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 2qbe_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.332 177.300 0.053 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 K N 1.329 121.767 120.400 0.063 0.000 2.484 2 K HA 0.215 4.535 4.320 0.000 0.000 0.280 2 K C 0.610 177.295 176.600 0.141 0.000 1.013 2 K CA -0.158 56.199 56.287 0.117 0.000 1.029 2 K CB 0.504 33.047 32.500 0.070 0.000 0.902 2 K HN 0.322 nan 8.250 nan 0.000 0.481 3 I N 3.662 124.369 120.570 0.228 0.000 2.752 3 I HA -0.101 4.069 4.170 0.000 0.000 0.289 3 I C 0.929 177.188 176.117 0.237 0.000 1.197 3 I CA 0.517 61.937 61.300 0.199 0.000 1.432 3 I CB 0.091 38.178 38.000 0.144 0.000 1.359 3 I HN 0.272 nan 8.210 nan 0.000 0.571 4 K N 5.290 125.764 120.400 0.124 0.000 2.276 4 K HA 0.251 4.571 4.320 0.000 0.000 0.283 4 K C 0.004 176.665 176.600 0.103 0.000 1.044 4 K CA -0.390 55.950 56.287 0.089 0.000 0.944 4 K CB 1.131 33.658 32.500 0.045 0.000 1.012 4 K HN 0.620 nan 8.250 nan 0.000 0.472 5 T N -1.593 113.023 114.554 0.104 0.000 2.856 5 T HA 0.161 4.511 4.350 0.000 0.000 0.292 5 T C 0.556 175.288 174.700 0.054 0.000 0.980 5 T CA -0.898 61.263 62.100 0.101 0.000 1.091 5 T CB 1.004 69.946 68.868 0.124 0.000 0.936 5 T HN 0.165 nan 8.240 nan 0.000 0.503 6 V N 4.719 124.656 119.914 0.040 0.000 2.356 6 V HA 0.047 4.167 4.120 0.000 0.000 0.244 6 V C 1.882 177.997 176.094 0.034 0.000 1.120 6 V CA -0.239 62.077 62.300 0.027 0.000 1.181 6 V CB -1.029 30.802 31.823 0.014 0.000 1.244 6 V HN 0.766 nan 8.190 nan 0.000 0.487 7 R N 3.858 124.376 120.500 0.029 0.000 2.159 7 R HA -0.218 4.122 4.340 0.000 0.000 0.252 7 R C 2.324 178.641 176.300 0.029 0.000 1.144 7 R CA 2.054 58.170 56.100 0.027 0.000 0.961 7 R CB -1.141 29.168 30.300 0.015 0.000 0.877 7 R HN 0.744 nan 8.270 nan 0.000 0.444 8 G N -0.761 108.054 108.800 0.025 0.000 2.469 8 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 8 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 8 G C 1.496 176.423 174.900 0.046 0.000 1.150 8 G CA 1.103 46.216 45.100 0.023 0.000 0.763 8 G HN 0.504 nan 8.290 nan 0.000 0.561 9 A N 0.886 123.759 122.820 0.088 0.000 1.929 9 A HA 0.456 4.776 4.320 0.000 0.000 0.216 9 A C 2.603 180.322 177.584 0.225 0.000 1.176 9 A CA 1.702 53.865 52.037 0.211 0.000 0.628 9 A CB -0.529 18.556 19.000 0.141 0.000 0.816 9 A HN 0.847 nan 8.150 nan 0.000 0.444 10 A N -0.680 122.210 122.820 0.116 0.000 2.264 10 A HA 0.054 4.374 4.320 0.000 0.000 0.207 10 A C 1.484 179.106 177.584 0.064 