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 3oas_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 -1.485 107.314 108.800 -0.001 0.000 2.159 7 G HA2 0.351 4.311 3.960 -0.000 0.000 0.170 7 G HA3 0.351 4.311 3.960 -0.000 0.000 0.170 7 G C 0.155 175.055 174.900 -0.001 0.000 1.007 7 G CA 1.071 46.170 45.100 -0.001 0.000 0.672 7 G HN 2.162 nan 8.290 nan 0.000 0.507 8 S N -1.389 114.310 115.700 -0.001 0.000 2.556 8 S HA 0.846 5.316 4.470 -0.000 0.000 0.280 8 S C -0.458 174.141 174.600 -0.001 0.000 1.141 8 S CA 1.147 59.347 58.200 -0.001 0.000 0.883 8 S CB 1.774 64.974 63.200 -0.001 0.000 1.103 8 S HN 1.883 nan 8.310 nan 0.000 0.453 9 T N 2.365 116.919 114.554 -0.001 0.000 2.635 9 T HA 0.258 4.608 4.350 -0.000 0.000 0.193 9 T C -1.850 172.849 174.700 -0.001 0.000 2.460 9 T CA 0.253 62.352 62.100 -0.001 0.000 0.959 9 T CB -0.680 68.187 68.868 -0.001 0.000 2.484 9 T HN 1.305 nan 8.240 nan 0.000 0.293 10 R N 1.181 121.681 120.500 -0.001 0.000 2.855 10 R HA -0.117 4.223 4.340 -0.000 0.000 0.288 10 R C -0.405 175.894 176.300 -0.001 0.000 0.942 10 R CA 0.697 56.796 56.100 -0.001 0.000 0.705 10 R CB -1.810 28.489 30.300 -0.001 0.000 1.791 10 R HN 0.515 nan 8.270 nan 0.000 0.478 11 N N 0.930 119.630 118.700 -0.001 0.000 2.383 11 N HA 0.058 4.798 4.740 -0.000 0.000 0.192 11 N C 1.344 176.854 175.510 -0.001 0.000 1.141 11 N CA 1.235 54.284 53.050 -0.001 0.000 0.851 11 N CB 0.508 38.994 38.487 -0.001 0.000 0.976 11 N HN 0.681 nan 8.380 nan 0.000 0.465 12 G N 0.452 109.251 108.800 -0.001 0.000 2.595 12 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.297 12 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.297 12 G C 0.055 174.955 174.900 -0.000 0.000 1.181 12 G CA 0.756 45.856 45.100 -0.000 0.000 0.963 12 G HN 0.718 nan 8.290 nan 0.000 0.541 13 R N -1.827 118.673 120.500 -0.000 0.000 3.304 13 R HA 0.422 4.762 4.340 -0.000 0.000 0.262 13 R C 0.525 176.825 176.300 0.000 0.000 0.972 13 R CA 0.456 56.555 56.100 -0.000 0.000 0.829 13 R CB -0.730 29.569 30.300 -0.000 0.000 1.583 13 R HN 0.376 nan 8.270 nan 0.000 0.422 14 D N -0.058 120.342 120.400 0.000 0.000 2.113 14 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 14 D C 0.096 176.397 176.300 0.002 0.000 0.979 14 D CA 1.961 55.962 54.000 0.001 0.000 0.862 14 D CB -0.229 40.571 40.800 0.001 0.000 1.013 14 D HN 0.444 nan 8.370 nan 0.000 0.455 15 S N -0.326 115.375 115.700 0.002 0.000 2.981 15 S HA -0.243 4.227 4.470 -0.000 0.000 0.274 15 S C 0.651 175.254 174.600 0.004 0.000 1.297 15 S CA 1.301 59.502 58.200 0.003 0.000 1.266 15 S CB -0.568 62.635 63.200 0.004 0.000 1.542 15 S HN 0.338 nan 8.310 nan 0.000 0.674 16 E N -1.141 119.061 120.200 0.003 0.000 3.871 16 E HA -0.378 3.972 4.350 -0.000 