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 3i1p_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 7 G N -1.532 107.268 108.800 -0.001 0.000 2.192 7 G HA2 0.287 4.247 3.960 -0.000 0.000 0.193 7 G HA3 0.287 4.247 3.960 -0.000 0.000 0.193 7 G C 0.381 175.280 174.900 -0.001 0.000 0.999 7 G CA 1.219 46.319 45.100 -0.001 0.000 0.659 7 G HN 2.251 nan 8.290 nan 0.000 0.503 8 S N -1.154 114.546 115.700 -0.001 0.000 2.541 8 S HA 0.887 5.357 4.470 -0.000 0.000 0.271 8 S C -0.497 174.102 174.600 -0.001 0.000 1.133 8 S CA 1.120 59.320 58.200 -0.001 0.000 0.876 8 S CB 2.239 65.438 63.200 -0.001 0.000 1.105 8 S HN 1.889 nan 8.310 nan 0.000 0.470 9 T N 1.975 116.528 114.554 -0.001 0.000 2.654 9 T HA 0.266 4.616 4.350 -0.000 0.000 0.205 9 T C -1.925 172.774 174.700 -0.001 0.000 2.422 9 T CA 0.128 62.228 62.100 -0.001 0.000 0.966 9 T CB -0.646 68.221 68.868 -0.001 0.000 2.468 9 T HN 1.358 nan 8.240 nan 0.000 0.307 10 R N 0.846 121.345 120.500 -0.001 0.000 3.022 10 R HA -0.099 4.241 4.340 -0.000 0.000 0.268 10 R C -0.323 175.976 176.300 -0.001 0.000 0.964 10 R CA 0.651 56.751 56.100 -0.001 0.000 0.653 10 R CB -2.021 28.279 30.300 -0.001 0.000 1.382 10 R HN 0.510 nan 8.270 nan 0.000 0.428 11 N N 0.907 119.607 118.700 -0.001 0.000 2.461 11 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 11 N C 1.345 176.855 175.510 -0.001 0.000 1.134 11 N CA 1.456 54.506 53.050 -0.001 0.000 0.878 11 N CB 0.426 38.912 38.487 -0.001 0.000 0.972 11 N HN 0.685 nan 8.380 nan 0.000 0.456 12 G N 0.327 109.127 108.800 -0.001 0.000 2.609 12 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.288 12 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.288 12 G C -0.053 174.847 174.900 -0.000 0.000 1.211 12 G CA 0.620 45.720 45.100 -0.000 0.000 0.963 12 G HN 0.710 nan 8.290 nan 0.000 0.541 13 R N -1.489 119.012 120.500 0.000 0.000 3.061 13 R HA 0.477 4.817 4.340 -0.000 0.000 0.265 13 R C 0.561 176.861 176.300 0.001 0.000 1.003 13 R CA 0.431 56.531 56.100 0.000 0.000 0.871 13 R CB -0.529 29.771 30.300 0.000 0.000 1.458 13 R HN 0.378 nan 8.270 nan 0.000 0.431 14 D N -0.032 120.369 120.400 0.001 0.000 2.077 14 D HA 0.021 4.661 4.640 -0.000 0.000 0.197 14 D C 0.151 176.452 176.300 0.002 0.000 0.983 14 D CA 2.127 56.128 54.000 0.001 0.000 0.841 14 D CB -0.227 40.574 40.800 0.001 0.000 0.992 14 D HN 0.457 nan 8.370 nan 0.000 0.450 15 S N -0.592 115.109 115.700 0.003 0.000 2.981 15 S HA -0.252 4.218 4.470 -0.000 0.000 0.274 15 S C 0.654 175.257 174.600 0.006 0.000 1.297 15 S CA 1.322 59.525 58.200 0.004 0.000 1.266 15 S CB -0.536 62.667 63.200 0.005 0.000 1.542 15 S HN 0.353 nan 8.310 nan 0.000 0.674 16 E N -1.220 118.983 120.200 0.004 0.000 3.673 16 E HA -0.376 3.974 4.350 -0.000 0.000 0.332 16 E C 0.605 177.209 176.600 0.006 0.000 1.360 16 E CA 2.607 59.010 56.400 0.005 0.000 1.757 16 E CB -1.793 27.909 29.700 0.005 0.000 1.646 16 E HN 2.140 nan 8.360 nan 0.000 0.353 17 A N 1.358 124.184 122.820 0.009 0.000 5.100 17 A HA 0.105 4.425 4.320 -0.000 0.000 0.533 17 A C 0.110 177.701 177.584 0.012 0.000 1.142 17 A CA 2.939 54.983 52.037 0.013 0.000 0.463 17 A CB -0.851 18.156 19.000 0.011 0.000 3.021 17 A HN 1.858 nan 8.150 nan 0.000 0.487 18 K N -1.544 118.866 120.400 0.018 0.000 6.160 18 K HA 0.053 4.373 4.320 -0.000 0.000 0.903 18 K C -0.130 176.488 176.600 0.029 0.000 1.966 18 K CA 1.353 57.653 56.287 0.022 0.000 1.475 18 K CB -0.754 31.754 32.500 0.014 0.000 2.981 18 K HN 2.092 nan 8.250 nan 0.000 0.258 19 R N 2.993 123.525 120.500 0.052 0.000 2.698 19 R HA 0.358 4.698 4.340 -0.000 0.000 0.266 19 R C -0.081 176.237 176.300 0.031 0.000 1.026 19 R CA 0.366 56.508 56.100 0.071 0.000 1.102 19 R CB 0.123 30.527 30.300 0.174 0.000 0.978 19 R HN 0.431 nan 8.270 nan 0.000 0.436 20 L N 1.089 122.312 121.223 -0.000 0.000 3.425 20 L HA 0.362 4.702 4.340 -0.000 0.000 0.330 20 L C 0.523 177.302 176.870 -0.153 0.000 1.317 20 L CA 0.116 54.915 54.840 -0.067 0.000 0.940 20 L CB 1.448 43.462 42.059 -0.076 0.000 1.378 20 L HN 1.014 nan 8.230 nan 0.000 0.611 21 G N 0.081 108.846 108.800 -0.057 0.000 4.867 21 G HA2 0.366 4.326 3.960 -0.000 0.000 0.258 21 G HA3 0.366 4.326 3.960 -0.000 0.000 0.258 21 G C 0.019 175.018 174.900 0.165 0.000 0.999 21 G CA -0.203 44.852 45.100 -0.075 0.000 0.797 21 G HN 0.030 nan 8.290 nan 0.000 0.505 22 V N 0.522 120.511 119.914 0.126 0.000 2.611 22 V HA 0.253 4.373 4.120 -0.000 0.000 0.296 22 V C 0.860 177.016 176.094 0.104 0.000 1.006 22 V CA -0.277 62.080 62.300 0.095 0.000 1.194 22 V CB -0.898 30.913 31.823 -0.020 0.000 0.871 22 V HN 1.216 nan 8.190 nan 0.000 0.470 23 K N 2.986 123.472 120.400 0.143 0.000 2.035 23 K HA -0.274 4.046 4.320 -0.000 0.000 0.469 23 K C 0.040 176.782 176.600 0.236 0.000 1.683 23 K CA 1.307 57.702 56.287 0.181 0.000 0.931 23 K CB -0.722 31.794 32.500 0.026 0.000 1.373 23 K HN 0.788 nan 8.250 nan 0.000 0.781 24 R N -0.016 120.593 120.500 0.183 0.000 2.767 24 R HA 0.295 4.635 4.340 -0.000 0.000 0.264 24 R C 0.168 176.633 176.300 0.274 0.000 0.987 24 R CA 1.270 57.480 56.100 0.183 0.000 1.114 24 R CB -0.354 30.013 30.300 0.112 0.000 0.976 24 R HN 0.616 nan 8.270 nan 0.000 0.437 25 F N -2.478 117.497 119.950 0.043 0.000 2.822 25 F HA 0.187 4.714 4.527 0.000 0.000 0.323 25 F C -0.362 175.451 175.800 0.021 0.000 1.133 25 F CA -0.437 57.582 58.000 0.033 0.000 0.941 25 F CB 0.557 39.583 39.000 0.042 0.000 1.263 25 F HN 0.523 nan 8.300 nan 0.000 0.451 26 G N 2.835 110.855 108.800 -1.301 0.000 2.894 26 G HA2 0.385 4.345 3.960 -0.000 0.000 0.265 26 G HA3 0.385 4.345 3.960 -0.000 0.000 0.265 26 G C 0.526 174.764 174.900 -1.104 0.000 0.735 26 G CA 0.082 44.553 45.100 -1.049 0.000 2.064 26 G HN 1.128 nan 8.290 nan 0.000 0.590 27 G N 0.501 109.077 108.800 -0.373 0.000 2.272 27 G HA2 0.336 4.296 3.960 -0.000 0.000 0.247 27 G HA3 0.336 4.296 3.960 -0.000 0.000 0.247 27 G C 0.220 175.146 174.900 0.044 0.000 1.272 27 G CA -0.177 45.020 45.100 0.162 0.000 0.921 27 G HN 0.515 nan 8.290 nan 0.000 0.495 28 E N 1.197 121.474 120.200 0.127 0.000 2.869 28 E HA 0.291 4.641 4.350 -0.000 0.000 0.258 28 E C 1.968 178.588 176.600 0.033 0.000 1.354 28 E CA -0.060 56.375 56.400 0.058 0.000 1.065 28 E CB 0.541 30.296 29.700 0.091 0.000 1.215 28 E HN 0.293 nan 8.360 nan 0.000 0.659 29 S N -1.121 114.595 115.700 0.027 0.000 2.392 29 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 29 S C 0.381 174.981 174.600 0.001 0.000 1.041 29 S CA 1.145 59.356 58.200 0.018 0.000 1.026 29 S CB -0.135 63.088 63.200 0.039 0.000 0.845 29 S HN 0.373 nan 8.310 nan 0.000 0.465 30 V N 1.333 121.265 119.914 0.030 0.000 2.671 30 V HA 0.436 4.556 4.120 -0.000 0.000 0.292 30 V C -2.017 174.112 176.094 0.057 0.000 1.115 30 V CA -0.872 61.434 62.300 0.010 0.000 0.918 30 V CB 1.177 33.124 31.823 0.207 0.000 1.036 30 V HN 0.232 nan 8.190 nan 0.000 0.445 31 L N 6.351 127.584 121.223 0.016 0.000 2.287 31 L HA 0.737 5.077 4.340 -0.000 0.000 0.287 31 L C 1.279 178.167 176.870 0.031 0.000 1.022 31 L CA -0.195 54.670 54.840 0.041 0.000 0.814 31 L CB 1.839 43.925 42.059 0.046 0.000 1.217 31 L HN 0.756 nan 8.230 nan 0.000 0.420 32 A N 2.527 125.382 122.820 0.058 0.000 2.250 32 A HA 0.140 4.460 4.320 -0.000 0.000 0.208 32 A C 1.346 178.943 177.584 0.022 0.000 1.254 32 A CA 0.261 52.340 52.037 0.069 0.000 0.858 32 A CB -0.959 18.082 19.000 0.069 0.000 0.820 32 A HN 0.879 nan 8.150 nan 0.000 0.484 33 G N -0.275 108.516 108.800 -0.015 0.000 2.515 33 G HA2 0.345 4.305 3.960 -0.000 0.000 0.290 33 G HA3 0.345 4.305 3.960 -0.000 0.000 0.290 33 G C 0.376 175.262 174.900 -0.024 0.000 0.795 33 G CA 0.872 45.949 45.100 -0.039 0.000 1.866 33 G HN 1.100 nan 8.290 nan 0.000 0.476 34 S N 1.171 116.874 115.700 0.005 0.000 4.680 34 S HA -0.134 4.336 4.470 -0.000 0.000 0.050 34 S C 1.315 175.934 174.600 0.031 0.000 0.877 34 S CA 0.030 58.242 58.200 0.019 0.000 0.891 34 S CB -1.709 61.475 63.200 -0.026 0.000 0.342 34 S HN 0.506 nan 8.310 nan 0.000 0.806 35 I N 1.625 122.213 120.570 0.031 0.000 2.126 35 I HA 0.026 4.196 4.170 -0.000 0.000 0.200 35 I C 1.330 177.471 176.117 0.040 0.000 1.014 35 I CA 0.912 62.233 61.300 0.035 0.000 1.339 35 I CB -0.449 37.567 38.000 0.026 0.000 1.086 35 I HN 