0.000 1.196 10 A CA 1.050 53.148 52.037 0.102 0.000 0.778 10 A CB -0.352 18.693 19.000 0.075 0.000 0.779 10 A HN 0.511 nan 8.150 nan 0.000 0.483 11 K N -1.150 119.266 120.400 0.027 0.000 2.413 11 K HA 0.224 4.544 4.320 0.000 0.000 0.204 11 K C 0.764 177.305 176.600 -0.099 0.000 1.041 11 K CA -0.038 56.236 56.287 -0.021 0.000 1.082 11 K CB 0.628 33.114 32.500 -0.022 0.000 0.871 11 K HN 0.370 nan 8.250 nan 0.000 0.535 12 R N -0.584 119.801 120.500 -0.193 0.000 2.555 12 R HA 0.232 4.572 4.340 0.000 0.000 0.312 12 R C -0.471 175.376 176.300 -0.754 0.000 0.938 12 R CA -0.040 55.760 56.100 -0.501 0.000 1.112 12 R CB 0.686 30.545 30.300 -0.735 0.000 1.535 12 R HN -0.088 nan 8.270 nan 0.000 0.525 13 F N 0.894 120.843 119.950 -0.002 0.000 2.611 13 F HA 0.516 5.043 4.527 -0.000 0.000 0.324 13 F C -0.207 175.656 175.800 0.105 0.000 1.061 13 F CA -1.089 56.926 58.000 0.025 0.000 0.954 13 F CB 1.649 40.550 39.000 -0.164 0.000 1.301 13 F HN -0.386 nan 8.300 nan 0.000 0.482 14 K N 2.527 123.196 120.400 0.449 0.000 2.670 14 K HA 0.159 4.479 4.320 0.000 0.000 0.274 14 K C -1.414 175.415 176.600 0.382 0.000 1.068 14 K CA -0.553 55.947 56.287 0.354 0.000 0.967 14 K CB 1.602 34.212 32.500 0.184 0.000 1.297 14 K HN 0.774 nan 8.250 nan 0.000 0.477 15 K N 2.523 123.154 120.400 0.385 0.000 2.550 15 K HA -0.062 4.258 4.320 0.000 0.000 0.280 15 K C 0.620 177.185 176.600 -0.057 0.000 0.987 15 K CA 1.033 57.278 56.287 -0.070 0.000 1.048 15 K CB 0.476 32.917 32.500 -0.097 0.000 0.879 15 K HN 0.776 nan 8.250 nan 0.000 0.491 16 T N 0.209 114.675 114.554 -0.145 0.000 2.990 16 T HA 0.257 4.607 4.350 0.000 0.000 0.296 16 T C 1.584 176.235 174.700 -0.082 0.000 1.189 16 T CA -0.114 61.941 62.100 -0.075 0.000 0.938 16 T CB 0.356 69.186 68.868 -0.063 0.000 1.994 16 T HN 0.524 nan 8.240 nan 0.000 0.584 17 G N 0.796 109.560 108.800 -0.061 0.000 2.517 17 G HA2 -0.002 3.958 3.960 0.000 0.000 0.222 17 G HA3 -0.002 3.958 3.960 0.000 0.000 0.222 17 G C 0.612 175.470 174.900 -0.069 0.000 1.109 17 G CA 1.513 46.582 45.100 -0.052 0.000 0.746 17 G HN 1.076 nan 8.290 nan 0.000 0.576 18 K N -3.349 116.990 120.400 -0.102 0.000 1.790 18 K HA 0.635 4.955 4.320 0.000 0.000 0.263 18 K C 1.710 178.187 176.600 -0.205 0.000 0.838 18 K CA 0.107 56.322 56.287 -0.119 0.000 0.662 18 K CB -0.446 32.001 32.500 -0.088 0.000 2.216 18 K HN -0.087 nan 8.250 nan 0.000 0.769 19 G N 0.379 109.060 108.800 -0.198 0.000 2.503 19 G HA2 -0.096 3.864 3.960 0.000 0.000 0.221 19 G HA3 -0.096 