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 3df2_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 0.000 177.333 177.300 0.055 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 0.024 0.000 0.726 2 K N 1.185 121.623 120.400 0.064 0.000 2.412 2 K HA 0.311 4.631 4.320 0.000 0.000 0.281 2 K C 0.656 177.344 176.600 0.146 0.000 1.027 2 K CA -0.389 55.973 56.287 0.124 0.000 0.989 2 K CB 0.718 33.258 32.500 0.067 0.000 0.935 2 K HN 0.333 nan 8.250 nan 0.000 0.475 3 I N 3.466 124.187 120.570 0.252 0.000 2.815 3 I HA -0.107 4.063 4.170 0.000 0.000 0.291 3 I C 0.786 177.052 176.117 0.248 0.000 1.209 3 I CA 0.677 62.111 61.300 0.223 0.000 1.431 3 I CB 0.304 38.407 38.000 0.171 0.000 1.351 3 I HN 0.308 nan 8.210 nan 0.000 0.585 4 K N 4.591 125.068 120.400 0.128 0.000 2.211 4 K HA 0.239 4.559 4.320 0.000 0.000 0.275 4 K C -0.111 176.545 176.600 0.094 0.000 1.024 4 K CA -0.458 55.878 56.287 0.081 0.000 0.887 4 K CB 1.293 33.815 32.500 0.036 0.000 1.084 4 K HN 0.639 nan 8.250 nan 0.000 0.463 5 T N -1.237 113.377 114.554 0.100 0.000 2.794 5 T HA 0.126 4.476 4.350 0.000 0.000 0.296 5 T C 0.521 175.244 174.700 0.037 0.000 0.949 5 T CA -0.824 61.331 62.100 0.091 0.000 1.101 5 T CB 0.556 69.495 68.868 0.119 0.000 0.905 5 T HN 0.178 nan 8.240 nan 0.000 0.516 6 V N 5.594 125.517 119.914 0.014 0.000 2.450 6 V HA 0.008 4.128 4.120 0.000 0.000 0.264 6 V C 1.953 178.054 176.094 0.012 0.000 0.996 6 V CA -0.111 62.191 62.300 0.002 0.000 1.138 6 V CB -1.087 30.723 31.823 -0.022 0.000 1.051 6 V HN 0.833 nan 8.190 nan 0.000 0.470 7 R N 4.504 125.014 120.500 0.017 0.000 2.112 7 R HA -0.159 4.181 4.340 0.000 0.000 0.242 7 R C 2.335 178.653 176.300 0.030 0.000 1.137 7 R CA 2.065 58.178 56.100 0.022 0.000 0.944 7 R CB -1.153 29.156 30.300 0.014 0.000 0.857 7 R HN 0.775 nan 8.270 nan 0.000 0.435 8 G N -0.613 108.203 108.800 0.026 0.000 2.469 8 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 8 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 8 G C 1.501 176.439 174.900 0.062 0.000 1.150 8 G CA 1.125 46.245 45.100 0.034 0.000 0.763 8 G HN 0.499 nan 8.290 nan 0.000 0.561 9 A N 0.842 123.701 122.820 0.066 0.000 1.969 9 A HA 0.412 4.732 4.320 0.000 0.000 0.218 9 A C 2.646 180.348 177.584 0.197 0.000 1.169 9 A CA 1.833 53.946 52.037 0.127 0.000 0.635 9 A CB -0.494 18.500 19.000 -0.011 0.000 0.810 9 A HN 0.829 nan 8.150 nan 0.000 0.445 10 A N -0.385 122.497 122.820 0.103 0.000 2.239 10 A HA 0.032 4.352 4.320 0.000 0.000 0.209 