0.590 nan 8.210 nan 0.000 0.393 36 I N 1.546 122.135 120.570 0.031 0.000 7.623 36 I HA -0.173 3.997 4.170 -0.000 0.000 0.126 36 I C 0.169 176.313 176.117 0.046 0.000 1.671 36 I CA -0.330 60.986 61.300 0.026 0.000 2.292 36 I CB -1.318 36.691 38.000 0.014 0.000 3.366 36 I HN 0.255 nan 8.210 nan 0.000 0.240 37 V N 3.336 123.282 119.914 0.053 0.000 3.625 37 V HA 0.225 4.345 4.120 -0.000 0.000 0.302 37 V C 1.670 177.802 176.094 0.064 0.000 1.112 37 V CA 0.564 62.923 62.300 0.098 0.000 1.173 37 V CB 0.583 32.450 31.823 0.072 0.000 1.096 37 V HN 0.980 nan 8.190 nan 0.000 0.486 38 R N -2.030 118.527 120.500 0.094 0.000 3.872 38 R HA -0.208 4.132 4.340 -0.000 0.000 0.377 38 R C 1.132 177.248 176.300 -0.306 0.000 0.628 38 R CA 1.657 57.700 56.100 -0.096 0.000 1.612 38 R CB -1.565 28.701 30.300 -0.057 0.000 2.008 38 R HN 0.870 nan 8.270 nan 0.000 0.414 39 Q N 2.125 121.815 119.800 -0.183 0.000 2.546 39 Q HA -0.016 4.324 4.340 -0.000 0.000 0.237 39 Q C 0.367 176.167 176.000 -0.334 0.000 1.333 39 Q CA 0.825 56.510 55.803 -0.196 0.000 0.877 39 Q CB 0.158 28.858 28.738 -0.063 0.000 1.629 39 Q HN 0.398 nan 8.270 nan 0.000 0.549 40 R N 1.523 121.721 120.500 -0.504 0.000 2.362 40 R HA 0.172 4.512 4.340 -0.000 0.000 0.227 40 R C 0.735 176.657 176.300 -0.630 0.000 0.905 40 R CA 0.744 56.545 56.100 -0.499 0.000 1.067 40 R CB 0.556 30.549 30.300 -0.513 0.000 1.078 40 R HN 0.611 nan 8.270 nan 0.000 0.516 41 G N -1.636 106.782 108.800 -0.637 0.000 4.449 41 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.195 41 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.195 41 G C 0.605 175.256 174.900 -0.415 0.000 0.806 41 G CA -0.217 44.358 45.100 -0.875 0.000 0.774 41 G HN 0.199 nan 8.290 nan 0.000 0.508 42 T N 0.852 115.245 114.554 -0.267 0.000 3.072 42 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 42 T C 0.490 175.143 174.700 -0.079 0.000 1.127 42 T CA 0.925 62.944 62.100 -0.134 0.000 1.107 42 T CB 0.081 68.893 68.868 -0.094 0.000 0.910 42 T HN 0.033 nan 8.240 nan 0.000 0.513 43 K N 0.722 121.053 120.400 -0.116 0.000 2.713 43 K HA 0.289 4.609 4.320 -0.000 0.000 0.304 43 K C -1.200 175.408 176.600 0.014 0.000 1.240 43 K CA -0.573 55.704 56.287 -0.017 0.000 1.080 43 K CB 0.246 32.761 32.500 0.025 0.000 1.387 43 K HN 0.018 nan 8.250 nan 0.000 0.527 44 F N 2.626 122.584 119.950 0.013 0.000 2.456 44 F HA 0.153 4.680 4.527 -0.000 0.000 0.306 44 F C 1.636 177.567 175.800 0.218 0.000 1.278 44 F CA 0.376 58.416 58.000 0.067 0.000 1.264 44 F CB 0.499 39.401 39.000 -0.163 0.000 1.253 44 F HN 0.385 nan 8.300 nan 0.000 0.554 45 H N -0.037 119.427 119.070 0.657 0.000 2.622 45 H HA 0.868 5.424 4.556 -0.000 0.000 0.363 45 H C -0.659 174.782 175.328 0.189 0.000 1.151 45 