0.000 0.251 16 E C 0.609 177.213 176.600 0.006 0.000 1.260 16 E CA 2.646 59.048 56.400 0.004 0.000 2.039 16 E CB -1.782 27.920 29.700 0.004 0.000 1.794 16 E HN 2.147 nan 8.360 nan 0.000 0.307 17 A N 1.324 124.149 122.820 0.009 0.000 5.100 17 A HA 0.107 4.427 4.320 -0.000 0.000 0.533 17 A C 0.130 177.721 177.584 0.013 0.000 1.142 17 A CA 2.936 54.981 52.037 0.013 0.000 0.463 17 A CB -0.847 18.160 19.000 0.012 0.000 3.021 17 A HN 1.849 nan 8.150 nan 0.000 0.487 18 K N -1.503 118.908 120.400 0.019 0.000 9.000 18 K HA 0.043 4.363 4.320 -0.000 0.000 0.961 18 K C -0.157 176.461 176.600 0.031 0.000 2.175 18 K CA 1.357 57.658 56.287 0.023 0.000 1.406 18 K CB -0.732 31.776 32.500 0.014 0.000 2.217 18 K HN 2.092 nan 8.250 nan 0.000 0.374 19 R N 2.983 123.515 120.500 0.054 0.000 2.679 19 R HA 0.381 4.721 4.340 -0.000 0.000 0.268 19 R C -0.057 176.262 176.300 0.032 0.000 1.044 19 R CA 0.253 56.397 56.100 0.073 0.000 1.105 19 R CB 0.131 30.536 30.300 0.175 0.000 0.989 19 R HN 0.423 nan 8.270 nan 0.000 0.447 20 L N 1.282 122.506 121.223 0.002 0.000 3.347 20 L HA 0.386 4.726 4.340 -0.000 0.000 0.306 20 L C 0.542 177.326 176.870 -0.144 0.000 1.301 20 L CA 0.031 54.832 54.840 -0.066 0.000 0.985 20 L CB 1.422 43.437 42.059 -0.074 0.000 1.400 20 L HN 1.014 nan 8.230 nan 0.000 0.601 21 G N 0.084 108.856 108.800 -0.047 0.000 5.077 21 G HA2 0.360 4.320 3.960 -0.000 0.000 0.230 21 G HA3 0.360 4.320 3.960 -0.000 0.000 0.230 21 G C -0.060 174.950 174.900 0.184 0.000 0.924 21 G CA -0.238 44.832 45.100 -0.050 0.000 0.770 21 G HN 0.027 nan 8.290 nan 0.000 0.512 22 V N 0.531 120.529 119.914 0.139 0.000 2.536 22 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 22 V C 0.834 177.008 176.094 0.133 0.000 0.979 22 V CA -0.279 62.097 62.300 0.125 0.000 1.161 22 V CB -0.898 30.925 31.823 0.001 0.000 0.915 22 V HN 1.243 nan 8.190 nan 0.000 0.467 23 K N 2.958 123.478 120.400 0.200 0.000 1.662 23 K HA -0.269 4.051 4.320 -0.000 0.000 0.637 23 K C 0.000 176.752 176.600 0.253 0.000 1.779 23 K CA 1.202 57.619 56.287 0.217 0.000 1.097 23 K CB -0.686 31.842 32.500 0.047 0.000 1.876 23 K HN 0.780 nan 8.250 nan 0.000 0.629 24 R N 0.002 120.618 120.500 0.193 0.000 2.705 24 R HA 0.248 4.588 4.340 -0.000 0.000 0.264 24 R C 0.158 176.620 176.300 0.270 0.000 0.988 24 R CA 1.394 57.604 56.100 0.183 0.000 1.103 24 R CB -0.381 29.986 30.300 0.112 0.000 0.950 24 R HN 0.582 nan 8.270 nan 0.000 0.427 25 F N -2.203 117.774 119.950 0.045 0.000 2.843 25 F HA 0.218 4.745 4.527 0.000 0.000 0.323 25 F C -0.202 175.610 175.800 0.021 0.000 1.142 25 F CA -0.471 57.549 58.000 0.034 0.000 0.925 25 F CB 0.683 39.709 39.000 0.042 0.000 1.277 25 F HN 0.509 nan 8.300 nan 0.000 0.446 26 G N 2.684 110.667 108.800 -1.363 0.000 2.990 26 G HA2 0.366 4.326 3.960 -0.000 0.000 0.256 26 G HA3 0.366 4.326 3.960 -0.000 0.000 0.256 26 G C 0.568 174.884 174.900 -0.973 0.000 0.798 26 G CA 0.061 44.529 45.100 -1.053 0.000 2.012 26 G HN 1.140 nan 8.290 nan 0.000 0.598 27 G N 0.412 109.034 108.800 -0.297 0.000 2.202 27 G HA2 0.284 4.244 3.960 -0.000 0.000 0.251 27 G HA3 0.284 4.244 3.960 -0.000 0.000 0.251 27 G C 0.265 175.192 174.900 0.044 0.000 1.219 27 G CA -0.136 45.061 45.100 0.162 0.000 0.943 27 G HN 0.514 nan 8.290 nan 0.000 0.465 28 E N 1.313 121.589 120.200 0.125 0.000 2.620 28 E HA 0.285 4.635 4.350 -0.000 0.000 0.255 28 E C 1.931 178.546 176.600 0.025 0.000 1.346 28 E CA -0.031 56.403 56.400 0.057 0.000 1.013 28 E CB 0.552 30.308 29.700 0.092 0.000 1.131 28 E HN 0.295 nan 8.360 nan 0.000 0.608 29 S N -1.014 114.697 115.700 0.018 0.000 2.407 29 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 29 S C 0.418 175.006 174.600 -0.019 0.000 1.036 29 S CA 1.180 59.383 58.200 0.005 0.000 1.013 29 S CB -0.151 63.065 63.200 0.028 0.000 0.820 29 S HN 0.382 nan 8.310 nan 0.000 0.476 30 V N 1.414 121.334 119.914 0.010 0.000 2.671 30 V HA 0.423 4.543 4.120 -0.000 0.000 0.292 30 V C -1.865 174.253 176.094 0.040 0.000 1.115 30 V CA -0.848 61.440 62.300 -0.020 0.000 0.918 30 V CB 1.099 33.018 31.823 0.161 0.000 1.036 30 V HN 0.232 nan 8.190 nan 0.000 0.445 31 L N 6.324 127.548 121.223 0.003 0.000 2.272 31 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 31 L C 1.411 178.299 176.870 0.030 0.000 1.032 31 L CA -0.132 54.730 54.840 0.036 0.000 0.810 31 L CB 1.781 43.865 42.059 0.043 0.000 1.205 31 L HN 0.757 nan 8.230 nan 0.000 0.422 32 A N 2.651 125.508 122.820 0.061 0.000 2.263 32 A HA 0.093 4.413 4.320 -0.000 0.000 0.205 32 A C 1.377 178.978 177.584 0.028 0.000 1.226 32 A CA 0.343 52.425 52.037 0.075 0.000 0.810 32 A CB -0.917 18.125 19.000 0.070 0.000 0.784 32 A HN 0.888 nan 8.150 nan 0.000 0.486 33 G N -0.185 108.610 108.800 -0.008 0.000 2.326 33 G HA2 0.334 4.294 3.960 -0.000 0.000 0.286 33 G HA3 0.334 4.294 3.960 -0.000 0.000 0.286 33 G C 0.374 175.262 174.900 -0.020 0.000 0.927 33 G CA 0.934 46.015 45.100 -0.032 0.000 1.553 33 G HN 1.243 nan 8.290 nan 0.000 0.415 34 S N 1.251 116.956 115.700 0.009 0.000 4.185 34 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 34 S C 1.270 175.890 174.600 0.034 0.000 0.942 34 S CA 0.060 58.275 58.200 0.025 0.000 0.867 34 S CB -1.783 61.408 63.200 -0.014 0.000 0.608 34 S HN 0.562 nan 8.310 nan 0.000 0.716 35 I N 1.765 122.354 120.570 0.033 0.000 2.062 35 I HA 0.073 4.243 4.170 -0.000 0.000 0.216 35 I C 1.403 177.544 176.117 0.041 0.000 1.036 35 I CA 0.788 62.109 61.300 0.036 0.000 1.339 35 I CB -0.433 37.582 38.000 0.025 0.000 