3.864 3.960 0.000 0.000 0.221 19 G C 0.841 175.434 174.900 -0.512 0.000 1.131 19 G CA 0.891 45.816 45.100 -0.291 0.000 0.756 19 G HN 0.720 nan 8.290 nan 0.000 0.572 20 G N -1.311 107.294 108.800 -0.326 0.000 2.825 20 G HA2 0.251 4.211 3.960 0.000 0.000 0.241 20 G HA3 0.251 4.211 3.960 0.000 0.000 0.241 20 G C 0.205 174.802 174.900 -0.505 0.000 1.239 20 G CA -0.059 44.877 45.100 -0.273 0.000 0.859 20 G HN 0.184 nan 8.290 nan 0.000 0.598 21 F N -0.812 119.170 119.950 0.054 0.000 2.570 21 F HA 0.347 4.874 4.527 0.000 0.000 0.290 21 F C 0.855 176.723 175.800 0.114 0.000 0.910 21 F CA 0.164 58.226 58.000 0.103 0.000 1.119 21 F CB 0.350 39.444 39.000 0.157 0.000 0.922 21 F HN 0.450 nan 8.300 nan 0.000 0.703 22 K N 1.358 121.926 120.400 0.279 0.000 7.036 22 K HA -0.220 4.100 4.320 0.000 0.000 0.759 22 K C -0.819 175.852 176.600 0.119 0.000 2.417 22 K CA 0.581 56.925 56.287 0.095 0.000 1.750 22 K CB -0.586 31.930 32.500 0.027 0.000 1.984 22 K HN 0.673 nan 8.250 nan 0.000 0.300 23 H N 1.464 120.551 119.070 0.028 0.000 3.513 23 H HA 0.682 5.238 4.556 0.000 0.000 0.278 23 H C -0.849 174.375 175.328 -0.173 0.000 1.683 23 H CA -0.825 55.164 56.048 -0.098 0.000 1.552 23 H CB 0.615 30.277 29.762 -0.166 0.000 1.474 23 H HN 0.253 nan 8.280 nan 0.000 0.870 24 K N 0.938 121.422 120.400 0.139 0.000 2.274 24 K HA 0.215 4.535 4.320 0.000 0.000 0.262 24 K C -0.987 175.728 176.600 0.193 0.000 0.961 24 K CA -0.681 55.638 56.287 0.053 0.000 0.833 24 K CB 0.659 33.159 32.500 -0.000 0.000 1.102 24 K HN 0.713 nan 8.250 nan 0.000 0.436 25 H N 1.079 120.234 119.070 0.143 0.000 2.815 25 H HA 0.106 4.662 4.556 -0.000 0.000 0.350 25 H C 0.148 175.531 175.328 0.092 0.000 1.080 25 H CA 0.287 56.424 56.048 0.149 0.000 1.433 25 H CB 1.096 30.906 29.762 0.080 0.000 1.432 25 H HN 0.658 nan 8.280 nan 0.000 0.592 26 A N 1.929 124.887 122.820 0.230 0.000 2.242 26 A HA 0.296 4.616 4.320 0.000 0.000 0.304 26 A C 0.515 178.161 177.584 0.104 0.000 1.100 26 A CA -0.334 51.773 52.037 0.118 0.000 0.860 26 A CB 0.194 19.241 19.000 0.078 0.000 1.168 26 A HN 1.016 nan 8.150 nan 0.000 0.503 27 N N -2.315 116.429 118.700 0.074 0.000 2.815 27 N HA -0.151 4.589 4.740 0.000 0.000 0.248 27 N C -0.873 174.672 175.510 0.059 0.000 1.110 27 N CA 0.594 53.682 53.050 0.064 0.000 0.699 27 N CB -0.985 37.534 38.487 0.053 0.000 1.040 27 N HN 0.447 nan 8.380 nan 0.000 0.555 28 L N 0.386 121.644 121.223 0.059 0.000 2.669 28 L HA 0.343 4.683 4.340 0.000 0.000 0.273 28 L C 0.538 177.428 