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 2xsy_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 1.532 122.101 120.570 -0.001 0.000 2.525 4 I HA 0.381 4.551 4.170 -0.000 0.000 0.301 4 I C -0.303 175.813 176.117 -0.002 0.000 0.992 4 I CA -0.540 60.759 61.300 -0.002 0.000 1.162 4 I CB 1.450 39.448 38.000 -0.003 0.000 1.332 4 I HN -0.032 nan 8.210 nan 0.000 0.458 5 R N 5.254 125.753 120.500 -0.002 0.000 2.476 5 R HA 0.749 5.089 4.340 -0.000 0.000 0.305 5 R C -1.575 174.723 176.300 -0.003 0.000 0.965 5 R CA -0.639 55.460 56.100 -0.002 0.000 0.867 5 R CB 1.121 31.420 30.300 -0.001 0.000 1.176 5 R HN 0.654 nan 8.270 nan 0.000 0.447 6 I N 0.613 121.181 120.570 -0.003 0.000 2.493 6 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 6 I C -0.718 175.396 176.117 -0.005 0.000 0.998 6 I CA -0.658 60.639 61.300 -0.005 0.000 1.137 6 I CB 1.721 39.717 38.000 -0.007 0.000 1.310 6 I HN 0.266 nan 8.210 nan 0.000 0.445 7 K N 5.927 126.323 120.400 -0.007 0.000 2.265 7 K HA 0.591 4.911 4.320 -0.000 0.000 0.267 7 K C -1.316 175.276 176.600 -0.013 0.000 0.994 7 K CA -0.427 55.855 56.287 -0.008 0.000 0.860 7 K CB 1.831 34.326 32.500 -0.008 0.000 1.099 7 K HN 0.669 nan 8.250 nan 0.000 0.448 8 L N 4.075 125.291 121.223 -0.011 0.000 2.319 8 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 8 L C 0.136 176.995 176.870 -0.018 0.000 1.005 8 L CA -0.437 54.392 54.840 -0.018 0.000 0.828 8 L CB 1.368 43.418 42.059 -0.014 0.000 1.227 8 L HN 0.351 nan 8.230 nan 0.000 0.415 9 R N 1.575 122.050 120.500 -0.043 0.000 2.888 9 R HA 0.926 5.266 4.340 -0.000 0.000 0.266 9 R C -0.392 175.836 176.300 -0.121 0.000 1.020 9 R CA -0.824 55.243 56.100 -0.056 0.000 0.963 9 R CB 2.467 32.729 30.300 -0.062 0.000 1.197 9 R HN 0.722 nan 8.270 nan 0.000 0.481 10 G N -0.265 108.449 108.800 -0.145 0.000 2.340 10 G HA2 0.235 4.195 3.960 -0.000 0.000 0.299 10 G HA3 0.235 4.195 3.960 -0.000 0.000 0.299 10 G C -0.829 173.950 174.900 -0.202 0.000 1.291 10 G CA -0.684 44.233 45.100 -0.304 0.000 0.841 10 G HN 0.479 nan 8.290 nan 0.000 0.500 11 F N -0.710 119.315 119.950 0.126 0.000 2.637 11 F HA 0.321 4.848 4.527 0.000 0.000 0.284 11 F C 0.831 176.717 175.800 0.143 0.000 1.105 11 F CA -0.188 57.930 58.000 0.196 0.000 1.356 11 F CB 0.888 39.944 39.000 0.093 0.000 1.096 11 F HN 0.236 nan 8.300 nan 0.000 0.616 12 D N 0.928 121.423 120.400 0.158 0.000 2.339 12 D HA -0.007 4.633 4.640 -0.000 0.000 0.241 12 D C 1.008 177.219 176.300 -0.149 0.000 1.183 12 D CA 0.040 54.051 54.000 0.018 0.000 0.859 12 D CB 0.384 41.177 40.800 -0.011 0.000 1.067 12 D HN 0.327 nan 8.370 nan 0.000 0.484 13 H N 3.272 122.093 119.070 -0.414 0.000 2.547 13 H HA 0.090 4.646 4.556 -0.000 0.000 0.266 13 H C 1.049 176.250 175.328 -0.212 0.000 0.988 13 H CA 0.322 56.079 56.048 -0.485 0.000 1.147 13 H CB 0.416 29.747 29.762 -0.718 0.000 1.365 13 H HN 0.367 nan 8.280 nan 0.000 0.589 14 K N 1.446 121.431 120.400 -0.691 0.000 2.128 14 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 14 K C 2.161 178.618 176.600 -0.239 0.000 1.050 14 K CA 1.283 57.270 56.287 -0.501 0.000 0.966 14 K CB 0.209 32.457 32.500 -0.421 0.000 0.759 14 K HN 0.331 nan 8.250 nan 0.000 0.454 15 T N -0.116 114.329 114.554 -0.181 0.000 2.985 15 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 15 T C 1.758 176.403 174.700 -0.090 0.000 