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 2qba_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 0.026 0.000 0.726 2 K N 0.904 121.343 120.400 0.065 0.000 2.322 2 K HA 0.410 4.730 4.320 0.000 0.000 0.283 2 K C 0.432 177.115 176.600 0.139 0.000 1.042 2 K CA -0.571 55.790 56.287 0.122 0.000 0.958 2 K CB 0.874 33.433 32.500 0.099 0.000 0.984 2 K HN 0.316 nan 8.250 nan 0.000 0.473 3 I N 3.972 124.668 120.570 0.210 0.000 2.662 3 I HA -0.081 4.089 4.170 0.000 0.000 0.285 3 I C 0.679 176.934 176.117 0.231 0.000 1.161 3 I CA 0.423 61.833 61.300 0.183 0.000 1.415 3 I CB 0.033 38.111 38.000 0.131 0.000 1.385 3 I HN 0.317 nan 8.210 nan 0.000 0.552 4 K N 4.922 125.392 120.400 0.117 0.000 2.249 4 K HA 0.217 4.537 4.320 0.000 0.000 0.280 4 K C 0.268 176.926 176.600 0.097 0.000 1.033 4 K CA -0.424 55.910 56.287 0.080 0.000 0.946 4 K CB 0.892 33.415 32.500 0.038 0.000 1.005 4 K HN 0.635 nan 8.250 nan 0.000 0.469 5 T N -1.678 112.931 114.554 0.093 0.000 2.817 5 T HA 0.138 4.488 4.350 0.000 0.000 0.293 5 T C 0.443 175.174 174.700 0.052 0.000 0.964 5 T CA -0.936 61.221 62.100 0.095 0.000 1.085 5 T CB 0.724 69.660 68.868 0.113 0.000 0.921 5 T HN 0.184 nan 8.240 nan 0.000 0.502 6 V N 5.514 125.451 119.914 0.039 0.000 2.399 6 V HA 0.024 4.144 4.120 0.000 0.000 0.245 6 V C 1.935 178.050 176.094 0.036 0.000 1.089 6 V CA -0.234 62.082 62.300 0.027 0.000 1.196 6 V CB -1.335 30.495 31.823 0.012 0.000 1.221 6 V HN 0.808 nan 8.190 nan 0.000 0.482 7 R N 4.227 124.746 120.500 0.032 0.000 2.196 7 R HA -0.231 4.109 4.340 0.000 0.000 0.244 7 R C 2.384 178.707 176.300 0.039 0.000 1.121 7 R CA 2.252 58.371 56.100 0.033 0.000 0.930 7 R CB -1.403 28.909 30.300 0.020 0.000 0.890 7 R HN 0.726 nan 8.270 nan 0.000 0.435 8 G N -0.646 108.173 108.800 0.032 0.000 2.547 8 G HA2 -0.304 3.656 3.960 0.000 0.000 0.221 8 G HA3 -0.304 3.656 3.960 0.000 0.000 0.221 8 G C 1.508 176.442 174.900 0.058 0.000 1.140 8 G CA 1.469 46.588 45.100 0.032 0.000 0.760 8 G HN 0.543 nan 8.290 nan 0.000 0.583 9 A N 0.773 123.644 122.820 0.085 0.000 1.929 9 A HA 0.444 4.764 4.320 0.000 0.000 0.216 9 A C 2.602 180.328 177.584 0.237 0.000 1.176 9 A CA 1.799 53.942 52.037 0.177 0.000 0.628 9 A CB -0.487 18.570 19.000 0.096 0.000 0.816 9 A HN 0.905 nan 8.150 nan 0.000 0.444 10 A N -0.657 122.245 122.820 0.136 0.000 2.252 10 A HA 0.105 4.425 4.320 0.000 0.000 0.207 10 A C 1.442 179.093 177.584 0.111 0.000 1.194 10 A CA 0.805 52.925 52.037 0.139 0.000 0.809 