176.870 0.034 0.000 1.441 28 L CA 0.091 54.960 54.840 0.049 0.000 0.745 28 L CB 0.236 42.329 42.059 0.056 0.000 1.044 28 L HN 0.303 nan 8.230 nan 0.000 0.523 29 R N -2.407 118.116 120.500 0.039 0.000 2.230 29 R HA 0.239 4.579 4.340 0.000 0.000 0.165 29 R C -0.384 175.931 176.300 0.025 0.000 0.665 29 R CA -0.460 55.642 56.100 0.004 0.000 1.065 29 R CB -0.071 30.202 30.300 -0.046 0.000 1.439 29 R HN 0.377 nan 8.270 nan 0.000 0.460 30 H N 0.544 119.618 119.070 0.006 0.000 2.865 30 H HA 0.344 4.900 4.556 -0.000 0.000 0.372 30 H C -0.593 174.736 175.328 0.003 0.000 1.173 30 H CA -1.168 54.882 56.048 0.004 0.000 1.147 30 H CB 2.109 31.873 29.762 0.004 0.000 1.805 30 H HN 0.010 nan 8.280 nan 0.000 0.553 31 I N 3.436 124.072 120.570 0.111 0.000 2.827 31 I HA -0.281 3.889 4.170 0.000 0.000 0.126 31 I C -0.660 175.478 176.117 0.034 0.000 0.893 31 I CA 0.968 62.279 61.300 0.018 0.000 2.783 31 I CB -0.502 37.467 38.000 -0.053 0.000 0.645 31 I HN 0.560 nan 8.210 nan 0.000 0.351 32 L N 4.074 125.320 121.223 0.038 0.000 2.609 32 L HA 0.067 4.407 4.340 0.000 0.000 0.230 32 L C 1.957 178.834 176.870 0.012 0.000 1.087 32 L CA 0.761 55.617 54.840 0.027 0.000 0.874 32 L CB -0.283 41.795 42.059 0.032 0.000 1.114 32 L HN 0.728 nan 8.230 nan 0.000 0.488 33 T N 1.012 115.572 114.554 0.010 0.000 2.788 33 T HA -0.201 4.149 4.350 0.000 0.000 0.268 33 T C 1.644 176.342 174.700 -0.002 0.000 1.044 33 T CA 1.672 63.774 62.100 0.003 0.000 1.139 33 T CB -0.012 68.857 68.868 0.003 0.000 0.867 33 T HN 0.440 nan 8.240 nan 0.000 0.454 34 K N 0.139 120.536 120.400 -0.004 0.000 2.437 34 K HA 0.216 4.536 4.320 0.000 0.000 0.198 34 K C 0.329 176.924 176.600 -0.009 0.000 1.024 34 K CA -0.120 56.162 56.287 -0.008 0.000 1.148 34 K CB 0.250 32.743 32.500 -0.011 0.000 0.860 34 K HN 0.150 nan 8.250 nan 0.000 0.515 35 K N 1.218 121.615 120.400 -0.007 0.000 2.138 35 K HA 0.387 4.707 4.320 0.000 0.000 0.263 35 K C -0.743 175.846 176.600 -0.017 0.000 0.965 35 K CA -0.762 55.519 56.287 -0.010 0.000 0.868 35 K CB 1.800 34.299 32.500 -0.002 0.000 1.083 35 K HN 0.201 nan 8.250 nan 0.000 0.443 36 A N 1.648 124.452 122.820 -0.027 0.000 2.492 36 A HA 0.024 4.344 4.320 0.000 0.000 0.254 36 A C 1.415 178.970 177.584 -0.049 0.000 1.091 36 A CA 0.060 52.072 52.037 -0.040 0.000 0.768 36 A CB -0.078 18.890 19.000 -0.052 0.000 1.028 36 A HN 0.941 nan 8.150 nan 0.000 0.498 37 T N 0.916 115.444 114.554 -0.044 0.000 2.759 37 T HA -0.262 4.088 4.350 0.000 0.000 0.269 37 T C 1.675 