K CB 1.601 34.045 32.500 -0.093 0.000 1.178 43 K HN 0.403 nan 8.250 nan 0.000 0.437 44 V N 6.012 125.850 119.914 -0.127 0.000 2.370 44 V HA 0.487 4.607 4.120 0.001 0.000 0.279 44 V C -0.390 175.607 176.094 -0.161 0.000 1.029 44 V CA -0.678 61.536 62.300 -0.143 0.000 0.870 44 V CB 0.999 32.773 31.823 -0.082 0.000 0.984 44 V HN 0.655 nan 8.190 nan 0.000 0.451 45 I N 4.220 124.645 120.570 -0.242 0.000 2.354 45 I HA 0.335 4.505 4.170 0.001 0.000 0.286 45 I C -0.103 175.983 176.117 -0.051 0.000 1.007 45 I CA -0.073 61.120 61.300 -0.177 0.000 1.167 45 I CB 1.492 39.301 38.000 -0.317 0.000 1.320 45 I HN 0.467 nan 8.210 nan 0.000 0.458 46 D N 5.842 126.235 120.400 -0.011 0.000 2.380 46 D HA 0.108 4.748 4.640 0.001 0.000 0.230 46 D C 1.149 177.476 176.300 0.045 0.000 1.154 46 D CA -0.182 53.829 54.000 0.019 0.000 0.859 46 D CB 1.524 42.327 40.800 0.005 0.000 1.045 46 D HN 0.382 nan 8.370 nan 0.000 0.495 47 V N 2.562 122.521 119.914 0.075 0.000 3.141 47 V HA -0.074 4.046 4.120 0.001 0.000 0.265 47 V C 1.718 177.837 176.094 0.042 0.000 1.126 47 V CA 0.537 62.881 62.300 0.074 0.000 1.141 47 V CB -0.400 31.476 31.823 0.089 0.000 0.743 47 V HN 0.357 nan 8.190 nan 0.000 0.492 48 L N 0.128 121.371 121.223 0.033 0.000 2.209 48 L HA 0.144 4.485 4.340 0.001 0.000 0.207 48 L C 2.525 179.406 176.870 0.017 0.000 1.094 48 L CA 1.542 56.395 54.840 0.021 0.000 0.790 48 L CB -0.638 41.431 42.059 0.017 0.000 0.932 48 L HN 0.294 nan 8.230 nan 0.000 0.447 49 K N -0.423 119.987 120.400 0.017 0.000 2.098 49 K HA 0.075 4.395 4.320 0.001 0.000 0.203 49 K C -0.036 176.573 176.600 0.016 0.000 1.051 49 K CA 0.671 56.966 56.287 0.013 0.000 0.957 49 K CB 0.039 32.544 32.500 0.009 0.000 0.738 49 K HN 0.267 nan 8.250 nan 0.000 0.447 50 N N 0.933 119.647 118.700 0.022 0.000 2.716 50 N HA 0.150 4.890 4.740 0.001 0.000 0.253 50 N C -2.424 173.108 175.510 0.037 0.000 1.170 50 N CA -1.206 51.859 53.050 0.026 0.000 0.807 50 N CB 1.767 40.269 38.487 0.026 0.000 1.183 50 N HN -0.184 nan 8.380 nan 0.000 0.524 51 P HA -0.199 nan 4.420 nan 0.000 0.211 51 P C 0.102 177.420 177.300 0.030 0.000 1.179 51 P CA 0.958 64.075 63.100 0.028 0.000 0.910 51 P CB 0.268 31.979 31.700 0.017 0.000 0.785 52 Q N 0.243 120.057 119.800 0.024 0.000 2.264 52 Q HA 0.011 4.351 4.340 0.001 0.000 0.296 52 Q C -0.423 175.597 176.000 0.034 0.000 1.103 52 Q CA 0.120 55.936 55.803 0.022 0.000 0.967 52 Q CB -0.459 28.289 28.738 0.017 0.000 1.090 52 Q HN 0.119 nan 8.270 nan 0.000 0.379 53 L N 