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 2x69_1_C DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYV SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.566 177.584 -0.031 0.000 1.274 4 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 4 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 5 A N 0.418 123.224 122.820 -0.023 0.000 2.290 5 A HA 0.474 4.794 4.320 0.000 0.000 0.274 5 A C -1.179 176.396 177.584 -0.014 0.000 0.892 5 A CA -0.270 51.754 52.037 -0.021 0.000 0.688 5 A CB -0.115 18.868 19.000 -0.027 0.000 0.951 5 A HN 0.867 nan 8.150 nan 0.000 0.344 6 D N 2.737 123.131 120.400 -0.010 0.000 2.911 6 D HA 0.093 4.734 4.640 0.000 0.000 0.233 6 D C 0.519 176.816 176.300 -0.004 0.000 1.134 6 D CA 0.962 54.958 54.000 -0.007 0.000 1.011 6 D CB -0.239 40.559 40.800 -0.003 0.000 1.174 6 D HN 0.554 nan 8.370 nan 0.000 0.440 7 T N 1.972 116.521 114.554 -0.009 0.000 2.946 7 T HA 0.077 4.427 4.350 0.000 0.000 0.312 7 T C -1.782 172.919 174.700 0.002 0.000 1.066 7 T CA -0.766 61.330 62.100 -0.006 0.000 1.138 7 T CB 0.567 69.424 68.868 -0.018 0.000 1.014 7 T HN 0.113 nan 8.240 nan 0.000 0.544 8 P HA 0.223 nan 4.420 nan 0.000 0.269 8 P C -0.240 177.076 177.300 0.026 0.000 1.215 8 P CA -0.392 62.722 63.100 0.024 0.000 0.780 8 P CB 0.380 32.099 31.700 0.032 0.000 0.898 9 T N -0.859 113.716 114.554 0.036 0.000 2.824 9 T HA 0.672 5.022 4.350 0.000 0.000 0.280 9 T C -0.187 174.555 174.700 0.069 0.000 0.995 9 T CA -0.905 61.220 62.100 0.041 0.000 1.009 9 T CB 0.797 69.679 68.868 0.024 0.000 0.955 9 T HN 0.392 nan 8.240 nan 0.000 0.452 10 A N 2.814 125.699 122.820 0.108 0.000 2.454 10 A HA 0.567 4.888 4.320 0.000 0.000 0.260 10 A C 0.365 177.977 177.584 0.047 0.000 1.106 10 A CA -0.617 51.490 52.037 0.116 0.000 0.780 10 A CB -0.681 18.451 19.000 0.220 0.000 1.044 10 A HN 1.044 nan 8.150 nan 0.000 0.498 11 c N 1.043 119.632 118.600 -0.017 0.000 2.889 11 c HA 0.658 5.229 4.570 0.000 0.000 0.307 11 c C -0.062 173.829 174.090 -0.332 0.000 1.251 11 c CA -0.641 55.566 56.329 -0.203 0.000 1.593 11 c CB 1.250 43.600 42.510 -0.266 0.000 2.104 11 c HN 0.873 nan 8.230 nan 0.000 0.476 12 c N 1.529 119.798 118.600 -0.551 0.000 2.345 12 c HA 0.571 5.141 4.570 0.000 0.000 0.323 12 c C 0.403 173.998 174.090 -0.825 0.000 1.276 12 c CA -0.270 55.760 56.329 -0.498 0.000 1.543 12 c CB -0.327 41.992 42.510 -0.318 0.000 2.211 12 c HN 0.940 nan 8.230 nan 0.000 0.493 13 F N 1.301 121.106 119.950 -0.242 0.000 2.740 13 F HA 0.194 4.721 4.527 0.000 0.000 0.304 13 F C 1.437 177.044 175.800 -0.321 0.000 1.098 