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 3ofc_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 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 1.315 121.758 120.400 0.071 0.000 2.530 2 K HA 0.122 4.442 4.320 0.000 0.000 0.280 2 K C 0.238 176.929 176.600 0.152 0.000 1.004 2 K CA 0.151 56.519 56.287 0.136 0.000 1.071 2 K CB 0.181 32.733 32.500 0.087 0.000 0.876 2 K HN 0.326 nan 8.250 nan 0.000 0.487 3 I N 3.935 124.632 120.570 0.212 0.000 2.598 3 I HA -0.067 4.103 4.170 0.000 0.000 0.284 3 I C 0.778 177.037 176.117 0.235 0.000 1.140 3 I CA 0.350 61.746 61.300 0.161 0.000 1.420 3 I CB 0.132 38.181 38.000 0.081 0.000 1.387 3 I HN 0.326 nan 8.210 nan 0.000 0.553 4 K N 3.915 124.392 120.400 0.128 0.000 2.202 4 K HA 0.244 4.564 4.320 0.000 0.000 0.264 4 K C 0.286 176.959 176.600 0.122 0.000 1.010 4 K CA -0.394 55.956 56.287 0.105 0.000 0.940 4 K CB 0.967 33.499 32.500 0.053 0.000 0.983 4 K HN 0.665 nan 8.250 nan 0.000 0.475 5 T N -1.018 113.607 114.554 0.118 0.000 2.909 5 T HA 0.175 4.525 4.350 0.000 0.000 0.286 5 T C -0.000 174.737 174.700 0.063 0.000 1.002 5 T CA -0.898 61.270 62.100 0.113 0.000 1.074 5 T CB 0.854 69.807 68.868 0.142 0.000 0.984 5 T HN 0.165 nan 8.240 nan 0.000 0.495 6 V N 6.873 126.814 119.914 0.045 0.000 2.324 6 V HA 0.113 4.233 4.120 0.000 0.000 0.244 6 V C 1.830 177.950 176.094 0.043 0.000 1.144 6 V CA -0.380 61.938 62.300 0.031 0.000 1.158 6 V CB -0.526 31.304 31.823 0.012 0.000 1.254 6 V HN 0.792 nan 8.190 nan 0.000 0.492 7 R N 3.820 124.344 120.500 0.039 0.000 2.154 7 R HA -0.155 4.186 4.340 0.000 0.000 0.248 7 R C 2.205 178.533 176.300 0.047 0.000 1.155 7 R CA 1.543 57.667 56.100 0.041 0.000 0.979 7 R CB -0.994 29.323 30.300 0.028 0.000 0.869 7 R HN 0.748 nan 8.270 nan 0.000 0.452 8 G N -0.261 108.565 108.800 0.044 0.000 2.394 8 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 8 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 8 G C 1.586 176.535 174.900 0.082 0.000 1.176 8 G CA 0.814 45.942 45.100 0.046 0.000 0.786 8 G HN 0.410 nan 8.290 nan 0.000 0.533 9 A N 1.308 124.192 122.820 0.105 0.000 1.940 9 A HA 0.033 4.353 4.320 0.000 0.000 0.221 9 A C 2.710 180.449 177.584 0.259 0.000 1.190 9 A CA 2.668 54.824 52.037 0.198 0.000 0.647 9 A CB -0.787 18.256 19.000 0.072 0.000 0.821 9 A HN 0.941 nan 8.150 nan 0.000 0.457 10 A N -0.855 122.057 122.820 0.153 0.000 2.119 10 A HA 0.017 4.337 4.320 0.000 0.000 0.216 10 A C 1.753 179.408 177.584 0.119 0.000 1.152 10 A CA 1.187 53.315 52.037 0.152 0.000 0.708 10 A CB -0.232 18.835 19.000 0.112 0.000 0.805 10 A HN 0.578 nan 8.150 nan 0.000 0.460 11 K N -0.743 119.705 120.400 0.079 0.000 2.437 11 K HA 0.186 4.506 4.320 0.000 0.000 0.198 11 K C 0.819 177.414 176.600 -0.009 0.000 1.024 11 K CA 0.137 56.446 56.287 0.035 0.000 1.148 11 K CB 0.331 32.843 32.500 0.020 0.000 0.860 11 K HN 0.385 nan 8.250 nan 0.000 0.515 12 R N -0.728 