176.329 174.700 -0.076 0.000 1.042 37 T CA 1.784 63.858 62.100 -0.043 0.000 1.140 37 T CB -0.323 68.526 68.868 -0.031 0.000 0.864 37 T HN 0.743 nan 8.240 nan 0.000 0.455 38 K N 1.052 121.382 120.400 -0.117 0.000 2.097 38 K HA -0.133 4.187 4.320 0.000 0.000 0.206 38 K C 2.700 179.114 176.600 -0.311 0.000 1.049 38 K CA 1.074 57.221 56.287 -0.234 0.000 0.933 38 K CB -0.238 32.125 32.500 -0.227 0.000 0.717 38 K HN 0.434 nan 8.250 nan 0.000 0.442 39 R N 1.019 121.415 120.500 -0.173 0.000 2.061 39 R HA -0.114 4.226 4.340 0.000 0.000 0.230 39 R C 1.994 178.258 176.300 -0.061 0.000 1.140 39 R CA 1.893 57.923 56.100 -0.115 0.000 0.940 39 R CB -0.065 30.196 30.300 -0.065 0.000 0.839 39 R HN 0.134 nan 8.270 nan 0.000 0.429 40 K N 0.051 120.427 120.400 -0.040 0.000 2.147 40 K HA -0.163 4.157 4.320 0.000 0.000 0.205 40 K C 2.283 178.892 176.600 0.014 0.000 1.049 40 K CA 1.343 57.625 56.287 -0.008 0.000 0.936 40 K CB -0.214 32.285 32.500 -0.001 0.000 0.722 40 K HN 0.172 nan 8.250 nan 0.000 0.446 41 R N 0.873 121.376 120.500 0.005 0.000 2.120 41 R HA -0.109 4.231 4.340 0.000 0.000 0.234 41 R C 1.036 177.439 176.300 0.172 0.000 1.123 41 R CA 1.321 57.459 56.100 0.062 0.000 0.975 41 R CB -0.028 30.295 30.300 0.037 0.000 0.866 41 R HN 0.427 nan 8.270 nan 0.000 0.446 42 H N -0.731 118.310 119.070 -0.048 0.000 2.567 42 H HA 0.109 4.665 4.556 -0.000 0.000 0.294 42 H C 0.772 176.002 175.328 -0.163 0.000 1.050 42 H CA -0.175 55.826 56.048 -0.079 0.000 1.168 42 H CB 0.447 30.161 29.762 -0.081 0.000 1.422 42 H HN 0.207 nan 8.280 nan 0.000 0.562 43 L N -1.216 120.009 121.223 0.003 0.000 3.076 43 L HA 0.140 4.480 4.340 0.000 0.000 0.271 43 L C 2.110 179.043 176.870 0.103 0.000 1.152 43 L CA 0.071 54.875 54.840 -0.060 0.000 0.996 43 L CB 0.351 42.391 42.059 -0.031 0.000 1.453 43 L HN 0.071 nan 8.230 nan 0.000 0.571 44 R N 0.968 121.519 120.500 0.084 0.000 2.081 44 R HA -0.021 4.319 4.340 0.000 0.000 0.235 44 R C -1.196 175.162 176.300 0.096 0.000 1.131 44 R CA 0.694 56.843 56.100 0.082 0.000 0.960 44 R CB -1.350 28.983 30.300 0.056 0.000 0.856 44 R HN 0.302 nan 8.270 nan 0.000 0.436 45 P HA 0.037 nan 4.420 nan 0.000 0.275 45 P C -0.601 176.755 177.300 0.094 0.000 1.270 45 P CA 0.198 63.347 63.100 0.081 0.000 0.791 45 P CB 0.572 32.307 31.700 0.058 0.000 1.089 46 K N -0.960 119.437 120.400 -0.005 0.000 2.211 46 K HA 0.804 5.124 4.320 0.000 0.000 0.237 46 K C -0.321 176.149 176.600 -0.217 0.000 1.002 46 K CA -0.832 55.369 56.287 -0.143 0.000 0.885 