10 A CB -0.304 18.756 19.000 0.099 0.000 0.814 10 A HN 0.506 nan 8.150 nan 0.000 0.482 11 K N -0.985 119.461 120.400 0.077 0.000 2.413 11 K HA 0.219 4.539 4.320 0.000 0.000 0.204 11 K C 0.688 177.268 176.600 -0.032 0.000 1.041 11 K CA -0.019 56.284 56.287 0.026 0.000 1.082 11 K CB 0.606 33.113 32.500 0.012 0.000 0.871 11 K HN 0.349 nan 8.250 nan 0.000 0.535 12 R N -0.677 119.773 120.500 -0.084 0.000 2.544 12 R HA 0.242 4.582 4.340 0.000 0.000 0.303 12 R C -0.323 175.632 176.300 -0.575 0.000 0.939 12 R CA -0.044 55.846 56.100 -0.350 0.000 1.102 12 R CB 0.603 30.587 30.300 -0.527 0.000 1.440 12 R HN -0.083 nan 8.270 nan 0.000 0.532 13 F N 0.678 120.656 119.950 0.047 0.000 2.639 13 F HA 0.534 5.061 4.527 -0.000 0.000 0.339 13 F C -0.144 175.757 175.800 0.168 0.000 1.071 13 F CA -1.052 57.012 58.000 0.107 0.000 0.994 13 F CB 1.483 40.483 39.000 -0.000 0.000 1.341 13 F HN -0.403 nan 8.300 nan 0.000 0.498 14 K N 2.414 123.108 120.400 0.490 0.000 2.604 14 K HA 0.112 4.432 4.320 0.000 0.000 0.313 14 K C -1.367 175.382 176.600 0.248 0.000 1.206 14 K CA -0.490 55.989 56.287 0.320 0.000 1.059 14 K CB 1.409 34.009 32.500 0.167 0.000 1.363 14 K HN 0.766 nan 8.250 nan 0.000 0.494 15 K N 2.265 122.761 120.400 0.161 0.000 2.586 15 K HA -0.073 4.247 4.320 0.000 0.000 0.280 15 K C 0.495 177.008 176.600 -0.145 0.000 0.972 15 K CA 1.227 57.338 56.287 -0.292 0.000 1.040 15 K CB 0.446 32.753 32.500 -0.321 0.000 0.870 15 K HN 0.756 nan 8.250 nan 0.000 0.497 16 T N 0.093 114.531 114.554 -0.194 0.000 2.849 16 T HA 0.309 4.659 4.350 0.000 0.000 0.272 16 T C 1.534 176.175 174.700 -0.098 0.000 1.046 16 T CA -0.211 61.831 62.100 -0.097 0.000 0.983 16 T CB 0.495 69.324 68.868 -0.065 0.000 1.721 16 T HN 0.512 nan 8.240 nan 0.000 0.594 17 G N 0.741 109.502 108.800 -0.066 0.000 2.499 17 G HA2 0.028 3.988 3.960 0.000 0.000 0.221 17 G HA3 0.028 3.988 3.960 0.000 0.000 0.221 17 G C 0.501 175.358 174.900 -0.070 0.000 1.109 17 G CA 1.414 46.481 45.100 -0.055 0.000 0.749 17 G HN 1.053 nan 8.290 nan 0.000 0.568 18 K N -3.394 116.947 120.400 -0.098 0.000 1.998 18 K HA 0.657 4.977 4.320 0.000 0.000 0.250 18 K C 1.564 178.052 176.600 -0.187 0.000 0.935 18 K CA 0.002 56.224 56.287 -0.109 0.000 0.795 18 K CB -0.317 32.139 32.500 -0.072 0.000 1.581 18 K HN -0.080 nan 8.250 nan 0.000 0.493 19 G N 0.292 108.994 108.800 -0.164 0.000 2.545 19 G HA2 -0.152 3.808 3.960 0.000 0.000 0.222 19 G HA3 -0.152 3.808 3.960 0.000 0.000 0.222 19 G C 0.829 175.484 