H CA -0.774 55.473 56.048 0.332 0.000 1.184 45 H CB 1.071 30.988 29.762 0.257 0.000 1.643 45 H HN 0.716 nan 8.280 nan 0.000 0.531 46 A N 1.206 124.071 122.820 0.075 0.000 4.999 46 A HA 0.588 4.908 4.320 -0.000 0.000 0.234 46 A C 0.502 178.022 177.584 -0.106 0.000 0.948 46 A CA 0.220 52.153 52.037 -0.172 0.000 0.605 46 A CB -0.215 18.396 19.000 -0.648 0.000 1.908 46 A HN 1.664 nan 8.150 nan 0.000 0.935 47 G N -0.822 107.880 108.800 -0.163 0.000 2.581 47 G HA2 0.238 4.198 3.960 -0.000 0.000 0.289 47 G HA3 0.238 4.198 3.960 -0.000 0.000 0.289 47 G C 0.946 175.807 174.900 -0.066 0.000 1.303 47 G CA 1.245 46.287 45.100 -0.097 0.000 0.931 47 G HN 2.418 nan 8.290 nan 0.000 0.555 48 A N 0.808 123.598 122.820 -0.051 0.000 2.648 48 A HA 0.467 4.787 4.320 -0.000 0.000 0.269 48 A C 1.004 178.554 177.584 -0.056 0.000 1.392 48 A CA 1.020 53.031 52.037 -0.043 0.000 1.019 48 A CB -0.834 18.145 19.000 -0.036 0.000 1.009 48 A HN 1.660 nan 8.150 nan 0.000 0.565 49 N N -0.614 118.049 118.700 -0.062 0.000 2.528 49 N HA 0.044 4.784 4.740 -0.000 0.000 0.266 49 N C -0.409 175.056 175.510 -0.074 0.000 1.528 49 N CA 0.278 53.261 53.050 -0.113 0.000 0.959 49 N CB -1.078 37.324 38.487 -0.142 0.000 1.430 49 N HN 0.238 nan 8.380 nan 0.000 0.511 50 V N -1.889 118.032 119.914 0.012 0.000 3.032 50 V HA 0.737 4.857 4.120 -0.000 0.000 0.307 50 V C 0.866 177.059 176.094 0.164 0.000 1.097 50 V CA 1.010 63.381 62.300 0.118 0.000 1.191 50 V CB 0.878 32.790 31.823 0.147 0.000 0.964 50 V HN 0.387 nan 8.190 nan 0.000 0.494 51 G N 0.625 109.550 108.800 0.209 0.000 3.226 51 G HA2 0.315 4.275 3.960 -0.000 0.000 0.175 51 G HA3 0.315 4.275 3.960 -0.000 0.000 0.175 51 G C 0.355 175.295 174.900 0.066 0.000 1.509 51 G CA 0.438 45.768 45.100 0.384 0.000 1.046 51 G HN 1.944 nan 8.290 nan 0.000 0.768 52 C N 1.954 121.264 119.300 0.018 0.000 3.630 52 C HA -0.035 4.425 4.460 -0.000 0.000 0.297 52 C C 1.927 176.841 174.990 -0.126 0.000 1.219 52 C CA 0.309 59.258 59.018 -0.114 0.000 2.284 52 C CB -1.881 25.591 27.740 -0.446 0.000 1.430 52 C HN 1.502 nan 8.230 nan 0.000 0.573 53 G N 2.465 111.198 108.800 -0.112 0.000 2.879 53 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.200 53 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.200 53 G C 1.215 176.001 174.900 -0.189 0.000 1.437 53 G CA 1.378 46.371 45.100 -0.177 0.000 0.835 53 G HN 0.791 nan 8.290 nan 0.000 0.640 54 R N -0.256 120.119 120.500 -0.208 0.000 2.196 54 R HA 0.119 4.459 4.340 -0.000 0.000 0.186 54 R C 1.457 177.501 176.300 -0.425 0.000 1.163 54 R CA 0.468 56.418 56.100 -0.251 0.000 1.146 54 R CB -0.059 30.140 30.300 -0.168 0.000 1.113 54 R HN 0.489 nan 8.270 nan 0.000 0.513 55 D N 1.695 121.923 120.400 -0.287 0.000 2.504 55 