10 A C 1.473 179.126 177.584 0.116 0.000 1.171 10 A CA 0.937 53.041 52.037 0.111 0.000 0.768 10 A CB -0.282 18.760 19.000 0.070 0.000 0.790 10 A HN 0.505 nan 8.150 nan 0.000 0.478 11 K N -0.728 119.730 120.400 0.097 0.000 2.576 11 K HA 0.277 4.597 4.320 0.000 0.000 0.209 11 K C 0.365 176.976 176.600 0.018 0.000 1.049 11 K CA -0.037 56.282 56.287 0.053 0.000 1.140 11 K CB 0.432 32.951 32.500 0.032 0.000 0.871 11 K HN 0.348 nan 8.250 nan 0.000 0.479 12 R N -0.803 119.709 120.500 0.020 0.000 2.580 12 R HA 0.223 4.563 4.340 0.000 0.000 0.285 12 R C -0.477 175.542 176.300 -0.468 0.000 0.947 12 R CA -0.099 55.866 56.100 -0.224 0.000 1.102 12 R CB 0.604 30.706 30.300 -0.329 0.000 1.696 12 R HN -0.055 nan 8.270 nan 0.000 0.506 13 F N 0.764 120.731 119.950 0.028 0.000 2.579 13 F HA 0.522 5.049 4.527 -0.000 0.000 0.324 13 F C -0.043 175.838 175.800 0.134 0.000 1.058 13 F CA -0.985 57.064 58.000 0.081 0.000 0.944 13 F CB 1.791 40.764 39.000 -0.046 0.000 1.245 13 F HN -0.390 nan 8.300 nan 0.000 0.477 14 K N 2.941 123.587 120.400 0.411 0.000 2.793 14 K HA 0.124 4.444 4.320 0.000 0.000 0.269 14 K C -1.056 175.711 176.600 0.279 0.000 1.124 14 K CA -0.524 55.936 56.287 0.288 0.000 1.074 14 K CB 1.223 33.814 32.500 0.152 0.000 1.322 14 K HN 0.786 nan 8.250 nan 0.000 0.532 15 K N 2.332 122.934 120.400 0.337 0.000 2.579 15 K HA -0.119 4.201 4.320 0.000 0.000 0.277 15 K C 0.395 176.966 176.600 -0.048 0.000 0.985 15 K CA 1.245 57.523 56.287 -0.014 0.000 1.088 15 K CB 0.424 32.911 32.500 -0.021 0.000 0.836 15 K HN 0.757 nan 8.250 nan 0.000 0.487 16 T N 0.198 114.668 114.554 -0.141 0.000 2.849 16 T HA 0.316 4.666 4.350 0.000 0.000 0.272 16 T C 1.395 176.042 174.700 -0.087 0.000 1.046 16 T CA -0.134 61.919 62.100 -0.079 0.000 0.983 16 T CB 0.767 69.593 68.868 -0.069 0.000 1.721 16 T HN 0.503 nan 8.240 nan 0.000 0.594 17 G N 0.328 109.089 108.800 -0.065 0.000 2.740 17 G HA2 0.277 4.237 3.960 0.000 0.000 0.208 17 G HA3 0.277 4.237 3.960 0.000 0.000 0.208 17 G C 0.318 175.174 174.900 -0.073 0.000 1.148 17 G CA 0.894 45.960 45.100 -0.056 0.000 0.795 17 G HN 1.108 nan 8.290 nan 0.000 0.526 18 K N -4.456 115.876 120.400 -0.113 0.000 2.410 18 K HA 0.518 4.838 4.320 0.000 0.000 0.261 18 K C 1.470 177.931 176.600 -0.232 0.000 0.847 18 K CA -0.163 56.046 56.287 -0.130 0.000 0.673 18 K CB -0.396 32.048 32.500 -0.094 0.000 1.377 18 K HN -0.071 nan 8.250 nan 0.000 0.330 19 G N 0.643 109.313 108.800 -0.218 0.000 2.599 19 