174.900 -0.409 0.000 1.126 19 G CA 0.991 45.954 45.100 -0.228 0.000 0.754 19 G HN 0.760 nan 8.290 nan 0.000 0.583 20 G N -1.324 107.339 108.800 -0.228 0.000 2.825 20 G HA2 0.242 4.202 3.960 0.000 0.000 0.241 20 G HA3 0.242 4.202 3.960 0.000 0.000 0.241 20 G C 0.210 174.886 174.900 -0.373 0.000 1.239 20 G CA -0.026 44.990 45.100 -0.139 0.000 0.859 20 G HN 0.164 nan 8.290 nan 0.000 0.598 21 F N -0.521 119.478 119.950 0.083 0.000 2.658 21 F HA 0.347 4.874 4.527 0.000 0.000 0.293 21 F C 0.856 176.756 175.800 0.166 0.000 0.986 21 F CA 0.403 58.487 58.000 0.140 0.000 1.182 21 F CB 0.079 39.198 39.000 0.198 0.000 0.965 21 F HN 0.567 nan 8.300 nan 0.000 0.659 22 K N 0.490 121.105 120.400 0.358 0.000 6.951 22 K HA -0.224 4.096 4.320 0.000 0.000 0.575 22 K C -0.885 175.830 176.600 0.192 0.000 2.580 22 K CA 1.005 57.391 56.287 0.165 0.000 2.030 22 K CB -0.439 32.090 32.500 0.049 0.000 2.303 22 K HN 0.663 nan 8.250 nan 0.000 0.183 23 H N -0.016 119.038 119.070 -0.027 0.000 3.590 23 H HA 0.663 5.219 4.556 0.000 0.000 0.318 23 H C -1.373 173.819 175.328 -0.228 0.000 1.648 23 H CA -1.033 54.911 56.048 -0.173 0.000 1.174 23 H CB 0.794 30.372 29.762 -0.307 0.000 1.702 23 H HN 0.378 nan 8.280 nan 0.000 0.713 24 K N 0.779 121.189 120.400 0.017 0.000 2.259 24 K HA 0.259 4.579 4.320 0.000 0.000 0.252 24 K C -0.977 175.669 176.600 0.078 0.000 0.936 24 K CA -0.724 55.527 56.287 -0.060 0.000 0.810 24 K CB 1.082 33.564 32.500 -0.029 0.000 1.143 24 K HN 0.682 nan 8.250 nan 0.000 0.427 25 H N 0.771 119.894 119.070 0.088 0.000 2.707 25 H HA 0.146 4.702 4.556 0.000 0.000 0.359 25 H C 0.353 175.728 175.328 0.078 0.000 1.113 25 H CA 0.091 56.203 56.048 0.107 0.000 1.422 25 H CB 1.230 31.022 29.762 0.050 0.000 1.443 25 H HN 0.710 nan 8.280 nan 0.000 0.591 26 A N 2.020 124.969 122.820 0.216 0.000 2.275 26 A HA 0.142 4.462 4.320 0.000 0.000 0.282 26 A C 0.178 177.820 177.584 0.098 0.000 1.275 26 A CA -0.246 51.859 52.037 0.115 0.000 0.842 26 A CB -0.298 18.751 19.000 0.081 0.000 1.280 26 A HN 0.967 nan 8.150 nan 0.000 0.508 27 N N -2.361 116.380 118.700 0.069 0.000 2.696 27 N HA -0.079 4.661 4.740 0.000 0.000 0.271 27 N C -0.687 174.859 175.510 0.061 0.000 0.997 27 N CA 1.152 54.235 53.050 0.055 0.000 0.801 27 N CB -1.097 37.410 38.487 0.034 0.000 0.913 27 N HN 0.794 nan 8.380 nan 0.000 0.557 28 L N -1.209 120.058 121.223 0.072 0.000 3.556 28 L HA 0.289 4.629 4.340 0.000 0.000 0.346 28 L C 0.590 177.497 176.870 0.062 0.000 1.340 