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 55 D C -0.360 175.855 176.300 -0.141 0.000 1.203 55 D CA 0.159 54.015 54.000 -0.240 0.000 0.847 55 D CB -0.458 40.303 40.800 -0.064 0.000 0.973 55 D HN 0.406 nan 8.370 nan 0.000 0.490 56 H N -1.932 117.121 119.070 -0.028 0.000 3.179 56 H HA -0.157 4.399 4.556 -0.000 0.000 0.250 56 H C -0.269 175.055 175.328 -0.007 0.000 1.142 56 H CA 1.198 57.231 56.048 -0.024 0.000 1.165 56 H CB -2.674 27.071 29.762 -0.028 0.000 1.253 56 H HN 0.220 nan 8.280 nan 0.000 0.325 57 T N 4.076 118.661 114.554 0.052 0.000 2.972 57 T HA 0.061 4.411 4.350 -0.000 0.000 0.245 57 T C 1.135 175.887 174.700 0.087 0.000 0.977 57 T CA -0.281 61.852 62.100 0.056 0.000 1.266 57 T CB -0.173 68.711 68.868 0.028 0.000 0.985 57 T HN 0.139 nan 8.240 nan 0.000 0.605 58 L N 4.199 125.479 121.223 0.095 0.000 2.593 58 L HA 0.157 4.497 4.340 -0.000 0.000 0.287 58 L C -0.048 176.914 176.870 0.154 0.000 1.243 58 L CA 0.790 55.698 54.840 0.113 0.000 0.890 58 L CB -0.382 41.722 42.059 0.075 0.000 1.134 58 L HN 0.580 nan 8.230 nan 0.000 0.502 59 F N 4.183 124.131 119.950 -0.004 0.000 2.518 59 F HA 0.611 5.138 4.527 -0.000 0.000 0.323 59 F C -0.075 175.727 175.800 0.004 0.000 1.129 59 F CA -1.061 56.935 58.000 -0.007 0.000 0.920 59 F CB 1.420 40.409 39.000 -0.019 0.000 1.160 59 F HN 0.525 nan 8.300 nan 0.000 0.440 60 A N 6.928 129.322 122.820 -0.709 0.000 2.415 60 A HA 0.256 4.576 4.320 -0.000 0.000 0.309 60 A C 1.224 178.198 177.584 -1.015 0.000 1.356 60 A CA -0.363 51.295 52.037 -0.630 0.000 0.998 60 A CB 0.057 18.878 19.000 -0.298 0.000 1.145 60 A HN 1.070 nan 8.150 nan 0.000 0.545 61 K N 2.201 122.113 120.400 -0.815 0.000 2.009 61 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 61 K C 1.112 177.570 176.600 -0.236 0.000 1.049 61 K CA 1.699 57.687 56.287 -0.500 0.000 0.929 61 K CB -0.059 32.381 32.500 -0.100 0.000 0.714 61 K HN 0.815 nan 8.250 nan 0.000 0.440 62 A N 0.991 123.711 122.820 -0.167 0.000 2.420 62 A HA 0.283 4.603 4.320 -0.000 0.000 0.291 62 A C -0.891 176.639 177.584 -0.090 0.000 1.228 62 A CA -0.438 51.545 52.037 -0.089 0.000 0.933 62 A CB 0.453 19.420 19.000 -0.054 0.000 1.428 62 A HN 0.468 nan 8.150 nan 0.000 0.493 63 D N -2.281 118.089 120.400 -0.050 0.000 2.374 63 D HA 0.705 5.345 4.640 -0.000 0.000 0.239 63 D C 0.126 176.410 176.300 -0.028 0.000 0.991 63 D CA 0.179 54.157 54.000 -0.036 0.000 0.960 63 D CB 1.328 42.113 40.800 -0.025 0.000 1.284 63 D HN 1.513 nan 8.370 nan 0.000 0.512 64 G N -0.106 108.680 108.800 -0.023 0.000 2.291 64 G HA2 0.214 4.174 3.960 -0.000 0.000 0.249 64 G HA3 0.214 4.174 3.960 -0.000 0.000 0.249 64 G C -1.502 173.397 174.900 -0.001 0.000 1.340 64 G CA -0.871 44.216 45.100 -0.022 0.000 