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 19 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 19 G C 0.853 175.367 174.900 -0.642 0.000 1.193 19 G CA 0.995 45.899 45.100 -0.327 0.000 0.778 19 G HN 0.778 nan 8.290 nan 0.000 0.589 20 G N -1.109 107.484 108.800 -0.345 0.000 2.765 20 G HA2 0.193 4.153 3.960 0.000 0.000 0.230 20 G HA3 0.193 4.153 3.960 0.000 0.000 0.230 20 G C 0.134 174.752 174.900 -0.471 0.000 1.238 20 G CA 0.015 44.968 45.100 -0.244 0.000 0.854 20 G HN 0.227 nan 8.290 nan 0.000 0.579 21 F N -0.090 119.936 119.950 0.128 0.000 2.789 21 F HA 0.356 4.883 4.527 0.000 0.000 0.320 21 F C 0.920 176.816 175.800 0.160 0.000 1.079 21 F CA 0.097 58.201 58.000 0.173 0.000 1.205 21 F CB 0.008 39.181 39.000 0.290 0.000 1.046 21 F HN 0.601 nan 8.300 nan 0.000 0.586 22 K N 0.668 121.243 120.400 0.292 0.000 0.966 22 K HA -0.222 4.098 4.320 0.000 0.000 0.755 22 K C -0.726 175.928 176.600 0.089 0.000 2.509 22 K CA 1.333 57.673 56.287 0.088 0.000 1.659 22 K CB -0.374 32.133 32.500 0.010 0.000 2.774 22 K HN 0.673 nan 8.250 nan 0.000 0.188 23 H N -1.418 117.580 119.070 -0.121 0.000 2.849 23 H HA 0.542 5.098 4.556 0.000 0.000 0.271 23 H C -1.666 173.503 175.328 -0.263 0.000 1.461 23 H CA -1.157 54.741 56.048 -0.250 0.000 1.146 23 H CB 0.573 30.063 29.762 -0.454 0.000 1.834 23 H HN 0.390 nan 8.280 nan 0.000 0.555 24 K N 0.893 121.307 120.400 0.023 0.000 2.143 24 K HA 0.244 4.564 4.320 0.000 0.000 0.272 24 K C -0.677 175.986 176.600 0.105 0.000 1.001 24 K CA -0.558 55.722 56.287 -0.012 0.000 0.915 24 K CB 0.579 33.076 32.500 -0.006 0.000 1.047 24 K HN 0.669 nan 8.250 nan 0.000 0.458 25 H N 0.635 119.765 119.070 0.099 0.000 2.615 25 H HA 0.177 4.733 4.556 -0.000 0.000 0.363 25 H C 0.270 175.643 175.328 0.074 0.000 1.148 25 H CA -0.047 56.068 56.048 0.112 0.000 1.401 25 H CB 1.362 31.159 29.762 0.059 0.000 1.461 25 H HN 0.702 nan 8.280 nan 0.000 0.588 26 A N 1.905 124.859 122.820 0.224 0.000 2.260 26 A HA 0.123 4.443 4.320 0.000 0.000 0.278 26 A C 0.077 177.721 177.584 0.099 0.000 1.269 26 A CA -0.316 51.791 52.037 0.117 0.000 0.824 26 A CB -0.284 18.767 19.000 0.084 0.000 1.238 26 A HN 0.948 nan 8.150 nan 0.000 0.507 27 N N -2.234 116.508 118.700 0.069 0.000 2.666 27 N HA -0.085 4.655 4.740 0.000 0.000 0.274 27 N C -0.676 174.869 175.510 0.058 0.000 1.043 27 N CA 1.039 54.123 53.050 0.056 0.000 0.782 27 N CB -0.898 37.611 38.487 0.037 0.000 0.912 27 N HN 0.691 nan 8.380 nan 0.000 0.556 28 L N -0.933 120.330 121.223 0.066 0.000 