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 2b5s_1_B DATA FIRST_RESID 0 DATA SEQUENCE MITcGQVSSS LAPcIPYVRG GGAVPPAccN GIRNVNNLAR TTPDRQAAcN DATA SEQUENCE cLKQLSASVP GVNPNNAAAL PGKcGVSIPY KISASTNcAT VK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 I N 1.988 122.561 120.570 0.005 0.000 2.548 1 I HA 0.299 4.469 4.170 0.000 0.000 0.258 1 I C -0.643 175.476 176.117 0.004 0.000 1.335 1 I CA 0.606 61.911 61.300 0.009 0.000 1.208 1 I CB 1.205 39.214 38.000 0.016 0.000 1.540 1 I HN 0.937 nan 8.210 nan 0.000 0.450 2 T N 1.884 116.440 114.554 0.004 0.000 2.813 2 T HA 0.203 4.553 4.350 0.000 0.000 0.297 2 T C 1.473 176.175 174.700 0.003 0.000 1.036 2 T CA 0.125 62.226 62.100 0.001 0.000 1.044 2 T CB 0.947 69.815 68.868 0.001 0.000 0.993 2 T HN 0.669 nan 8.240 nan 0.000 0.535 3 c N 1.614 120.214 118.600 0.000 0.000 2.432 3 c HA 0.135 4.706 4.570 0.000 0.000 0.280 3 c C 3.028 177.122 174.090 0.006 0.000 1.353 3 c CA 0.707 57.037 56.329 0.003 0.000 1.766 3 c CB -1.828 40.681 42.510 -0.001 0.000 1.924 3 c HN 1.084 nan 8.230 nan 0.000 0.509 4 G N -0.180 108.623 108.800 0.005 0.000 2.402 4 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 4 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 4 G C 1.581 176.485 174.900 0.008 0.000 1.162 4 G CA 0.453 45.557 45.100 0.006 0.000 0.777 4 G HN 0.668 nan 8.290 nan 0.000 0.539 5 Q N -0.193 119.612 119.800 0.008 0.000 2.167 5 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 5 Q C 2.798 178.806 176.000 0.014 0.000 0.970 5 Q CA 0.949 56.758 55.803 0.010 0.000 0.855 5 Q CB -0.109 28.635 28.738 0.009 0.000 0.911 5 Q HN 0.401 nan 8.270 nan 0.000 0.438 6 V N 1.076 121.000 119.914 0.016 0.000 2.270 6 V HA -0.277 3.843 4.120 0.000 0.000 0.245 6 V C 2.495 178.602 176.094 0.021 0.000 1.043 6 V CA 2.083 64.397 62.300 0.023 0.000 1.014 6 V CB -0.850 30.989 31.823 0.026 0.000 0.645 6 V HN 0.480 nan 8.190 nan 0.000 0.447 7 S N -0.080 115.630 115.700 0.018 0.000 2.368 7 S HA -0.201 4.269 4.470 0.000 0.000 0.225 7 S C 2.039 176.648 174.600 0.015 0.000 1.030 7 S CA 1.786 59.997 58.200 0.017 0.000 0.999 7 S CB -0.643 62.566 63.200 0.014 0.000 0.844 7 S HN 0.494 nan 8.310 nan 0.000 0.459 8 S N 1.874 117.582 115.700 0.012 0.000 2.383 8 S HA -0.011 4.459 4.470 0.000 0.000 0.227 8 S C 2.186 176.793 174.600 0.011 0.000 1.026 8 S CA 1.217 59.423 58.200 0.011 0.000 0.981 8 S CB -0.550 62.655 63.200 0.009 0.000 0.818 8 S HN 0.642 nan 8.310 nan 0.000 0.472 9 S N 1.404 117.111 115.700 0.012 0.000 2.383 9 S HA 0.134 4.604 4.470 0.000 0.000 0.227 9 S C 1.474 176.081 174.600 0.011 0.000 1.026 9 S CA 0.816 59.022 58.200 0.011 0.000 0.981 9 S CB -0.180 63.027 63.200 0.013 0.000 0.818 9 S HN 0.405 nan 8.310 nan 0.000 0.472 10 L N 0.689 121.921 121.223 0.016 0.000 2.640 10 L HA 0.304 4.644 4.340 0.000 0.000 0.230 10 L C 2.313 179.195 176.870 0.021 0.000 1.123 10 L CA 0.158 55.008 54.840 0.018 0.000 0.900 10 L CB -0.494 41.580 42.059 0.025 0.000 1.146 10 L HN 0.231 nan 8.230 nan 0.000 0.484 11 A N 1.606 124.437 122.820 0.018 0.000 1.927 11 A HA -0.155 4.165 4.320 0.000 0.000 