119.754 120.500 -0.030 0.000 2.576 12 R HA 0.220 4.560 4.340 0.000 0.000 0.237 12 R C -0.263 175.773 176.300 -0.440 0.000 0.917 12 R CA -0.046 55.897 56.100 -0.261 0.000 1.002 12 R CB 0.613 30.656 30.300 -0.428 0.000 1.428 12 R HN -0.058 nan 8.270 nan 0.000 0.603 13 F N 0.688 120.687 119.950 0.082 0.000 2.579 13 F HA 0.542 5.069 4.527 -0.000 0.000 0.324 13 F C 0.006 175.952 175.800 0.242 0.000 1.058 13 F CA -1.023 57.079 58.000 0.169 0.000 0.944 13 F CB 1.593 40.645 39.000 0.087 0.000 1.245 13 F HN -0.427 nan 8.300 nan 0.000 0.477 14 K N 2.475 123.186 120.400 0.518 0.000 2.656 14 K HA 0.207 4.527 4.320 0.000 0.000 0.253 14 K C -1.275 175.400 176.600 0.125 0.000 1.002 14 K CA -0.750 55.715 56.287 0.296 0.000 0.880 14 K CB 1.750 34.341 32.500 0.151 0.000 1.232 14 K HN 0.655 nan 8.250 nan 0.000 0.456 15 K N 2.140 122.487 120.400 -0.089 0.000 2.530 15 K HA -0.024 4.296 4.320 0.000 0.000 0.280 15 K C 0.329 176.771 176.600 -0.262 0.000 1.004 15 K CA 0.655 56.626 56.287 -0.527 0.000 1.071 15 K CB 0.397 32.660 32.500 -0.395 0.000 0.876 15 K HN 0.721 nan 8.250 nan 0.000 0.487 16 T N 0.389 114.775 114.554 -0.279 0.000 2.892 16 T HA 0.413 4.763 4.350 0.000 0.000 0.280 16 T C 1.429 176.057 174.700 -0.121 0.000 1.004 16 T CA -0.244 61.774 62.100 -0.136 0.000 0.950 16 T CB 1.194 70.012 68.868 -0.084 0.000 1.309 16 T HN 0.466 nan 8.240 nan 0.000 0.592 17 G N -0.051 108.705 108.800 -0.073 0.000 2.442 17 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 17 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 17 G C 1.161 176.026 174.900 -0.057 0.000 1.141 17 G CA 0.368 45.434 45.100 -0.055 0.000 0.763 17 G HN 0.728 nan 8.290 nan 0.000 0.554 18 K N 0.188 120.553 120.400 -0.060 0.000 2.498 18 K HA 0.333 4.653 4.320 0.000 0.000 0.207 18 K C 1.011 177.567 176.600 -0.073 0.000 1.033 18 K CA 0.216 56.473 56.287 -0.051 0.000 1.138 18 K CB 0.624 33.106 32.500 -0.031 0.000 0.860 18 K HN 0.290 nan 8.250 nan 0.000 0.490 19 G N 1.314 110.038 108.800 -0.126 0.000 2.198 19 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 19 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 19 G C 0.343 175.100 174.900 -0.237 0.000 1.042 19 G CA -0.022 44.961 45.100 -0.195 0.000 0.791 19 G HN 0.508 nan 8.290 nan 0.000 0.502 20 G N -1.742 106.924 108.800 -0.224 0.000 2.606 20 G HA2 0.712 4.672 3.960 0.000 0.000 0.262 20 G HA3 0.712 4.672 3.960 0.000 0.000 0.262 20 G C 0.408 175.110 174.900 -0.330 0.000 1.394 20 G CA -0.321 44.708 45.100 -0.118 0.000 1.044 20 G HN 0.251 nan 8.290 nan 0.000 0.553 21 F N -0.485 119.517 119.950 0.088 0.000 2.658 21 F HA 0.286 4.813 4.527 0.000 0.000 0.293 21 F C 0.670 176.589 175.800 0.198 0.000 0.986 21 F CA 0.575 58.667 58.000 0.153 0.000 1.182 21 F CB 0.516 39.619 39.000 0.172 0.000 0.965 21 F HN 0.496 nan 8.300 nan 0.000 0.659 22 K N 1.764 122.367 120.400 0.339 0.000 7.314 22 K HA -0.242 4.078 4.320 0.000 0.000 