13 F CA 0.157 58.014 58.000 -0.238 0.000 1.258 13 F CB 0.150 39.072 39.000 -0.130 0.000 1.061 13 F HN 0.590 nan 8.300 nan 0.000 0.598 14 S N -1.183 114.390 115.700 -0.211 0.000 2.599 14 S HA 0.715 5.185 4.470 0.000 0.000 0.287 14 S C -1.407 172.984 174.600 -0.348 0.000 1.105 14 S CA -0.488 57.559 58.200 -0.255 0.000 0.899 14 S CB 1.695 64.867 63.200 -0.047 0.000 1.100 14 S HN 0.026 nan 8.310 nan 0.000 0.482 15 Y N 0.043 120.366 120.300 0.038 0.000 2.485 15 Y HA 0.573 5.124 4.550 0.000 0.000 0.345 15 Y C 0.942 176.888 175.900 0.077 0.000 0.998 15 Y CA -0.943 57.181 58.100 0.039 0.000 1.059 15 Y CB 1.538 40.010 38.460 0.021 0.000 1.234 15 Y HN 0.780 nan 8.280 nan 0.000 0.461 16 T N 0.486 115.212 114.554 0.287 0.000 2.934 16 T HA -0.027 4.323 4.350 0.000 0.000 0.306 16 T C 1.256 176.092 174.700 0.226 0.000 1.042 16 T CA 0.506 62.745 62.100 0.231 0.000 1.145 16 T CB 0.415 69.437 68.868 0.256 0.000 0.982 16 T HN 0.844 nan 8.240 nan 0.000 0.544 17 S N 2.794 118.583 115.700 0.148 0.000 2.406 17 S HA 0.047 4.518 4.470 0.000 0.000 0.228 17 S C 0.800 175.443 174.600 0.072 0.000 1.020 17 S CA 0.729 58.995 58.200 0.110 0.000 0.965 17 S CB -0.047 63.192 63.200 0.066 0.000 0.798 17 S HN 0.814 nan 8.310 nan 0.000 0.488 18 R N 1.392 121.909 120.500 0.027 0.000 2.621 18 R HA 0.463 4.803 4.340 0.000 0.000 0.292 18 R C -0.791 175.325 176.300 -0.306 0.000 0.969 18 R CA -0.763 55.270 56.100 -0.113 0.000 0.887 18 R CB 0.618 30.871 30.300 -0.078 0.000 1.180 18 R HN 0.072 nan 8.270 nan 0.000 0.450 19 Q N 3.756 123.144 119.800 -0.686 0.000 2.337 19 Q HA 0.174 4.515 4.340 0.000 0.000 0.270 19 Q C -0.711 174.803 176.000 -0.810 0.000 1.002 19 Q CA -0.159 54.778 55.803 -1.444 0.000 0.888 19 Q CB 0.644 28.483 28.738 -1.498 0.000 1.222 19 Q HN 0.714 nan 8.270 nan 0.000 0.400 20 I N 6.096 126.201 120.570 -0.776 0.000 2.428 20 I HA 0.230 4.400 4.170 0.000 0.000 0.289 20 I C -1.941 174.082 176.117 -0.157 0.000 1.019 20 I CA -2.564 58.611 61.300 -0.208 0.000 1.351 20 I CB 1.014 39.044 38.000 0.050 0.000 1.412 20 I HN 0.592 nan 8.210 nan 0.000 0.513 21 P HA -0.123 nan 4.420 nan 0.000 0.255 21 P C 0.378 177.433 177.300 -0.408 0.000 1.161 21 P CA 0.422 63.182 63.100 -0.567 0.000 0.768 21 P CB 0.361 31.151 31.700 -1.517 0.000 0.746 22 Q N 4.930 124.584 119.800 -0.244 0.000 2.308 22 Q HA -0.241 4.100 4.340 0.000 0.000 0.209 22 Q C 1.264 177.101 176.000 -0.272 0.000 0.985 22 Q CA 1.708 57.306 55.803 -0.341 0.000 0.881 22 Q CB -0.197 28.136 28.738 -0.676 0.000 0.917 22 Q HN 0.440 nan 8.270 nan 0.000 0.443 23 N N -0.703 117.814 118.700 -0.305 0.000 2.398 23 N HA -0.069 4.671 4.740 0.000 0.000 0.188 23 N C 0.636 176.173 175.510 0.044 0.000 1.122 23 N CA 0.304 53.264 53.050 -0.150 0.000 0.866 23 N CB -0.181 38.227 38.487 -0.131 0.000 0.970 23 N HN 0.383 nan 8.380 nan 0.000 0.462 24 F N 0.637 120.585 119.950 -0.003 0.000 2.664 24 F HA 0.257 4.784 4.527 0.000 0.000 0.296 24 F C 0.793 176.617 175.800 0.039 0.000 1.125 24 F CA -0.560 57.452 58.000 0.021 0.000 1.444 24 F CB 0.370 39.388 39.000 0.030 0.000 1.114 24 F HN -0.100 nan 8.300 nan 0.000 0.576 25 I N 1.476 122.154 120.570 0.181 0.000 2.505 25 I HA 0.002 4.172 4.170 0.000 0.000 0.287 25 I C 1.110 177.305 176.117 0.131 0.000 1.104 25 I CA 0.183 61.567 61.300 0.140 0.000 1.387 25 I CB 0.393 38.420 38.000 0.044 0.000 1.404 25 I HN 0.034 nan 8.210 nan 0.000 0.528 26 A N 4.759 127.676 122.820 0.163 0.000 2.115 26 A HA 0.149 4.470 4.320 0.000 0.000 0.211 26 A C 0.634 178.327 177.584 0.180 0.000 1.169 26 A CA 0.618 52.742 52.037 0.145 0.000 0.787 26 A CB 0.255 19.332 19.000 0.129 0.000 0.858 26 A HN 0.722 nan 8.150 nan 0.000 0.474 27 D N -3.719 116.834 120.400 0.255 0.000 2.804 27 D HA 0.385 5.026 4.640 0.000 0.000 0.309 27 D C -1.828 174.755 176.300 0.471 0.000 1.311 27 D CA -0.132 54.063 54.000 0.324 0.000 0.765 27 D CB 0.899 41.840 40.800 0.237 0.000 1.293 27 D HN 0.239 nan 8.370 nan 0.000 0.434 28 Y N -0.381 120.062 120.300 0.239 0.000 2.592 28 Y HA 0.667 5.217 4.550 0.000 0.000 0.334 28 Y C -1.828 174.183 175.900 0.185 0.000 1.136 28 Y CA -1.184 57.013 58.100 0.162 0.000 1.042 28 Y CB 1.041 39.618 38.460 0.194 0.000 1.325 28 Y HN 0.336 nan 8.280 nan 0.000 0.457 29 F N -0.117 119.668 119.950 -0.275 0.000 2.685 29 F HA 0.780 5.307 4.527 0.000 0.000 0.315 29 F C -1.372 174.305 175.800 -0.205 0.000 1.126 29 F CA -1.390 56.342 58.000 -0.446 0.000 0.950 29 F CB 1.829 40.622 39.000 -0.346 0.000 1.360 29 F HN 0.591 nan 8.300 nan 0.000 0.469 30 E N 1.052 121.336 120.200 0.140 0.000 2.216 30 E HA 0.426 4.776 4.350 0.000 0.000 0.279 30 E C -0.730 175.982 176.600 0.187 0.000 0.997 30 E CA -0.669 55.781 56.400 0.084 0.000 0.817 30 E CB 1.426 31.174 29.700 0.081 0.000 1.096 30 E HN 0.777 nan 8.360 nan 0.000 0.393 31 T N 1.259 115.852 114.554 0.064 0.000 2.907 31 T HA 0.166 4.516 4.350 0.000 0.000 0.298 31 T C 0.568 175.297 174.700 0.050 0.000 1.017 31 T CA -0.786 61.365 62.100 0.085 0.000 1.118 31 T CB 1.380 70.237 68.868 -0.019 0.000 0.948 31 T HN 0.404 nan 8.240 nan 0.000 0.531 32 S N 2.034 117.764 115.700 0.049 0.000 2.553 32 S HA -0.045 4.425 4.470 0.000 0.000 0.293 32 S C 1.599 