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 1bkl_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEWYFGKITR RESESLLLNP ENPRGTFLVR ESETTKGAYC LSVSDFDNAK DATA SEQUENCE GLNVKHYKIR KLDSGGFYIT SRTQFSSLQQ LVAYYSKHAD GLCHRLTNVC DATA SEQUENCE PTSKEFIVTD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.113 176.600 -0.812 0.000 1.382 3 E CA 0.000 55.825 56.400 -0.958 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 E N -0.122 119.791 120.200 -0.478 0.000 2.077 4 E HA -0.239 nan 4.350 nan 0.000 0.193 4 E C 1.579 178.098 176.600 -0.136 0.000 0.989 4 E CA 1.876 58.117 56.400 -0.264 0.000 0.800 4 E CB -0.021 29.607 29.700 -0.120 0.000 0.746 4 E HN 0.297 8.455 8.360 -0.336 0.000 0.452 5 W N -3.427 117.891 121.300 0.030 0.000 2.547 5 W HA -0.265 nan 4.660 nan 0.000 0.262 5 W C -1.169 175.546 176.519 0.327 0.000 1.213 5 W CA -0.821 56.584 57.345 0.100 0.000 1.191 5 W CB -1.389 28.038 29.460 -0.055 0.000 1.142 5 W HN 0.011 8.211 8.180 0.032 0.000 0.611 6 Y N 1.048 121.510 120.300 0.269 0.000 2.454 6 Y HA -0.109 nan 4.550 nan 0.000 0.345 6 Y C -1.502 174.519 175.900 0.202 0.000 0.970 6 Y CA -0.023 58.279 58.100 0.338 0.000 1.204 6 Y CB 0.017 38.488 38.460 0.018 0.000 1.122 6 Y HN -0.613 7.561 8.280 0.015 0.115 0.514 7 F N 7.056 126.694 119.950 -0.520 0.000 2.692 7 F HA 0.027 nan 4.527 nan 0.000 0.303 7 F C -0.283 175.228 175.800 -0.482 0.000 1.114 7 F CA -0.282 57.485 58.000 -0.388 0.000 1.361 7 F CB 0.544 39.442 39.000 -0.170 0.000 1.063 7 F HN 0.773 9.076 8.300 0.164 0.095 0.550 8 G N -0.683 107.570 108.800 -0.912 0.000 2.583 8 G HA2 -0.494 nan 3.960 nan 0.000 0.292 8 G HA3 -0.494 nan 3.960 nan 0.000 0.292 8 G C -1.656 173.207 174.900 -0.062 0.000 1.203 8 G CA 0.832 45.753 45.100 -0.299 0.000 0.987 8 G HN -0.507 6.359 8.290 -2.258 0.069 0.554 9 K N 1.141 121.548 120.400 0.011 0.000 3.045 9 K HA 0.229 nan 4.320 nan 0.000 0.214 9 K C -0.992 175.623 176.600 0.025 0.000 1.213 9 K CA -1.721 54.583 56.287 0.028 0.000 1.111 9 K CB -1.100 31.424 32.500 0.039 0.000 1.454 9 K HN 0.126 8.385 8.250 0.015 0.000 0.498 10 I N -2.514 118.078 120.570 0.036 0.000 2.720 10 I HA 0.034 nan 4.170 nan 0.000 0.287 10 I C -0.452 175.676 176.117 0.018 0.000 1.090 10 I CA -0.791 60.531 61.300 0.037 0.000 1.384 10 I CB 0.741 38.780 38.000 0.065 0.000 1.420 10 I HN -0.691 7.544 8.210 0.041 0.000 0.575 11 T N 5.960 120.519 114.554 0.008 0.000 2.828 11 T HA 0.089 nan 4.350 nan 0.000 0.290 11 T C 0.762 175.446 174.700 -0.027 0.000 1.019 11 T CA 0.126 62.219 62.100 -0.013 0.000 1.031 11 T CB 1.243 70.103 68.868 -0.013 0.000 1.001 11 T HN 0.053 8.641 8.240 0.013 -0.340 0.531 12 R N 3.345 123.802 120.500 -0.073 0.000 2.162 12 R HA -0.441 nan 4.340 nan 0.000 0.245 12 R C 2.220 178.497 176.300 -0.039 0.000 1.129 12 R CA 4.541 60.563 56.100 -0.130 0.000 0.940 12 R CB -0.110 30.042 30.300 -0.246 0.000 0.875 12 R HN 0.434 8.658 8.270 -0.078 0.000 0.437 13 R N -3.351 117.134 120.500 -0.026 0.000 2.206 13 R HA -0.407 nan 4.340 nan 0.000 0.240 13 R C 2.133 178.442 176.300 0.015 0.000 1.117 13 R CA 3.802 59.904 56.100 0.003 0.000 0.915 13 R CB -0.829 29.471 30.300 -0.001 0.000 0.888 13 R HN 0.375 8.618 8.270 -0.045 0.000 0.432 14 E N -2.205 118.002 120.200 0.012 0.000 2.160 14 E HA -0.308 nan 4.350 nan 0.000 0.195 14 E C 2.763 179.373 176.600 0.017 0.000 0.991 14 E CA 3.024 59.436 56.400 0.021 0.000 0.810 14 E CB -0.576 29.140 29.700 0.027 0.000 0.742 14 E HN -0.338 7.945 8.360 0.005 0.080 0.466 15 S N -0.067 115.641 115.700 0.014 0.000 2.371 15 S HA -0.279 nan 4.470 nan 0.000 0.224 15 S C 1.995 176.607 174.600 0.019 0.000 1.029 15 S CA 3.523 61.721 58.200 -0.003 0.000 0.978 15 S CB -0.628 62.583 63.200 0.018 0.000 0.833 15 S HN 0.079 8.386 8.310 0.016 0.012 0.466 16 E N 2.856 123.096 120.200 0.066 0.000 2.038 16 E HA -0.371 nan 4.350 nan 