0.220 11 A C -0.140 177.458 177.584 0.023 0.000 1.185 11 A CA 1.766 53.815 52.037 0.020 0.000 0.639 11 A CB -1.647 17.362 19.000 0.015 0.000 0.820 11 A HN 0.286 nan 8.150 nan 0.000 0.451 12 P HA -0.054 nan 4.420 nan 0.000 0.226 12 P C 0.902 178.222 177.300 0.033 0.000 1.146 12 P CA 0.841 63.953 63.100 0.021 0.000 0.773 12 P CB -0.301 31.406 31.700 0.011 0.000 0.772 13 c N -1.646 116.977 118.600 0.037 0.000 2.618 13 c HA 0.099 4.669 4.570 0.000 0.000 0.264 13 c C 2.428 176.574 174.090 0.092 0.000 1.334 13 c CA -0.214 56.153 56.329 0.063 0.000 1.731 13 c CB -1.531 41.007 42.510 0.047 0.000 1.852 13 c HN 0.192 nan 8.230 nan 0.000 0.566 14 I N 2.528 123.136 120.570 0.064 0.000 2.118 14 I HA -0.144 4.026 4.170 0.000 0.000 0.241 14 I C -0.036 176.117 176.117 0.059 0.000 1.070 14 I CA 2.003 63.335 61.300 0.055 0.000 1.327 14 I CB -2.402 35.619 38.000 0.035 0.000 1.034 14 I HN 0.174 nan 8.210 nan 0.000 0.405 15 P HA -0.224 nan 4.420 nan 0.000 0.215 15 P C 1.944 179.276 177.300 0.053 0.000 1.157 15 P CA 1.558 64.688 63.100 0.049 0.000 0.874 15 P CB -0.232 31.501 31.700 0.055 0.000 0.790 16 Y N 0.766 121.067 120.300 0.002 0.000 2.145 16 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 16 Y C 2.060 177.961 175.900 0.002 0.000 1.145 16 Y CA 1.478 59.578 58.100 0.001 0.000 1.148 16 Y CB -0.925 37.536 38.460 0.000 0.000 0.981 16 Y HN -0.215 nan 8.280 nan 0.000 0.507 17 V N -1.285 118.715 119.914 0.144 0.000 2.720 17 V HA -0.208 3.912 4.120 0.000 0.000 0.256 17 V C 2.022 178.096 176.094 -0.032 0.000 1.082 17 V CA 2.063 64.404 62.300 0.068 0.000 1.101 17 V CB -0.682 31.197 31.823 0.093 0.000 0.693 17 V HN 0.326 nan 8.190 nan 0.000 0.479 18 R N 0.523 120.997 120.500 -0.043 0.000 2.189 18 R HA 0.291 4.631 4.340 0.000 0.000 0.203 18 R C 1.992 178.237 176.300 -0.091 0.000 1.012 18 R CA 0.854 56.923 56.100 -0.051 0.000 1.015 18 R CB 0.156 30.442 30.300 -0.024 0.000 0.938 18 R HN 0.620 nan 8.270 nan 0.000 0.472 19 G N -1.099 107.613 108.800 -0.148 0.000 3.738 19 G HA2 0.341 4.301 3.960 0.000 0.000 0.241 19 G HA3 0.341 4.301 3.960 0.000 0.000 0.241 19 G C 0.449 175.184 174.900 -0.275 0.000 1.068 19 G CA 0.170 45.173 45.100 -0.162 0.000 0.899 19 G HN 0.478 nan 8.290 nan 0.000 0.519 20 G N 0.079 108.546 108.800 -0.555 0.000 2.552 20 G HA2 0.322 4.282 3.960 0.000 0.000 0.265 20 G HA3 0.322 4.282 3.960 0.000 0.000 0.265 20 G C 1.169 175.818 174.900 -0.418 0.000 1.234 20 G CA 1.064 45.596 45.100 -0.946 0.000 0.944 20 G HN 2.254 nan 8.290 nan 0.000 0.568 21 G N -0.935 107.779 108.800 -0.143 0.000 2.545 21 G HA2 0.361 4.322 3.960 0.000 0.000 0.240 21 G HA3 0.361 4.322 3.960 0.000 0.000 0.240 21 G C 0.928 175.948 174.900 0.199 0.000 1.172 21 G CA 1.919 47.043 45.100 0.041 0.000 0.949 21 G HN 2.714 nan 8.290 nan 0.000 0.574 22 A N -0.354 122.562 122.820 0.160 0.000 2.477 22 A HA 0.548 4.868 4.320 0.000 0.000 0.246 22 A C 0.591 178.279 177.584 0.174 0.000 1.078 22 A CA 0.653 52.774 52.037 0.140 0.000 0.770 22 A CB 0.521 19.568 19.000 0.079 0.000 1.011 22 A HN 1.770 nan 8.150 nan 0.000 0.494 23 V N 5.629 125.573 119.914 