3.025 124.266 121.223 0.030 0.000 2.417 53 L HA 0.333 4.674 4.340 0.001 0.000 0.268 53 L C 0.339 177.232 176.870 0.039 0.000 1.158 53 L CA -0.571 54.296 54.840 0.045 0.000 0.819 53 L CB 0.883 42.951 42.059 0.015 0.000 1.112 53 L HN 0.694 nan 8.230 nan 0.000 0.458 54 A N 2.138 124.991 122.820 0.055 0.000 2.425 54 A HA 0.074 4.394 4.320 0.001 0.000 0.249 54 A C 1.175 178.780 177.584 0.035 0.000 1.084 54 A CA -0.222 51.840 52.037 0.042 0.000 0.781 54 A CB 0.283 19.313 19.000 0.049 0.000 1.019 54 A HN 0.960 nan 8.150 nan 0.000 0.490 55 E N 0.562 120.777 120.200 0.024 0.000 2.164 55 E HA -0.267 4.084 4.350 0.001 0.000 0.206 55 E C 1.439 178.052 176.600 0.021 0.000 1.032 55 E CA 1.947 58.358 56.400 0.018 0.000 0.832 55 E CB 0.105 29.815 29.700 0.016 0.000 0.742 55 E HN 0.838 nan 8.360 nan 0.000 0.460 56 E N 0.709 120.927 120.200 0.030 0.000 2.481 56 E HA -0.027 4.323 4.350 0.001 0.000 0.195 56 E C -0.197 176.432 176.600 0.048 0.000 1.047 56 E CA 0.256 56.677 56.400 0.036 0.000 0.867 56 E CB -0.168 29.555 29.700 0.038 0.000 0.858 56 E HN 0.117 nan 8.360 nan 0.000 0.513 57 D N 2.311 122.745 120.400 0.056 0.000 2.345 57 D HA 0.202 4.843 4.640 0.001 0.000 0.247 57 D C -0.087 176.218 176.300 0.009 0.000 1.108 57 D CA 0.183 54.232 54.000 0.081 0.000 0.894 57 D CB 0.844 41.722 40.800 0.131 0.000 1.203 57 D HN 0.115 nan 8.370 nan 0.000 0.430 58 K N 1.346 121.740 120.400 -0.010 0.000 2.535 58 K HA 0.509 4.830 4.320 0.001 0.000 0.251 58 K C -1.418 175.067 176.600 -0.191 0.000 0.942 58 K CA -0.697 55.536 56.287 -0.089 0.000 0.798 58 K CB 1.196 33.678 32.500 -0.029 0.000 1.267 58 K HN 0.283 nan 8.250 nan 0.000 0.434 59 I N 4.896 125.268 120.570 -0.330 0.000 2.321 59 I HA 0.319 4.490 4.170 0.001 0.000 0.291 59 I C -0.366 175.656 176.117 -0.158 0.000 0.998 59 I CA -0.970 60.089 61.300 -0.402 0.000 1.227 59 I CB 0.993 38.645 38.000 -0.579 0.000 1.368 59 I HN 0.457 nan 8.210 nan 0.000 0.466 60 L N 4.760 125.945 121.223 -0.064 0.000 2.313 60 L HA 0.710 5.050 4.340 0.001 0.000 0.268 60 L C 0.480 177.343 176.870 -0.013 0.000 1.010 60 L CA -0.980 53.843 54.840 -0.028 0.000 0.814 60 L CB 1.702 43.759 42.059 -0.003 0.000 1.304 60 L HN 0.615 nan 8.230 nan 0.000 0.441 61 A N 0.317 123.129 122.820 -0.013 0.000 2.462 61 A HA 0.246 4.567 4.320 0.001 0.000 0.243 61 A C 1.066 178.649 177.584 -0.002 0.000 1.076 61 A CA -0.068 51.964 52.037 -0.008 0.000 0.773 61 A CB 0.387 19.381 19.000 -0.011 0.000 1.010 61 A HN 0.858 nan 8.150 nan 0.000 0.493 62 