0.000 0.195 16 E C 2.606 179.219 176.600 0.022 0.000 1.000 16 E CA 3.131 59.566 56.400 0.057 0.000 0.803 16 E CB -0.301 29.451 29.700 0.086 0.000 0.750 16 E HN 0.175 8.385 8.360 0.071 0.193 0.448 17 S N -0.831 114.881 115.700 0.021 0.000 2.387 17 S HA -0.308 nan 4.470 nan 0.000 0.230 17 S C 1.768 176.377 174.600 0.015 0.000 1.035 17 S CA 3.519 61.730 58.200 0.018 0.000 1.014 17 S CB -0.149 63.064 63.200 0.021 0.000 0.836 17 S HN 0.008 8.333 8.310 0.025 0.000 0.466 18 L N -0.833 120.391 121.223 0.001 0.000 2.027 18 L HA -0.182 nan 4.340 nan 0.000 0.206 18 L C 1.539 178.396 176.870 -0.021 0.000 1.074 18 L CA 2.487 57.321 54.840 -0.011 0.000 0.745 18 L CB 0.375 42.401 42.059 -0.054 0.000 0.898 18 L HN -0.743 7.486 8.230 -0.002 0.000 0.433 19 L N -3.393 117.806 121.223 -0.040 0.000 2.217 19 L HA -0.220 nan 4.340 nan 0.000 0.211 19 L C 2.079 178.945 176.870 -0.006 0.000 1.107 19 L CA 2.472 57.291 54.840 -0.035 0.000 0.783 19 L CB 0.279 42.306 42.059 -0.053 0.000 0.919 19 L HN -0.280 7.923 8.230 -0.045 0.000 0.442 20 L N -0.565 120.660 121.223 0.003 0.000 2.821 20 L HA -0.109 nan 4.340 nan 0.000 0.239 20 L C -1.189 175.694 176.870 0.022 0.000 1.391 20 L CA -0.286 54.564 54.840 0.016 0.000 1.231 20 L CB -1.922 40.148 42.059 0.017 0.000 1.598 20 L HN 0.068 8.178 8.230 0.001 0.120 0.428 21 N N 2.178 120.893 118.700 0.025 0.000 2.437 21 N HA 0.335 nan 4.740 nan 0.000 0.259 21 N C -0.900 174.620 175.510 0.017 0.000 0.983 21 N CA -3.337 49.732 53.050 0.031 0.000 0.937 21 N CB 1.078 39.600 38.487 0.058 0.000 1.122 21 N HN -0.496 7.789 8.380 0.020 0.108 0.499 22 P HA -0.294 nan 4.420 nan 0.000 0.219 22 P C 0.187 177.465 177.300 -0.036 0.000 1.153 22 P CA 2.326 65.414 63.100 -0.019 0.000 0.865 22 P CB 0.138 31.825 31.700 -0.022 0.000 0.788 23 E N -4.681 115.506 120.200 -0.021 0.000 2.338 23 E HA -0.170 nan 4.350 nan 0.000 0.197 23 E C 0.292 176.894 176.600 0.002 0.000 1.007 23 E CA 0.528 56.915 56.400 -0.022 0.000 0.849 23 E CB -0.152 29.533 29.700 -0.025 0.000 0.774 23 E HN -0.234 8.401 8.360 -0.008 -0.280 0.506 24 N N 1.221 119.929 118.700 0.014 0.000 2.442 24 N HA 0.174 nan 4.740 nan 0.000 0.265 24 N C -1.836 173.671 175.510 -0.005 0.000 1.138 24 N CA -1.565 51.499 53.050 0.023 0.000 0.956 24 N CB -0.475 38.029 38.487 0.029 0.000 1.067 24 N HN -0.315 7.896 8.380 0.011 0.176 0.474 25 P HA -0.080 nan 4.420 nan 0.000 0.268 25 P C -0.495 176.800 177.300 -0.008 0.000 1.208 25 P CA -0.375 62.720 63.100 -0.009 0.000 0.777 25 P CB 0.777 32.492 31.700 0.024 0.000 0.875 26 R N 1.420 121.882 120.500 -0.064 0.000 2.538 26 R HA -0.419 nan 4.340 nan 0.000 0.282 26 R C 1.073 177.349 176.300 -0.040 0.000 1.009 26 R CA 1.683 57.710 56.100 -0.122 0.000 1.063 26 R CB 0.104 30.230 30.300 -0.289 0.000 0.945 26 R HN 0.348 8.564 8.270 -0.089 0.000 0.414 27 G N 6.472 115.314 108.800 0.071 0.000 2.175 27 G HA2 -0.427 nan 3.960 nan 0.000 0.244 27 G HA3 -0.427 nan 3.960 nan 0.000 0.244 27 G C -0.494 174.548 174.900 0.236 0.000 0.982 27 G CA 0.075 45.321 45.100 0.243 0.000 0.641 27 G HN 0.888 9.196 8.290 0.030 0.000 0.527 28 T N 5.239 119.897 114.554 0.173 0.000 2.928 28 T HA 0.332 nan 4.350 nan 0.000 0.305 28 T C -1.150 173.692 174.700 0.236 0.000 1.035 28 T CA 2.638 64.850 62.100 0.187 0.000 1.145 28 T CB -0.289 68.625 68.868 0.078 0.000 0.963 28 T HN -0.501 7.749 8.240 0.110 0.056 0.545 29 F N 2.287 122.227 119.950 -0.017 0.000 2.620 29 F HA 1.182 nan 4.527 nan 0.000 0.320 29 F C -3.099 172.644 175.800 -0.096 0.000 1.069 29 F CA -2.877 55.094 58.000 -0.049 0.000 0.953 29 F CB 3.473 42.448 39.000 -0.041 0.000 1.322 29 F HN 0.927 9.321 8.300 0.157 0.000 0.479 30 L N -5.559 115.700 121.223 0.061 0.000 2.424 30 L HA 0.811 nan 4.340 nan 0.000 0.258 30 L C -2.059 174.934 176.870 0.204 0.000 0.995 30 L CA -1.277 53.521 54.840 -0.069 0.000 0.821 