0.694 22 K C -1.526 175.206 176.600 0.220 0.000 2.568 22 K CA 1.123 57.520 56.287 0.182 0.000 1.889 22 K CB -1.680 30.863 32.500 0.072 0.000 2.060 22 K HN 0.653 nan 8.250 nan 0.000 0.284 23 H N 0.768 119.817 119.070 -0.034 0.000 2.943 23 H HA 0.637 5.193 4.556 0.000 0.000 0.323 23 H C -1.205 173.992 175.328 -0.218 0.000 1.296 23 H CA -1.241 54.691 56.048 -0.193 0.000 1.155 23 H CB 1.164 30.725 29.762 -0.336 0.000 1.882 23 H HN 0.664 nan 8.280 nan 0.000 0.553 24 K N 0.386 120.675 120.400 -0.185 0.000 2.118 24 K HA 0.181 4.501 4.320 0.000 0.000 0.264 24 K C -0.600 175.899 176.600 -0.169 0.000 1.000 24 K CA -0.718 55.452 56.287 -0.195 0.000 0.929 24 K CB 0.531 32.988 32.500 -0.072 0.000 1.021 24 K HN 0.605 nan 8.250 nan 0.000 0.463 25 H N 0.702 119.732 119.070 -0.067 0.000 2.652 25 H HA 0.134 4.690 4.556 0.000 0.000 0.349 25 H C -0.069 175.288 175.328 0.048 0.000 1.099 25 H CA -0.018 56.038 56.048 0.014 0.000 1.417 25 H CB 1.390 31.150 29.762 -0.003 0.000 1.457 25 H HN 0.703 nan 8.280 nan 0.000 0.568 26 A N 2.147 125.096 122.820 0.214 0.000 2.313 26 A HA 0.229 4.549 4.320 0.000 0.000 0.261 26 A C 0.770 178.419 177.584 0.108 0.000 1.090 26 A CA 0.107 52.218 52.037 0.124 0.000 0.807 26 A CB 0.043 19.104 19.000 0.101 0.000 1.055 26 A HN 1.057 nan 8.150 nan 0.000 0.492 27 N N -2.521 116.226 118.700 0.078 0.000 2.994 27 N HA -0.159 4.581 4.740 0.000 0.000 0.221 27 N C -0.316 175.233 175.510 0.065 0.000 0.900 27 N CA 0.795 53.886 53.050 0.069 0.000 1.008 27 N CB -0.933 37.587 38.487 0.056 0.000 1.053 27 N HN 0.457 nan 8.380 nan 0.000 0.580 28 L N 0.807 122.070 121.223 0.068 0.000 3.108 28 L HA 0.377 4.717 4.340 0.000 0.000 0.251 28 L C 0.914 177.820 176.870 0.061 0.000 1.315 28 L CA 0.385 55.259 54.840 0.057 0.000 1.048 28 L CB 0.238 42.329 42.059 0.054 0.000 1.432 28 L HN 0.108 nan 8.230 nan 0.000 0.543 29 R N -0.714 119.838 120.500 0.086 0.000 2.531 29 R HA 0.281 4.621 4.340 0.000 0.000 0.316 29 R C -0.493 175.921 176.300 0.190 0.000 0.955 29 R CA -0.108 56.052 56.100 0.099 0.000 1.120 29 R CB 0.240 30.579 30.300 0.065 0.000 1.361 29 R HN 0.478 nan 8.270 nan 0.000 0.534 30 H N -0.865 118.210 119.070 0.007 0.000 2.877 30 H HA -0.062 4.494 4.556 0.000 0.000 0.246 30 H C -1.108 174.223 175.328 0.005 0.000 1.344 30 H CA -0.290 55.762 56.048 0.006 0.000 1.438 30 H CB 0.299 30.064 29.762 0.007 0.000 1.827 30 H HN -0.010 nan 8.280 nan 0.000 0.459 31 I N 3.397 123.654 120.570 -0.521 0.000 3.074 31 I HA -0.270 3.900 4.170 0.000 0.000 0.126 31 I C -0.168 175.888 176.117 -0.101 0.000 0.925 31 I CA 1.153 62.280 61.300 -0.287 0.000 2.772 31 I CB -1.089 36.751 38.000 -0.268 0.000 0.858 31 I HN 0.513 nan 8.210 nan 0.000 0.349 32 L N 3.000 124.179 121.223 -0.074 0.000 2.470 32 L HA 0.032 4.372 4.340 0.000 0.000 0.219 32 L C 2.038 178.889 176.870 -0.031 0.000 1.071 32 L CA 0.860 55.681 54.840 -0.031 0.000 0.850 32 L CB -0.397 41.653 