T N 3.169 117.722 114.554 -0.001 0.000 2.674 62 T HA -0.074 4.276 4.350 0.001 0.000 0.265 62 T C -0.628 174.065 174.700 -0.012 0.000 1.039 62 T CA 2.321 64.418 62.100 -0.004 0.000 1.150 62 T CB -1.001 67.864 68.868 -0.004 0.000 0.864 62 T HN 0.614 nan 8.240 nan 0.000 0.427 63 P HA -0.018 nan 4.420 nan 0.000 0.219 63 P C 1.315 178.607 177.300 -0.013 0.000 1.146 63 P CA 0.686 63.779 63.100 -0.012 0.000 0.808 63 P CB -0.228 31.466 31.700 -0.010 0.000 0.779 64 C N -1.360 117.933 119.300 -0.011 0.000 2.548 64 C HA -0.090 4.371 4.460 0.001 0.000 0.284 64 C C 2.670 177.652 174.990 -0.013 0.000 1.252 64 C CA 0.591 59.603 59.018 -0.010 0.000 1.725 64 C CB -1.695 26.041 27.740 -0.007 0.000 2.098 64 C HN 0.160 nan 8.230 nan 0.000 0.471 65 L N 1.019 122.234 121.223 -0.013 0.000 1.961 65 L HA -0.146 4.194 4.340 0.001 0.000 0.210 65 L C 2.880 179.726 176.870 -0.040 0.000 1.072 65 L CA 1.740 56.567 54.840 -0.021 0.000 0.749 65 L CB -0.846 41.205 42.059 -0.013 0.000 0.889 65 L HN 0.398 nan 8.230 nan 0.000 0.432 66 A N -0.380 122.414 122.820 -0.044 0.000 2.023 66 A HA -0.354 3.967 4.320 0.001 0.000 0.223 66 A C 2.187 179.736 177.584 -0.058 0.000 1.180 66 A CA 2.347 54.348 52.037 -0.061 0.000 0.659 66 A CB -0.599 18.372 19.000 -0.048 0.000 0.817 66 A HN 0.319 nan 8.150 nan 0.000 0.466 67 K N -0.731 119.645 120.400 -0.040 0.000 2.280 67 K HA -0.072 4.248 4.320 0.001 0.000 0.202 67 K C 1.391 177.972 176.600 -0.033 0.000 1.047 67 K CA 1.345 57.614 56.287 -0.031 0.000 0.942 67 K CB -0.171 32.316 32.500 -0.020 0.000 0.739 67 K HN 0.588 nan 8.250 nan 0.000 0.457 68 V N -1.647 118.242 119.914 -0.042 0.000 3.542 68 V HA 0.292 4.412 4.120 0.001 0.000 0.296 68 V C 0.308 176.368 176.094 -0.056 0.000 1.364 68 V CA -0.323 61.955 62.300 -0.036 0.000 1.118 68 V CB -0.622 31.183 31.823 -0.030 0.000 0.972 68 V HN -0.045 nan 8.190 nan 0.000 0.430 69 L N 0.718 121.878 121.223 -0.105 0.000 2.387 69 L HA 0.568 4.909 4.340 0.001 0.000 0.266 69 L C -2.198 174.582 176.870 -0.150 0.000 1.059 69 L CA -2.017 52.699 54.840 -0.206 0.000 0.801 69 L CB 1.024 42.908 42.059 -0.292 0.000 1.223 69 L HN 0.033 nan 8.230 nan 0.000 0.456 70 P HA 0.120 nan 4.420 nan 0.000 0.271 70 P C -2.176 175.100 177.300 -0.041 0.000 1.218 70 P CA -1.071 61.987 63.100 -0.071 0.000 0.780 70 P CB 0.185 31.786 31.700 -0.165 0.000 0.901 71 P HA -0.161 nan 4.420 nan 0.000 0.216 71 P C -1.116 176.201 177.300 0.029 0.000 1.154 71 P CA 2.436 65.553 63.100 0.029 0.000 0.865 71 P CB -1.478 