0.050 0.000 2.339 23 V HA 0.230 4.351 4.120 0.000 0.000 0.261 23 V C -2.072 173.986 176.094 -0.059 0.000 1.058 23 V CA -1.106 61.129 62.300 -0.107 0.000 0.897 23 V CB 0.374 32.104 31.823 -0.155 0.000 1.052 23 V HN 0.795 nan 8.190 nan 0.000 0.480 24 P HA 0.267 nan 4.420 nan 0.000 0.276 24 P C -2.117 175.160 177.300 -0.037 0.000 1.243 24 P CA -1.485 61.602 63.100 -0.021 0.000 0.768 24 P CB 0.556 32.259 31.700 0.005 0.000 0.856 25 P HA -0.248 nan 4.420 nan 0.000 0.215 25 P C 1.285 178.571 177.300 -0.023 0.000 1.157 25 P CA 1.845 64.930 63.100 -0.025 0.000 0.874 25 P CB -0.161 31.530 31.700 -0.015 0.000 0.790 26 A N -1.116 121.695 122.820 -0.015 0.000 1.933 26 A HA -0.245 4.076 4.320 0.000 0.000 0.218 26 A C 2.481 180.056 177.584 -0.015 0.000 1.175 26 A CA 1.800 53.830 52.037 -0.011 0.000 0.628 26 A CB -1.846 17.152 19.000 -0.003 0.000 0.814 26 A HN 0.350 nan 8.150 nan 0.000 0.444 27 c N -1.043 117.544 118.600 -0.021 0.000 2.432 27 c HA -0.146 4.424 4.570 0.000 0.000 0.277 27 c C 2.814 176.877 174.090 -0.045 0.000 1.249 27 c CA 1.281 57.593 56.329 -0.029 0.000 1.725 27 c CB -1.738 40.750 42.510 -0.038 0.000 2.028 27 c HN 0.669 nan 8.230 nan 0.000 0.477 28 c N 0.950 119.514 118.600 -0.060 0.000 2.422 28 c HA -0.066 4.504 4.570 0.000 0.000 0.279 28 c C 2.541 176.606 174.090 -0.042 0.000 1.305 28 c CA 1.812 58.103 56.329 -0.064 0.000 1.757 28 c CB -2.045 40.423 42.510 -0.070 0.000 1.962 28 c HN 0.843 nan 8.230 nan 0.000 0.499 29 N N 0.955 119.636 118.700 -0.030 0.000 2.270 29 N HA -0.021 4.719 4.740 0.000 0.000 0.181 29 N C 1.830 177.331 175.510 -0.016 0.000 1.016 29 N CA 1.684 54.721 53.050 -0.021 0.000 0.870 29 N CB -0.424 38.054 38.487 -0.015 0.000 0.979 29 N HN 0.415 nan 8.380 nan 0.000 0.431 30 G N 0.833 109.624 108.800 -0.015 0.000 2.402 30 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 30 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 30 G C 1.401 176.297 174.900 -0.007 0.000 1.162 30 G CA 0.624 45.720 45.100 -0.007 0.000 0.777 30 G HN 0.258 nan 8.290 nan 0.000 0.539 31 I N 1.017 121.575 120.570 -0.020 0.000 2.226 31 I HA -0.127 4.043 4.170 0.000 0.000 0.245 31 I C 2.654 178.757 176.117 -0.023 0.000 1.100 31 I CA 1.196 62.481 61.300 -0.025 0.000 1.374 31 I CB -1.004 36.967 38.000 -0.048 0.000 1.057 31 I HN 0.248 nan 8.210 nan 0.000 0.413 32 R N 1.394 121.880 120.500 -0.025 0.000 2.083 32 R HA -0.252 4.088 4.340 0.000 0.000 0.237 32 R C 2.133 178.428 176.300 -0.008 0.000 1.137 32 R CA 2.346 58.434 56.100 -0.020 0.000 0.951 32 R CB -0.403 29.885 30.300 -0.020 0.000 0.851 32 R HN 0.305 nan 8.270 nan 0.000 0.434 33 N N 0.121 118.819 118.700 -0.004 0.000 2.069 33 N HA -0.151 4.590 4.740 0.000 0.000 0.191 33 N C 1.766 177.283 175.510 0.013 0.000 1.031 33 N CA 1.895 54.947 53.050 0.004 0.000 0.852 33 N CB -0.257 38.232 38.487 0.004 0.000 1.018 33 N HN 0.098 nan 8.380 nan 0.000 0.423 34 V N 1.133 121.058 119.914 0.019 0.000 2.392 34 V HA -0.211 3.909 4.120 0.000 0.000 0.249 34 V C 2.314 178.437 176.094 0.049 0.000 1.059 34 V CA 1.921 64.244 62.300 0.040 0.000 1.051 34 V CB -0.799 