1.093 35 I HN 0.632 nan 8.210 nan 0.000 0.389 36 I N 1.884 122.474 120.570 0.032 0.000 6.340 36 I HA -0.176 3.994 4.170 -0.000 0.000 0.126 36 I C 0.160 176.307 176.117 0.050 0.000 1.427 36 I CA -0.325 60.993 61.300 0.030 0.000 2.506 36 I CB -1.289 36.723 38.000 0.019 0.000 2.696 36 I HN 0.206 nan 8.210 nan 0.000 0.291 37 V N 3.424 123.371 119.914 0.054 0.000 3.625 37 V HA 0.250 4.370 4.120 -0.000 0.000 0.302 37 V C 1.652 177.795 176.094 0.083 0.000 1.112 37 V CA 0.458 62.816 62.300 0.096 0.000 1.173 37 V CB 0.651 32.513 31.823 0.064 0.000 1.096 37 V HN 0.973 nan 8.190 nan 0.000 0.486 38 R N -1.950 118.632 120.500 0.137 0.000 3.872 38 R HA -0.209 4.131 4.340 -0.000 0.000 0.377 38 R C 1.157 177.340 176.300 -0.195 0.000 0.628 38 R CA 1.704 57.793 56.100 -0.019 0.000 1.612 38 R CB -1.627 28.659 30.300 -0.023 0.000 2.008 38 R HN 0.871 nan 8.270 nan 0.000 0.414 39 Q N 1.998 121.729 119.800 -0.114 0.000 2.684 39 Q HA -0.016 4.324 4.340 -0.000 0.000 0.233 39 Q C 0.426 176.240 176.000 -0.309 0.000 1.352 39 Q CA 0.766 56.472 55.803 -0.162 0.000 0.872 39 Q CB 0.081 28.788 28.738 -0.052 0.000 1.674 39 Q HN 0.398 nan 8.270 nan 0.000 0.558 40 R N 1.190 121.390 120.500 -0.500 0.000 2.334 40 R HA 0.140 4.480 4.340 -0.000 0.000 0.216 40 R C 0.793 176.685 176.300 -0.680 0.000 0.905 40 R CA 0.778 56.541 56.100 -0.561 0.000 1.064 40 R CB 0.523 30.475 30.300 -0.580 0.000 1.046 40 R HN 0.583 nan 8.270 nan 0.000 0.508 41 G N -1.813 106.577 108.800 -0.684 0.000 4.211 41 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.192 41 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.192 41 G C 0.611 175.235 174.900 -0.461 0.000 0.951 41 G CA -0.236 44.281 45.100 -0.971 0.000 0.804 41 G HN 0.194 nan 8.290 nan 0.000 0.489 42 T N 0.863 115.246 114.554 -0.284 0.000 3.072 42 T HA 0.178 4.528 4.350 -0.000 0.000 0.266 42 T C 0.513 175.165 174.700 -0.079 0.000 1.127 42 T CA 0.934 62.951 62.100 -0.139 0.000 1.107 42 T CB 0.063 68.875 68.868 -0.092 0.000 0.910 42 T HN 0.018 nan 8.240 nan 0.000 0.513 43 K N 0.700 121.033 120.400 -0.112 0.000 2.767 43 K HA 0.291 4.611 4.320 -0.000 0.000 0.286 43 K C -1.084 175.534 176.600 0.030 0.000 1.177 43 K CA -0.544 55.741 56.287 -0.003 0.000 1.078 43 K CB 0.314 32.840 32.500 0.043 0.000 1.358 43 K HN 0.017 nan 8.250 nan 0.000 0.531 44 F N 2.419 122.387 119.950 0.029 0.000 2.313 44 F HA 0.145 4.672 4.527 -0.000 0.000 0.288 44 F C 1.632 177.588 175.800 0.260 0.000 1.274 44 F CA 0.473 58.532 58.000 0.098 0.000 1.241 44 F CB 0.439 39.357 39.000 -0.136 0.000 1.409 44 F HN 0.402 nan 8.300 nan 0.000 0.511 45 H N -0.411 119.065 119.070 0.677 0.000 2.768 45 H HA 0.846 5.402 4.556 -0.000 0.000 0.371 45 H C -0.721 174.714 175.328 0.178 0.000 1.151 45 H CA -0.790 55.463 56.048 0.340 0.000 1.165 45 H CB 1.019 30.938 29.762 0.261 0.000 1.722 45 H HN 0.719 nan 8.280 nan 0.000 0.543 46 A N 1.056 123.914 122.820 0.064 0.000 4.887 46 A HA 0.596 4.916 4.320 -0.000 0.000 0.228 46 A C 0.490 178.011 177.584 -0.105 0.000 0.933 46 A CA 0.292 52.218 52.037 -0.185 0.000 0.598 46 A CB -0.242 18.358 19.000 -0.665 0.000 1.909 46 A HN 1.751 nan 8.150 nan 0.000 0.946 47 G N -0.868 107.839 108.800 -0.156 0.000 2.622 47 G HA2 0.255 4.215 3.960 -0.000 0.000 0.272 47 G HA3 0.255 4.215 3.960 -0.000 0.000 0.272 47 G C 0.905 175.768 174.900 -0.062 0.000 1.308 47 G CA 1.145 46.191 45.100 -0.091 0.000 0.919 47 G HN 2.424 nan 8.290 nan 0.000 0.565 48 A N 0.849 123.640 122.820 -0.048 0.000 2.648 48 A HA 0.487 4.807 4.320 -0.000 0.000 0.269 48 A C 0.999 178.551 177.584 -0.053 0.000 1.392 48 A CA 0.983 52.995 52.037 -0.042 0.000 1.019 48 A CB -0.872 18.107 19.000 -0.035 0.000 1.009 48 A HN 1.736 nan 8.150 nan 0.000 0.565 49 N N -0.780 117.886 118.700 -0.057 0.000 2.542 49 N HA 0.016 4.756 4.740 -0.000 0.000 0.253 49 N C -0.393 175.082 175.510 -0.059 0.000 1.461 49 N CA 0.319 53.308 53.050 -0.101 0.000 1.115 49 N CB -1.278 37.132 38.487 -0.129 0.000 1.439 49 N HN 0.283 nan 8.380 nan 0.000 0.533 50 V N -1.794 118.132 119.914 0.020 0.000 3.061 50 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 50 V C 0.909 177.099 176.094 0.160 0.000 1.118 50 V CA 1.062 63.436 62.300 0.124 0.000 1.231 50 V CB 0.789 32.703 31.823 0.150 0.000 0.956 50 V HN 0.386 nan 8.190 nan 0.000 0.499 51 G N 0.719 109.638 108.800 0.199 0.000 3.226 51 G HA2 0.305 4.265 3.960 -0.000 0.000 0.175 51 G HA3 0.305 4.265 3.960 -0.000 0.000 0.175 51 G C 0.446 175.389 174.900 0.073 0.000 1.509 51 G CA 0.469 45.783 45.100 0.357 0.000 1.046 51 G HN 1.982 nan 8.290 nan 0.000 0.768 52 C N 2.000 121.310 119.300 0.017 0.000 3.690 52 C HA -0.058 4.402 4.460 -0.000 0.000 0.295 52 C C 1.979 176.905 174.990 -0.107 0.000 1.283 52 C CA 0.321 59.280 59.018 -0.098 0.000 2.212 52 C CB -1.970 25.522 27.740 -0.414 0.000 1.407 52 C HN 1.519 nan 8.230 nan 0.000 0.595 53 G N 2.040 110.777 108.800 -0.105 0.000 2.950 53 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.190 53 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.190 53 G C 1.184 175.975 174.900 -0.182 0.000 1.458 53 G CA 1.461 46.453 45.100 -0.179 0.000 0.800 53 G HN 0.800 nan 8.290 nan 0.000 0.685 54 R N -0.096 120.280 120.500 -0.207 0.000 2.006 54 R HA 0.115 4.455 4.340 -0.000 0.000 0.181 54 R C 1.736 177.758 176.300 -0.464 0.000 1.617 54 R CA 0.399 56.344 56.100 -0.258 0.000 1.276 54 R CB -0.271 29.921 30.300 -0.180 0.000 1.107 54 R HN 0.517 nan 8.270 nan 0.000 0.474 55 D N 2.217 122.420 120.400 -0.329 0.000 2.490 