30.253 31.700 0.051 0.000 0.789 72 P HA -0.067 nan 4.420 nan 0.000 0.217 72 P C 1.586 178.894 177.300 0.014 0.000 1.151 72 P CA 1.223 64.362 63.100 0.065 0.000 0.828 72 P CB -0.344 31.438 31.700 0.137 0.000 0.788 73 V N 2.014 121.904 119.914 -0.041 0.000 2.379 73 V HA -0.187 3.933 4.120 0.001 0.000 0.245 73 V C 2.942 178.974 176.094 -0.104 0.000 1.044 73 V CA 2.199 64.431 62.300 -0.113 0.000 1.036 73 V CB -1.268 30.392 31.823 -0.272 0.000 0.664 73 V HN 0.180 nan 8.190 nan 0.000 0.453 74 R N 0.309 120.750 120.500 -0.098 0.000 2.235 74 R HA -0.079 4.261 4.340 0.001 0.000 0.213 74 R C 2.226 178.501 176.300 -0.043 0.000 1.059 74 R CA 1.115 57.170 56.100 -0.075 0.000 0.997 74 R CB -0.391 29.868 30.300 -0.068 0.000 0.884 74 R HN 0.352 nan 8.270 nan 0.000 0.462 75 R N 0.989 121.472 120.500 -0.029 0.000 2.062 75 R HA 0.042 4.382 4.340 0.001 0.000 0.231 75 R C 2.216 178.507 176.300 -0.015 0.000 1.136 75 R CA 1.694 57.786 56.100 -0.013 0.000 0.948 75 R CB -0.219 30.081 30.300 -0.000 0.000 0.845 75 R HN 0.237 nan 8.270 nan 0.000 0.430 76 I N 0.515 121.074 120.570 -0.018 0.000 2.361 76 I HA -0.268 3.902 4.170 0.001 0.000 0.251 76 I C 2.138 178.241 176.117 -0.023 0.000 1.133 76 I CA 1.095 62.385 61.300 -0.017 0.000 1.413 76 I CB -0.103 37.887 38.000 -0.017 0.000 1.073 76 I HN 0.228 nan 8.210 nan 0.000 0.424 77 I N 0.555 121.104 120.570 -0.035 0.000 2.315 77 I HA -0.205 3.966 4.170 0.001 0.000 0.248 77 I C 2.613 178.717 176.117 -0.021 0.000 1.117 77 I CA 1.502 62.781 61.300 -0.034 0.000 1.404 77 I CB -0.647 37.323 38.000 -0.050 0.000 1.071 77 I HN 0.256 nan 8.210 nan 0.000 0.419 78 G N 0.215 109.003 108.800 -0.020 0.000 2.418 78 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 78 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 78 G C 1.225 176.120 174.900 -0.009 0.000 1.158 78 G CA 0.898 45.990 45.100 -0.013 0.000 0.771 78 G HN 0.272 nan 8.290 nan 0.000 0.545 79 D N 0.227 120.622 120.400 -0.008 0.000 2.178 79 D HA -0.011 4.629 4.640 0.001 0.000 0.202 79 D C 2.594 178.892 176.300 -0.005 0.000 0.974 79 D CA 0.269 54.266 54.000 -0.005 0.000 0.841 79 D CB -0.128 40.670 40.800 -0.004 0.000 0.953 79 D HN 0.285 nan 8.370 nan 0.000 0.478 80 L N 0.571 121.790 121.223 -0.007 0.000 2.056 80 L HA -0.143 4.197 4.340 0.001 0.000 0.207 80 L C 2.441 179.311 176.870 -0.001 0.000 1.078 80 L CA 1.231 56.068 54.840 -0.004 0.000 0.749 80 L CB -0.319 41.736 42.059 -0.007 0.000 0.901 80 L HN 0.099 nan 8.230 nan 0.000 0.433 81 S N -0.664 