31.056 31.823 0.053 0.000 0.658 34 V HN 0.549 nan 8.190 nan 0.000 0.455 35 N N 0.191 118.906 118.700 0.025 0.000 2.216 35 N HA -0.186 4.555 4.740 0.000 0.000 0.183 35 N C 1.859 177.382 175.510 0.021 0.000 1.017 35 N CA 1.269 54.330 53.050 0.019 0.000 0.861 35 N CB -0.165 38.309 38.487 -0.020 0.000 0.986 35 N HN 0.575 nan 8.380 nan 0.000 0.428 36 N N 0.809 119.516 118.700 0.012 0.000 2.331 36 N HA -0.070 4.670 4.740 0.000 0.000 0.180 36 N C 1.487 177.007 175.510 0.016 0.000 1.019 36 N CA 0.395 53.451 53.050 0.010 0.000 0.881 36 N CB 0.135 38.624 38.487 0.004 0.000 0.972 36 N HN 0.321 nan 8.380 nan 0.000 0.435 37 L N 0.145 121.381 121.223 0.022 0.000 2.567 37 L HA 0.242 4.582 4.340 0.000 0.000 0.225 37 L C 0.592 177.480 176.870 0.029 0.000 1.119 37 L CA -0.165 54.688 54.840 0.022 0.000 0.871 37 L CB 0.227 42.297 42.059 0.019 0.000 1.036 37 L HN 0.052 nan 8.230 nan 0.000 0.459 38 A N 0.007 122.853 122.820 0.043 0.000 2.786 38 A HA 0.409 4.730 4.320 0.000 0.000 0.346 38 A C 0.809 178.427 177.584 0.058 0.000 1.265 38 A CA -0.559 51.511 52.037 0.057 0.000 0.858 38 A CB 0.115 19.173 19.000 0.097 0.000 1.118 38 A HN 0.022 nan 8.150 nan 0.000 0.482 39 R N 0.485 121.007 120.500 0.037 0.000 2.075 39 R HA 0.035 4.375 4.340 0.000 0.000 0.220 39 R C 1.293 177.613 176.300 0.033 0.000 1.118 39 R CA 1.576 57.696 56.100 0.032 0.000 0.986 39 R CB -1.013 29.299 30.300 0.020 0.000 0.884 39 R HN 0.720 nan 8.270 nan 0.000 0.439 40 T N -1.479 113.091 114.554 0.026 0.000 2.788 40 T HA 0.118 4.469 4.350 0.000 0.000 0.280 40 T C 1.336 176.049 174.700 0.022 0.000 0.984 40 T CA -0.208 61.905 62.100 0.020 0.000 0.972 40 T CB 1.200 70.075 68.868 0.011 0.000 1.039 40 T HN -0.002 nan 8.240 nan 0.000 0.530 41 T N 2.309 116.872 114.554 0.015 0.000 2.708 41 T HA 0.001 4.351 4.350 0.000 0.000 0.266 41 T C -0.603 174.092 174.700 -0.009 0.000 1.037 41 T CA 1.561 63.666 62.100 0.008 0.000 1.146 41 T CB -1.156 67.715 68.868 0.005 0.000 0.865 41 T HN 0.672 nan 8.240 nan 0.000 0.435 42 P HA -0.037 nan 4.420 nan 0.000 0.219 42 P C 0.762 178.045 177.300 -0.028 0.000 1.150 42 P CA 1.128 64.215 63.100 -0.021 0.000 0.814 42 P CB -0.004 31.687 31.700 -0.014 0.000 0.787 43 D N 0.152 120.543 120.400 -0.014 0.000 2.117 43 D HA -0.086 4.555 4.640 0.000 0.000 0.198 43 D C 2.230 178.514 176.300 -0.028 0.000 0.982 43 D CA 0.946 54.939 54.000 -0.012 0.000 0.828 43 D CB -0.370 40.436 40.800 0.009 0.000 0.967 43 D HN 0.223 nan 8.370 nan 0.000 0.464 44 R N 0.530 121.020 120.500 -0.017 0.000 2.096 44 R HA -0.064 4.276 4.340 0.000 0.000 0.235 44 R C 2.360 178.494 176.300 -0.277 0.000 1.127 44 R CA 0.875 56.943 56.100 -0.053 0.000 0.968 44 R CB -0.188 30.160 30.300 0.080 0.000 0.861 44 R HN 0.330 nan 8.270 nan 0.000 0.440 45 Q N 0.111 119.805 119.800 -0.176 0.000 2.167 45 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 45 Q C 2.182 178.074 176.000 -0.181 0.000 0.970 45 Q CA 1.331 57.016 55.803 -0.195 0.000 0.855 45 Q CB -0.048 28.627 28.738 -0.105 0.000 0.911 45 Q HN 0.357 nan 8.270 nan 0.000 0.438 46 A N 1.202 123.947 122.820 -0.125 0.000 1.873 46 