55 D HA -0.117 4.523 4.640 -0.000 0.000 0.255 55 D C -0.439 175.728 176.300 -0.223 0.000 1.248 55 D CA 0.402 54.210 54.000 -0.319 0.000 0.887 55 D CB -0.454 40.282 40.800 -0.107 0.000 0.978 55 D HN 0.444 nan 8.370 nan 0.000 0.491 56 H N -1.988 117.064 119.070 -0.030 0.000 3.047 56 H HA -0.151 4.405 4.556 -0.000 0.000 0.263 56 H C -0.284 175.038 175.328 -0.010 0.000 1.168 56 H CA 1.155 57.187 56.048 -0.026 0.000 1.152 56 H CB -2.737 27.007 29.762 -0.029 0.000 1.278 56 H HN 0.222 nan 8.280 nan 0.000 0.339 57 T N 3.941 118.520 114.554 0.041 0.000 2.891 57 T HA 0.074 4.424 4.350 -0.000 0.000 0.258 57 T C 1.177 175.928 174.700 0.086 0.000 0.942 57 T CA -0.337 61.793 62.100 0.050 0.000 1.200 57 T CB -0.033 68.847 68.868 0.020 0.000 0.922 57 T HN 0.145 nan 8.240 nan 0.000 0.585 58 L N 4.414 125.694 121.223 0.095 0.000 2.578 58 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 58 L C -0.055 176.909 176.870 0.156 0.000 1.227 58 L CA 0.826 55.735 54.840 0.114 0.000 0.900 58 L CB -0.357 41.746 42.059 0.074 0.000 1.144 58 L HN 0.604 nan 8.230 nan 0.000 0.496 59 F N 4.161 124.108 119.950 -0.005 0.000 2.539 59 F HA 0.608 5.135 4.527 -0.000 0.000 0.318 59 F C -0.133 175.669 175.800 0.003 0.000 1.135 59 F CA -1.000 56.996 58.000 -0.007 0.000 0.915 59 F CB 1.414 40.403 39.000 -0.018 0.000 1.176 59 F HN 0.506 nan 8.300 nan 0.000 0.440 60 A N 6.817 129.215 122.820 -0.704 0.000 2.343 60 A HA 0.267 4.587 4.320 -0.000 0.000 0.305 60 A C 1.153 178.167 177.584 -0.951 0.000 1.308 60 A CA -0.384 51.289 52.037 -0.607 0.000 0.949 60 A CB 0.253 19.075 19.000 -0.297 0.000 1.148 60 A HN 1.073 nan 8.150 nan 0.000 0.545 61 K N 2.257 122.241 120.400 -0.694 0.000 2.002 61 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 61 K C 1.081 177.550 176.600 -0.218 0.000 1.048 61 K CA 1.678 57.715 56.287 -0.417 0.000 0.930 61 K CB -0.053 32.397 32.500 -0.083 0.000 0.714 61 K HN 0.830 nan 8.250 nan 0.000 0.438 62 A N 0.941 123.665 122.820 -0.159 0.000 2.420 62 A HA 0.304 4.624 4.320 -0.000 0.000 0.291 62 A C -0.907 176.621 177.584 -0.094 0.000 1.228 62 A CA -0.489 51.493 52.037 -0.091 0.000 0.933 62 A CB 0.494 19.461 19.000 -0.055 0.000 1.428 62 A HN 0.452 nan 8.150 nan 0.000 0.493 63 D N -2.362 118.005 120.400 -0.055 0.000 2.450 63 D HA 0.712 5.352 4.640 -0.000 0.000 0.238 63 D C 0.178 176.458 176.300 -0.034 0.000 1.020 63 D CA 0.174 54.148 54.000 -0.042 0.000 1.010 63 D CB 1.249 42.030 40.800 -0.031 0.000 1.342 63 D HN 1.589 nan 8.370 nan 0.000 0.530 64 G N -0.327 108.454 108.800 -0.031 0.000 2.250 64 G HA2 0.181 4.141 3.960 -0.000 0.000 0.252 64 G HA3 0.181 4.141 3.960 -0.000 0.000 0.252 64 G C -1.434 173.458 174.900 -0.013 0.000 1.325 64 G CA -0.796 44.285 45.100 -0.030 0.000 1.091 