30 L CB 3.173 44.807 42.059 -0.708 0.000 1.383 30 L HN 0.684 9.017 8.230 0.172 0.000 0.410 31 V N -0.384 119.730 119.914 0.333 0.000 2.398 31 V HA 0.660 nan 4.120 nan 0.000 0.286 31 V C -1.673 174.574 176.094 0.255 0.000 1.026 31 V CA -1.360 61.140 62.300 0.334 0.000 0.868 31 V CB 0.857 32.911 31.823 0.386 0.000 0.982 31 V HN 0.710 9.177 8.190 0.461 0.000 0.443 32 R N 5.203 125.857 120.500 0.256 0.000 2.807 32 R HA 0.721 nan 4.340 nan 0.000 0.276 32 R C -1.879 174.611 176.300 0.317 0.000 0.979 32 R CA -2.199 54.000 56.100 0.163 0.000 0.928 32 R CB 4.365 34.730 30.300 0.109 0.000 1.191 32 R HN 0.662 9.100 8.270 0.280 0.000 0.471 33 E N 1.792 122.123 120.200 0.218 0.000 2.373 33 E HA 0.076 nan 4.350 nan 0.000 0.263 33 E C -0.340 176.269 176.600 0.014 0.000 1.073 33 E CA -0.259 56.200 56.400 0.098 0.000 0.894 33 E CB 1.191 30.933 29.700 0.068 0.000 1.008 33 E HN 0.377 8.699 8.360 0.111 0.105 0.420 34 S N 4.675 120.331 115.700 -0.073 0.000 4.120 34 S HA -0.075 nan 4.470 nan 0.000 0.215 34 S C -1.440 173.142 174.600 -0.031 0.000 1.347 34 S CA -0.586 57.593 58.200 -0.035 0.000 0.889 34 S CB -0.593 62.582 63.200 -0.043 0.000 1.585 34 S HN 0.251 8.435 8.310 -0.209 0.000 0.447 35 E N 6.347 126.535 120.200 -0.020 0.000 3.434 35 E HA -0.326 nan 4.350 nan 0.000 0.248 35 E C -0.276 176.311 176.600 -0.021 0.000 0.895 35 E CA 1.180 57.569 56.400 -0.019 0.000 0.953 35 E CB 0.014 29.702 29.700 -0.020 0.000 0.893 35 E HN -0.254 8.026 8.360 -0.009 0.075 0.570 36 T N -1.579 112.965 114.554 -0.016 0.000 4.386 36 T HA -0.201 nan 4.350 nan 0.000 0.320 36 T C 0.057 174.749 174.700 -0.014 0.000 0.916 36 T CA 0.937 63.028 62.100 -0.014 0.000 2.028 36 T CB -1.853 67.007 68.868 -0.012 0.000 1.935 36 T HN 0.364 8.596 8.240 -0.013 0.000 0.894 37 T N 0.805 115.349 114.554 -0.017 0.000 4.003 37 T HA 0.186 nan 4.350 nan 0.000 0.239 37 T C -0.927 173.763 174.700 -0.017 0.000 0.992 37 T CA -0.436 61.657 62.100 -0.013 0.000 1.317 37 T CB 0.361 69.224 68.868 -0.009 0.000 0.940 37 T HN 0.203 8.364 8.240 -0.022 0.065 0.593 38 K N 0.160 120.548 120.400 -0.020 0.000 2.209 38 K HA 0.479 nan 4.320 nan 0.000 0.238 38 K C 0.503 177.079 176.600 -0.040 0.000 1.028 38 K CA -0.959 55.304 56.287 -0.040 0.000 0.935 38 K CB 0.997 33.474 32.500 -0.038 0.000 1.162 38 K HN -0.458 7.784 8.250 -0.014 0.000 0.485 39 G N -1.673 107.082 108.800 -0.076 0.000 2.358 39 G HA2 -0.394 nan 3.960 nan 0.000 0.224 39 G HA3 -0.394 nan 3.960 nan 0.000 0.224 39 G C -1.156 173.686 174.900 -0.096 0.000 1.073 39 G CA -0.143 44.922 45.100 -0.058 0.000 0.635 39 G HN 0.171 8.659 8.290 -0.117 -0.268 0.509 40 A N 0.797 123.560 122.820 -0.095 0.000 2.259 40 A HA 0.362 nan 4.320 nan 0.000 0.278 40 A C -1.461 175.935 177.584 -0.313 0.000 1.107 40 A CA -0.489 51.515 52.037 -0.056 0.000 0.828 40 A CB 1.508 20.527 19.000 0.030 0.000 1.111 40 A HN -0.354 7.648 8.150 -0.067 0.108 0.498 41 Y N -3.861 116.531 120.300 0.153 0.000 2.753 41 Y HA 0.738 nan 4.550 nan 0.000 0.324 41 Y C -0.352 175.617 175.900 0.115 0.000 1.147 41 Y CA -1.670 56.516 58.100 0.145 0.000 1.173 41 Y CB 4.250 42.796 38.460 0.144 0.000 1.361 41 Y HN -0.166 8.326 8.280 0.353 0.000 0.545 42 C N -0.673 118.823 119.300 0.328 0.000 2.516 42 C HA 0.501 nan 4.460 nan 0.000 0.338 42 C C -1.305 173.831 174.990 0.243 0.000 1.132 42 C CA -0.286 58.876 59.018 0.239 0.000 1.310 42 C CB 1.974 29.818 27.740 0.173 0.000 1.898 42 C HN 0.853 9.331 8.230 0.414 0.000 0.452 43 L N 5.116 126.476 121.223 0.229 0.000 2.410 43 L HA 0.199 nan 4.340 nan 0.000 0.273 43 L C -1.569 175.454 176.870 0.256 0.000 1.144 43 L CA 0.511 55.477 54.840 0.210 0.000 0.863 43 L CB 1.295 43.444 42.059 0.150 0.000 1.140 43 L HN 0.678 9.054 8.230 0.243 0.000 0.463 44 S N 6.397 122.213 115.700 0.193 0.000 2.530 44 S HA 0.565 nan 4.470 nan 0.000 0.322 44 S C -1.953 