46 K CB 1.474 33.911 32.500 -0.105 0.000 1.136 46 K HN 0.687 nan 8.250 nan 0.000 0.448 47 A N 1.364 123.912 122.820 -0.454 0.000 2.547 47 A HA 0.550 4.870 4.320 0.000 0.000 0.297 47 A C -0.641 176.734 177.584 -0.349 0.000 1.056 47 A CA -0.830 50.983 52.037 -0.373 0.000 0.688 47 A CB 0.955 19.713 19.000 -0.403 0.000 1.282 47 A HN 0.506 nan 8.150 nan 0.000 0.400 48 M N 1.613 121.147 119.600 -0.110 0.000 2.232 48 M HA 0.214 4.694 4.480 0.000 0.000 0.321 48 M C 0.664 177.032 176.300 0.113 0.000 1.101 48 M CA -0.191 55.123 55.300 0.023 0.000 1.181 48 M CB -0.027 32.593 32.600 0.033 0.000 1.432 48 M HN 0.783 nan 8.290 nan 0.000 0.457 49 V N 0.814 120.872 119.914 0.240 0.000 2.572 49 V HA 0.101 4.221 4.120 0.000 0.000 0.291 49 V C 1.332 177.524 176.094 0.164 0.000 1.039 49 V CA -0.180 62.284 62.300 0.274 0.000 1.055 49 V CB -0.045 31.930 31.823 0.253 0.000 0.969 49 V HN 1.021 nan 8.190 nan 0.000 0.482 50 S N 1.452 117.244 115.700 0.152 0.000 2.592 50 S HA -0.247 4.223 4.470 0.000 0.000 0.256 50 S C 1.285 175.928 174.600 0.071 0.000 0.974 50 S CA 0.984 59.246 58.200 0.102 0.000 0.963 50 S CB -0.932 62.327 63.200 0.098 0.000 0.750 50 S HN 1.131 nan 8.310 nan 0.000 0.538 51 K N -0.599 119.844 120.400 0.072 0.000 3.517 51 K HA -0.189 4.131 4.320 0.000 0.000 0.320 51 K C 1.281 177.902 176.600 0.035 0.000 0.769 51 K CA 1.700 58.017 56.287 0.050 0.000 1.397 51 K CB -2.023 30.500 32.500 0.039 0.000 1.376 51 K HN 0.533 nan 8.250 nan 0.000 0.456 52 G N -0.109 108.712 108.800 0.034 0.000 2.430 52 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 52 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 52 G C 0.834 175.741 174.900 0.011 0.000 1.146 52 G CA 1.153 46.267 45.100 0.022 0.000 0.793 52 G HN 0.425 nan 8.290 nan 0.000 0.537 53 D N -0.143 120.264 120.400 0.011 0.000 2.398 53 D HA 0.062 4.702 4.640 0.000 0.000 0.210 53 D C 2.151 178.422 176.300 -0.048 0.000 1.094 53 D CA -0.368 53.620 54.000 -0.018 0.000 0.839 53 D CB 0.502 41.293 40.800 -0.014 0.000 0.963 53 D HN 0.205 nan 8.370 nan 0.000 0.506 54 L N 2.103 123.323 121.223 -0.007 0.000 2.081 54 L HA -0.080 4.260 4.340 0.000 0.000 0.212 54 L C 2.150 179.009 176.870 -0.018 0.000 1.080 54 L CA 2.084 56.931 54.840 0.013 0.000 0.754 54 L CB -1.007 41.100 42.059 0.079 0.000 0.893 54 L HN 0.054 nan 8.230 nan 0.000 0.433 55 G N -0.515 108.274 108.800 -0.018 0.000 2.469 55 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 55 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 