176.198 174.600 -0.003 0.000 1.296 32 S CA -0.042 58.167 58.200 0.014 0.000 1.046 32 S CB -0.130 63.075 63.200 0.007 0.000 0.810 32 S HN 1.077 nan 8.310 nan 0.000 0.505 33 S N 2.986 118.684 115.700 -0.004 0.000 2.555 33 S HA -0.046 4.425 4.470 0.000 0.000 0.230 33 S C 1.469 176.065 174.600 -0.007 0.000 0.978 33 S CA 0.624 58.820 58.200 -0.007 0.000 0.934 33 S CB -0.328 62.869 63.200 -0.004 0.000 0.766 33 S HN 0.835 nan 8.310 nan 0.000 0.533 34 Q N 0.155 119.952 119.800 -0.005 0.000 2.297 34 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 34 Q C 0.317 176.317 176.000 -0.001 0.000 0.962 34 Q CA 0.372 56.176 55.803 0.001 0.000 0.879 34 Q CB -0.291 28.450 28.738 0.006 0.000 0.947 34 Q HN 0.588 nan 8.270 nan 0.000 0.462 35 c N 0.898 119.483 118.600 -0.024 0.000 2.644 35 c HA 0.028 4.598 4.570 0.000 0.000 0.417 35 c C 2.196 176.254 174.090 -0.053 0.000 1.304 35 c CA -0.123 56.169 56.329 -0.063 0.000 2.035 35 c CB 0.794 43.214 42.510 -0.150 0.000 2.673 35 c HN 0.552 nan 8.230 nan 0.000 0.602 36 S N 1.799 117.479 115.700 -0.034 0.000 2.383 36 S HA -0.108 4.362 4.470 0.000 0.000 0.229 36 S C 0.523 175.101 174.600 -0.037 0.000 1.030 36 S CA 1.152 59.355 58.200 0.006 0.000 1.002 36 S CB -0.179 63.082 63.200 0.102 0.000 0.829 36 S HN 0.828 nan 8.310 nan 0.000 0.467 37 K N 1.777 122.102 120.400 -0.125 0.000 2.238 37 K HA 0.582 4.902 4.320 0.000 0.000 0.239 37 K C -3.069 173.500 176.600 -0.052 0.000 0.987 37 K CA -2.381 53.864 56.287 -0.072 0.000 0.857 37 K CB 0.849 33.295 32.500 -0.089 0.000 1.154 37 K HN 0.130 nan 8.250 nan 0.000 0.439 38 P HA 0.436 nan 4.420 nan 0.000 0.285 38 P C -0.610 176.719 177.300 0.049 0.000 1.269 38 P CA -0.416 62.686 63.100 0.003 0.000 0.844 38 P CB 1.572 33.267 31.700 -0.009 0.000 1.094 39 G N -0.451 108.343 108.800 -0.009 0.000 2.632 39 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 39 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 39 G C -1.890 172.930 174.900 -0.133 0.000 1.465 39 G CA -0.450 44.643 45.100 -0.012 0.000 0.824 39 G HN 0.339 nan 8.290 nan 0.000 0.509 40 V N 1.073 120.839 119.914 -0.246 0.000 2.513 40 V HA 0.568 4.688 4.120 0.000 0.000 0.299 40 V C -0.137 175.638 176.094 -0.531 0.000 1.035 40 V CA -0.637 61.416 62.300 -0.410 0.000 0.889 40 V CB 1.668 33.132 31.823 -0.598 0.000 0.988 40 V HN 0.611 nan 8.190 nan 0.000 0.440 41 I N 4.569 124.762 120.570 -0.628 0.000 2.355 41 I HA 0.405 4.575 4.170 0.000 0.000 0.288 41 I C -0.905 174.902 176.117 -0.517 0.000 0.999 41 I CA -0.233 60.701 61.300 -0.610 0.000 1.163 41 I CB 1.179 38.650 38.000 -0.883 