1.076 15 T CA 0.368 62.402 62.100 -0.110 0.000 1.135 15 T CB -0.011 68.807 68.868 -0.083 0.000 0.890 15 T HN 0.102 nan 8.240 nan 0.000 0.480 16 L N 1.156 122.320 121.223 -0.099 0.000 2.341 16 L HA 0.172 4.512 4.340 -0.000 0.000 0.214 16 L C 1.673 178.510 176.870 -0.054 0.000 1.115 16 L CA 1.586 56.386 54.840 -0.067 0.000 0.820 16 L CB -1.020 41.003 42.059 -0.060 0.000 0.944 16 L HN 0.186 nan 8.230 nan 0.000 0.452 17 D N -0.019 120.333 120.400 -0.080 0.000 2.097 17 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 17 D C 2.221 178.491 176.300 -0.049 0.000 0.984 17 D CA 1.455 55.419 54.000 -0.059 0.000 0.826 17 D CB 0.382 41.127 40.800 -0.091 0.000 0.973 17 D HN 0.377 nan 8.370 nan 0.000 0.460 18 A N 0.222 123.005 122.820 -0.063 0.000 1.825 18 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 18 A C 1.974 179.536 177.584 -0.036 0.000 1.206 18 A CA 2.061 54.069 52.037 -0.048 0.000 0.609 18 A CB -1.057 17.912 19.000 -0.052 0.000 0.851 18 A HN 0.303 nan 8.150 nan 0.000 0.445 19 S N -0.435 115.242 115.700 -0.038 0.000 2.889 19 S HA 0.357 4.827 4.470 -0.000 0.000 0.235 19 S C 0.931 175.516 174.600 -0.025 0.000 0.978 19 S CA 0.804 58.986 58.200 -0.031 0.000 1.010 19 S CB -0.296 62.883 63.200 -0.034 0.000 0.799 19 S HN 0.935 nan 8.310 nan 0.000 0.534 20 A N 1.127 123.934 122.820 -0.022 0.000 1.917 20 A HA 0.340 4.660 4.320 -0.000 0.000 0.200 20 A C 1.643 179.219 177.584 -0.013 0.000 1.671 20 A CA 0.156 52.183 52.037 -0.016 0.000 1.034 20 A CB -0.288 18.704 19.000 -0.012 0.000 1.057 20 A HN 0.464 nan 8.150 nan 0.000 0.507 21 Q N -0.411 119.380 119.800 -0.015 0.000 2.452 21 Q HA -0.001 4.339 4.340 -0.000 0.000 0.214 21 Q C 1.424 177.416 176.000 -0.013 0.000 0.966 21 Q CA 0.787 56.583 55.803 -0.012 0.000 0.964 21 Q CB 0.099 28.829 28.738 -0.013 0.000 0.992 21 Q HN 0.380 nan 8.270 nan 0.000 0.517 22 K N 0.043 120.434 120.400 -0.015 0.000 2.403 22 K HA 0.118 4.438 4.320 -0.000 0.000 0.199 22 K C 0.862 177.455 176.600 -0.012 0.000 1.199 22 K CA 0.284 56.563 56.287 -0.015 0.000 0.924 22 K CB 0.441 32.930 32.500 -0.018 0.000 1.137 22 K HN 0.277 nan 8.250 nan 0.000 0.510 23 I N 2.239 122.802 120.570 -0.012 0.000 3.699 23 I HA -0.018 4.152 4.170 -0.000 0.000 0.306 23 I C 0.927 177.039 176.117 -0.008 0.000 1.320 23 I CA 0.064 61.358 61.300 -0.010 0.000 1.220 23 I CB 0.061 38.054 38.000 -0.010 0.000 1.075 23 I HN -0.181 nan 8.210 nan 0.000 0.437 24 V N 0.165 120.074 119.914 -0.008 0.000 3.449 24 V HA -0.011 4.109 4.120 -0.000 0.000 0.208 24 V C 1.877 177.968 176.094 -0.006 0.000 1.269 24 V CA 0.256 62.552 62.300 -0.006 0.000 1.301 24 V CB -0.208 31.612 31.823 -0.005 0.000 1.306 24 V HN 0.264 nan 8.190 nan 0.000 0.531 25 E N 1.598 121.795 120.200 -0.006 0.000 2.396 25 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 25 E C 1.532 178.128 176.600 -0.006 0.000 1.023 25 E CA 1.183 57.580 56.400 -0.006 0.000 0.857 25 E CB -0.151 29.545 29.700 -0.006 0.000 0.775 25 E HN 0.569 nan 8.360 nan 0.000 0.525 26 A N 0.043 122.859 122.820 -0.006 0.000 2.430 26 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 26 A C 1.631 179.211 177.584 -0.006 0.000 1.254 26 A CA 0.452 52.485 52.037 -0.006 0.000 0.914 26 A CB 0.426 19.421 19.000 -0.008 0.000 0.998 26 A HN 0.221 nan 8.150 nan 0.000 0.515 27 A N -0.651 122.166 122.820 -0.005 0.000 2.066 27 A HA 