172.683 174.600 0.060 0.000 1.085 44 S CA -0.661 57.592 58.200 0.088 0.000 1.096 44 S CB 0.997 64.256 63.200 0.098 0.000 0.988 44 S HN 0.663 9.089 8.310 0.193 0.000 0.466 45 V N 5.336 125.256 119.914 0.010 0.000 2.448 45 V HA 0.645 nan 4.120 nan 0.000 0.295 45 V C -1.098 174.988 176.094 -0.012 0.000 1.025 45 V CA -2.094 60.243 62.300 0.063 0.000 0.859 45 V CB 1.877 33.785 31.823 0.142 0.000 0.988 45 V HN 0.657 8.797 8.190 -0.083 0.000 0.431 46 S N 6.094 121.803 115.700 0.015 0.000 2.533 46 S HA 0.140 nan 4.470 nan 0.000 0.282 46 S C -1.209 173.403 174.600 0.020 0.000 1.304 46 S CA 0.125 58.326 58.200 0.003 0.000 1.063 46 S CB 0.654 63.864 63.200 0.015 0.000 0.881 46 S HN 0.743 9.086 8.310 0.056 0.000 0.493 47 D N 4.446 124.853 120.400 0.011 0.000 2.423 47 D HA 0.372 nan 4.640 nan 0.000 0.235 47 D C -2.172 174.189 176.300 0.102 0.000 1.011 47 D CA -1.351 52.662 54.000 0.023 0.000 0.963 47 D CB 4.604 45.401 40.800 -0.005 0.000 1.349 47 D HN 0.497 8.761 8.370 -0.009 0.101 0.508 48 F N -0.466 119.432 119.950 -0.088 0.000 2.607 48 F HA 0.239 nan 4.527 nan 0.000 0.322 48 F C -2.373 173.392 175.800 -0.058 0.000 1.176 48 F CA -1.430 56.527 58.000 -0.071 0.000 0.977 48 F CB 3.335 42.289 39.000 -0.077 0.000 1.242 48 F HN -0.053 8.282 8.300 0.059 0.000 0.465 49 D N 5.121 125.058 120.400 -0.772 0.000 2.419 49 D HA 0.235 nan 4.640 nan 0.000 0.234 49 D C -0.261 175.419 176.300 -1.033 0.000 1.014 49 D CA -2.035 51.553 54.000 -0.688 0.000 0.919 49 D CB 2.959 43.581 40.800 -0.295 0.000 1.366 49 D HN -0.344 7.565 8.370 -0.768 0.000 0.490 50 N N 1.322 119.756 118.700 -0.444 0.000 2.120 50 N HA -0.355 nan 4.740 nan 0.000 0.188 50 N C 0.946 176.342 175.510 -0.191 0.000 1.024 50 N CA 3.128 56.053 53.050 -0.208 0.000 0.852 50 N CB -0.362 38.143 38.487 0.029 0.000 1.003 50 N HN 0.462 8.711 8.380 -0.218 0.000 0.424 51 A N 0.701 123.418 122.820 -0.171 0.000 1.849 51 A HA -0.203 nan 4.320 nan 0.000 0.217 51 A C 0.768 178.255 177.584 -0.161 0.000 1.202 51 A CA 2.116 54.073 52.037 -0.133 0.000 0.629 51 A CB -0.272 18.668 19.000 -0.100 0.000 0.834 51 A HN 0.271 8.318 8.150 -0.171 0.000 0.447 52 K N -1.835 118.430 120.400 -0.225 0.000 2.367 52 K HA 0.004 nan 4.320 nan 0.000 0.194 52 K C 0.657 177.121 176.600 -0.227 0.000 1.027 52 K CA -0.465 55.708 56.287 -0.189 0.000 1.075 52 K CB 0.638 33.053 32.500 -0.143 0.000 0.845 52 K HN -0.462 8.012 8.250 -0.263 -0.382 0.529 53 G N 0.900 109.435 108.800 -0.443 0.000 2.693 53 G HA2 -0.369 nan 3.960 nan 0.000 0.226 53 G HA3 -0.369 nan 3.960 nan 0.000 0.226 53 G C -1.515 173.245 174.900 -0.233 0.000 1.354 53 G CA -0.654 44.219 45.100 -0.379 0.000 0.873 53 G HN -0.077 7.747 8.290 -0.612 0.099 0.562 54 L N 1.314 122.664 121.223 0.212 0.000 2.700 54 L HA -0.323 nan 4.340 nan 0.000 0.276 54 L C 0.042 176.938 176.870 0.044 0.000 1.200 54 L CA 1.545 56.507 54.840 0.204 0.000 0.951 54 L CB -0.937 41.228 42.059 0.177 0.000 1.226 54 L HN 0.183 8.638 8.230 0.375 0.000 0.489 55 N N 1.800 120.509 118.700 0.015 0.000 2.571 55 N HA 0.221 nan 4.740 nan 0.000 0.273 55 N C -2.589 172.886 175.510 -0.057 0.000 1.340 55 N CA -0.992 52.037 53.050 -0.035 0.000 0.789 55 N CB 3.442 41.888 38.487 -0.068 0.000 1.514 55 N HN 0.051 8.462 8.380 0.051 0.000 0.499 56 V N -1.288 118.561 119.914 -0.108 0.000 2.577 56 V HA 0.478 nan 4.120 nan 0.000 0.303 56 V C -1.498 174.366 176.094 -0.384 0.000 1.042 56 V CA -1.971 60.206 62.300 -0.205 0.000 0.872 56 V CB 2.080 33.787 31.823 -0.194 0.000 0.998 56 V HN 0.033 8.169 8.190 -0.090 0.000 0.423 57 K N 8.126 128.288 120.400 -0.397 0.000 2.156 57 K HA 0.473 nan 4.320 nan 0.000 0.254 57 K C -1.244 174.870 176.600 -0.810 0.000 0.950 57 K CA -1.909 54.034 56.287 -0.573 0.000 0.849 57 K CB 2.003 34.213 32.500 -0.483 0.000 1.100 57 K HN 0.611 8.700 8.250 -0.269 0.000 0.434 58 H N 0.824 