55 G C 1.504 176.364 174.900 -0.067 0.000 1.150 55 G CA 1.216 46.300 45.100 -0.026 0.000 0.763 55 G HN 0.413 nan 8.290 nan 0.000 0.561 56 L N 0.440 121.605 121.223 -0.097 0.000 1.994 56 L HA -0.061 4.279 4.340 0.000 0.000 0.208 56 L C 3.166 179.900 176.870 -0.227 0.000 1.071 56 L CA 1.035 55.796 54.840 -0.132 0.000 0.745 56 L CB -0.911 41.075 42.059 -0.121 0.000 0.892 56 L HN 0.117 nan 8.230 nan 0.000 0.431 57 V N -0.080 119.613 119.914 -0.368 0.000 2.278 57 V HA -0.286 3.834 4.120 0.000 0.000 0.251 57 V C 1.524 177.317 176.094 -0.502 0.000 1.062 57 V CA 1.457 63.346 62.300 -0.685 0.000 1.038 57 V CB -0.777 30.415 31.823 -1.051 0.000 0.646 57 V HN 0.347 nan 8.190 nan 0.000 0.447 58 I N 0.434 120.861 120.570 -0.238 0.000 2.330 58 I HA 0.330 4.500 4.170 0.000 0.000 0.280 58 I C 0.897 176.970 176.117 -0.073 0.000 1.069 58 I CA 0.694 61.961 61.300 -0.056 0.000 1.873 58 I CB -0.550 37.505 38.000 0.092 0.000 1.476 58 I HN 0.296 nan 8.210 nan 0.000 0.813 59 A N 0.583 123.335 122.820 -0.113 0.000 1.784 59 A HA 0.049 4.369 4.320 0.000 0.000 0.185 59 A C 1.459 178.998 177.584 -0.075 0.000 1.964 59 A CA -0.003 51.985 52.037 -0.081 0.000 1.540 59 A CB -0.274 18.680 19.000 -0.077 0.000 1.588 59 A HN 0.533 nan 8.150 nan 0.000 0.320 60 C N 0.870 120.105 119.300 -0.109 0.000 2.594 60 C HA 0.428 4.888 4.460 0.000 0.000 0.265 60 C C 0.824 175.787 174.990 -0.044 0.000 1.351 60 C CA 0.334 59.309 59.018 -0.072 0.000 1.744 60 C CB -1.271 26.416 27.740 -0.088 0.000 1.890 60 C HN 0.467 nan 8.230 nan 0.000 0.551 61 L N 0.546 121.726 121.223 -0.072 0.000 2.784 61 L HA 0.236 4.576 4.340 0.000 0.000 0.241 61 L C -1.932 174.952 176.870 0.023 0.000 1.352 61 L CA -1.113 53.725 54.840 -0.005 0.000 0.911 61 L CB 0.156 42.183 42.059 -0.054 0.000 1.227 61 L HN -0.050 nan 8.230 nan 0.000 0.501 62 P HA -0.166 nan 4.420 nan 0.000 0.220 62 P C 0.491 177.628 177.300 -0.271 0.000 1.144 62 P CA 1.541 64.558 63.100 -0.137 0.000 0.800 62 P CB 0.012 31.612 31.700 -0.167 0.000 0.772 63 Y N -1.984 118.337 120.300 0.035 0.000 2.636 63 Y HA 0.466 5.016 4.550 -0.000 0.000 0.260 63 Y C 1.426 177.364 175.900 0.063 0.000 1.177 63 Y CA -0.816 57.308 58.100 0.041 0.000 1.209 63 Y CB -0.610 37.868 38.460 0.030 0.000 1.166 63 Y HN -0.129 nan 8.280 nan 0.000 0.531 64 A N 0.000 122.931 122.820 0.185 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.168 52.037 0.219 0.000 0.836 64 A CB 0.000 19.207 19.000 0.344 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486