0.281 4.601 4.320 -0.000 0.000 0.198 27 A C 1.943 179.525 177.584 -0.004 0.000 1.405 27 A CA 0.361 52.396 52.037 -0.005 0.000 0.973 27 A CB -0.011 18.986 19.000 -0.005 0.000 1.026 27 A HN 0.309 nan 8.150 nan 0.000 0.474 28 R N 0.037 120.535 120.500 -0.004 0.000 2.061 28 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 28 R C 2.464 178.763 176.300 -0.003 0.000 1.140 28 R CA 1.601 57.699 56.100 -0.003 0.000 0.940 28 R CB -0.283 30.015 30.300 -0.003 0.000 0.839 28 R HN 0.496 nan 8.270 nan 0.000 0.429 29 R N 1.009 121.507 120.500 -0.003 0.000 2.117 29 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 29 R C 1.654 177.952 176.300 -0.003 0.000 1.143 29 R CA 2.013 58.112 56.100 -0.003 0.000 0.968 29 R CB -0.225 30.073 30.300 -0.003 0.000 0.863 29 R HN 0.249 nan 8.270 nan 0.000 0.444 30 S N -0.795 114.903 115.700 -0.003 0.000 2.803 30 S HA 0.241 4.711 4.470 -0.000 0.000 0.226 30 S C 0.625 175.223 174.600 -0.003 0.000 0.962 30 S CA 0.151 58.349 58.200 -0.003 0.000 0.968 30 S CB 0.107 63.304 63.200 -0.004 0.000 0.786 30 S HN 0.715 nan 8.310 nan 0.000 0.527 31 G N 0.313 109.111 108.800 -0.002 0.000 2.298 31 G HA2 0.382 4.342 3.960 -0.000 0.000 0.309 31 G HA3 0.382 4.342 3.960 -0.000 0.000 0.309 31 G C -0.314 174.585 174.900 -0.002 0.000 1.279 31 G CA -0.484 44.614 45.100 -0.002 0.000 1.042 31 G HN 1.240 nan 8.290 nan 0.000 0.480 32 A N 0.228 123.047 122.820 -0.002 0.000 2.608 32 A HA 0.371 4.691 4.320 -0.000 0.000 0.246 32 A C 1.109 178.692 177.584 -0.001 0.000 0.998 32 A CA 1.787 53.823 52.037 -0.001 0.000 0.796 32 A CB -0.468 18.531 19.000 -0.001 0.000 0.895 32 A HN 0.887 nan 8.150 nan 0.000 0.508 33 Q N -0.094 119.705 119.800 -0.001 0.000 2.858 33 Q HA 0.202 4.542 4.340 -0.000 0.000 0.253 33 Q C -0.346 175.653 176.000 -0.001 0.000 1.191 33 Q CA 0.654 56.456 55.803 -0.001 0.000 1.077 33 Q CB 0.149 28.887 28.738 -0.001 0.000 1.356 33 Q HN 0.613 nan 8.270 nan 0.000 0.576 34 V N 0.338 120.251 119.914 -0.001 0.000 2.851 34 V HA 0.168 4.288 4.120 -0.000 0.000 0.307 34 V C -0.624 175.470 176.094 -0.000 0.000 1.129 34 V CA -0.885 61.415 62.300 -0.001 0.000 0.932 34 V CB 2.023 33.845 31.823 -0.002 0.000 1.024 34 V HN 0.881 nan 8.190 nan 0.000 0.426 35 S N 2.831 118.531 115.700 0.000 0.000 2.505 35 S HA 0.515 4.985 4.470 -0.000 0.000 0.276 35 S C 0.731 175.332 174.600 0.002 0.000 1.274 35 S CA 0.075 58.276 58.200 0.001 0.000 1.053 35 S CB 0.974 64.175 63.200 0.002 0.000 0.919 35 S HN 1.652 nan 8.310 nan 0.000 0.490 36 G N 3.705 112.507 108.800 0.002 0.000 2.497 36 G HA2 0.186 4.146 3.960 -0.000 0.000 0.228 36 G HA3 0.186 4.146 3.960 -0.000 0.000 0.228 36 G C -2.670 172.233 174.900 0.004 0.000 1.190 36 G CA -0.838 44.264 45.100 0.003 0.000 0.857 36 G HN 0.638 nan 8.290 nan 0.000 0.526 37 P HA 0.155 nan 4.420 nan 0.000 0.266 37 P C 0.153 177.459 177.300 0.011 0.000 1.215 37 P CA 0.206 63.310 63.100 0.006 0.000 0.763 37 P CB 0.370 32.073 31.700 0.005 0.000 0.806 38 I N 2.942 123.519 120.570 0.012 0.000 2.336 38 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 38 I C -2.474 173.656 176.117 0.021 0.000 0.991 38 I CA -3.120 58.189 61.300 0.015 0.000 1.227 38 I CB 2.094 40.102 38.000 0.012 0.000 1.366 38 I HN 0.112 nan 8.210 nan 0.000 0.466 39 P HA 0.382 nan 4.420 nan 0.000 0.297 39 P C -0.844 176.475 177.300 0.033 0.000 1.342 39 P CA -0.309 