28 L CA -0.063 54.818 54.840 0.067 0.000 0.962 28 L CB 0.385 42.492 42.059 0.080 0.000 1.384 28 L HN 0.547 nan 8.230 nan 0.000 0.615 29 R N -2.495 118.051 120.500 0.076 0.000 2.471 29 R HA 0.348 4.688 4.340 0.000 0.000 0.326 29 R C -0.159 176.199 176.300 0.098 0.000 0.875 29 R CA -0.417 55.720 56.100 0.062 0.000 1.102 29 R CB 0.088 30.411 30.300 0.038 0.000 1.749 29 R HN 0.357 nan 8.270 nan 0.000 0.487 30 H N 0.976 120.052 119.070 0.010 0.000 2.894 30 H HA 0.333 4.889 4.556 0.000 0.000 0.367 30 H C -0.589 174.743 175.328 0.007 0.000 1.144 30 H CA -0.910 55.142 56.048 0.008 0.000 1.180 30 H CB 2.046 31.812 29.762 0.007 0.000 1.758 30 H HN 0.147 nan 8.280 nan 0.000 0.541 31 I N 5.204 125.930 120.570 0.259 0.000 4.761 31 I HA -0.313 3.857 4.170 0.000 0.000 0.126 31 I C -0.915 175.226 176.117 0.040 0.000 1.165 31 I CA 0.867 62.204 61.300 0.062 0.000 2.667 31 I CB -0.226 37.716 38.000 -0.096 0.000 1.877 31 I HN 0.646 nan 8.210 nan 0.000 0.326 32 L N 4.667 125.919 121.223 0.048 0.000 2.803 32 L HA 0.058 4.398 4.340 0.000 0.000 0.246 32 L C 2.000 178.881 176.870 0.018 0.000 1.100 32 L CA 0.702 55.560 54.840 0.031 0.000 0.919 32 L CB -0.252 41.830 42.059 0.037 0.000 1.285 32 L HN 0.715 nan 8.230 nan 0.000 0.522 33 T N 1.664 116.230 114.554 0.019 0.000 2.737 33 T HA -0.211 4.139 4.350 0.000 0.000 0.269 33 T C 1.255 175.958 174.700 0.005 0.000 1.040 33 T CA 1.762 63.869 62.100 0.011 0.000 1.142 33 T CB -0.141 68.734 68.868 0.012 0.000 0.861 33 T HN 0.440 nan 8.240 nan 0.000 0.456 34 K N 0.925 121.327 120.400 0.002 0.000 2.827 34 K HA 0.355 4.675 4.320 0.000 0.000 0.222 34 K C -0.134 176.463 176.600 -0.004 0.000 1.114 34 K CA -0.242 56.043 56.287 -0.003 0.000 1.206 34 K CB 0.334 32.830 32.500 -0.006 0.000 1.035 34 K HN 0.162 nan 8.250 nan 0.000 0.464 35 K N 0.951 121.350 120.400 -0.002 0.000 2.378 35 K HA 0.427 4.747 4.320 0.000 0.000 0.252 35 K C -0.859 175.738 176.600 -0.006 0.000 0.931 35 K CA -0.975 55.310 56.287 -0.003 0.000 0.794 35 K CB 2.134 34.635 32.500 0.002 0.000 1.181 35 K HN 0.235 nan 8.250 nan 0.000 0.425 36 A N 1.728 124.542 122.820 -0.010 0.000 2.545 36 A HA -0.000 4.320 4.320 0.000 0.000 0.253 36 A C 1.477 179.047 177.584 -0.024 0.000 1.074 36 A CA 0.438 52.464 52.037 -0.018 0.000 0.760 36 A CB -0.298 18.689 19.000 -0.022 0.000 1.005 36 A HN 0.933 nan 8.150 nan 0.000 0.506 37 T N 1.292 115.829 114.554 -0.027 0.000 2.721 37 T HA -0.302 4.048 4.350 0.000 0.000 0.268 37 T C 1.730 176.398 174.700 -0.054 0.000 1.038 37 T CA 1.843 63.925 62.100 -0.030 0.000 1.145 37 T CB -0.355 68.495 68.868 -0.029 0.000 0.858 37 T HN 0.767 nan 8.240 nan 0.000 0.459 38 K N 1.387 121.739 120.400 -0.080 0.000 1.978 38 K HA -0.220 4.100 4.320 0.000 0.000 0.214 38 K C 2.681 179.191 176.600 -0.149 0.000 1.049 38 K CA 1.545 57.738 56.287 -0.157 0.000 0.939 38 K CB -0.432 31.974 32.500 -0.158 0.000 0.721 38 K HN 0.395 nan 8.250 nan 0.000 0.441 39 R N 0.984 121.444 120.500 -0.067 0.000 2.162 39 R HA -0.237 4.103 4.340 0.000 0.000 0.245 39 R C 2.183 178.496 176.300 0.021 0.000 1.129 39 R CA 2.734 58.836 56.100 0.003 0.000 0.940 39 R CB -0.253 30.048 30.300 0.002 0.000 0.875 39 R HN 0.294 nan 8.270 nan 0.000 0.437 40 K N -0.115 120.287 120.400 0.004 0.000 2.026 40 K HA -0.176 4.144 4.320 0.000 0.000 0.208 40 K C 2.287 178.905 176.600 0.030 0.000 1.048 40 K CA 1.414 57.712 56.287 0.018 0.000 0.929 40 K CB -0.381 32.127 32.500 0.013 0.000 0.713 40 K HN 0.220 nan 8.250 nan 0.000 0.439 41 R N 0.786 121.287 120.500 0.002 0.000 2.341 41 R HA -0.141 4.199 4.340 0.000 0.000 0.213 41 R C 1.287 177.629 176.300 0.070 0.000 1.082 41 R CA 1.225 57.328 56.100 0.006 0.000 1.017 41 R CB -0.076 30.194 30.300 -0.049 0.000 0.860 41 R HN 0.470 nan 8.270 nan 0.000 0.473 42 H N -1.314 117.739 119.070 -0.029 0.000 2.595 42 H HA 0.133 4.689 4.556 0.000 0.000 0.265 42 H C 1.382 176.655 175.328 -0.092 0.000 0.953 42 H CA 0.111 56.128 56.048 -0.052 0.000 1.197 42 H CB 0.534 30.251 29.762 -0.074 0.000 1.438 42 H HN 0.127 nan 8.280 nan 0.000 0.531 43 L N -0.019 121.229 121.223 0.042 0.000 2.592 43 L HA 0.094 4.434 4.340 0.000 0.000 0.227 43 L C 2.094 179.098 176.870 0.223 0.000 1.127 43 L CA 0.108 54.949 54.840 0.001 0.000 0.884 43 L CB 0.102 42.157 42.059 -0.008 0.000 1.065 43 L HN 0.161 nan 8.230 nan 0.000 0.457 44 R N 0.803 121.391 120.500 0.146 0.000 2.057 44 R HA 0.010 4.350 4.340 0.000 0.000 0.229 44 R C -1.185 175.182 176.300 0.112 0.000 1.136 44 R CA 0.464 56.632 56.100 0.113 0.000 0.952 44 R CB -1.366 28.977 30.300 0.072 0.000 0.848 44 R HN 0.274 nan 8.270 nan 0.000 0.430 45 P HA 0.025 nan 4.420 nan 0.000 0.269 45 P C -0.674 176.640 177.300 0.024 0.000 1.215 45 P CA 0.216 63.357 63.100 0.068 0.000 0.780 45 P CB 0.627 32.369 31.700 0.071 0.000 0.898 46 K N 0.845 121.207 120.400 -0.063 0.000 2.132 46 K HA 0.621 4.941 4.320 0.000 0.000 0.240 46 K C 0.225 176.679 176.600 -0.242 0.000 1.036 46 K CA -0.364 55.805 56.287 -0.197 0.000 0.888 46 K