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 2qbc_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 63.120 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 1.018 121.457 120.400 0.066 0.000 2.298 2 K HA 0.397 4.717 4.320 0.000 0.000 0.280 2 K C 0.461 177.146 176.600 0.142 0.000 1.032 2 K CA -0.554 55.808 56.287 0.125 0.000 0.958 2 K CB 0.860 33.423 32.500 0.107 0.000 0.978 2 K HN 0.320 nan 8.250 nan 0.000 0.472 3 I N 3.929 124.624 120.570 0.209 0.000 2.662 3 I HA -0.085 4.085 4.170 0.000 0.000 0.285 3 I C 0.686 176.943 176.117 0.232 0.000 1.161 3 I CA 0.434 61.842 61.300 0.180 0.000 1.415 3 I CB 0.039 38.112 38.000 0.120 0.000 1.385 3 I HN 0.319 nan 8.210 nan 0.000 0.552 4 K N 4.933 125.405 120.400 0.119 0.000 2.249 4 K HA 0.218 4.538 4.320 0.000 0.000 0.280 4 K C 0.250 176.909 176.600 0.098 0.000 1.033 4 K CA -0.425 55.912 56.287 0.083 0.000 0.946 4 K CB 0.879 33.403 32.500 0.040 0.000 1.005 4 K HN 0.635 nan 8.250 nan 0.000 0.469 5 T N -1.678 112.934 114.554 0.095 0.000 2.817 5 T HA 0.139 4.489 4.350 0.000 0.000 0.293 5 T C 0.450 175.181 174.700 0.051 0.000 0.964 5 T CA -0.940 61.217 62.100 0.095 0.000 1.085 5 T CB 0.719 69.654 68.868 0.113 0.000 0.921 5 T HN 0.186 nan 8.240 nan 0.000 0.502 6 V N 5.445 125.381 119.914 0.037 0.000 2.399 6 V HA 0.019 4.139 4.120 0.000 0.000 0.245 6 V C 1.942 178.056 176.094 0.034 0.000 1.089 6 V CA -0.228 62.086 62.300 0.025 0.000 1.196 6 V CB -1.348 30.480 31.823 0.009 0.000 1.221 6 V HN 0.805 nan 8.190 nan 0.000 0.482 7 R N 4.239 124.757 120.500 0.030 0.000 2.168 7 R HA -0.226 4.114 4.340 0.000 0.000 0.242 7 R C 2.381 178.703 176.300 0.037 0.000 1.123 7 R CA 2.238 58.357 56.100 0.031 0.000 0.928 7 R CB -1.386 28.925 30.300 0.019 0.000 0.873 7 R HN 0.727 nan 8.270 nan 0.000 0.434 8 G N -0.661 108.157 108.800 0.030 0.000 2.503 8 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 8 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 8 G C 1.500 176.432 174.900 0.054 0.000 1.131 8 G CA 1.399 46.516 45.100 0.030 0.000 0.756 8 G HN 0.538 nan 8.290 nan 0.000 0.572 9 A N 0.727 123.596 122.820 0.081 0.000 1.968 9 A HA 0.460 4.780 4.320 0.000 0.000 0.217 9 A C 2.575 180.296 177.584 0.228 0.000 1.169 9 A CA 1.744 53.884 52.037 0.171 0.000 0.638 9 A CB -0.436 18.620 19.000 0.094 0.000 0.812 9 A HN 0.874 nan 8.150 nan 0.000 0.446 10 A N -0.627 122.270 122.820 0.129 0.000 2.252 10 A HA 0.122 4.442 4.320 0.000 0.000 0.207 10 A C 1.407 179.054 177.584 0.104 0.000 1.194 10 A CA 0.742 52.857 52.037 0.130 0.000 0.809 10 A CB -0.294 18.762 19.000 0.092 0.000 0.814 10 A HN 0.498 nan 8.150 nan 0.000 0.482 11 K N -0.960 119.482 120.400 0.071 0.000 2.438 11 K HA 0.224 4.544 4.320 0.000 0.000 0.205 11 K C 0.657 177.236 176.600 -0.036 0.000 1.033 11 K CA -0.026 56.274 56.287 0.022 0.000 1.089 11 K CB 0.622 33.127 32.500 0.010 0.000 0.857 11 K HN 0.344 nan 