3.584 28 L HA 0.259 4.599 4.340 0.000 0.000 0.354 28 L C 0.724 177.624 176.870 0.051 0.000 1.345 28 L CA 0.025 54.900 54.840 0.058 0.000 0.970 28 L CB 0.314 42.415 42.059 0.070 0.000 1.374 28 L HN 0.521 nan 8.230 nan 0.000 0.612 29 R N -2.844 117.693 120.500 0.061 0.000 2.658 29 R HA 0.288 4.628 4.340 0.000 0.000 0.223 29 R C -0.043 176.286 176.300 0.048 0.000 0.985 29 R CA -0.380 55.742 56.100 0.037 0.000 1.290 29 R CB 0.307 30.618 30.300 0.019 0.000 1.723 29 R HN 0.340 nan 8.270 nan 0.000 0.527 30 H N 2.862 121.937 119.070 0.009 0.000 2.539 30 H HA 0.454 5.010 4.556 -0.000 0.000 0.332 30 H C -0.223 175.108 175.328 0.005 0.000 1.031 30 H CA -0.469 55.583 56.048 0.006 0.000 1.206 30 H CB 1.242 31.007 29.762 0.006 0.000 1.446 30 H HN 0.263 nan 8.280 nan 0.000 0.496 31 I N 2.838 123.554 120.570 0.244 0.000 8.816 31 I HA -0.325 3.845 4.170 0.000 0.000 0.126 31 I C -1.338 174.819 176.117 0.067 0.000 1.837 31 I CA 0.855 62.226 61.300 0.117 0.000 2.079 31 I CB -0.471 37.563 38.000 0.057 0.000 3.855 31 I HN 0.793 nan 8.210 nan 0.000 0.182 32 L N 3.534 124.783 121.223 0.044 0.000 3.337 32 L HA 0.065 4.405 4.340 0.000 0.000 0.313 32 L C 1.793 178.672 176.870 0.014 0.000 1.071 32 L CA 0.620 55.476 54.840 0.027 0.000 1.192 32 L CB -0.246 41.829 42.059 0.026 0.000 1.895 32 L HN 0.852 nan 8.230 nan 0.000 0.596 33 T N 1.413 115.976 114.554 0.015 0.000 2.849 33 T HA -0.179 4.171 4.350 0.000 0.000 0.270 33 T C 1.442 176.144 174.700 0.003 0.000 1.066 33 T CA 2.066 64.170 62.100 0.008 0.000 1.130 33 T CB -0.032 68.841 68.868 0.009 0.000 0.864 33 T HN 0.441 nan 8.240 nan 0.000 0.481 34 K N 0.132 120.534 120.400 0.004 0.000 2.417 34 K HA 0.246 4.566 4.320 0.000 0.000 0.196 34 K C 0.354 176.951 176.600 -0.005 0.000 1.023 34 K CA -0.077 56.209 56.287 -0.001 0.000 1.122 34 K CB 0.386 32.886 32.500 -0.001 0.000 0.850 34 K HN 0.143 nan 8.250 nan 0.000 0.521 35 K N 1.426 121.824 120.400 -0.004 0.000 2.164 35 K HA 0.417 4.737 4.320 0.000 0.000 0.258 35 K C -0.583 176.006 176.600 -0.018 0.000 0.951 35 K CA -0.794 55.487 56.287 -0.009 0.000 0.844 35 K CB 1.790 34.288 32.500 -0.004 0.000 1.099 35 K HN 0.133 nan 8.250 nan 0.000 0.435 36 A N 1.788 124.591 122.820 -0.028 0.000 2.548 36 A HA -0.012 4.308 4.320 0.000 0.000 0.247 36 A C 1.504 179.060 177.584 -0.047 0.000 1.067 36 A CA 0.257 52.269 52.037 -0.040 0.000 0.757 36 A CB -0.213 18.755 19.000 -0.054 0.000 0.996 36 A HN 0.948 nan 8.150 nan 0.000 0.504 37 T N 1.240 115.768 114.554 -0.043 