64 G HN 0.647 nan 8.290 nan 0.000 0.476 65 K N -0.751 119.653 120.400 0.007 0.000 2.185 65 K HA 0.720 5.040 4.320 -0.000 0.000 0.240 65 K C -0.107 176.542 176.600 0.081 0.000 0.983 65 K CA -0.640 55.679 56.287 0.055 0.000 0.873 65 K CB 2.110 34.636 32.500 0.043 0.000 1.118 65 K HN 0.467 nan 8.250 nan 0.000 0.441 66 V N 2.980 122.976 119.914 0.137 0.000 2.408 66 V HA 0.091 4.211 4.120 -0.000 0.000 0.267 66 V C 1.297 177.485 176.094 0.157 0.000 1.047 66 V CA -0.118 62.259 62.300 0.128 0.000 0.937 66 V CB 0.992 32.920 31.823 0.175 0.000 0.999 66 V HN 0.682 nan 8.190 nan 0.000 0.472 67 K N 3.734 124.199 120.400 0.108 0.000 2.155 67 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 67 K C 0.688 177.428 176.600 0.233 0.000 1.052 67 K CA 0.567 56.931 56.287 0.128 0.000 0.948 67 K CB -0.050 32.495 32.500 0.075 0.000 0.728 67 K HN 0.527 nan 8.250 nan 0.000 0.448 68 F N 1.830 121.819 119.950 0.065 0.000 3.048 68 F HA -0.261 4.266 4.527 -0.000 0.000 0.269 68 F C 0.034 175.883 175.800 0.082 0.000 0.960 68 F CA 0.811 58.855 58.000 0.074 0.000 0.909 68 F CB -1.324 37.710 39.000 0.057 0.000 0.837 68 F HN 0.221 nan 8.300 nan 0.000 0.768 69 E N -0.039 120.312 120.200 0.252 0.000 2.415 69 E HA 0.241 4.591 4.350 -0.000 0.000 0.262 69 E C 0.687 177.436 176.600 0.248 0.000 1.038 69 E CA 0.434 56.963 56.400 0.214 0.000 0.921 69 E CB 1.171 30.968 29.700 0.162 0.000 0.950 69 E HN 0.222 nan 8.360 nan 0.000 0.438 70 V N 4.102 124.128 119.914 0.187 0.000 3.477 70 V HA 0.121 4.241 4.120 -0.000 0.000 0.297 70 V C 0.770 176.926 176.094 0.103 0.000 1.433 70 V CA 0.200 62.586 62.300 0.143 0.000 1.052 70 V CB -0.073 31.812 31.823 0.103 0.000 0.895 70 V HN 0.598 nan 8.190 nan 0.000 0.438 71 K N 0.911 121.393 120.400 0.137 0.000 2.822 71 K HA 0.492 4.812 4.320 -0.000 0.000 0.237 71 K C 0.816 177.509 176.600 0.155 0.000 1.128 71 K CA 0.614 56.970 56.287 0.116 0.000 1.317 71 K CB -0.478 32.085 32.500 0.104 0.000 1.759 71 K HN 0.593 nan 8.250 nan 0.000 0.520 72 G N 0.867 109.790 108.800 0.206 0.000 2.746 72 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 72 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 72 G C -2.851 172.119 174.900 0.117 0.000 1.350 72 G CA -1.081 44.192 45.100 0.288 0.000 0.837 72 G HN 0.232 nan 8.290 nan 0.000 0.564 73 P HA 0.336 nan 4.420 nan 0.000 0.271 73 P C 0.299 177.602 177.300 0.005 0.000 1.218 73 P CA 0.156 63.279 63.100 0.038 0.000 0.780 73 P CB 0.568 32.287 31.700 0.032 0.000 0.901 74 K N 2.576 122.977 120.400 0.002 0.000 4.075 74 K HA -0.416 3.904 4.320 -0.000 0.000 0.278 74 K C 0.672 177.260 176.600 -0.020 0.000 0.862 74 K CA 0.645 56.928 56.287 -0.007 0.000 0.762 74 K CB -1.169 31.327 32.500 -0.007 0.000 1.660 74 K HN 0.661 nan 8.250 