119.607 119.070 -0.477 0.000 2.479 58 H HA 0.567 nan 4.556 nan 0.000 0.335 58 H C -0.648 174.393 175.328 -0.478 0.000 1.142 58 H CA -0.616 55.224 56.048 -0.347 0.000 1.234 58 H CB 1.794 31.462 29.762 -0.155 0.000 1.503 58 H HN 0.239 8.268 8.280 -0.419 0.000 0.510 59 Y N 0.569 120.944 120.300 0.124 0.000 2.421 59 Y HA 0.108 nan 4.550 nan 0.000 0.339 59 Y C -1.573 174.369 175.900 0.070 0.000 0.996 59 Y CA -1.170 56.965 58.100 0.060 0.000 1.046 59 Y CB 3.486 41.944 38.460 -0.003 0.000 1.226 59 Y HN 0.971 9.306 8.280 0.248 0.094 0.445 60 K N 4.092 124.621 120.400 0.215 0.000 2.339 60 K HA 0.128 nan 4.320 nan 0.000 0.286 60 K C -0.710 175.961 176.600 0.119 0.000 1.050 60 K CA -0.332 56.041 56.287 0.144 0.000 0.956 60 K CB 0.530 33.082 32.500 0.086 0.000 0.990 60 K HN 0.424 8.803 8.250 0.214 0.000 0.475 61 I N 8.404 129.074 120.570 0.166 0.000 2.281 61 I HA 0.019 nan 4.170 nan 0.000 0.293 61 I C -0.668 175.558 176.117 0.181 0.000 1.085 61 I CA -0.859 60.542 61.300 0.169 0.000 1.257 61 I CB -0.305 37.819 38.000 0.207 0.000 1.430 61 I HN 0.620 8.828 8.210 0.205 0.126 0.489 62 R N 9.031 129.474 120.500 -0.095 0.000 2.491 62 R HA 0.024 nan 4.340 nan 0.000 0.283 62 R C -0.880 175.471 176.300 0.086 0.000 1.072 62 R CA -0.637 55.377 56.100 -0.143 0.000 1.048 62 R CB 0.510 30.478 30.300 -0.554 0.000 0.983 62 R HN 0.536 8.638 8.270 -0.279 0.000 0.450 63 K N 4.823 125.310 120.400 0.145 0.000 2.310 63 K HA 0.001 nan 4.320 nan 0.000 0.290 63 K C 0.799 177.415 176.600 0.027 0.000 1.077 63 K CA -0.946 55.367 56.287 0.042 0.000 0.922 63 K CB 0.072 32.618 32.500 0.077 0.000 1.057 63 K HN 0.413 8.739 8.250 0.128 0.000 0.479 64 L N 8.145 129.368 121.223 0.000 0.000 2.821 64 L HA -0.157 nan 4.340 nan 0.000 0.254 64 L C -1.051 175.814 176.870 -0.008 0.000 1.151 64 L CA -0.795 54.082 54.840 0.062 0.000 0.937 64 L CB -0.526 41.571 42.059 0.062 0.000 1.141 64 L HN 0.164 8.343 8.230 -0.086 0.000 0.425 65 D N 0.361 120.745 120.400 -0.028 0.000 2.916 65 D HA -0.420 nan 4.640 nan 0.000 0.211 65 D C -0.915 175.361 176.300 -0.041 0.000 1.260 65 D CA 1.703 55.684 54.000 -0.032 0.000 0.711 65 D CB -1.253 39.544 40.800 -0.004 0.000 0.915 65 D HN -0.170 8.093 8.370 -0.011 0.101 0.391 66 S N -2.611 113.043 115.700 -0.076 0.000 2.648 66 S HA -0.015 nan 4.470 nan 0.000 0.266 66 S C -0.540 173.995 174.600 -0.108 0.000 1.046 66 S CA 0.118 58.275 58.200 -0.071 0.000 0.913 66 S CB 1.838 65.005 63.200 -0.055 0.000 1.179 66 S HN -0.235 8.011 8.310 -0.107 0.000 0.476 67 G N 1.089 109.849 108.800 -0.066 0.000 2.764 67 G HA2 -0.074 nan 3.960 nan 0.000 0.278 67 G HA3 -0.074 nan 3.960 nan 0.000 0.278 67 G C -0.524 174.343 174.900 -0.055 0.000 0.686 67 G CA 0.573 45.643 45.100 -0.050 0.000 2.105 67 G HN 0.318 8.581 8.290 -0.045 0.000 0.562 68 G N 1.350 110.066 108.800 -0.140 0.000 2.402 68 G HA2 0.082 nan 3.960 nan 0.000 0.301 68 G HA3 0.082 nan 3.960 nan 0.000 0.301 68 G C -2.893 171.816 174.900 -0.318 0.000 1.615 68 G CA 0.128 45.170 45.100 -0.097 0.000 0.889 68 G HN -0.646 7.469 8.290 -0.232 0.035 0.647 69 F N -0.044 120.031 119.950 0.207 0.000 2.601 69 F HA 0.891 nan 4.527 nan 0.000 0.309 69 F C -2.059 173.923 175.800 0.304 0.000 1.089 69 F CA -1.312 56.824 58.000 0.227 0.000 0.940 69 F CB 4.887 44.001 39.000 0.191 0.000 1.273 69 F HN 0.680 9.173 8.300 0.321 0.000 0.450 70 Y N -4.290 116.225 120.300 0.357 0.000 2.592 70 Y HA 0.591 nan 4.550 nan 0.000 0.334 70 Y C -2.241 173.805 175.900 0.244 0.000 1.136 70 Y CA -1.183 57.051 58.100 0.224 0.000 1.042 70 Y CB 2.010 40.489 38.460 0.032 0.000 1.325 70 Y HN 0.375 8.722 8.280 0.111 0.000 0.457 71 I N -0.023 120.688 120.570 0.234 0.000 2.681 71 I HA -0.043 nan 4.170 nan 0.000 0.247 71 I C -0.137 176.119 176.117 0.233 0.000 1.091 71 I CA 2.052 63.419 61.300 0.111 0.000 1.442 71 I CB 0.735 38.789 38.000 0.090 