62.815 63.100 0.039 0.000 0.801 39 P CB 1.416 33.146 31.700 0.050 0.000 0.920 40 L N 4.830 126.071 121.223 0.030 0.000 2.387 40 L HA 0.594 4.934 4.340 -0.000 0.000 0.266 40 L C -1.778 175.103 176.870 0.019 0.000 1.059 40 L CA -2.845 52.008 54.840 0.021 0.000 0.801 40 L CB 0.165 42.233 42.059 0.016 0.000 1.223 40 L HN 0.188 nan 8.230 nan 0.000 0.456 41 P HA -0.011 nan 4.420 nan 0.000 0.264 41 P C -0.586 176.709 177.300 -0.009 0.000 1.179 41 P CA 0.153 63.253 63.100 0.000 0.000 0.763 41 P CB 0.377 32.075 31.700 -0.002 0.000 0.806 42 T N 3.916 118.451 114.554 -0.032 0.000 2.829 42 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 42 T C 0.402 175.063 174.700 -0.066 0.000 0.990 42 T CA -0.660 61.396 62.100 -0.073 0.000 1.028 42 T CB 0.593 69.355 68.868 -0.178 0.000 0.951 42 T HN 0.189 nan 8.240 nan 0.000 0.460 43 R N 2.907 123.381 120.500 -0.045 0.000 2.308 43 R HA 0.316 4.656 4.340 -0.000 0.000 0.325 43 R C -0.620 175.672 176.300 -0.015 0.000 1.161 43 R CA -0.371 55.719 56.100 -0.016 0.000 1.022 43 R CB -0.136 30.171 30.300 0.011 0.000 1.091 43 R HN 0.385 nan 8.270 nan 0.000 0.497 44 V N 4.188 124.087 119.914 -0.026 0.000 2.530 44 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 44 V C 0.812 176.915 176.094 0.015 0.000 1.048 44 V CA -0.197 62.091 62.300 -0.020 0.000 0.997 44 V CB 1.148 32.951 31.823 -0.032 0.000 0.987 44 V HN 0.455 nan 8.190 nan 0.000 0.477 45 R N 4.935 125.465 120.500 0.050 0.000 2.476 45 R HA 0.550 4.890 4.340 -0.000 0.000 0.305 45 R C -0.769 175.652 176.300 0.203 0.000 0.965 45 R CA -0.687 55.475 56.100 0.104 0.000 0.867 45 R CB 1.485 31.867 30.300 0.137 0.000 1.176 45 R HN 0.713 nan 8.270 nan 0.000 0.447 46 R N 2.838 123.431 120.500 0.156 0.000 2.664 46 R HA 0.463 4.803 4.340 -0.000 0.000 0.286 46 R C -1.136 175.313 176.300 0.249 0.000 0.967 46 R CA -0.632 55.614 56.100 0.243 0.000 0.933 46 R CB 1.473 31.793 30.300 0.034 0.000 1.146 46 R HN 0.271 nan 8.270 nan 0.000 0.468 47 F N 0.426 120.435 119.950 0.098 0.000 2.445 47 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 47 F C -0.122 175.753 175.800 0.126 0.000 1.125 47 F CA -0.712 57.381 58.000 0.154 0.000 0.983 47 F CB 2.129 41.320 39.000 0.317 0.000 1.198 47 F HN 0.272 nan 8.300 nan 0.000 0.436 48 T N 3.504 118.182 114.554 0.206 0.000 2.756 48 T HA 0.622 4.972 4.350 -0.000 0.000 0.290 48 T C -0.684 174.063 174.700 0.079 0.000 0.985 48 T CA -0.578 61.640 62.100 0.197 0.000 0.955 48 T CB 1.495 70.506 68.868 0.239 0.000 0.930 48 T HN 0.421 nan 8.240 nan 0.000 0.451 49 V N 4.696 124.611 119.914 0.003 0.000 3.078 49 V HA 0.615 4.735 4.120 -0.000 0.000 0.311 49 V C -1.146 174.915 176.094 -0.056 0.000 1.138 49 V CA -1.454 60.846 62.300 -0.000 0.000 1.007 49 V CB 1.992 33.852 31.823 0.062 0.000 1.045 49 V HN 0.842 nan 8.190 nan 0.000 0.432 50 I N 3.110 123.665 120.570 -0.026 0.000 2.396 50 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 50 I C 1.373 177.484 176.117 -0.009 0.000 1.056 50 I CA -0.116 61.169 61.300 -0.026 0.000 1.365 50 I CB 0.643 38.639 38.000 -0.007 0.000 1.407 50 I HN 0.743 nan 8.210 nan 0.000 0.509 51 R N 4.506 124.991 120.500 -0.025 0.000 2.168 51 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 51 R C 1.131 177.449 176.300 0.031 0.000 1.123 51 R CA 1.988 58.080 56.100 -0.013 0.000 0.928 51 R CB -0.670 29.609 30.300 -0.036 