8.250 nan 0.000 0.522 12 R N -0.673 119.775 120.500 -0.088 0.000 2.544 12 R HA 0.244 4.584 4.340 0.000 0.000 0.303 12 R C -0.323 175.635 176.300 -0.570 0.000 0.939 12 R CA -0.048 55.843 56.100 -0.349 0.000 1.102 12 R CB 0.598 30.585 30.300 -0.523 0.000 1.440 12 R HN -0.082 nan 8.270 nan 0.000 0.532 13 F N 0.687 120.661 119.950 0.040 0.000 2.639 13 F HA 0.538 5.065 4.527 0.000 0.000 0.339 13 F C -0.147 175.748 175.800 0.158 0.000 1.071 13 F CA -1.046 57.011 58.000 0.095 0.000 0.994 13 F CB 1.469 40.455 39.000 -0.024 0.000 1.341 13 F HN -0.404 nan 8.300 nan 0.000 0.498 14 K N 2.396 123.089 120.400 0.489 0.000 2.604 14 K HA 0.105 4.425 4.320 0.000 0.000 0.313 14 K C -1.375 175.388 176.600 0.271 0.000 1.206 14 K CA -0.483 56.001 56.287 0.328 0.000 1.059 14 K CB 1.385 33.989 32.500 0.172 0.000 1.363 14 K HN 0.764 nan 8.250 nan 0.000 0.494 15 K N 2.270 122.795 120.400 0.209 0.000 2.586 15 K HA -0.070 4.250 4.320 0.000 0.000 0.280 15 K C 0.504 177.030 176.600 -0.124 0.000 0.972 15 K CA 1.228 57.370 56.287 -0.241 0.000 1.040 15 K CB 0.448 32.783 32.500 -0.276 0.000 0.870 15 K HN 0.753 nan 8.250 nan 0.000 0.497 16 T N 0.093 114.539 114.554 -0.181 0.000 2.849 16 T HA 0.306 4.656 4.350 0.000 0.000 0.272 16 T C 1.534 176.177 174.700 -0.093 0.000 1.046 16 T CA -0.207 61.838 62.100 -0.091 0.000 0.983 16 T CB 0.467 69.297 68.868 -0.063 0.000 1.721 16 T HN 0.512 nan 8.240 nan 0.000 0.594 17 G N 0.738 109.500 108.800 -0.064 0.000 2.499 17 G HA2 0.037 3.997 3.960 0.000 0.000 0.221 17 G HA3 0.037 3.997 3.960 0.000 0.000 0.221 17 G C 0.493 175.351 174.900 -0.070 0.000 1.109 17 G CA 1.398 46.465 45.100 -0.054 0.000 0.749 17 G HN 1.052 nan 8.290 nan 0.000 0.568 18 K N -3.425 116.915 120.400 -0.099 0.000 1.998 18 K HA 0.655 4.975 4.320 0.000 0.000 0.250 18 K C 1.549 178.034 176.600 -0.192 0.000 0.935 18 K CA 0.000 56.220 56.287 -0.112 0.000 0.795 18 K CB -0.305 32.149 32.500 -0.076 0.000 1.581 18 K HN -0.077 nan 8.250 nan 0.000 0.493 19 G N 0.293 108.989 108.800 -0.174 0.000 2.547 19 G HA2 -0.159 3.801 3.960 0.000 0.000 0.221 19 G HA3 -0.159 3.801 3.960 0.000 0.000 0.221 19 G C 0.829 175.462 174.900 -0.444 0.000 1.140 19 G CA 1.007 45.958 45.100 -0.247 0.000 0.760 19 G HN 0.766 nan 8.290 nan 0.000 0.583 20 G N -1.325 107.322 108.800 -0.255 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 0.216 174.872 174.900 -0.407 0.000 1.239 20 G CA -0.028 44.968 45.100 -0.173 0.000 0.859 20 G HN 0.169 nan 8.290 nan 0.000 0.598 21 F N -0.477 119.523 119.950 0.082 0.000 2.577 21 F HA 0.348 4.875 4.527 0.000 0.000 0.282 21 F C 0.867 176.768 175.800 0.168 0.000 0.957 21 F CA 0.395 58.479 58.000 0.140 0.000 1.168 21 F CB 0.115 39.233 39.000 0.197 0.000 0.958 21 F HN 0.561 nan 8.300 nan 0.000 0.702 22 K N 0.482 121.098 120.400 0.360 0.000 6.951 22 K HA -0.225 4.095 4.320 0.000 0.000 0.575 22 K C -0.889 175.827 176.600 