0.000 1.316 41 I HN 0.401 nan 8.210 nan 0.000 0.454 42 F N 6.517 126.428 119.950 -0.065 0.000 2.410 42 F HA 0.306 4.833 4.527 0.000 0.000 0.348 42 F C 0.077 175.906 175.800 0.050 0.000 1.106 42 F CA -0.664 57.370 58.000 0.057 0.000 1.163 42 F CB 0.909 39.994 39.000 0.143 0.000 1.129 42 F HN 0.244 nan 8.300 nan 0.000 0.516 43 L N 4.503 125.899 121.223 0.288 0.000 2.257 43 L HA 0.446 4.786 4.340 0.000 0.000 0.290 43 L C 0.423 177.422 176.870 0.216 0.000 1.044 43 L CA -0.180 54.782 54.840 0.203 0.000 0.810 43 L CB 0.561 42.730 42.059 0.184 0.000 1.193 43 L HN 0.765 nan 8.230 nan 0.000 0.425 44 T N 1.102 115.765 114.554 0.182 0.000 2.770 44 T HA 0.261 4.611 4.350 0.000 0.000 0.281 44 T C 1.129 175.903 174.700 0.124 0.000 0.981 44 T CA -0.245 61.956 62.100 0.169 0.000 0.955 44 T CB 0.732 69.683 68.868 0.139 0.000 1.060 44 T HN 0.637 nan 8.240 nan 0.000 0.531 45 K N -0.292 120.176 120.400 0.113 0.000 2.097 45 K HA 0.036 4.356 4.320 0.000 0.000 0.206 45 K C 2.484 179.107 176.600 0.038 0.000 1.049 45 K CA 1.152 57.485 56.287 0.076 0.000 0.933 45 K CB -0.100 32.449 32.500 0.082 0.000 0.717 45 K HN 0.447 nan 8.250 nan 0.000 0.442 46 R N -0.025 120.480 120.500 0.008 0.000 2.323 46 R HA 0.062 4.402 4.340 0.000 0.000 0.198 46 R C -0.026 176.287 176.300 0.022 0.000 0.988 46 R CA 0.698 56.795 56.100 -0.004 0.000 1.041 46 R CB 0.094 30.369 30.300 -0.041 0.000 0.926 46 R HN 0.086 nan 8.270 nan 0.000 0.476 47 S N 0.031 115.760 115.700 0.047 0.000 3.450 47 S HA -0.166 4.304 4.470 0.000 0.000 0.288 47 S C 0.214 174.851 174.600 0.061 0.000 1.256 47 S CA 0.593 58.830 58.200 0.061 0.000 0.910 47 S CB -1.071 62.161 63.200 0.052 0.000 1.090 47 S HN 0.445 nan 8.310 nan 0.000 0.630 48 R N 1.560 122.095 120.500 0.058 0.000 2.694 48 R HA 0.357 4.698 4.340 0.000 0.000 0.268 48 R C 0.345 176.696 176.300 0.084 0.000 1.061 48 R CA 0.655 56.792 56.100 0.062 0.000 1.133 48 R CB 0.350 30.683 30.300 0.055 0.000 1.020 48 R HN 0.432 nan 8.270 nan 0.000 0.475 49 Q N 1.444 121.287 119.800 0.072 0.000 2.333 49 Q HA 0.463 4.804 4.340 0.000 0.000 0.267 49 Q C -1.362 174.677 176.000 0.064 0.000 1.012 49 Q CA -0.891 54.947 55.803 0.058 0.000 0.824 49 Q CB 2.578 31.332 28.738 0.026 0.000 1.290 49 Q HN 0.265 nan 8.270 nan 0.000 0.449 50 V N 1.543 121.510 119.914 0.089 0.000 2.588 50 V HA 0.303 4.423 4.120 0.000 0.000 0.304 50 V C -0.463 175.671 176.094 0.067 0.000 1.042 50 V CA -0.863 61.511 62.300 0.123 0.000 0.877 50 V CB 1.973 33.936 31.823 0.233 0.000 0.996 50 V HN 0.907 nan 8.190 nan 0.000 0.425 51 c N 4.683 123.320 118.600 0.063 0.000 