115.035 115.700 -0.002 0.000 2.303 81 S HA -0.065 4.406 4.470 0.001 0.000 0.207 81 S C 1.716 176.316 174.600 -0.000 0.000 1.025 81 S CA 0.575 58.776 58.200 0.001 0.000 0.953 81 S CB -0.655 62.545 63.200 0.000 0.000 0.932 81 S HN 0.317 nan 8.310 nan 0.000 0.472 82 N N 1.733 120.432 118.700 -0.002 0.000 2.104 82 N HA -0.104 4.636 4.740 0.001 0.000 0.190 82 N C 2.007 177.516 175.510 -0.001 0.000 1.024 82 N CA 1.498 54.547 53.050 -0.002 0.000 0.853 82 N CB -0.313 38.172 38.487 -0.003 0.000 1.008 82 N HN 0.386 nan 8.380 nan 0.000 0.424 83 R N 1.042 121.541 120.500 -0.001 0.000 2.041 83 R HA 0.053 4.394 4.340 0.001 0.000 0.221 83 R C 1.955 178.255 176.300 0.000 0.000 1.196 83 R CA 0.983 57.083 56.100 -0.001 0.000 0.969 83 R CB -0.396 29.904 30.300 -0.001 0.000 0.858 83 R HN -0.087 nan 8.270 nan 0.000 0.444 84 E N 0.939 121.139 120.200 0.000 0.000 2.150 84 E HA -0.063 4.288 4.350 0.001 0.000 0.193 84 E C -0.218 176.384 176.600 0.002 0.000 0.985 84 E CA 0.985 57.386 56.400 0.001 0.000 0.814 84 E CB 0.269 29.969 29.700 0.001 0.000 0.752 84 E HN 0.193 nan 8.360 nan 0.000 0.466 85 K N -1.264 119.137 120.400 0.002 0.000 3.192 85 K HA -0.160 4.160 4.320 0.001 0.000 0.278 85 K C 0.889 177.493 176.600 0.007 0.000 1.164 85 K CA 0.881 57.170 56.287 0.004 0.000 0.816 85 K CB -2.750 29.752 32.500 0.003 0.000 1.256 85 K HN 0.277 nan 8.250 nan 0.000 0.497 86 V N -3.046 116.873 119.914 0.008 0.000 3.471 86 V HA 0.171 4.291 4.120 0.001 0.000 0.258 86 V C 0.915 177.021 176.094 0.020 0.000 1.192 86 V CA 0.129 62.436 62.300 0.012 0.000 1.116 86 V CB 0.054 31.882 31.823 0.009 0.000 0.792 86 V HN 0.218 nan 8.190 nan 0.000 0.459 87 L N 1.583 122.817 121.223 0.018 0.000 2.342 87 L HA 0.445 4.785 4.340 0.001 0.000 0.285 87 L C 0.896 177.787 176.870 0.034 0.000 1.095 87 L CA 0.370 55.227 54.840 0.028 0.000 0.843 87 L CB 0.272 42.342 42.059 0.018 0.000 1.201 87 L HN 0.137 nan 8.230 nan 0.000 0.445 88 I N 3.563 124.166 120.570 0.055 0.000 2.141 88 I HA 0.120 4.290 4.170 0.001 0.000 0.236 88 I C 1.333 177.474 176.117 0.040 0.000 1.071 88 I CA 1.196 62.522 61.300 0.044 0.000 1.345 88 I CB -0.426 37.606 38.000 0.054 0.000 1.066 88 I HN 0.750 nan 8.210 nan 0.000 0.406 89 G N -0.357 108.495 108.800 0.086 0.000 2.634 89 G HA2 0.611 4.571 3.960 0.001 0.000 0.309 89 G HA3 0.611 4.571 3.960 0.001 0.000 0.309 89 G C -1.452 173.559 174.900 0.185 0.000 1.299 89 G CA -0.394 44.751 45.100 0.076 0.000 0.798 89 G HN 0.234 nan 8.290 nan 0.000 0.490 90 L N -3.274 