42.059 -0.016 0.000 1.040 32 L HN 0.674 nan 8.230 nan 0.000 0.475 33 T N 0.868 115.397 114.554 -0.042 0.000 2.737 33 T HA -0.253 4.097 4.350 0.000 0.000 0.269 33 T C 1.796 176.480 174.700 -0.027 0.000 1.040 33 T CA 2.008 64.088 62.100 -0.033 0.000 1.142 33 T CB -0.042 68.804 68.868 -0.036 0.000 0.861 33 T HN 0.399 nan 8.240 nan 0.000 0.456 34 K N 0.108 120.490 120.400 -0.029 0.000 2.400 34 K HA 0.098 4.418 4.320 0.000 0.000 0.194 34 K C 0.425 177.016 176.600 -0.016 0.000 1.033 34 K CA 0.194 56.468 56.287 -0.022 0.000 1.021 34 K CB 0.180 32.667 32.500 -0.022 0.000 0.808 34 K HN 0.198 nan 8.250 nan 0.000 0.505 35 K N 1.437 121.828 120.400 -0.015 0.000 2.144 35 K HA 0.328 4.648 4.320 0.000 0.000 0.270 35 K C -0.414 176.178 176.600 -0.013 0.000 1.005 35 K CA -0.493 55.788 56.287 -0.010 0.000 0.932 35 K CB 1.494 33.990 32.500 -0.006 0.000 1.021 35 K HN 0.187 nan 8.250 nan 0.000 0.462 36 A N 1.677 124.491 122.820 -0.012 0.000 2.462 36 A HA 0.041 4.361 4.320 0.000 0.000 0.243 36 A C 1.050 178.619 177.584 -0.025 0.000 1.076 36 A CA -0.140 51.888 52.037 -0.016 0.000 0.773 36 A CB 0.123 19.116 19.000 -0.012 0.000 1.010 36 A HN 0.836 nan 8.150 nan 0.000 0.493 37 T N 1.416 115.951 114.554 -0.032 0.000 2.699 37 T HA -0.186 4.164 4.350 0.000 0.000 0.268 37 T C 1.958 176.617 174.700 -0.069 0.000 1.036 37 T CA 1.888 63.962 62.100 -0.044 0.000 1.147 37 T CB -0.232 68.610 68.868 -0.043 0.000 0.862 37 T HN 0.761 nan 8.240 nan 0.000 0.446 38 K N 1.064 121.419 120.400 -0.076 0.000 1.977 38 K HA -0.243 4.077 4.320 0.000 0.000 0.218 38 K C 2.458 178.992 176.600 -0.109 0.000 1.051 38 K CA 1.937 58.151 56.287 -0.123 0.000 0.953 38 K CB -0.267 32.194 32.500 -0.067 0.000 0.727 38 K HN 0.163 nan 8.250 nan 0.000 0.445 39 R N 0.883 121.367 120.500 -0.025 0.000 2.159 39 R HA -0.235 4.105 4.340 0.000 0.000 0.249 39 R C 2.113 178.407 176.300 -0.010 0.000 1.136 39 R CA 2.597 58.703 56.100 0.010 0.000 0.951 39 R CB -0.162 30.141 30.300 0.005 0.000 0.876 39 R HN 0.243 nan 8.270 nan 0.000 0.440 40 K N -0.380 120.003 120.400 -0.029 0.000 2.097 40 K HA -0.156 4.164 4.320 0.000 0.000 0.205 40 K C 2.333 178.913 176.600 -0.034 0.000 1.050 40 K CA 1.479 57.751 56.287 -0.024 0.000 0.938 40 K CB -0.201 32.287 32.500 -0.020 0.000 0.718 40 K HN 0.235 nan 8.250 nan 0.000 0.442 41 R N 0.601 121.052 120.500 -0.082 0.000 2.115 41 R HA -0.132 4.208 4.340 0.000 0.000 0.230 41 R C 1.496 177.746 176.300 -0.083 0.000 1.111 41 R CA 1.520 57.555 56.100 -0.109 0.000 0.976 41 R CB -0.137 30.051 30.300 -0.186 0.000 0.870 41 R HN 0.397 nan 8.270 nan 0.000 0.445 42 H N -0.622 118.420 119.070 -0.046 0.000 2.529 42 H HA 0.033 4.589 4.556 0.000 0.000 0.277 42 H C 1.600 176.851 175.328 -0.128 0.000 0.999 42 H CA 0.697 56.702 56.048 -0.071 0.000 1.256 42 H CB 0.317 30.027 29.762 -0.087 0.000 1.402 42 H HN 0.175 nan 8.280 nan 0.000 0.566 43 L N -0.411 120.807 121.223 -0.007 0.000 