0.193 0.000 2.580 22 K CA 0.984 57.371 56.287 0.167 0.000 2.030 22 K CB -0.438 32.092 32.500 0.050 0.000 2.303 22 K HN 0.664 nan 8.250 nan 0.000 0.183 23 H N 0.039 119.093 119.070 -0.027 0.000 3.681 23 H HA 0.666 5.222 4.556 0.000 0.000 0.332 23 H C -1.348 173.844 175.328 -0.227 0.000 1.668 23 H CA -1.027 54.917 56.048 -0.174 0.000 1.170 23 H CB 0.792 30.368 29.762 -0.311 0.000 1.645 23 H HN 0.371 nan 8.280 nan 0.000 0.703 24 K N 0.785 121.191 120.400 0.009 0.000 2.270 24 K HA 0.257 4.577 4.320 0.000 0.000 0.255 24 K C -0.992 175.651 176.600 0.072 0.000 0.936 24 K CA -0.725 55.523 56.287 -0.065 0.000 0.809 24 K CB 1.101 33.583 32.500 -0.031 0.000 1.131 24 K HN 0.683 nan 8.250 nan 0.000 0.427 25 H N 0.805 119.924 119.070 0.083 0.000 2.707 25 H HA 0.141 4.697 4.556 0.000 0.000 0.359 25 H C 0.373 175.747 175.328 0.077 0.000 1.113 25 H CA 0.112 56.223 56.048 0.104 0.000 1.422 25 H CB 1.226 31.017 29.762 0.048 0.000 1.443 25 H HN 0.712 nan 8.280 nan 0.000 0.591 26 A N 2.076 125.026 122.820 0.216 0.000 2.336 26 A HA 0.131 4.451 4.320 0.000 0.000 0.278 26 A C 0.182 177.825 177.584 0.098 0.000 1.371 26 A CA -0.241 51.865 52.037 0.115 0.000 0.842 26 A CB -0.315 18.735 19.000 0.082 0.000 1.363 26 A HN 0.965 nan 8.150 nan 0.000 0.517 27 N N -2.338 116.404 118.700 0.069 0.000 2.696 27 N HA -0.076 4.664 4.740 0.000 0.000 0.271 27 N C -0.675 174.872 175.510 0.061 0.000 0.997 27 N CA 1.149 54.233 53.050 0.056 0.000 0.801 27 N CB -1.056 37.452 38.487 0.034 0.000 0.913 27 N HN 0.791 nan 8.380 nan 0.000 0.557 28 L N -1.229 120.038 121.223 0.072 0.000 3.556 28 L HA 0.280 4.620 4.340 0.000 0.000 0.346 28 L C 0.581 177.489 176.870 0.062 0.000 1.340 28 L CA -0.064 54.816 54.840 0.067 0.000 0.962 28 L CB 0.398 42.504 42.059 0.079 0.000 1.384 28 L HN 0.547 nan 8.230 nan 0.000 0.615 29 R N -2.450 118.096 120.500 0.076 0.000 2.471 29 R HA 0.357 4.697 4.340 0.000 0.000 0.326 29 R C -0.152 176.206 176.300 0.097 0.000 0.875 29 R CA -0.417 55.720 56.100 0.062 0.000 1.102 29 R CB 0.101 30.423 30.300 0.037 0.000 1.749 29 R HN 0.358 nan 8.270 nan 0.000 0.487 30 H N 0.921 119.997 119.070 0.010 0.000 2.930 30 H HA 0.327 4.883 4.556 -0.000 0.000 0.371 30 H C -0.604 174.728 175.328 0.007 0.000 1.169 30 H CA -0.926 55.126 56.048 0.007 0.000 1.157 30 H CB 2.064 31.830 29.762 0.007 0.000 1.789 30 H HN 0.144 nan 8.280 nan 0.000 0.547 31 I N 5.149 125.874 120.570 0.259 0.000 4.761 31 I HA -0.315 3.855 4.170 0.000 0.000 0.126 31 I C -0.904 175.237 176.117 0.040 0.000 1.165 31 I CA 0.870 62.207 61.300 0.062 0.000 2.667 31 I CB -0.224 37.718 38.000 -0.097 0.000 1.877 31 I HN 0.638 nan 8.210 nan 0.000 0.326 32 L N 4.653 125.904 121.223 0.047 0.000 2.803 32 L HA 0.054 4.394 4.340 0.000 0.000 0.246 32 L C 2.006 178.887 176.870 0.018 0.000 1.100 32 L CA 0.711 55.569 54.840 0.031 0.000 0.919 32 L CB -0.316 41.766 42.059 0.037 0.000 1.285 