nan 0.000 0.437 75 N N 0.106 118.796 118.700 -0.016 0.000 2.213 75 N HA -0.323 4.417 4.740 -0.000 0.000 0.179 75 N C -0.176 175.291 175.510 -0.071 0.000 0.626 75 N CA 2.386 55.419 53.050 -0.027 0.000 1.436 75 N CB -0.516 37.958 38.487 -0.022 0.000 1.439 75 N HN 0.777 nan 8.380 nan 0.000 0.407 76 R N -0.088 120.355 120.500 -0.095 0.000 3.672 76 R HA -0.179 4.161 4.340 -0.000 0.000 0.560 76 R C 0.594 176.748 176.300 -0.243 0.000 0.241 76 R CA 2.053 58.033 56.100 -0.199 0.000 1.736 76 R CB -0.864 29.186 30.300 -0.417 0.000 0.986 76 R HN 0.731 nan 8.270 nan 0.000 0.574 77 K N -1.205 118.968 120.400 -0.378 0.000 3.332 77 K HA 0.605 4.925 4.320 -0.000 0.000 0.254 77 K C -0.674 175.826 176.600 -0.167 0.000 1.304 77 K CA 0.478 56.657 56.287 -0.180 0.000 1.215 77 K CB 0.288 32.783 32.500 -0.009 0.000 2.064 77 K HN 0.319 nan 8.250 nan 0.000 0.423 78 F N -0.429 119.632 119.950 0.186 0.000 2.183 78 F HA -0.091 4.436 4.527 -0.000 0.000 0.318 78 F C -0.905 174.920 175.800 0.041 0.000 1.293 78 F CA -0.597 57.467 58.000 0.105 0.000 0.912 78 F CB -0.735 38.279 39.000 0.024 0.000 4.134 78 F HN 0.043 nan 8.300 nan 0.000 0.138 79 I N 2.045 122.722 120.570 0.178 0.000 2.534 79 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 79 I C -0.409 175.673 176.117 -0.060 0.000 1.077 79 I CA -0.315 60.920 61.300 -0.109 0.000 1.051 79 I CB 2.151 39.924 38.000 -0.378 0.000 1.234 79 I HN 0.553 nan 8.210 nan 0.000 0.425 80 S N 5.687 121.352 115.700 -0.058 0.000 2.806 80 S HA 0.860 5.330 4.470 -0.000 0.000 0.315 80 S C -0.653 173.928 174.600 -0.030 0.000 1.127 80 S CA -0.690 57.492 58.200 -0.031 0.000 0.918 80 S CB 2.508 65.706 63.200 -0.003 0.000 1.240 80 S HN 0.540 nan 8.310 nan 0.000 0.552 81 I N -1.789 118.768 120.570 -0.022 0.000 3.095 81 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 81 I C -1.389 174.725 176.117 -0.005 0.000 1.196 81 I CA -0.516 60.781 61.300 -0.006 0.000 0.985 81 I CB 2.144 40.132 38.000 -0.021 0.000 1.250 81 I HN 0.548 nan 8.210 nan 0.000 0.446 82 E N 3.185 123.387 120.200 0.003 0.000 2.432 82 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 82 E C -1.035 175.562 176.600 -0.005 0.000 0.937 82 E CA -0.743 55.656 56.400 -0.001 0.000 0.812 82 E CB 1.874 31.579 29.700 0.008 0.000 1.377 82 E HN 1.078 nan 8.360 nan 0.000 0.399 83 A N 4.430 127.242 122.820 -0.013 0.000 2.522 83 A HA 0.085 4.405 4.320 -0.000 0.000 0.285 83 A C 0.198 177.772 177.584 -0.016 0.000 1.222 83 A CA 0.906 52.932 52.037 -0.018 0.000 0.931 83 A CB -0.618 18.370 19.000 -0.019 0.000 1.003 83 A HN 0.751 nan 8.150 nan 0.000 0.560 84 E N 0.000 120.189 120.200 -0.019 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 84 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440