0.000 1.219 71 I HN 0.645 9.099 8.210 0.407 0.000 0.451 72 T N -1.535 113.210 114.554 0.319 0.000 2.806 72 T HA 0.358 nan 4.350 nan 0.000 0.290 72 T C 1.244 176.132 174.700 0.313 0.000 0.966 72 T CA -1.023 61.266 62.100 0.315 0.000 1.060 72 T CB 0.553 69.526 68.868 0.175 0.000 0.927 72 T HN -0.094 8.325 8.240 0.298 0.000 0.485 73 S N 5.999 121.778 115.700 0.131 0.000 2.407 73 S HA -0.466 nan 4.470 nan 0.000 0.235 73 S C 0.117 174.597 174.600 -0.201 0.000 1.036 73 S CA 3.111 61.150 58.200 -0.268 0.000 1.013 73 S CB 0.023 63.093 63.200 -0.216 0.000 0.820 73 S HN 0.650 9.101 8.310 0.235 0.000 0.476 74 R N -3.769 116.681 120.500 -0.083 0.000 2.237 74 R HA -0.101 nan 4.340 nan 0.000 0.219 74 R C 0.113 176.327 176.300 -0.144 0.000 1.080 74 R CA 0.874 56.919 56.100 -0.092 0.000 0.995 74 R CB -0.102 30.177 30.300 -0.036 0.000 0.875 74 R HN -0.368 7.867 8.270 -0.018 0.025 0.462 75 T N 4.253 118.710 114.554 -0.162 0.000 2.963 75 T HA 0.315 nan 4.350 nan 0.000 0.328 75 T C -2.253 172.068 174.700 -0.631 0.000 1.048 75 T CA -0.002 61.888 62.100 -0.351 0.000 1.033 75 T CB 0.297 69.053 68.868 -0.187 0.000 1.010 75 T HN -0.211 7.822 8.240 -0.080 0.159 0.469 76 Q N 3.448 122.802 119.800 -0.743 0.000 2.306 76 Q HA 0.727 nan 4.340 nan 0.000 0.265 76 Q C -0.834 174.583 176.000 -0.973 0.000 1.022 76 Q CA -1.719 53.654 55.803 -0.717 0.000 0.853 76 Q CB 2.439 30.984 28.738 -0.322 0.000 1.327 76 Q HN 0.228 8.143 8.270 -0.592 0.000 0.449 77 F N 0.529 120.518 119.950 0.065 0.000 2.532 77 F HA 0.433 nan 4.527 nan 0.000 0.321 77 F C 0.875 176.751 175.800 0.126 0.000 1.089 77 F CA -1.582 56.453 58.000 0.058 0.000 0.926 77 F CB 2.023 41.056 39.000 0.055 0.000 1.168 77 F HN 0.812 9.006 8.300 -0.177 0.000 0.459 78 S N 1.733 117.599 115.700 0.277 0.000 2.383 78 S HA -0.314 nan 4.470 nan 0.000 0.229 78 S C -0.739 174.048 174.600 0.310 0.000 1.030 78 S CA 2.977 61.304 58.200 0.212 0.000 1.002 78 S CB 0.243 63.532 63.200 0.148 0.000 0.829 78 S HN 0.675 9.131 8.310 0.243 0.000 0.467 79 S N -4.229 111.686 115.700 0.359 0.000 2.651 79 S HA 0.118 nan 4.470 nan 0.000 0.279 79 S C -0.523 174.162 174.600 0.141 0.000 1.148 79 S CA -1.383 57.017 58.200 0.334 0.000 0.837 79 S CB 3.503 66.813 63.200 0.183 0.000 1.138 79 S HN -0.819 7.662 8.310 0.326 0.025 0.478 80 L N 1.618 122.761 121.223 -0.133 0.000 2.093 80 L HA -0.257 nan 4.340 nan 0.000 0.208 80 L C 1.850 178.624 176.870 -0.161 0.000 1.085 80 L CA 2.898 57.531 54.840 -0.346 0.000 0.755 80 L CB -0.378 41.416 42.059 -0.441 0.000 0.904 80 L HN 0.572 8.762 8.230 -0.065 0.000 0.435 81 Q N -0.428 119.436 119.800 0.107 0.000 2.170 81 Q HA -0.310 nan 4.340 nan 0.000 0.203 81 Q C 2.343 178.314 176.000 -0.048 0.000 0.976 81 Q CA 2.929 58.829 55.803 0.162 0.000 0.858 81 Q CB -0.925 27.962 28.738 0.249 0.000 0.907 81 Q HN 0.284 8.632 8.270 0.129 0.000 0.433 82 Q N -0.024 119.725 119.800 -0.085 0.000 2.083 82 Q HA -0.231 nan 4.340 nan 0.000 0.198 82 Q C 2.425 178.014 176.000 -0.685 0.000 0.969 82 Q CA 2.602 58.287 55.803 -0.196 0.000 0.838 82 Q CB -0.355 28.387 28.738 0.006 0.000 0.900 82 Q HN -0.221 7.951 8.270 -0.005 0.095 0.436 83 L N 0.183 120.888 121.223 -0.864 0.000 1.963 83 L HA -0.485 nan 4.340 nan 0.000 0.220 83 L C 1.510 177.934 176.870 -0.743 0.000 1.076 83 L CA 3.917 58.014 54.840 -1.239 0.000 0.772 83 L CB -0.119 41.635 42.059 -0.509 0.000 0.892 83 L HN -0.195 7.775 8.230 -0.433 0.000 0.435 84 V N -2.284 117.285 119.914 -0.574 0.000 2.324 84 V HA -0.554 nan 4.120 nan 0.000 0.250 84 V C 2.082 177.945 176.094 -0.385 0.000 1.060 84 V CA 4.023 65.985 62.300 -0.564 0.000 1.042 84 V CB -1.217 30.117 31.823 -0.815 0.000 0.650 84 V HN -0.141 7.707 8.190 -0.571 0.000 0.450 85 A N -0.501 122.153 122.820 -0.276 0.000 1.969 85 A HA -0.258 nan 4.320 nan 0.000 0.218 85 A C 1.585 179.060 177.584 -0.182 0.000 