0.000 0.873 51 R HN 0.903 nan 8.270 nan 0.000 0.434 52 G N -0.171 108.671 108.800 0.070 0.000 2.547 52 G HA2 0.251 4.211 3.960 -0.000 0.000 0.291 52 G HA3 0.251 4.211 3.960 -0.000 0.000 0.291 52 G C -1.594 173.376 174.900 0.117 0.000 1.211 52 G CA -0.888 44.282 45.100 0.117 0.000 0.950 52 G HN 0.128 nan 8.290 nan 0.000 0.504 53 P HA 0.065 nan 4.420 nan 0.000 0.216 53 P C 0.100 177.495 177.300 0.158 0.000 1.156 53 P CA 0.483 63.661 63.100 0.131 0.000 0.855 53 P CB 0.338 32.116 31.700 0.130 0.000 0.786 54 F N 1.374 121.336 119.950 0.020 0.000 2.408 54 F HA 0.346 4.873 4.527 -0.000 0.000 0.344 54 F C 0.363 176.103 175.800 -0.100 0.000 1.112 54 F CA -1.023 56.957 58.000 -0.033 0.000 1.096 54 F CB 0.665 39.642 39.000 -0.038 0.000 1.129 54 F HN -0.319 nan 8.300 nan 0.000 0.486 55 K N 4.721 124.876 120.400 -0.409 0.000 2.435 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.249 55 K C -0.779 175.571 176.600 -0.416 0.000 1.037 55 K CA 1.350 57.424 56.287 -0.354 0.000 1.129 55 K CB -0.469 31.759 32.500 -0.454 0.000 0.737 55 K HN 0.615 nan 8.250 nan 0.000 0.462 56 H N 0.863 119.912 119.070 -0.035 0.000 4.667 56 H HA -0.002 4.554 4.556 -0.000 0.000 0.414 56 H C 0.237 175.545 175.328 -0.033 0.000 1.249 56 H CA -0.433 55.607 56.048 -0.013 0.000 1.337 56 H CB -0.034 29.733 29.762 0.007 0.000 3.472 56 H HN 0.471 nan 8.280 nan 0.000 0.552 57 K N 0.765 121.183 120.400 0.029 0.000 2.455 57 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 57 K C 0.292 176.894 176.600 0.003 0.000 1.045 57 K CA 1.371 57.658 56.287 -0.000 0.000 0.932 57 K CB 0.225 32.711 32.500 -0.024 0.000 0.754 57 K HN 0.444 nan 8.250 nan 0.000 0.486 58 D N -1.357 119.057 120.400 0.023 0.000 2.511 58 D HA 0.030 4.670 4.640 -0.000 0.000 0.283 58 D C -0.507 175.779 176.300 -0.023 0.000 1.198 58 D CA -0.319 53.678 54.000 -0.006 0.000 1.097 58 D CB 0.055 40.858 40.800 0.003 0.000 1.160 58 D HN -0.077 nan 8.370 nan 0.000 0.589 59 S N -0.377 115.293 115.700 -0.049 0.000 4.418 59 S HA -0.208 4.262 4.470 -0.000 0.000 0.200 59 S C 0.464 175.015 174.600 -0.082 0.000 0.535 59 S CA 0.531 58.686 58.200 -0.075 0.000 1.285 59 S CB -0.383 62.771 63.200 -0.078 0.000 2.121 59 S HN 0.258 nan 8.310 nan 0.000 0.326 60 R N 2.448 122.871 120.500 -0.127 0.000 2.884 60 R HA 0.690 5.030 4.340 -0.000 0.000 0.199 60 R C -0.033 176.151 176.300 -0.193 0.000 1.508 60 R CA -0.793 55.216 56.100 -0.151 0.000 0.952 60 R CB 0.433 30.619 30.300 -0.191 0.000 2.325 60 R HN 0.684 nan 8.270 nan 0.000 0.514 61 E N 1.307 121.341 120.200 -0.276 0.000 3.575 61 E HA 0.014 4.364 4.350 -0.000 0.000 0.390 61 E C -1.791 174.552 176.600 -0.429 0.000 1.009 61 E CA -0.264 55.953 56.400 -0.305 0.000 0.750 61 E CB 0.182 29.744 29.700 -0.230 0.000 1.339 61 E HN 0.787 nan 8.360 nan 0.000 0.475 62 H N 3.379 122.224 119.070 -0.374 0.000 2.529 62 H HA 0.840 5.396 4.556 -0.000 0.000 0.348 62 H C -0.536 174.611 175.328 -0.302 0.000 1.152 62 H CA -0.863 54.923 56.048 -0.436 0.000 1.202 62 H CB 1.534 31.205 29.762 -0.153 0.000 1.562 62 H HN 0.314 nan 8.280 nan 0.000 0.515 63 F N -0.543 119.500 119.950 0.155 0.000 2.692 63 F HA 0.540 5.067 4.527 -0.000 0.000 0.320 63 F C -0.749 175.050 175.800 -0.001 0.000 1.123 63 F CA -1.336 56.680 58.000 0.026 0.000 0.961 63 F CB 1.980 40.971 39.000 -0.015 0.000 1.383 63 F HN 0.650 nan 8.300 nan 0.000 