CB 0.081 32.502 32.500 -0.131 0.000 1.071 46 K HN 0.695 nan 8.250 nan 0.000 0.502 47 A N 1.126 123.697 122.820 -0.415 0.000 2.540 47 A HA 0.461 4.781 4.320 0.000 0.000 0.297 47 A C -0.636 176.773 177.584 -0.291 0.000 1.056 47 A CA -0.871 50.973 52.037 -0.321 0.000 0.700 47 A CB 0.849 19.656 19.000 -0.320 0.000 1.280 47 A HN 0.459 nan 8.150 nan 0.000 0.398 48 M N 1.736 121.292 119.600 -0.073 0.000 2.240 48 M HA 0.213 4.693 4.480 0.000 0.000 0.317 48 M C 0.867 177.262 176.300 0.160 0.000 1.087 48 M CA -0.087 55.249 55.300 0.059 0.000 1.176 48 M CB -0.056 32.581 32.600 0.062 0.000 1.439 48 M HN 0.986 nan 8.290 nan 0.000 0.452 49 V N 0.718 120.808 119.914 0.294 0.000 2.715 49 V HA 0.143 4.263 4.120 0.000 0.000 0.299 49 V C 1.267 177.478 176.094 0.196 0.000 1.054 49 V CA -0.094 62.405 62.300 0.333 0.000 1.077 49 V CB 0.386 32.396 31.823 0.311 0.000 0.972 49 V HN 1.008 nan 8.190 nan 0.000 0.484 50 S N 1.039 116.841 115.700 0.171 0.000 2.547 50 S HA -0.263 4.207 4.470 0.000 0.000 0.255 50 S C 1.381 176.029 174.600 0.080 0.000 0.977 50 S CA 1.177 59.443 58.200 0.111 0.000 0.960 50 S CB -0.980 62.275 63.200 0.092 0.000 0.746 50 S HN 1.363 nan 8.310 nan 0.000 0.532 51 K N -0.258 120.193 120.400 0.085 0.000 3.596 51 K HA -0.183 4.137 4.320 0.000 0.000 0.295 51 K C 1.081 177.706 176.600 0.041 0.000 1.230 51 K CA 1.441 57.767 56.287 0.064 0.000 1.029 51 K CB -1.853 30.679 32.500 0.054 0.000 1.303 51 K HN 0.555 nan 8.250 nan 0.000 0.442 52 G N -0.466 108.356 108.800 0.036 0.000 2.441 52 G HA2 -0.085 3.875 3.960 0.000 0.000 0.212 52 G HA3 -0.085 3.875 3.960 0.000 0.000 0.212 52 G C 0.892 175.795 174.900 0.005 0.000 1.164 52 G CA 0.743 45.855 45.100 0.020 0.000 0.811 52 G HN 0.364 nan 8.290 nan 0.000 0.535 53 D N 0.191 120.592 120.400 0.001 0.000 2.349 53 D HA 0.060 4.700 4.640 0.000 0.000 0.214 53 D C 2.223 178.481 176.300 -0.070 0.000 1.063 53 D CA -0.309 53.673 54.000 -0.030 0.000 0.847 53 D CB 0.702 41.486 40.800 -0.026 0.000 0.933 53 D HN 0.154 nan 8.370 nan 0.000 0.513 54 L N 1.917 123.117 121.223 -0.038 0.000 2.034 54 L HA -0.163 4.177 4.340 0.000 0.000 0.217 54 L C 2.242 179.060 176.870 -0.088 0.000 1.077 54 L CA 2.192 57.003 54.840 -0.048 0.000 0.769 54 L CB -1.065 41.025 42.059 0.051 0.000 0.890 54 L HN 0.092 nan 8.230 nan 0.000 0.435 55 G N -0.809 107.960 108.800 -0.050 0.000 2.503 55 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 55 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 55 G C 