118.047 121.223 0.164 0.000 2.503 90 L HA 1.021 5.362 4.340 0.001 0.000 0.248 90 L C -2.054 174.942 176.870 0.209 0.000 1.126 90 L CA -0.946 54.023 54.840 0.215 0.000 0.929 90 L CB 2.331 44.435 42.059 0.076 0.000 1.544 90 L HN 0.567 nan 8.230 nan 0.000 0.404 91 D N 0.121 120.631 120.400 0.183 0.000 2.706 91 D HA 0.605 5.246 4.640 0.001 0.000 0.225 91 D C -2.114 174.249 176.300 0.104 0.000 1.241 91 D CA -0.154 53.937 54.000 0.152 0.000 0.784 91 D CB 2.936 43.875 40.800 0.231 0.000 1.521 91 D HN 0.652 nan 8.370 nan 0.000 0.461 92 L N 3.297 124.580 121.223 0.101 0.000 2.376 92 L HA 0.696 5.037 4.340 0.001 0.000 0.275 92 L C -1.721 175.254 176.870 0.176 0.000 0.987 92 L CA -0.263 54.654 54.840 0.129 0.000 0.828 92 L CB 1.225 43.349 42.059 0.108 0.000 1.249 92 L HN 0.458 nan 8.230 nan 0.000 0.409 93 L N 4.506 125.852 121.223 0.204 0.000 2.431 93 L HA 0.393 4.733 4.340 0.001 0.000 0.266 93 L C -1.420 175.587 176.870 0.227 0.000 0.978 93 L CA -0.827 54.140 54.840 0.212 0.000 0.822 93 L CB 2.243 44.381 42.059 0.132 0.000 1.310 93 L HN 0.503 nan 8.230 nan 0.000 0.409 94 Y N 3.306 123.669 120.300 0.105 0.000 2.486 94 Y HA 0.299 4.849 4.550 0.001 0.000 0.348 94 Y C -0.137 175.718 175.900 -0.075 0.000 1.000 94 Y CA 0.059 58.102 58.100 -0.094 0.000 1.253 94 Y CB 0.455 38.834 38.460 -0.135 0.000 1.140 94 Y HN 0.532 nan 8.280 nan 0.000 0.526 95 E N 3.545 123.509 120.200 -0.394 0.000 2.429 95 E HA 0.256 4.606 4.350 0.001 0.000 0.276 95 E C -1.558 174.840 176.600 -0.336 0.000 0.953 95 E CA -1.281 54.974 56.400 -0.243 0.000 0.787 95 E CB 1.813 31.454 29.700 -0.098 0.000 1.307 95 E HN 0.581 nan 8.360 nan 0.000 0.458 96 E N 1.728 121.818 120.200 -0.183 0.000 2.283 96 E HA 0.301 4.652 4.350 0.001 0.000 0.278 96 E C -0.949 175.584 176.600 -0.112 0.000 1.027 96 E CA -0.450 55.858 56.400 -0.153 0.000 0.843 96 E CB 0.794 30.445 29.700 -0.082 0.000 1.062 96 E HN 0.434 nan 8.360 nan 0.000 0.401 97 I N 4.319 124.824 120.570 -0.109 0.000 2.420 97 I HA 0.344 4.514 4.170 0.001 0.000 0.282 97 I C 0.593 176.676 176.117 -0.056 0.000 1.019 97 I CA -0.322 60.932 61.300 -0.076 0.000 1.130 97 I CB 1.659 39.611 38.000 -0.080 0.000 1.262 97 I HN 0.789 nan 8.210 nan 0.000 0.454 98 G N 3.167 111.942 108.800 -0.041 0.000 2.448 98 G HA2 -0.011 3.949 3.960 0.001 0.000 0.205 98 G HA3 -0.011 3.949 3.960 0.001 0.000 0.205 98 G C 0.607 175.494 174.900 -0.023 0.000 1.409 98 G CA 0.159 45.241 45.100 -0.030 0.000 0.562 98 G HN 0.411 nan 8.290 nan 0.000 1.078 99 D