2.446 43 L HA 0.011 4.351 4.340 0.000 0.000 0.219 43 L C 2.326 179.266 176.870 0.117 0.000 1.116 43 L CA 0.275 55.075 54.840 -0.067 0.000 0.844 43 L CB 0.012 42.049 42.059 -0.035 0.000 0.970 43 L HN 0.167 nan 8.230 nan 0.000 0.457 44 R N 0.502 121.051 120.500 0.082 0.000 2.082 44 R HA -0.063 4.277 4.340 0.000 0.000 0.234 44 R C -1.193 175.166 176.300 0.098 0.000 1.136 44 R CA 0.740 56.885 56.100 0.075 0.000 0.935 44 R CB -1.592 28.730 30.300 0.037 0.000 0.842 44 R HN 0.255 nan 8.270 nan 0.000 0.430 45 P HA -0.029 nan 4.420 nan 0.000 0.269 45 P C -0.503 176.820 177.300 0.038 0.000 1.217 45 P CA 0.425 63.569 63.100 0.073 0.000 0.783 45 P CB 0.526 32.279 31.700 0.088 0.000 0.898 46 K N 0.424 120.789 120.400 -0.058 0.000 2.462 46 K HA 0.627 4.947 4.320 0.000 0.000 0.257 46 K C 0.283 176.709 176.600 -0.290 0.000 1.062 46 K CA -0.229 55.935 56.287 -0.204 0.000 0.923 46 K CB -0.070 32.346 32.500 -0.140 0.000 1.210 46 K HN 0.721 nan 8.250 nan 0.000 0.502 47 A N 0.086 122.653 122.820 -0.421 0.000 2.599 47 A HA 0.448 4.768 4.320 0.000 0.000 0.294 47 A C -0.948 176.528 177.584 -0.180 0.000 1.055 47 A CA -0.820 51.005 52.037 -0.353 0.000 0.683 47 A CB 0.978 19.602 19.000 -0.628 0.000 1.278 47 A HN 0.417 nan 8.150 nan 0.000 0.412 48 M N 1.609 121.220 119.600 0.018 0.000 2.250 48 M HA 0.347 4.827 4.480 0.000 0.000 0.344 48 M C 0.469 176.939 176.300 0.283 0.000 1.150 48 M CA -0.374 55.017 55.300 0.152 0.000 1.147 48 M CB 1.012 33.674 32.600 0.104 0.000 1.498 48 M HN 0.931 nan 8.290 nan 0.000 0.461 49 V N 2.933 123.051 119.914 0.340 0.000 2.607 49 V HA 0.430 4.550 4.120 0.000 0.000 0.289 49 V C 0.357 176.545 176.094 0.156 0.000 1.053 49 V CA -0.383 62.079 62.300 0.271 0.000 0.996 49 V CB 1.313 33.282 31.823 0.244 0.000 0.995 49 V HN 1.038 nan 8.190 nan 0.000 0.476 50 S N 5.044 120.807 115.700 0.106 0.000 2.634 50 S HA 0.383 4.853 4.470 0.000 0.000 0.261 50 S C 0.793 175.419 174.600 0.043 0.000 1.271 50 S CA -0.422 57.822 58.200 0.074 0.000 0.985 50 S CB 0.762 64.000 63.200 0.063 0.000 0.968 50 S HN 0.795 nan 8.310 nan 0.000 0.568 51 K N 1.205 121.625 120.400 0.034 0.000 2.026 51 K HA 0.071 4.391 4.320 0.000 0.000 0.208 51 K C 2.259 178.861 176.600 0.003 0.000 1.048 51 K CA 1.671 57.971 56.287 0.021 0.000 0.929 51 K CB -1.275 31.236 32.500 0.018 0.000 0.713 51 K HN 0.784 nan 8.250 nan 0.000 0.439 52 G N 0.778 109.578 108.800 -0.001 0.000 2.432 52 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 52 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 52 G C 0.844 175.723 174.900 -0.035 0.000 1.135 52 G CA 1.074 46.166 45.100 -0.014 0.000 0.767 52 G HN 0.263 nan 8.290 nan 0.000 0.550 53 D N -0.206 120.169 120.400 -0.042 0.000 2.354 53 D HA 0.049 4.689 4.640 0.000 0.000 0.209 53 D C 2.218 178.435 176.300 -0.139 0.000 1.015 53 D CA -0.224 53.724 54.000 -0.088 0.000 0.867 53 D CB 0.245 40.998 40.800 -0.079 0.000 0.933 53 D HN 