1.485 176.326 174.900 -0.098 0.000 1.131 55 G CA 1.309 46.377 45.100 -0.054 0.000 0.756 55 G HN 0.416 nan 8.290 nan 0.000 0.572 56 L N 0.231 121.378 121.223 -0.128 0.000 2.044 56 L HA 0.019 4.359 4.340 0.000 0.000 0.205 56 L C 3.120 179.831 176.870 -0.264 0.000 1.075 56 L CA 0.795 55.541 54.840 -0.156 0.000 0.747 56 L CB -0.852 41.128 42.059 -0.133 0.000 0.903 56 L HN 0.104 nan 8.230 nan 0.000 0.435 57 V N 0.024 119.682 119.914 -0.426 0.000 2.287 57 V HA -0.258 3.862 4.120 0.000 0.000 0.248 57 V C 1.732 177.452 176.094 -0.623 0.000 1.053 57 V CA 1.449 63.283 62.300 -0.777 0.000 1.027 57 V CB -0.630 30.428 31.823 -1.276 0.000 0.646 57 V HN 0.354 nan 8.190 nan 0.000 0.447 58 I N 0.246 120.588 120.570 -0.379 0.000 3.539 58 I HA 0.207 4.377 4.170 0.000 0.000 0.297 58 I C 1.211 177.266 176.117 -0.103 0.000 1.284 58 I CA 0.683 61.902 61.300 -0.135 0.000 1.355 58 I CB -0.674 37.357 38.000 0.050 0.000 1.144 58 I HN 0.278 nan 8.210 nan 0.000 0.495 59 A N -0.561 122.170 122.820 -0.147 0.000 1.999 59 A HA 0.108 4.428 4.320 0.000 0.000 0.190 59 A C 1.640 179.174 177.584 -0.085 0.000 1.737 59 A CA 0.042 52.021 52.037 -0.096 0.000 1.257 59 A CB -0.139 18.806 19.000 -0.090 0.000 1.401 59 A HN 0.513 nan 8.150 nan 0.000 0.430 60 C N 0.454 119.678 119.300 -0.125 0.000 2.594 60 C HA 0.411 4.871 4.460 0.000 0.000 0.265 60 C C 0.760 175.722 174.990 -0.047 0.000 1.351 60 C CA 0.168 59.136 59.018 -0.082 0.000 1.744 60 C CB -1.227 26.449 27.740 -0.106 0.000 1.890 60 C HN 0.473 nan 8.230 nan 0.000 0.551 61 L N 0.465 121.646 121.223 -0.070 0.000 2.732 61 L HA 0.248 4.588 4.340 0.000 0.000 0.246 61 L C -1.993 174.907 176.870 0.050 0.000 1.407 61 L CA -1.167 53.682 54.840 0.015 0.000 0.861 61 L CB 0.174 42.229 42.059 -0.006 0.000 1.161 61 L HN -0.075 nan 8.230 nan 0.000 0.510 62 P HA -0.174 nan 4.420 nan 0.000 0.218 62 P C 0.559 177.747 177.300 -0.187 0.000 1.146 62 P CA 1.548 64.599 63.100 -0.080 0.000 0.813 62 P CB 0.016 31.658 31.700 -0.098 0.000 0.778 63 Y N -1.623 118.700 120.300 0.038 0.000 2.625 63 Y HA 0.437 4.987 4.550 0.000 0.000 0.285 63 Y C 1.433 177.372 175.900 0.065 0.000 1.168 63 Y CA -0.840 57.285 58.100 0.042 0.000 1.250 63 Y CB -0.705 37.774 38.460 0.032 0.000 1.130 63 Y HN -0.110 nan 8.280 nan 0.000 0.526 64 A N 0.000 122.933 122.820 0.188 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.170 52.037 0.221 0.000 0.836 64 A CB 0.000 19.230 19.000 0.383 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486