0.483 64 E N 0.515 120.843 120.200 0.213 0.000 2.449 64 E HA 0.752 5.102 4.350 -0.000 0.000 0.254 64 E C -1.983 174.559 176.600 -0.098 0.000 0.907 64 E CA -1.216 55.235 56.400 0.084 0.000 0.840 64 E CB 2.811 32.549 29.700 0.063 0.000 1.459 64 E HN 0.608 nan 8.360 nan 0.000 0.407 65 L N 0.824 122.009 121.223 -0.064 0.000 2.617 65 L HA 0.351 4.691 4.340 -0.000 0.000 0.259 65 L C -1.283 175.556 176.870 -0.050 0.000 0.995 65 L CA -0.057 54.688 54.840 -0.160 0.000 0.899 65 L CB 1.318 43.218 42.059 -0.265 0.000 1.181 65 L HN 0.464 nan 8.230 nan 0.000 0.437 66 R N 2.001 122.489 120.500 -0.020 0.000 2.340 66 R HA 0.488 4.828 4.340 -0.000 0.000 0.300 66 R C -0.361 176.022 176.300 0.139 0.000 1.069 66 R CA -0.287 55.799 56.100 -0.023 0.000 0.984 66 R CB 0.983 31.170 30.300 -0.187 0.000 1.003 66 R HN 0.425 nan 8.270 nan 0.000 0.459 67 T N 4.010 118.618 114.554 0.090 0.000 3.016 67 T HA 0.158 4.508 4.350 -0.000 0.000 0.335 67 T C -0.645 174.071 174.700 0.027 0.000 1.176 67 T CA -0.602 61.602 62.100 0.172 0.000 0.987 67 T CB -0.184 68.777 68.868 0.156 0.000 1.073 67 T HN 0.430 nan 8.240 nan 0.000 0.547 68 H N 2.600 121.726 119.070 0.093 0.000 2.790 68 H HA 0.347 4.903 4.556 -0.000 0.000 0.358 68 H C 0.612 175.954 175.328 0.024 0.000 1.103 68 H CA 0.127 56.211 56.048 0.060 0.000 1.426 68 H CB 0.472 30.283 29.762 0.082 0.000 1.424 68 H HN 0.365 nan 8.280 nan 0.000 0.599 69 N N 2.014 120.796 118.700 0.137 0.000 2.240 69 N HA 0.512 5.252 4.740 -0.000 0.000 0.302 69 N C -0.782 174.770 175.510 0.070 0.000 1.106 69 N CA -0.813 52.282 53.050 0.074 0.000 0.778 69 N CB 2.483 40.994 38.487 0.039 0.000 1.431 69 N HN 0.477 nan 8.380 nan 0.000 0.479 70 R N 0.667 121.193 120.500 0.043 0.000 2.523 70 R HA 0.369 4.709 4.340 -0.000 0.000 0.278 70 R C -1.462 174.848 176.300 0.016 0.000 1.150 70 R CA -0.607 55.511 56.100 0.031 0.000 0.987 70 R CB 1.677 31.996 30.300 0.032 0.000 1.232 70 R HN 0.437 nan 8.270 nan 0.000 0.424 71 L N 2.991 124.222 121.223 0.014 0.000 2.330 71 L HA 0.834 5.174 4.340 -0.000 0.000 0.271 71 L C -1.332 175.542 176.870 0.005 0.000 1.013 71 L CA -0.643 54.201 54.840 0.008 0.000 0.816 71 L CB 2.275 44.339 42.059 0.008 0.000 1.287 71 L HN 0.391 nan 8.230 nan 0.000 0.435 72 V N 2.772 122.688 119.914 0.002 0.000 2.817 72 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 72 V C -1.489 174.605 176.094 -0.000 0.000 1.151 72 V CA -0.788 61.512 62.300 0.001 0.000 0.929 72 V CB 1.981 33.804 31.823 -0.001 0.000 1.030 72 V HN 0.759 nan 8.190 nan 0.000 0.427 73 D N 3.418 123.818 120.400 0.000 0.000 2.342 73 D HA 0.653 5.293 4.640 -0.000 0.000 0.243 73 D C -0.439 175.861 176.300 -0.001 0.000 1.019 73 D CA -0.225 53.775 54.000 -0.000 0.000 0.864 73 D CB 2.595 43.395 40.800 0.000 0.000 1.315 73 D HN 0.625 nan 8.370 nan 0.000 0.468 74 I N 0.565 121.134 120.570 -0.001 0.000 2.405 74 I HA 0.307 4.477 4.170 -0.000 0.000 0.280 74 I C 1.749 177.865 176.117 -0.001 0.000 1.027 74 I CA -0.851 60.448 61.300 -0.001 0.000 1.161 74 I CB 0.916 38.914 38.000 -0.002 0.000 1.300 74 I HN 0.411 nan 8.210 nan 0.000 0.463 75 I N 2.934 123.503 120.570 -0.001 0.000 2.633 75 I HA -0.293 3.877 4.170 -0.000 0.000 0.205 75 I C 0.745 176.862 176.117 -0.001 0.000 0.922 75 I CA 1.637 62.937 61.300 -0.001 0.000 1.249 75 I CB -0.484 37.516 38.000 -0.000 0.000 0.958 75 I HN 0.788 