0.137 nan 8.370 nan 0.000 0.520 54 L N 1.573 122.746 121.223 -0.082 0.000 2.042 54 L HA -0.042 4.298 4.340 0.000 0.000 0.210 54 L C 2.295 179.092 176.870 -0.121 0.000 1.076 54 L CA 1.624 56.417 54.840 -0.080 0.000 0.749 54 L CB -1.059 41.007 42.059 0.011 0.000 0.893 54 L HN 0.054 nan 8.230 nan 0.000 0.432 55 G N -0.499 108.246 108.800 -0.090 0.000 2.480 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 55 G C 1.483 176.303 174.900 -0.134 0.000 1.200 55 G CA 0.960 46.006 45.100 -0.090 0.000 0.782 55 G HN 0.287 nan 8.290 nan 0.000 0.554 56 L N 0.546 121.679 121.223 -0.150 0.000 1.963 56 L HA -0.137 4.203 4.340 0.000 0.000 0.220 56 L C 3.206 179.910 176.870 -0.276 0.000 1.076 56 L CA 1.376 56.110 54.840 -0.177 0.000 0.772 56 L CB -1.644 40.317 42.059 -0.163 0.000 0.892 56 L HN 0.121 nan 8.230 nan 0.000 0.435 57 V N 0.402 120.054 119.914 -0.438 0.000 2.324 57 V HA -0.308 3.812 4.120 0.000 0.000 0.250 57 V C 2.559 178.307 176.094 -0.576 0.000 1.060 57 V CA 1.825 63.683 62.300 -0.736 0.000 1.042 57 V CB -0.366 30.720 31.823 -1.228 0.000 0.650 57 V HN 0.352 nan 8.190 nan 0.000 0.450 58 I N 0.211 120.552 120.570 -0.381 0.000 2.546 58 I HA -0.140 4.030 4.170 0.000 0.000 0.255 58 I C 2.502 178.534 176.117 -0.141 0.000 1.163 58 I CA 1.282 62.462 61.300 -0.200 0.000 1.457 58 I CB -0.666 37.301 38.000 -0.056 0.000 1.092 58 I HN 0.308 nan 8.210 nan 0.000 0.434 59 A N -0.100 122.632 122.820 -0.146 0.000 2.066 59 A HA -0.119 4.201 4.320 0.000 0.000 0.218 59 A C 2.272 179.798 177.584 -0.098 0.000 1.157 59 A CA 0.925 52.899 52.037 -0.104 0.000 0.670 59 A CB -0.740 18.205 19.000 -0.090 0.000 0.804 59 A HN 0.532 nan 8.150 nan 0.000 0.453 60 C N -1.092 118.125 119.300 -0.138 0.000 2.563 60 C HA 0.345 4.805 4.460 0.000 0.000 0.268 60 C C 0.883 175.835 174.990 -0.064 0.000 1.365 60 C CA -0.041 58.915 59.018 -0.102 0.000 1.754 60 C CB -1.083 26.573 27.740 -0.140 0.000 1.932 60 C HN 0.488 nan 8.230 nan 0.000 0.536 61 L N 1.633 122.806 121.223 -0.083 0.000 2.529 61 L HA 0.236 4.576 4.340 0.000 0.000 0.246 61 L C -1.612 175.273 176.870 0.025 0.000 1.394 61 L CA -0.791 54.054 54.840 0.008 0.000 0.906 61 L CB 0.608 42.684 42.059 0.028 0.000 1.170 61 L HN 0.016 nan 8.230 nan 0.000 0.501 62 P HA -0.109 nan 4.420 nan 0.000 0.233 62 P C 0.537 177.666 177.300 -0.286 0.000 1.167 62 P CA 1.065 64.056 63.100 -0.182 0.000 0.770 62 P CB 0.218 31.749 31.700 -0.282 0.000 0.837 63 Y N -0.621 119.703 120.300 0.041 0.000 2.557 63 Y HA 0.465 5.015 4.550 -0.000 0.000 0.247 63 Y C 1.593 177.528 175.900 0.057 0.000 1.164 63 Y CA -0.663 57.461 58.100 0.040 0.000 1.218 63 Y CB -0.092 38.386 38.460 0.031 0.000 1.210 63 Y HN -0.068 nan 8.280 nan 0.000 0.529 64 A N 0.000 122.934 122.820 0.191 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.149 52.037 0.187 0.000 0.836 64 A CB 0.000 19.182 19.000 0.304 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486