2.482 51 c HA 0.778 5.349 4.570 0.000 0.000 0.378 51 c C 0.772 174.961 174.090 0.164 0.000 1.284 51 c CA -0.170 56.187 56.329 0.047 0.000 1.826 51 c CB -0.501 42.025 42.510 0.027 0.000 2.473 51 c HN 1.012 nan 8.230 nan 0.000 0.562 52 A N 3.085 125.934 122.820 0.048 0.000 2.413 52 A HA 0.615 4.935 4.320 0.000 0.000 0.307 52 A C -0.795 176.598 177.584 -0.318 0.000 1.087 52 A CA -0.379 51.636 52.037 -0.036 0.000 0.750 52 A CB 0.845 19.749 19.000 -0.159 0.000 1.296 52 A HN 0.747 nan 8.150 nan 0.000 0.423 53 D N 2.449 122.465 120.400 -0.641 0.000 2.338 53 D HA 0.237 4.877 4.640 0.000 0.000 0.255 53 D C -1.406 174.528 176.300 -0.610 0.000 1.237 53 D CA -1.734 51.618 54.000 -1.081 0.000 0.883 53 D CB 1.166 41.373 40.800 -0.988 0.000 1.087 53 D HN 0.174 nan 8.370 nan 0.000 0.485 54 P HA -0.135 nan 4.420 nan 0.000 0.228 54 P C 1.194 178.337 177.300 -0.262 0.000 1.151 54 P CA 0.624 63.532 63.100 -0.319 0.000 0.770 54 P CB 0.145 31.719 31.700 -0.210 0.000 0.786 55 S N -1.233 114.309 115.700 -0.263 0.000 2.428 55 S HA -0.065 4.406 4.470 0.000 0.000 0.230 55 S C 0.894 175.389 174.600 -0.177 0.000 1.014 55 S CA 0.185 58.277 58.200 -0.181 0.000 0.957 55 S CB -0.800 62.311 63.200 -0.148 0.000 0.784 55 S HN 0.163 nan 8.310 nan 0.000 0.499 56 E N 1.764 121.816 120.200 -0.246 0.000 2.354 56 E HA 0.076 4.426 4.350 0.000 0.000 0.269 56 E C 1.241 177.715 176.600 -0.208 0.000 1.036 56 E CA -0.070 56.209 56.400 -0.201 0.000 0.876 56 E CB 0.780 30.362 29.700 -0.197 0.000 1.009 56 E HN 0.460 nan 8.360 nan 0.000 0.416 57 E N 5.748 125.911 120.200 -0.062 0.000 2.070 57 E HA -0.252 4.098 4.350 0.000 0.000 0.197 57 E C 1.776 178.386 176.600 0.017 0.000 1.004 57 E CA 1.667 58.063 56.400 -0.006 0.000 0.805 57 E CB -0.790 28.942 29.700 0.054 0.000 0.744 57 E HN 0.855 nan 8.360 nan 0.000 0.451 58 W N 2.447 123.715 121.300 -0.054 0.000 2.363 58 W HA -0.077 4.583 4.660 0.000 0.000 0.296 58 W C 1.978 178.407 176.519 -0.150 0.000 1.212 58 W CA 1.544 58.830 57.345 -0.099 0.000 1.260 58 W CB -1.156 28.169 29.460 -0.226 0.000 1.131 58 W HN 0.044 nan 8.180 nan 0.000 0.530 59 V N 2.609 121.949 119.914 -0.957 0.000 2.343 59 V HA -0.306 3.814 4.120 0.000 0.000 0.247 59 V C 2.581 178.577 176.094 -0.164 0.000 1.051 59 V CA 2.700 64.598 62.300 -0.670 0.000 1.036 59 V CB -0.528 30.815 31.823 -0.799 0.000 0.654 59 V HN 0.291 nan 8.190 nan 0.000 0.451 60 Q N 0.099 119.799 119.800 -0.166 0.000 2.096 60 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 60 Q C 2.330 178.330 176.000 -0.000 0.000 0.982 60 Q CA 2.104 57.861 55.803 -0.077 