1.017 64 G HN 0.625 nan 8.290 nan 0.000 0.470 65 K N -0.551 119.860 120.400 0.018 0.000 2.156 65 K HA 0.698 5.018 4.320 -0.000 0.000 0.250 65 K C -0.055 176.601 176.600 0.093 0.000 0.955 65 K CA -0.632 55.696 56.287 0.069 0.000 0.855 65 K CB 2.195 34.727 32.500 0.052 0.000 1.101 65 K HN 0.460 nan 8.250 nan 0.000 0.434 66 V N 3.412 123.417 119.914 0.151 0.000 2.439 66 V HA 0.048 4.168 4.120 -0.000 0.000 0.271 66 V C 1.390 177.582 176.094 0.163 0.000 1.040 66 V CA -0.009 62.374 62.300 0.139 0.000 1.002 66 V CB 0.885 32.822 31.823 0.191 0.000 1.000 66 V HN 0.698 nan 8.190 nan 0.000 0.477 67 K N 3.798 124.266 120.400 0.114 0.000 2.155 67 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 67 K C 0.667 177.406 176.600 0.232 0.000 1.052 67 K CA 0.523 56.888 56.287 0.130 0.000 0.948 67 K CB -0.048 32.497 32.500 0.075 0.000 0.728 67 K HN 0.527 nan 8.250 nan 0.000 0.448 68 F N 1.865 121.853 119.950 0.063 0.000 3.004 68 F HA -0.257 4.270 4.527 -0.000 0.000 0.264 68 F C 0.046 175.893 175.800 0.079 0.000 0.979 68 F CA 0.769 58.812 58.000 0.072 0.000 0.896 68 F CB -1.232 37.800 39.000 0.054 0.000 0.813 68 F HN 0.218 nan 8.300 nan 0.000 0.804 69 E N -0.045 120.306 120.200 0.252 0.000 2.398 69 E HA 0.307 4.657 4.350 -0.000 0.000 0.263 69 E C 0.577 177.327 176.600 0.250 0.000 1.046 69 E CA 0.363 56.894 56.400 0.217 0.000 0.908 69 E CB 1.265 31.066 29.700 0.167 0.000 0.963 69 E HN 0.214 nan 8.360 nan 0.000 0.431 70 V N 3.821 123.848 119.914 0.188 0.000 3.432 70 V HA 0.158 4.278 4.120 -0.000 0.000 0.298 70 V C 0.583 176.734 176.094 0.095 0.000 1.464 70 V CA 0.066 62.449 62.300 0.139 0.000 1.046 70 V CB -0.056 31.831 31.823 0.106 0.000 0.887 70 V HN 0.586 nan 8.190 nan 0.000 0.441 71 K N 0.875 121.358 120.400 0.138 0.000 3.098 71 K HA 0.550 4.870 4.320 -0.000 0.000 0.297 71 K C 0.808 177.498 176.600 0.150 0.000 1.088 71 K CA 0.537 56.893 56.287 0.115 0.000 1.451 71 K CB -0.361 32.203 32.500 0.107 0.000 1.804 71 K HN 0.597 nan 8.250 nan 0.000 0.594 72 G N 0.909 109.833 108.800 0.207 0.000 2.746 72 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.685 72 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.685 72 G C -2.838 172.127 174.900 0.109 0.000 1.350 72 G CA -1.078 44.196 45.100 0.289 0.000 0.837 72 G HN 0.240 nan 8.290 nan 0.000 0.564 73 P HA 0.343 nan 4.420 nan 0.000 0.271 73 P C 0.299 177.598 177.300 -0.002 0.000 1.218 73 P CA 0.168 63.287 63.100 0.032 0.000 0.780 73 P CB 0.598 32.315 31.700 0.027 0.000 0.901 74 K N 2.551 122.950 120.400 -0.002 0.000 4.075 74 K HA -0.417 3.903 4.320 -0.000 0.000 0.278 74 K C 0.667 177.253 176.600 -0.022 0.000 0.862 74 K CA 0.670 56.951 56.287 -0.009 0.000 0.762 74 K CB -1.194 31.301 32.500 -0.008 0.000 1.660 74 