0.000 2.699 37 T HA -0.295 4.055 4.350 0.000 0.000 0.268 37 T C 1.747 176.406 174.700 -0.068 0.000 1.036 37 T CA 1.819 63.895 62.100 -0.041 0.000 1.147 37 T CB -0.370 68.479 68.868 -0.032 0.000 0.862 37 T HN 0.773 nan 8.240 nan 0.000 0.446 38 K N 1.287 121.622 120.400 -0.107 0.000 2.009 38 K HA -0.181 4.139 4.320 0.000 0.000 0.210 38 K C 2.718 179.157 176.600 -0.268 0.000 1.049 38 K CA 1.390 57.553 56.287 -0.207 0.000 0.929 38 K CB -0.354 32.007 32.500 -0.232 0.000 0.714 38 K HN 0.394 nan 8.250 nan 0.000 0.440 39 R N 0.939 121.330 120.500 -0.183 0.000 2.112 39 R HA -0.207 4.133 4.340 0.000 0.000 0.242 39 R C 2.082 178.341 176.300 -0.068 0.000 1.137 39 R CA 2.493 58.517 56.100 -0.127 0.000 0.944 39 R CB -0.135 30.122 30.300 -0.073 0.000 0.857 39 R HN 0.260 nan 8.270 nan 0.000 0.435 40 K N -0.146 120.227 120.400 -0.045 0.000 2.025 40 K HA -0.154 4.166 4.320 0.000 0.000 0.207 40 K C 2.264 178.874 176.600 0.017 0.000 1.049 40 K CA 1.268 57.550 56.287 -0.008 0.000 0.933 40 K CB -0.334 32.165 32.500 -0.002 0.000 0.714 40 K HN 0.188 nan 8.250 nan 0.000 0.438 41 R N 0.886 121.389 120.500 0.004 0.000 2.261 41 R HA -0.174 4.166 4.340 0.000 0.000 0.236 41 R C 1.454 177.850 176.300 0.160 0.000 1.141 41 R CA 1.446 57.576 56.100 0.050 0.000 1.001 41 R CB -0.096 30.214 30.300 0.017 0.000 0.866 41 R HN 0.486 nan 8.270 nan 0.000 0.468 42 H N -1.267 117.779 119.070 -0.039 0.000 2.582 42 H HA 0.090 4.646 4.556 -0.000 0.000 0.269 42 H C 1.474 176.736 175.328 -0.110 0.000 0.962 42 H CA 0.254 56.265 56.048 -0.061 0.000 1.230 42 H CB 0.474 30.188 29.762 -0.081 0.000 1.445 42 H HN 0.156 nan 8.280 nan 0.000 0.528 43 L N 0.214 121.441 121.223 0.007 0.000 2.591 43 L HA 0.067 4.407 4.340 0.000 0.000 0.228 43 L C 2.337 179.297 176.870 0.149 0.000 1.133 43 L CA 0.166 54.961 54.840 -0.075 0.000 0.880 43 L CB 0.039 42.063 42.059 -0.057 0.000 1.033 43 L HN 0.128 nan 8.230 nan 0.000 0.450 44 R N 0.831 121.398 120.500 0.112 0.000 2.062 44 R HA 0.015 4.355 4.340 0.000 0.000 0.229 44 R C -1.177 175.184 176.300 0.102 0.000 1.128 44 R CA 0.362 56.520 56.100 0.097 0.000 0.960 44 R CB -0.824 29.514 30.300 0.064 0.000 0.855 44 R HN 0.219 nan 8.270 nan 0.000 0.432 45 P HA 0.026 nan 4.420 nan 0.000 0.272 45 P C -1.219 176.103 177.300 0.036 0.000 1.240 45 P CA 0.259 63.395 63.100 0.060 0.000 0.791 45 P CB 0.557 32.280 31.700 0.039 0.000 0.978 46 K N 0.390 120.755 120.400 -0.059 0.000 2.174 46 K HA 0.633 4.953 4.320 0.000 0.000 0.275 46 K C 0.149 176.593 