nan 8.210 nan 0.000 0.364 76 N N 2.424 121.123 118.700 -0.001 0.000 2.408 76 N HA 0.401 5.141 4.740 -0.000 0.000 0.280 76 N C -2.761 172.748 175.510 -0.001 0.000 1.002 76 N CA -2.872 50.178 53.050 -0.001 0.000 0.907 76 N CB 1.197 39.683 38.487 -0.001 0.000 1.161 76 N HN 0.182 nan 8.380 nan 0.000 0.488 77 P HA 0.104 nan 4.420 nan 0.000 0.269 77 P C -1.067 176.232 177.300 -0.002 0.000 1.252 77 P CA 0.039 63.138 63.100 -0.002 0.000 0.780 77 P CB 0.311 32.010 31.700 -0.002 0.000 0.829 78 N N 3.690 122.389 118.700 -0.002 0.000 2.483 78 N HA 0.294 5.034 4.740 -0.000 0.000 0.285 78 N C 1.269 176.777 175.510 -0.002 0.000 1.210 78 N CA -0.724 52.324 53.050 -0.002 0.000 0.931 78 N CB 1.296 39.782 38.487 -0.002 0.000 1.220 78 N HN 0.220 nan 8.380 nan 0.000 0.542 79 R N 0.853 121.352 120.500 -0.002 0.000 2.112 79 R HA 0.054 4.394 4.340 -0.000 0.000 0.216 79 R C 1.627 177.925 176.300 -0.003 0.000 1.080 79 R CA 0.710 56.808 56.100 -0.003 0.000 0.996 79 R CB -0.360 29.939 30.300 -0.002 0.000 0.902 79 R HN 0.600 nan 8.270 nan 0.000 0.449 80 K N 0.949 121.347 120.400 -0.003 0.000 2.362 80 K HA -0.103 4.217 4.320 -0.000 0.000 0.200 80 K C 1.698 178.296 176.600 -0.004 0.000 1.046 80 K CA 1.590 57.875 56.287 -0.003 0.000 0.952 80 K CB 0.117 32.615 32.500 -0.003 0.000 0.753 80 K HN 0.280 nan 8.250 nan 0.000 0.466 81 T N -0.542 114.010 114.554 -0.004 0.000 2.684 81 T HA -0.079 4.271 4.350 -0.000 0.000 0.253 81 T C 1.750 176.447 174.700 -0.004 0.000 1.057 81 T CA 0.810 62.907 62.100 -0.004 0.000 1.162 81 T CB -0.298 68.568 68.868 -0.004 0.000 0.868 81 T HN 0.027 nan 8.240 nan 0.000 0.409 82 I N 2.621 123.189 120.570 -0.004 0.000 2.479 82 I HA -0.133 4.037 4.170 -0.000 0.000 0.258 82 I C 2.235 178.349 176.117 -0.004 0.000 1.165 82 I CA 1.120 62.418 61.300 -0.004 0.000 1.422 82 I CB -1.807 36.191 38.000 -0.004 0.000 1.087 82 I HN 0.590 nan 8.210 nan 0.000 0.441 83 E N 1.104 121.301 120.200 -0.004 0.000 2.002 83 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 83 E C 2.027 178.624 176.600 -0.005 0.000 0.974 83 E CA 0.668 57.066 56.400 -0.004 0.000 0.853 83 E CB -0.047 29.651 29.700 -0.004 0.000 0.808 83 E HN 0.441 nan 8.360 nan 0.000 0.492 84 Q N 0.374 120.171 119.800 -0.005 0.000 1.914 84 Q HA -0.262 4.078 4.340 -0.000 0.000 0.222 84 Q C 2.466 178.463 176.000 -0.007 0.000 1.031 84 Q CA 2.467 58.266 55.803 -0.006 0.000 0.886 84 Q CB -0.651 28.084 28.738 -0.006 0.000 0.982 84 Q HN 0.431 nan 8.270 nan 0.000 0.417 85 L N -0.128 121.091 121.223 -0.007 0.000 2.211 85 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 85 L C 2.473 179.339 176.870 -0.008 0.000 1.092 85 L CA 0.851 55.686 54.840 -0.008 0.000 0.767 85 L CB -0.539 41.516 42.059 -0.007 0.000 0.894 85 L HN 0.388 nan 8.230 nan 0.000 0.437 86 M N 0.150 119.746 119.600 -0.007 0.000 2.557 86 M HA -0.076 4.404 4.480 -0.000 0.000 0.259 86 M C 1.408 177.704 176.300 -0.007 0.000 1.086 86 M CA 1.781 57.077 55.300 -0.007 0.000 1.096 86 M CB -0.523 32.074 32.600 -0.006 0.000 1.424 86 M HN 0.346 nan 8.290 nan 0.000 0.488 87 T N -3.710 110.839 114.554 -0.007 0.000 3.594 87 T HA 0.240 4.590 4.350 -0.000 0.000 0.315 87 T C -0.118 174.578 174.700 -0.008 0.000 0.912 87 T CA -0.478 61.617 62.100 -0.007 0.000 0.985 87 T CB -0.723 68.141 68.868 -0.006 0.000 1.201 87 T HN 0.147 nan 8.240 nan 0.000 0.569 88 L N 