0.000 0.850 60 Q CB -0.354 28.340 28.738 -0.073 0.000 0.901 60 Q HN 0.620 nan 8.270 nan 0.000 0.422 61 K N 0.707 121.149 120.400 0.070 0.000 2.032 61 K HA -0.178 4.142 4.320 0.000 0.000 0.209 61 K C 1.602 178.297 176.600 0.158 0.000 1.048 61 K CA 1.640 58.006 56.287 0.131 0.000 0.927 61 K CB -0.493 32.130 32.500 0.205 0.000 0.712 61 K HN 0.337 nan 8.250 nan 0.000 0.441 62 Y N -0.518 119.762 120.300 -0.033 0.000 2.242 62 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 62 Y C 2.124 177.971 175.900 -0.089 0.000 1.137 62 Y CA 0.662 58.720 58.100 -0.071 0.000 1.181 62 Y CB 0.150 38.501 38.460 -0.182 0.000 0.989 62 Y HN -0.131 nan 8.280 nan 0.000 0.527 63 V N -1.024 118.923 119.914 0.056 0.000 2.244 63 V HA -0.318 3.802 4.120 0.000 0.000 0.244 63 V C 2.437 178.382 176.094 -0.249 0.000 1.042 63 V CA 1.959 64.084 62.300 -0.292 0.000 1.006 63 V CB -1.001 30.598 31.823 -0.373 0.000 0.641 63 V HN 0.395 nan 8.190 nan 0.000 0.446 64 S N 0.202 115.832 115.700 -0.117 0.000 2.378 64 S HA -0.324 4.147 4.470 0.000 0.000 0.229 64 S C 1.774 176.338 174.600 -0.059 0.000 1.052 64 S CA 2.389 60.547 58.200 -0.070 0.000 1.084 64 S CB -0.648 62.532 63.200 -0.032 0.000 0.950 64 S HN 0.683 nan 8.310 nan 0.000 0.440 65 D N 0.957 121.324 120.400 -0.056 0.000 2.149 65 D HA -0.063 4.577 4.640 0.000 0.000 0.198 65 D C 1.957 178.225 176.300 -0.052 0.000 0.990 65 D CA 0.915 54.877 54.000 -0.063 0.000 0.839 65 D CB -0.455 40.281 40.800 -0.106 0.000 0.948 65 D HN 0.404 nan 8.370 nan 0.000 0.460 66 L N 0.647 121.834 121.223 -0.060 0.000 2.109 66 L HA -0.109 4.231 4.340 0.000 0.000 0.207 66 L C 2.417 179.304 176.870 0.030 0.000 1.086 66 L CA 0.895 55.730 54.840 -0.007 0.000 0.760 66 L CB -0.028 42.041 42.059 0.015 0.000 0.910 66 L HN -0.091 nan 8.230 nan 0.000 0.437 67 E N 0.118 120.312 120.200 -0.009 0.000 2.072 67 E HA -0.127 4.223 4.350 0.000 0.000 0.190 67 E C 2.285 178.904 176.600 0.032 0.000 0.982 67 E CA 0.982 57.410 56.400 0.046 0.000 0.803 67 E CB -0.127 29.597 29.700 0.040 0.000 0.755 67 E HN 0.475 nan 8.360 nan 0.000 0.453 68 L N 1.180 122.407 121.223 0.007 0.000 2.265 68 L HA -0.087 4.254 4.340 0.000 0.000 0.215 68 L C 1.336 178.212 176.870 0.010 0.000 1.117 68 L CA 0.246 55.090 54.840 0.007 0.000 0.782 68 L CB -0.409 41.648 42.059 -0.004 0.000 0.914 68 L HN -0.103 nan 8.230 nan 0.000 0.441 69 S N 0.000 115.708 115.700 0.013 0.000 2.498 69 S HA 0.000 4.470 4.470 0.000 0.000 0.327 69 S CA 0.000 58.209 58.200 0.014 0.000 1.107 69 S CB 0.000 63.206 63.200 0.010 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517