A HA -0.079 4.241 4.320 0.000 0.000 0.215 46 A C 2.311 179.832 177.584 -0.105 0.000 1.186 46 A CA 1.501 53.484 52.037 -0.090 0.000 0.616 46 A CB -0.751 18.219 19.000 -0.051 0.000 0.823 46 A HN 0.378 nan 8.150 nan 0.000 0.442 47 A N -1.027 121.720 122.820 -0.121 0.000 1.902 47 A HA -0.212 4.108 4.320 0.000 0.000 0.217 47 A C 2.409 179.886 177.584 -0.179 0.000 1.181 47 A CA 1.729 53.714 52.037 -0.086 0.000 0.623 47 A CB -1.439 17.568 19.000 0.012 0.000 0.818 47 A HN 0.857 nan 8.150 nan 0.000 0.443 48 c N 0.033 118.350 118.600 -0.471 0.000 2.429 48 c HA -0.130 4.440 4.570 0.000 0.000 0.277 48 c C 2.478 176.448 174.090 -0.202 0.000 1.262 48 c CA 1.608 57.619 56.329 -0.530 0.000 1.733 48 c CB -1.833 40.217 42.510 -0.767 0.000 2.010 48 c HN 0.703 nan 8.230 nan 0.000 0.483 49 N N -0.626 117.978 118.700 -0.160 0.000 2.244 49 N HA -0.091 4.649 4.740 0.000 0.000 0.183 49 N C 1.737 177.217 175.510 -0.050 0.000 1.016 49 N CA 1.786 54.785 53.050 -0.085 0.000 0.866 49 N CB -0.214 38.230 38.487 -0.071 0.000 0.980 49 N HN 0.591 nan 8.380 nan 0.000 0.430 50 c N 0.101 118.673 118.600 -0.047 0.000 2.436 50 c HA -0.062 4.508 4.570 0.000 0.000 0.277 50 c C 2.248 176.338 174.090 0.000 0.000 1.241 50 c CA 0.528 56.847 56.329 -0.018 0.000 1.721 50 c CB -1.186 41.319 42.510 -0.009 0.000 2.043 50 c HN 0.434 nan 8.230 nan 0.000 0.472 51 L N 1.348 122.579 121.223 0.014 0.000 2.217 51 L HA 0.033 4.373 4.340 0.000 0.000 0.211 51 L C 2.221 179.110 176.870 0.032 0.000 1.107 51 L CA 1.515 56.378 54.840 0.038 0.000 0.783 51 L CB -1.169 40.937 42.059 0.079 0.000 0.919 51 L HN 0.303 nan 8.230 nan 0.000 0.442 52 K N 0.295 120.704 120.400 0.015 0.000 2.103 52 K HA -0.249 4.071 4.320 0.000 0.000 0.207 52 K C 2.293 178.898 176.600 0.010 0.000 1.048 52 K CA 1.561 57.856 56.287 0.013 0.000 0.930 52 K CB -0.076 32.420 32.500 -0.007 0.000 0.716 52 K HN 0.468 nan 8.250 nan 0.000 0.444 53 Q N 0.356 120.158 119.800 0.003 0.000 2.016 53 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 53 Q C 2.224 178.230 176.000 0.009 0.000 0.978 53 Q CA 1.491 57.295 55.803 0.003 0.000 0.833 53 Q CB -0.017 28.720 28.738 -0.002 0.000 0.895 53 Q HN 0.360 nan 8.270 nan 0.000 0.427 54 L N -0.207 121.024 121.223 0.013 0.000 2.046 54 L HA -0.176 4.164 4.340 0.000 0.000 0.208 54 L C 2.591 179.473 176.870 0.020 0.000 1.077 54 L CA 1.092 55.943 54.840 0.017 0.000 0.747 54 L CB -0.534 41.538 42.059 0.022 0.000 0.896 54 L HN 0.190 nan 8.230 nan 0.000 0.432 55 S N -0.835 114.880 115.700 0.025 0.000 2.465 55 S HA -0.161 4.309 4.470 0.000 0.000 0.241 55 S C 1.823 176.435 174.600 0.020 0.000 1.000 55 S CA 1.249 59.465 58.200 0.028 0.000 0.964 55 S CB -0.000 63.221 63.200 0.035 0.000 0.763 55 S HN 0.484 nan 8.310 nan 0.000 0.512 56 A N -0.437 122.393 122.820 0.016 0.000 1.963 56 A HA 0.276 4.596 4.320 0.000 0.000 0.207 56 A C 2.266 179.855 177.584 0.009 0.000 1.243 56 A CA 0.912 52.956 52.037 0.011 0.000 0.728 56 A CB -0.599 18.406 19.000 0.009 0.000 0.895 56 A HN 0.469 nan 8.150 nan 0.000 0.467 57 S N -0.368 115.337 115.700 0.009 0.000 2.414 57 S HA 0.053 4.523 