K HN 0.674 nan 8.250 nan 0.000 0.437 75 N N -0.028 118.660 118.700 -0.020 0.000 2.639 75 N HA -0.329 4.411 4.740 -0.000 0.000 0.188 75 N C 0.010 175.473 175.510 -0.079 0.000 0.541 75 N CA 2.433 55.465 53.050 -0.031 0.000 1.646 75 N CB -0.522 37.951 38.487 -0.023 0.000 1.456 75 N HN 0.757 nan 8.380 nan 0.000 0.391 76 R N -0.080 120.363 120.500 -0.096 0.000 3.749 76 R HA -0.182 4.158 4.340 -0.000 0.000 0.527 76 R C 0.652 176.809 176.300 -0.237 0.000 0.241 76 R CA 2.158 58.145 56.100 -0.187 0.000 1.639 76 R CB -1.085 28.973 30.300 -0.403 0.000 1.007 76 R HN 0.758 nan 8.270 nan 0.000 0.563 77 K N -2.074 118.081 120.400 -0.408 0.000 2.804 77 K HA 0.563 4.883 4.320 -0.000 0.000 0.248 77 K C -0.731 175.744 176.600 -0.208 0.000 1.516 77 K CA 0.342 56.503 56.287 -0.210 0.000 0.881 77 K CB 0.345 32.835 32.500 -0.018 0.000 1.964 77 K HN 0.301 nan 8.250 nan 0.000 0.358 78 F N -0.282 119.778 119.950 0.184 0.000 2.183 78 F HA -0.095 4.432 4.527 -0.000 0.000 0.318 78 F C -0.891 174.924 175.800 0.024 0.000 1.269 78 F CA -0.584 57.474 58.000 0.097 0.000 0.912 78 F CB -0.691 38.316 39.000 0.012 0.000 4.135 78 F HN 0.036 nan 8.300 nan 0.000 0.137 79 I N 1.588 122.257 120.570 0.165 0.000 2.548 79 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 79 I C -0.464 175.613 176.117 -0.067 0.000 1.103 79 I CA -0.344 60.881 61.300 -0.126 0.000 1.049 79 I CB 2.145 39.923 38.000 -0.371 0.000 1.232 79 I HN 0.554 nan 8.210 nan 0.000 0.429 80 S N 5.455 121.118 115.700 -0.061 0.000 2.841 80 S HA 0.864 5.334 4.470 -0.000 0.000 0.318 80 S C -0.645 173.939 174.600 -0.026 0.000 1.127 80 S CA -0.675 57.506 58.200 -0.032 0.000 0.883 80 S CB 2.559 65.755 63.200 -0.006 0.000 1.271 80 S HN 0.570 nan 8.310 nan 0.000 0.567 81 I N -1.688 118.872 120.570 -0.017 0.000 3.195 81 I HA 0.811 4.981 4.170 -0.000 0.000 0.313 81 I C -1.477 174.640 176.117 -0.000 0.000 1.237 81 I CA -0.489 60.812 61.300 0.000 0.000 0.963 81 I CB 2.137 40.127 38.000 -0.016 0.000 1.278 81 I HN 0.527 nan 8.210 nan 0.000 0.460 82 E N 2.784 122.989 120.200 0.008 0.000 2.378 82 E HA 0.452 4.802 4.350 -0.000 0.000 0.282 82 E C -1.116 175.484 176.600 -0.002 0.000 0.910 82 E CA -0.730 55.672 56.400 0.002 0.000 0.816 82 E CB 1.938 31.644 29.700 0.010 0.000 1.359 82 E HN 1.070 nan 8.360 nan 0.000 0.397 83 A N 4.447 127.261 122.820 -0.010 0.000 2.544 83 A HA 0.133 4.453 4.320 -0.000 0.000 0.286 83 A C 0.147 177.722 177.584 -0.014 0.000 1.274 83 A CA 0.864 52.892 52.037 -0.015 0.000 0.943 83 A CB -0.618 18.372 19.000 -0.017 0.000 1.032 83 A HN 0.739 nan 8.150 nan 0.000 0.560 84 E N 0.000 120.191 120.200 -0.016 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 84 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440