1.169 85 A CA 2.904 54.840 52.037 -0.169 0.000 0.635 85 A CB -0.669 18.287 19.000 -0.074 0.000 0.810 85 A HN -0.103 7.776 8.150 -0.273 0.106 0.445 86 Y N -0.195 119.849 120.300 -0.426 0.000 2.089 86 Y HA -0.457 nan 4.550 nan 0.000 0.282 86 Y C 1.610 177.317 175.900 -0.321 0.000 1.139 86 Y CA 3.907 61.770 58.100 -0.395 0.000 1.123 86 Y CB 0.290 38.375 38.460 -0.625 0.000 0.980 86 Y HN -0.218 7.845 8.280 -0.361 0.000 0.493 87 Y N -3.746 116.350 120.300 -0.340 0.000 2.509 87 Y HA -0.279 nan 4.550 nan 0.000 0.293 87 Y C 2.707 178.346 175.900 -0.436 0.000 1.133 87 Y CA 1.908 59.759 58.100 -0.416 0.000 1.283 87 Y CB -1.105 37.165 38.460 -0.316 0.000 1.001 87 Y HN 0.082 8.136 8.280 -0.378 0.000 0.555 88 S N 0.944 116.475 115.700 -0.283 0.000 2.442 88 S HA -0.344 nan 4.470 nan 0.000 0.236 88 S C 1.167 175.594 174.600 -0.289 0.000 1.007 88 S CA 4.445 62.490 58.200 -0.257 0.000 0.965 88 S CB -0.545 62.547 63.200 -0.180 0.000 0.773 88 S HN 0.266 8.380 8.310 -0.296 0.018 0.504 89 K N -1.010 119.131 120.400 -0.431 0.000 2.329 89 K HA 0.083 nan 4.320 nan 0.000 0.198 89 K C 0.349 176.419 176.600 -0.884 0.000 1.085 89 K CA 0.547 56.450 56.287 -0.640 0.000 0.961 89 K CB 2.059 34.125 32.500 -0.723 0.000 0.971 89 K HN -0.339 7.473 8.250 -0.449 0.169 0.502 90 H N -0.876 117.944 119.070 -0.416 0.000 2.667 90 H HA 0.223 nan 4.556 nan 0.000 0.353 90 H C -1.110 174.070 175.328 -0.247 0.000 1.072 90 H CA -1.009 54.816 56.048 -0.370 0.000 1.214 90 H CB 1.914 31.367 29.762 -0.515 0.000 1.600 90 H HN -0.190 7.650 8.280 -0.734 0.000 0.527 91 A N 2.697 125.490 122.820 -0.045 0.000 2.016 91 A HA -0.091 nan 4.320 nan 0.000 0.217 91 A C -0.414 177.197 177.584 0.045 0.000 1.162 91 A CA 1.006 53.012 52.037 -0.052 0.000 0.662 91 A CB 0.568 19.493 19.000 -0.124 0.000 0.812 91 A HN 0.481 8.608 8.150 -0.039 0.000 0.450 92 D N -4.181 116.296 120.400 0.129 0.000 2.733 92 D HA -0.356 nan 4.640 nan 0.000 0.232 92 D C 0.174 176.551 176.300 0.129 0.000 1.161 92 D CA 0.781 54.917 54.000 0.227 0.000 0.653 92 D CB -0.957 40.170 40.800 0.545 0.000 1.052 92 D HN 0.070 8.469 8.370 0.096 0.028 0.424 93 G N -5.892 102.926 108.800 0.030 0.000 2.175 93 G HA2 -0.394 nan 3.960 nan 0.000 0.244 93 G HA3 -0.394 nan 3.960 nan 0.000 0.244 93 G C -0.102 174.750 174.900 -0.079 0.000 0.982 93 G CA -0.051 45.047 45.100 -0.004 0.000 0.641 93 G HN -0.169 8.112 8.290 0.025 0.024 0.527 94 L N 0.229 121.321 121.223 -0.218 0.000 2.473 94 L HA -0.070 nan 4.340 nan 0.000 0.268 94 L C 1.100 177.941 176.870 -0.049 0.000 1.215 94 L CA 0.856 55.528 54.840 -0.280 0.000 0.823 94 L CB 0.690 42.432 42.059 -0.528 0.000 1.099 94 L HN -0.280 7.636 8.230 -0.231 0.175 0.483 95 C N 0.118 119.475 119.300 0.094 0.000 2.398 95 C HA -0.260 nan 4.460 nan 0.000 0.279 95 C C -0.867 174.225 174.990 0.169 0.000 1.250 95 C CA 1.186 60.281 59.018 0.128 0.000 1.786 95 C CB -0.345 27.487 27.740 0.154 0.000 2.018 95 C HN 0.217 8.586 8.230 0.231 0.000 0.494 96 H N -2.254 116.800 119.070 -0.025 0.000 3.060 96 H HA 0.078 nan 4.556 nan 0.000 0.330 96 H C -1.930 173.350 175.328 -0.081 0.000 1.305 96 H CA -1.374 54.654 56.048 -0.033 0.000 1.209 96 H CB 2.054 31.817 29.762 0.001 0.000 1.913 96 H HN -0.579 7.730 8.280 0.070 0.013 0.534 97 R N 1.403 121.518 120.500 -0.643 0.000 2.638 97 R HA -0.131 nan 4.340 nan 0.000 0.268 97 R C -0.631 175.554 176.300 -0.192 0.000 1.006 97 R CA 0.681 56.541 56.100 -0.400 0.000 1.088 97 R CB 0.460 30.505 30.300 -0.425 0.000 0.950 97 R HN 0.178 7.728 8.270 -1.200 0.000 0.419 98 L N 3.189 124.276 121.223 -0.227 0.000 2.453 98 L HA -0.104 nan 4.340 nan 0.000 0.272 98 L C 0.297 177.162 176.870 -0.007 0.000 1.182 98 L CA 1.058 55.765 54.840 -0.222 0.000 0.858 98 L CB -0.105 41.536 42.059 -0.697 0.000 1.120 98 L HN 0.240 8.192 8.230 -0.262 0.120 0.474 99 T N -0.638 114.036 114.554 