4.470 0.000 0.000 0.227 57 S C 0.694 175.299 174.600 0.008 0.000 1.022 57 S CA 0.387 58.592 58.200 0.007 0.000 0.958 57 S CB -0.125 63.079 63.200 0.006 0.000 0.797 57 S HN 0.216 nan 8.310 nan 0.000 0.493 58 V N 4.479 124.400 119.914 0.011 0.000 2.455 58 V HA 0.198 4.318 4.120 0.000 0.000 0.273 58 V C -2.272 173.828 176.094 0.010 0.000 1.045 58 V CA -1.849 60.458 62.300 0.012 0.000 0.976 58 V CB 0.400 32.233 31.823 0.016 0.000 0.993 58 V HN 0.160 nan 8.190 nan 0.000 0.475 59 P HA 0.195 nan 4.420 nan 0.000 0.267 59 P C 0.948 178.251 177.300 0.005 0.000 1.200 59 P CA 1.033 64.136 63.100 0.005 0.000 0.772 59 P CB 0.540 32.242 31.700 0.004 0.000 0.855 60 G N 1.090 109.891 108.800 0.002 0.000 2.168 60 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 60 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 60 G C 0.123 175.023 174.900 -0.001 0.000 0.997 60 G CA -0.064 45.035 45.100 -0.003 0.000 0.708 60 G HN 0.505 nan 8.290 nan 0.000 0.520 61 V N 2.053 121.971 119.914 0.007 0.000 2.341 61 V HA 0.120 4.240 4.120 0.000 0.000 0.248 61 V C 1.119 177.219 176.094 0.010 0.000 1.107 61 V CA -0.477 61.831 62.300 0.014 0.000 1.069 61 V CB 0.490 32.328 31.823 0.024 0.000 1.177 61 V HN 0.538 nan 8.190 nan 0.000 0.492 62 N N 7.027 125.726 118.700 -0.003 0.000 2.434 62 N HA 0.037 4.777 4.740 0.000 0.000 0.268 62 N C -1.477 174.038 175.510 0.008 0.000 1.256 62 N CA -1.104 51.941 53.050 -0.009 0.000 0.914 62 N CB 1.729 40.194 38.487 -0.036 0.000 1.088 62 N HN 0.226 nan 8.380 nan 0.000 0.478 63 P HA -0.168 nan 4.420 nan 0.000 0.216 63 P C 0.879 178.195 177.300 0.027 0.000 1.157 63 P CA 1.312 64.425 63.100 0.022 0.000 0.880 63 P CB 0.304 32.014 31.700 0.016 0.000 0.791 64 N N -0.856 117.855 118.700 0.018 0.000 2.106 64 N HA -0.117 4.623 4.740 0.000 0.000 0.188 64 N C 1.535 177.075 175.510 0.049 0.000 1.029 64 N CA 1.281 54.346 53.050 0.025 0.000 0.848 64 N CB -1.126 37.367 38.487 0.010 0.000 1.007 64 N HN 0.318 nan 8.380 nan 0.000 0.423 65 N N 0.853 119.574 118.700 0.035 0.000 2.104 65 N HA -0.097 4.643 4.740 0.000 0.000 0.190 65 N C 1.794 177.426 175.510 0.203 0.000 1.024 65 N CA 1.114 54.219 53.050 0.092 0.000 0.853 65 N CB -0.064 38.372 38.487 -0.085 0.000 1.008 65 N HN 0.214 nan 8.380 nan 0.000 0.424 66 A N 1.176 124.068 122.820 0.119 0.000 1.902 66 A HA 0.005 4.325 4.320 0.000 0.000 0.217 66 A C 2.302 179.934 177.584 0.080 0.000 1.181 66 A CA 1.659 53.760 52.037 0.106 0.000 0.623 66 A CB -0.776 18.268 19.000 0.073 0.000 0.818 66 A HN 0.350 nan 8.150 nan 0.000 0.443 67 A N -0.579 122.280 122.820 0.065 0.000 2.015 67 A HA 0.291 4.611 4.320 0.000 0.000 0.219 67 A C 2.308 179.912 177.584 0.034 0.000 1.163 67 A CA 1.704 53.766 52.037 0.042 0.000 0.646 67 A CB -0.628 18.394 19.000 0.036 0.000 0.806 67 A HN 0.982 nan 8.150 nan 0.000 0.448 68 A N -0.699 122.162 122.820 0.069 0.000 2.072 68 A HA 0.243 4.563 4.320 0.000 0.000 0.216 68 A C 1.982 179.580 177.584 0.023 0.000 1.156 68 A CA 0.611 52.685 52.037 0.063 0.000 0.701 68 A CB -0.416 18.653 19.000 0.116 0.000 0.816 68 A HN 0.431 nan 8.150 nan 0.000 0.458 69 L N -0.132 121.103 121.223 0.019 0.000 1.997 69 L HA -0.193 4.147 4.340 0.000 0.000 0.216 69 L C -0.465 176.331 176.870 -0.123 0.000 1.074 69 L CA 2.153 56.922 54.840 -0.119 0.000 0.763 69 L CB -1.162 40.847 42.059 -0.083 0.000 0.890 69 L HN 0.254 nan 8.230 nan 0.000 0.434 70 P HA -0.146 nan 4.420 nan 0.000 0.215 70 P C 1.467 178.718 177.300 -0.082 0.000 1.157 70 P CA 1.759 64.804 63.100 -0.092 0.000 0.868 70 P CB -0.226 31.410 31.700 -0.106 0.000 0.788 71 G N 0.246 109.008 108.800 -0.064 0.000 2.418 71 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 71 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 71 G C 1.566 176.432 174.900 -0.056 0.000 1.158 71 G CA 0.750 45.821 45.100 -0.050 0.000 0.771 71 G HN 0.160 nan 8.290 nan 0.000 0.545 72 K N 0.154 120.510 120.400 -0.074 0.000 2.103 72 K HA -0.052 4.268 4.320 0.000 0.000 0.207 72 K C 2.418 178.955 176.600 -0.104 0.000 1.048 72 K CA 0.878 57.107 56.287 -0.095 0.000 0.930 72 K CB -0.912 31.482 32.500 -0.177 0.000 0.716 72 K HN 0.367 nan 8.250 nan 0.000 0.444 73 c N -0.185 118.345 118.600 -0.117 0.000 2.539 73 c HA 0.147 4.717 4.570 0.000 0.000 0.268 73 c C 1.382 175.431 174.090 -0.069 0.000 1.395 73 c CA 0.345 56.615 56.329 -0.098 0.000 1.757 73 c CB -1.024 41.423 42.510 -0.105 0.000 1.851 73 c HN 0.712 nan 8.230 nan 0.000 0.545 74 G N 0.836 109.599 108.800 -0.062 0.000 2.198 74 G HA2 -0.191 3.769 3.960 0.000 0.000 0.257 74 G HA3 -0.191 3.769 3.960 0.000 0.000 0.257 74 G C -0.170 174.700 174.900 -0.049 0.000 1.042 74 G CA 0.379 45.450 45.100 -0.048 0.000 0.791 74 G HN 0.429 nan 8.290 nan 0.000 0.502 75 V N 1.082 120.960 119.914 -0.060 0.000 2.448 75 V HA 0.643 4.763 4.120 0.000 0.000 0.295 75 V C 0.794 176.844 176.094 -0.075 0.000 1.025 75 V CA -0.264 62.000 62.300 -0.061 0.000 0.859 75 V CB 1.893 33.679 31.823 -0.062 0.000 0.988 75 V HN 0.923 nan 8.190 nan 0.000 0.431 76 S N 6.030 121.689 115.700 -0.069 0.000 2.465 76 S HA 0.480 4.950 4.470 0.000 0.000 0.280 76 S C -0.395 174.128 174.600 -0.129 0.000 1.232 76 S CA -0.390 57.759 58.200 -0.084 0.000 1.066 76 S CB 0.217 63.382 63.200 -0.059 0.000 0.929 76 S HN 0.476 nan 8.310 nan 0.000 0.494 77 I N 5.553 126.004 120.570 -0.198 0.000 2.595 77 I HA 0.254 4.424 4.170 0.000 0.000 0.275 77 I C -1.349 174.520 176.117 -0.412 0.000 1.092 77 I CA -2.265 58.802 61.300 -0.388 0.000 1.145 77 I CB 1.058 38.784 38.000 -0.456 0.000 1.276 77 I HN 0.502 nan 8.210 nan 0.000 0.497 78 P HA -0.212 nan 4.420 nan 0.000 0.218 78 P C 0.271 177.533 177.300 -0.064 0.000 1.154 78 P CA 1.747 64.783 63.100 -0.107 0.000 0.872 78 P CB -0.146 31.560 31.700 0.010 0.000 0.790 79 Y N -0.838 119.463 120.300 0.001 0.000 2.354 79 Y HA 0.641 5.191 4.550 0.000 0.000 0.322 79 Y C 0.676 176.578 175.900 0.004 0.000 1.253 79 Y CA -2.218 55.883 58.100 0.003 0.000 1.272 79 Y CB 0.202 38.664 38.460 0.003 0.000 1.255 79 Y HN -0.354 nan 8.280 nan 0.000 0.500 80 K N 2.636 123.143 120.400 0.178 0.000 2.285 80 K HA 0.310 4.630 4.320 0.000 0.000 0.286 80 K C -1.050 175.657 176.600 0.177 0.000 1.072 80 K CA -0.558 55.790 56.287 0.101 0.000 0.913 