176.600 -0.260 0.000 1.015 46 K CA -0.505 55.666 56.287 -0.192 0.000 0.933 46 K CB 0.949 33.368 32.500 -0.135 0.000 1.025 46 K HN 0.591 nan 8.250 nan 0.000 0.463 47 A N 3.014 125.505 122.820 -0.548 0.000 2.350 47 A HA 0.720 5.040 4.320 0.000 0.000 0.318 47 A C -0.322 177.014 177.584 -0.414 0.000 1.132 47 A CA -0.841 50.927 52.037 -0.448 0.000 0.811 47 A CB 0.963 19.654 19.000 -0.515 0.000 1.313 47 A HN 0.576 nan 8.150 nan 0.000 0.454 48 M N 0.692 120.198 119.600 -0.156 0.000 2.267 48 M HA 0.330 4.810 4.480 0.000 0.000 0.303 48 M C 0.016 176.391 176.300 0.126 0.000 1.164 48 M CA -0.612 54.685 55.300 -0.005 0.000 1.060 48 M CB 0.946 33.559 32.600 0.021 0.000 1.455 48 M HN 0.379 nan 8.290 nan 0.000 0.483 49 V N 1.622 121.686 119.914 0.250 0.000 2.637 49 V HA 0.038 4.158 4.120 0.000 0.000 0.296 49 V C 1.333 177.546 176.094 0.198 0.000 1.046 49 V CA -0.052 62.439 62.300 0.317 0.000 1.066 49 V CB 0.745 32.807 31.823 0.398 0.000 0.968 49 V HN 1.059 nan 8.190 nan 0.000 0.483 50 S N 2.283 118.091 115.700 0.180 0.000 2.626 50 S HA -0.160 4.310 4.470 0.000 0.000 0.245 50 S C 1.378 176.035 174.600 0.095 0.000 0.973 50 S CA 0.662 58.936 58.200 0.123 0.000 0.959 50 S CB -0.581 62.686 63.200 0.112 0.000 0.762 50 S HN 0.869 nan 8.310 nan 0.000 0.539 51 K N 0.404 120.868 120.400 0.106 0.000 7.382 51 K HA -0.223 4.097 4.320 0.000 0.000 0.476 51 K C 1.404 178.042 176.600 0.063 0.000 0.371 51 K CA 1.902 58.238 56.287 0.082 0.000 1.942 51 K CB -2.056 30.480 32.500 0.059 0.000 0.717 51 K HN 0.480 nan 8.250 nan 0.000 0.835 52 G N -0.199 108.634 108.800 0.054 0.000 2.450 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 52 G C 1.051 175.970 174.900 0.033 0.000 1.130 52 G CA 1.483 46.606 45.100 0.039 0.000 0.760 52 G HN 0.492 nan 8.290 nan 0.000 0.557 53 D N -0.747 119.679 120.400 0.044 0.000 2.407 53 D HA 0.103 4.743 4.640 0.000 0.000 0.208 53 D C 2.240 178.543 176.300 0.006 0.000 1.083 53 D CA -0.357 53.657 54.000 0.023 0.000 0.844 53 D CB 0.467 41.289 40.800 0.036 0.000 0.967 53 D HN 0.175 nan 8.370 nan 0.000 0.506 54 L N 1.604 122.856 121.223 0.048 0.000 1.997 54 L HA -0.170 4.170 4.340 0.000 0.000 0.216 54 L C 2.243 179.113 176.870 -0.000 0.000 1.074 54 L CA 2.311 57.194 54.840 0.071 0.000 0.763 54 L CB -0.909 41.231 42.059 0.135 0.000 0.890 54 L HN 0.096 nan 8.230 nan 0.000 0.434 55 G N -0.505 108.297 108.800 0.003 0.000 2.649 55 G HA2 -0.372 3.588 3.960 0.000 0.000 0.220 55 G HA3 -0.372 3.588 3.960 0.000 0.000 0.220 55 G C 