2.989 124.207 121.223 -0.009 0.000 2.783 88 L HA 0.493 4.833 4.340 -0.000 0.000 0.235 88 L C -1.072 175.791 176.870 -0.012 0.000 1.260 88 L CA -0.414 54.421 54.840 -0.010 0.000 1.184 88 L CB -0.313 41.740 42.059 -0.010 0.000 1.472 88 L HN 0.140 nan 8.230 nan 0.000 0.426 89 D N 2.374 122.767 120.400 -0.012 0.000 2.277 89 D HA 0.219 4.858 4.640 -0.000 0.000 0.249 89 D C 0.126 176.417 176.300 -0.015 0.000 1.134 89 D CA -0.096 53.896 54.000 -0.014 0.000 0.863 89 D CB 2.571 43.363 40.800 -0.013 0.000 1.143 89 D HN 0.216 nan 8.370 nan 0.000 0.458 90 L N 3.601 124.814 121.223 -0.018 0.000 3.425 90 L HA 0.215 4.555 4.340 -0.000 0.000 0.330 90 L C -2.520 174.336 176.870 -0.022 0.000 1.317 90 L CA -0.918 53.911 54.840 -0.018 0.000 0.940 90 L CB 0.579 42.627 42.059 -0.018 0.000 1.378 90 L HN 0.208 nan 8.230 nan 0.000 0.611 91 P HA 0.310 nan 4.420 nan 0.000 0.303 91 P C 0.481 177.765 177.300 -0.026 0.000 1.370 91 P CA -0.187 62.896 63.100 -0.029 0.000 0.854 91 P CB 1.874 33.554 31.700 -0.033 0.000 0.946 92 T N 1.840 116.379 114.554 -0.025 0.000 2.639 92 T HA 0.015 4.365 4.350 -0.000 0.000 0.261 92 T C 1.150 175.839 174.700 -0.018 0.000 1.053 92 T CA 1.856 63.945 62.100 -0.018 0.000 1.158 92 T CB -0.647 68.211 68.868 -0.015 0.000 0.863 92 T HN 0.528 nan 8.240 nan 0.000 0.413 93 G N 1.210 109.995 108.800 -0.024 0.000 4.885 93 G HA2 0.549 4.509 3.960 -0.000 0.000 0.263 93 G HA3 0.549 4.509 3.960 -0.000 0.000 0.263 93 G C -0.810 174.047 174.900 -0.072 0.000 1.168 93 G CA -0.283 44.801 45.100 -0.027 0.000 0.906 93 G HN 0.454 nan 8.290 nan 0.000 0.575 94 V N -0.300 119.570 119.914 -0.074 0.000 2.960 94 V HA 0.783 4.903 4.120 -0.000 0.000 0.315 94 V C -0.913 175.129 176.094 -0.086 0.000 1.087 94 V CA -0.907 61.336 62.300 -0.095 0.000 0.982 94 V CB 2.350 34.131 31.823 -0.070 0.000 1.039 94 V HN 0.252 nan 8.190 nan 0.000 0.437 95 E N 2.526 122.669 120.200 -0.095 0.000 2.290 95 E HA 0.573 4.923 4.350 -0.000 0.000 0.274 95 E C -1.423 175.145 176.600 -0.054 0.000 0.889 95 E CA -0.530 55.825 56.400 -0.074 0.000 0.760 95 E CB 1.633 31.280 29.700 -0.089 0.000 1.206 95 E HN 0.622 nan 8.360 nan 0.000 0.419 96 I N 0.707 121.254 120.570 -0.039 0.000 2.530 96 I HA 0.689 4.859 4.170 -0.000 0.000 0.297 96 I C -0.740 175.364 176.117 -0.022 0.000 1.011 96 I CA -0.655 60.629 61.300 -0.028 0.000 1.107 96 I CB 1.779 39.765 38.000 -0.023 0.000 1.285 96 I HN 0.346 nan 8.210 nan 0.000 0.436 97 E N 4.895 125.085 120.200 -0.017 0.000 2.212 97 E HA 0.549 4.899 4.350 -0.000 0.000 0.268 97 E C -1.242 175.352 176.600 -0.010 0.000 0.902 97 E CA -0.741 55.651 56.400 -0.013 0.000 0.779 97 E CB 3.076 32.769 29.700 -0.012 0.000 1.172 97 E HN 0.642 nan 8.360 nan 0.000 0.409 98 I N 2.744 123.310 120.570 -0.008 0.000 2.410 98 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 98 I C -1.049 175.065 176.117 -0.005 0.000 1.009 98 I CA -0.377 60.919 61.300 -0.006 0.000 1.111 98 I CB 0.409 38.405 38.000 -0.007 0.000 1.262 98 I HN 0.168 nan 8.210 nan 0.000 0.443 99 K N 4.246 124.643 120.400 -0.004 0.000 2.536 99 K HA 0.764 5.084 4.320 -0.000 0.000 0.269 99 K C -0.967 175.631 176.600 -0.002 0.000 0.965 99 K CA -0.819 55.467 56.287 -0.003 0.000 0.860 99 K CB 2.241 34.739 32.500 -0.002 0.000 1.423 99 K HN 0.501 nan 8.250 nan 0.000 0.438 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658