80 K CB 0.166 32.709 32.500 0.072 0.000 1.067 80 K HN 0.758 nan 8.250 nan 0.000 0.479 81 I N 3.794 124.443 120.570 0.133 0.000 2.483 81 I HA 0.246 4.416 4.170 0.000 0.000 0.291 81 I C -0.836 175.340 176.117 0.099 0.000 1.112 81 I CA 1.091 62.487 61.300 0.160 0.000 1.350 81 I CB -0.135 37.931 38.000 0.111 0.000 1.419 81 I HN 0.583 nan 8.210 nan 0.000 0.523 82 S N 4.926 120.681 115.700 0.092 0.000 2.552 82 S HA 0.714 5.184 4.470 0.000 0.000 0.272 82 S C 0.476 175.103 174.600 0.045 0.000 1.150 82 S CA -0.230 58.005 58.200 0.059 0.000 0.849 82 S CB 1.109 64.339 63.200 0.051 0.000 1.113 82 S HN 0.935 nan 8.310 nan 0.000 0.458 83 A N 1.688 124.528 122.820 0.033 0.000 2.239 83 A HA 0.244 4.564 4.320 0.000 0.000 0.209 83 A C 1.337 178.931 177.584 0.017 0.000 1.171 83 A CA 1.232 53.283 52.037 0.022 0.000 0.768 83 A CB -0.652 18.359 19.000 0.018 0.000 0.790 83 A HN 1.532 nan 8.150 nan 0.000 0.478 84 S N -2.024 113.688 115.700 0.021 0.000 2.952 84 S HA 0.193 4.663 4.470 0.000 0.000 0.251 84 S C -0.024 174.588 174.600 0.019 0.000 1.021 84 S CA -0.198 58.012 58.200 0.016 0.000 1.067 84 S CB -0.347 62.862 63.200 0.014 0.000 1.002 84 S HN 0.082 nan 8.310 nan 0.000 0.574 85 T N 3.975 118.544 114.554 0.026 0.000 2.729 85 T HA 0.284 4.634 4.350 0.000 0.000 0.296 85 T C -0.003 174.705 174.700 0.013 0.000 0.928 85 T CA -0.179 61.940 62.100 0.032 0.000 1.045 85 T CB 0.275 69.180 68.868 0.062 0.000 0.902 85 T HN 0.435 nan 8.240 nan 0.000 0.500 86 N N 2.830 121.537 118.700 0.011 0.000 2.400 86 N HA 0.000 4.740 4.740 0.000 0.000 0.278 86 N C 1.006 176.509 175.510 -0.011 0.000 1.247 86 N CA -0.297 52.752 53.050 -0.001 0.000 0.970 86 N CB -0.360 38.129 38.487 0.002 0.000 1.312 86 N HN 0.575 nan 8.380 nan 0.000 0.488 87 c N 2.431 121.010 118.600 -0.034 0.000 2.422 87 c HA -0.061 4.509 4.570 0.000 0.000 0.279 87 c C 2.471 176.528 174.090 -0.055 0.000 1.305 87 c CA 0.834 57.121 56.329 -0.071 0.000 1.757 87 c CB -1.537 40.907 42.510 -0.109 0.000 1.962 87 c HN 0.872 nan 8.230 nan 0.000 0.499 88 A N 1.056 123.855 122.820 -0.036 0.000 2.076 88 A HA -0.190 4.131 4.320 0.000 0.000 0.220 88 A C 2.137 179.711 177.584 -0.017 0.000 1.160 88 A CA 2.302 54.324 52.037 -0.026 0.000 0.653 88 A CB -0.790 18.199 19.000 -0.018 0.000 0.801 88 A HN 0.705 nan 8.150 nan 0.000 0.455 89 T N -3.284 111.264 114.554 -0.010 0.000 3.086 89 T HA 0.359 4.709 4.350 0.000 0.000 0.250 89 T C 0.322 175.027 174.700 0.009 0.000 1.074 89 T CA 0.079 62.180 62.100 0.001 0.000 0.988 89 T CB -0.409 68.464 68.868 0.008 0.000 0.988 89 T HN -0.020 nan 8.240 nan 0.000 0.530 90 V N 2.075 121.990 119.914 0.001 0.000 2.637 90 V HA 0.334 4.454 4.120 0.000 0.000 0.296 90 V C 0.441 176.547 176.094 0.019 0.000 1.046 90 V CA -0.420 61.893 62.300 0.022 0.000 1.066 90 V CB 1.057 32.873 31.823 -0.012 0.000 0.968 90 V HN 0.437 nan 8.190 nan 0.000 0.483 91 K N 0.000 120.424 120.400 0.040 0.000 2.780 91 K HA 0.000 4.320 4.320 0.000 0.000 0.191 91 K CA 0.000 56.306 56.287 0.031 0.000 0.838 91 K CB 0.000 32.516 32.500 0.027 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543