1.494 176.348 174.900 -0.077 0.000 1.189 55 G CA 1.444 46.531 45.100 -0.021 0.000 0.777 55 G HN 0.379 nan 8.290 nan 0.000 0.602 56 L N 0.553 121.719 121.223 -0.095 0.000 2.013 56 L HA -0.143 4.197 4.340 0.000 0.000 0.212 56 L C 3.238 179.958 176.870 -0.250 0.000 1.073 56 L CA 1.354 56.111 54.840 -0.138 0.000 0.753 56 L CB -1.072 40.917 42.059 -0.118 0.000 0.890 56 L HN 0.185 nan 8.230 nan 0.000 0.432 57 V N -0.051 119.635 119.914 -0.379 0.000 2.233 57 V HA -0.258 3.862 4.120 0.000 0.000 0.247 57 V C 1.614 177.349 176.094 -0.598 0.000 1.050 57 V CA 1.642 63.500 62.300 -0.736 0.000 1.010 57 V CB -0.799 30.392 31.823 -1.053 0.000 0.637 57 V HN 0.412 nan 8.190 nan 0.000 0.444 58 I N 0.531 120.901 120.570 -0.334 0.000 2.872 58 I HA 0.314 4.484 4.170 0.000 0.000 0.278 58 I C 0.943 176.999 176.117 -0.101 0.000 1.005 58 I CA 0.886 62.128 61.300 -0.097 0.000 2.196 58 I CB -0.863 37.202 38.000 0.108 0.000 1.438 58 I HN 0.263 nan 8.210 nan 0.000 0.935 59 A N -0.121 122.602 122.820 -0.161 0.000 2.011 59 A HA 0.100 4.420 4.320 0.000 0.000 0.170 59 A C 1.432 178.946 177.584 -0.116 0.000 1.938 59 A CA -0.063 51.905 52.037 -0.114 0.000 1.498 59 A CB -0.312 18.629 19.000 -0.099 0.000 1.619 59 A HN 0.500 nan 8.150 nan 0.000 0.343 60 C N 0.751 119.949 119.300 -0.171 0.000 2.618 60 C HA 0.429 4.889 4.460 0.000 0.000 0.264 60 C C 0.700 175.625 174.990 -0.108 0.000 1.334 60 C CA 0.574 59.510 59.018 -0.137 0.000 1.731 60 C CB -1.356 26.275 27.740 -0.182 0.000 1.852 60 C HN 0.487 nan 8.230 nan 0.000 0.566 61 L N -0.319 120.826 121.223 -0.130 0.000 2.783 61 L HA 0.252 4.592 4.340 0.000 0.000 0.265 61 L C -1.964 174.901 176.870 -0.008 0.000 1.398 61 L CA -1.087 53.722 54.840 -0.051 0.000 0.802 61 L CB 0.104 42.100 42.059 -0.105 0.000 1.126 61 L HN -0.119 nan 8.230 nan 0.000 0.529 62 P HA -0.190 nan 4.420 nan 0.000 0.216 62 P C 0.597 177.767 177.300 -0.216 0.000 1.150 62 P CA 1.580 64.596 63.100 -0.140 0.000 0.843 62 P CB -0.005 31.571 31.700 -0.206 0.000 0.787 63 Y N -1.337 118.973 120.300 0.017 0.000 2.596 63 Y HA 0.392 4.942 4.550 -0.000 0.000 0.316 63 Y C 1.412 177.340 175.900 0.046 0.000 1.156 63 Y CA -0.794 57.322 58.100 0.026 0.000 1.300 63 Y CB -0.910 37.561 38.460 0.018 0.000 1.130 63 Y HN -0.088 nan 8.280 nan 0.000 0.518 64 A N 0.000 122.911 122.820 0.151 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.143 52.037 0.177 0.000 0.836 64 A CB 0.000 19.158 19.000 0.263 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486