N 0.996 121.383 120.400 -0.022 0.000 2.305 99 D HA 0.148 4.788 4.640 0.001 0.000 0.206 99 D C 1.199 177.489 176.300 -0.017 0.000 0.974 99 D CA 0.118 54.108 54.000 -0.017 0.000 0.871 99 D CB 0.167 40.958 40.800 -0.014 0.000 0.947 99 D HN 0.328 nan 8.370 nan 0.000 0.516 100 Q N 0.621 120.408 119.800 -0.022 0.000 2.333 100 Q HA 0.230 4.570 4.340 0.001 0.000 0.299 100 Q C -0.087 175.902 176.000 -0.019 0.000 1.067 100 Q CA 0.029 55.819 55.803 -0.022 0.000 0.943 100 Q CB 0.743 29.463 28.738 -0.029 0.000 1.233 100 Q HN 0.101 nan 8.270 nan 0.000 0.401 101 A N 2.110 124.920 122.820 -0.017 0.000 2.409 101 A HA 0.443 4.763 4.320 0.001 0.000 0.262 101 A C 0.146 177.721 177.584 -0.015 0.000 1.113 101 A CA -0.013 52.016 52.037 -0.014 0.000 0.790 101 A CB 0.232 19.225 19.000 -0.013 0.000 1.046 101 A HN 0.764 nan 8.150 nan 0.000 0.496 102 E N 2.097 122.290 120.200 -0.012 0.000 2.191 102 E HA 0.638 4.988 4.350 0.001 0.000 0.274 102 E C -0.301 176.295 176.600 -0.007 0.000 0.948 102 E CA -0.206 56.188 56.400 -0.010 0.000 0.802 102 E CB 1.215 30.910 29.700 -0.008 0.000 1.137 102 E HN 0.935 nan 8.360 nan 0.000 0.397 103 D N -0.631 119.765 120.400 -0.006 0.000 3.235 103 D HA 0.016 4.657 4.640 0.001 0.000 0.360 103 D C 0.006 176.304 176.300 -0.003 0.000 1.465 103 D CA -0.350 53.647 54.000 -0.005 0.000 0.874 103 D CB -0.113 40.683 40.800 -0.007 0.000 1.465 103 D HN 0.325 nan 8.370 nan 0.000 0.533 104 D N -0.275 120.123 120.400 -0.003 0.000 2.116 104 D HA -0.056 4.584 4.640 0.001 0.000 0.193 104 D C 1.091 177.389 176.300 -0.004 0.000 0.998 104 D CA 1.206 55.204 54.000 -0.002 0.000 0.836 104 D CB 0.210 41.008 40.800 -0.003 0.000 0.951 104 D HN 0.208 nan 8.370 nan 0.000 0.449 105 L N 0.532 121.750 121.223 -0.010 0.000 3.064 105 L HA 0.240 4.581 4.340 0.001 0.000 0.233 105 L C 1.255 178.113 176.870 -0.021 0.000 1.333 105 L CA -0.327 54.503 54.840 -0.016 0.000 1.140 105 L CB 0.187 42.233 42.059 -0.022 0.000 1.519 105 L HN 0.088 nan 8.230 nan 0.000 0.493 106 G N 0.535 109.327 108.800 -0.013 0.000 2.574 106 G HA2 -0.301 3.659 3.960 0.001 0.000 0.286 106 G HA3 -0.301 3.659 3.960 0.001 0.000 0.286 106 G C -0.037 174.851 174.900 -0.020 0.000 1.212 106 G CA -0.090 45.002 45.100 -0.013 0.000 0.979 106 G HN 0.206 nan 8.290 nan 0.000 0.557 107 L N 0.000 121.207 121.223 -0.027 0.000 2.949 107 L HA 0.000 4.340 4.340 0.001 0.000 0.249 107 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 107 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502