0.201 0.000 3.216 99 T HA 0.145 nan 4.350 nan 0.000 0.167 99 T C 0.280 175.149 174.700 0.283 0.000 0.905 99 T CA -0.759 61.471 62.100 0.215 0.000 1.042 99 T CB 0.910 69.885 68.868 0.178 0.000 1.787 99 T HN 0.669 8.984 8.240 0.287 0.097 0.355 100 N N 2.089 120.924 118.700 0.225 0.000 2.530 100 N HA 0.152 nan 4.740 nan 0.000 0.277 100 N C -0.558 174.948 175.510 -0.006 0.000 1.168 100 N CA -0.099 53.028 53.050 0.129 0.000 0.979 100 N CB 1.338 39.874 38.487 0.082 0.000 1.141 100 N HN 0.051 8.558 8.380 0.212 0.000 0.459 101 V N 1.696 121.531 119.914 -0.131 0.000 2.637 101 V HA 0.068 nan 4.120 nan 0.000 0.296 101 V C 0.633 176.637 176.094 -0.150 0.000 1.046 101 V CA 0.236 62.335 62.300 -0.334 0.000 1.066 101 V CB -0.067 31.655 31.823 -0.168 0.000 0.968 101 V HN -0.014 8.165 8.190 -0.019 0.000 0.483 102 C N 8.987 128.159 119.300 -0.213 0.000 2.611 102 C HA 0.078 nan 4.460 nan 0.000 0.416 102 C C -1.057 173.948 174.990 0.024 0.000 1.366 102 C CA -1.448 57.482 59.018 -0.146 0.000 1.761 102 C CB -0.376 27.131 27.740 -0.388 0.000 2.619 102 C HN 0.369 8.369 8.230 -0.384 0.000 0.606 103 P HA 0.093 nan 4.420 nan 0.000 0.282 103 P C -1.547 175.780 177.300 0.044 0.000 1.286 103 P CA 0.106 63.147 63.100 -0.098 0.000 0.777 103 P CB 0.661 32.291 31.700 -0.116 0.000 1.184 104 T N -8.083 106.443 114.554 -0.047 0.000 3.091 104 T HA 0.116 nan 4.350 nan 0.000 0.277 104 T C 0.005 174.737 174.700 0.053 0.000 0.996 104 T CA 0.439 62.575 62.100 0.059 0.000 0.897 104 T CB 0.226 69.077 68.868 -0.029 0.000 1.109 104 T HN 0.175 8.274 8.240 -0.234 0.000 0.534 105 S N 3.443 119.175 115.700 0.052 0.000 3.669 105 S HA 0.098 nan 4.470 nan 0.000 0.171 105 S C -1.015 173.651 174.600 0.111 0.000 0.855 105 S CA -0.316 57.928 58.200 0.073 0.000 1.037 105 S CB 0.601 63.855 63.200 0.091 0.000 1.477 105 S HN -0.519 7.823 8.310 0.053 0.000 0.854 106 K N 0.629 121.090 120.400 0.102 0.000 3.510 106 K HA -0.056 nan 4.320 nan 0.000 0.275 106 K C -0.920 175.734 176.600 0.090 0.000 1.094 106 K CA 0.385 56.722 56.287 0.083 0.000 0.822 106 K CB -1.799 30.736 32.500 0.059 0.000 1.351 106 K HN -0.208 8.097 8.250 0.092 0.000 0.458 107 E N 0.341 120.592 120.200 0.084 0.000 2.102 107 E HA 0.395 nan 4.350 nan 0.000 0.263 107 E C -2.022 174.653 176.600 0.124 0.000 0.894 107 E CA -2.468 53.992 56.400 0.100 0.000 0.746 107 E CB 0.737 30.473 29.700 0.059 0.000 1.129 107 E HN 0.029 8.427 8.360 0.063 0.000 0.416 108 F N 6.430 126.385 119.950 0.008 0.000 2.543 108 F HA -0.142 nan 4.527 nan 0.000 0.375 108 F C -1.969 173.832 175.800 0.002 0.000 1.075 108 F CA 0.735 58.739 58.000 0.007 0.000 1.225 108 F CB 0.953 39.961 39.000 0.014 0.000 1.099 108 F HN -0.459 8.008 8.300 0.278 0.000 0.561 109 I N 4.174 124.315 120.570 -0.715 0.000 2.359 109 I HA 0.110 nan 4.170 nan 0.000 0.294 109 I C -1.589 173.960 176.117 -0.948 0.000 0.987 109 I CA -1.635 59.282 61.300 -0.639 0.000 1.225 109 I CB 1.719 39.538 38.000 -0.302 0.000 1.366 109 I HN -0.464 7.360 8.210 -0.643 0.000 0.466 110 V N 8.451 128.039 119.914 -0.543 0.000 2.555 110 V HA 0.031 nan 4.120 nan 0.000 0.286 110 V C 0.055 176.049 176.094 -0.167 0.000 1.044 110 V CA 0.475 62.596 62.300 -0.298 0.000 1.026 110 V CB 0.183 31.969 31.823 -0.062 0.000 0.981 110 V HN 0.201 8.445 8.190 -0.335 -0.254 0.480 111 T N 2.288 116.789 114.554 -0.087 0.000 2.726 111 T HA 0.201 nan 4.350 nan 0.000 0.294 111 T C -0.308 174.376 174.700 -0.025 0.000 1.013 111 T CA -0.085 61.985 62.100 -0.050 0.000 0.996 111 T CB 0.609 69.473 68.868 -0.006 0.000 1.016 111 T HN 0.589 8.823 8.240 -0.009 0.000 0.529 112 D N 0.000 120.387 120.400 -0.021 0.000 6.856 112 D HA 0.000 nan 4.640 nan 0.000 0.175 112 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 112 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 112 D HN 0.000 8.354 8.370 -0.026 0.000 0.683