32 L HN 0.713 nan 8.230 nan 0.000 0.522 33 T N 1.701 116.266 114.554 0.019 0.000 2.721 33 T HA -0.219 4.131 4.350 0.000 0.000 0.268 33 T C 1.258 175.961 174.700 0.005 0.000 1.038 33 T CA 1.825 63.932 62.100 0.011 0.000 1.145 33 T CB -0.154 68.722 68.868 0.012 0.000 0.858 33 T HN 0.439 nan 8.240 nan 0.000 0.459 34 K N 0.909 121.311 120.400 0.002 0.000 2.862 34 K HA 0.346 4.666 4.320 0.000 0.000 0.229 34 K C -0.112 176.486 176.600 -0.004 0.000 1.107 34 K CA -0.223 56.062 56.287 -0.003 0.000 1.222 34 K CB 0.323 32.819 32.500 -0.006 0.000 1.067 34 K HN 0.166 nan 8.250 nan 0.000 0.464 35 K N 0.940 121.339 120.400 -0.002 0.000 2.371 35 K HA 0.429 4.749 4.320 0.000 0.000 0.251 35 K C -0.856 175.740 176.600 -0.006 0.000 0.934 35 K CA -0.977 55.308 56.287 -0.003 0.000 0.798 35 K CB 2.131 34.632 32.500 0.002 0.000 1.204 35 K HN 0.230 nan 8.250 nan 0.000 0.427 36 A N 1.690 124.504 122.820 -0.010 0.000 2.545 36 A HA 0.004 4.324 4.320 0.000 0.000 0.253 36 A C 1.469 179.039 177.584 -0.024 0.000 1.074 36 A CA 0.410 52.436 52.037 -0.018 0.000 0.760 36 A CB -0.279 18.708 19.000 -0.021 0.000 1.005 36 A HN 0.932 nan 8.150 nan 0.000 0.506 37 T N 1.305 115.843 114.554 -0.027 0.000 2.721 37 T HA -0.302 4.048 4.350 0.000 0.000 0.268 37 T C 1.735 176.403 174.700 -0.054 0.000 1.038 37 T CA 1.826 63.907 62.100 -0.031 0.000 1.145 37 T CB -0.361 68.489 68.868 -0.030 0.000 0.858 37 T HN 0.771 nan 8.240 nan 0.000 0.459 38 K N 1.441 121.792 120.400 -0.081 0.000 1.969 38 K HA -0.229 4.091 4.320 0.000 0.000 0.216 38 K C 2.671 179.182 176.600 -0.148 0.000 1.048 38 K CA 1.576 57.768 56.287 -0.158 0.000 0.948 38 K CB -0.442 31.964 32.500 -0.157 0.000 0.726 38 K HN 0.392 nan 8.250 nan 0.000 0.442 39 R N 0.986 121.446 120.500 -0.066 0.000 2.162 39 R HA -0.241 4.099 4.340 0.000 0.000 0.245 39 R C 2.185 178.497 176.300 0.021 0.000 1.129 39 R CA 2.759 58.862 56.100 0.005 0.000 0.940 39 R CB -0.267 30.035 30.300 0.003 0.000 0.875 39 R HN 0.304 nan 8.270 nan 0.000 0.437 40 K N -0.116 120.286 120.400 0.003 0.000 2.026 40 K HA -0.177 4.143 4.320 0.000 0.000 0.208 40 K C 2.292 178.909 176.600 0.028 0.000 1.048 40 K CA 1.434 57.731 56.287 0.016 0.000 0.929 40 K CB -0.388 32.119 32.500 0.012 0.000 0.713 40 K HN 0.225 nan 8.250 nan 0.000 0.439 41 R N 0.794 121.294 120.500 0.000 0.000 2.355 41 R HA -0.144 4.196 4.340 0.000 0.000 0.219 41 R C 1.304 177.643 176.300 0.065 0.000 1.107 41 R CA 1.243 57.345 56.100 0.003 0.000 1.021 41 R CB -0.081 30.188 30.300 -0.052 0.000 0.852 41 R HN 0.470 nan 8.270 nan 0.000 0.475 42 H N -1.301 117.750 119.070 -0.031 0.000 2.582 42 H HA 0.131 4.687 4.556 0.000 0.000 0.269 42 H C 1.396 176.664 175.328 -0.100 0.000 0.962 42 H CA 0.125 56.139 56.048 -0.056 0.000 1.230 42 H CB 0.525 30.240 29.762 -0.077 0.000 1.445 42 H HN 0.129 nan 8.280 nan 0.000 0.528 43 L N -0.021 121.222 121.223 0.033 0.000 2.592 43 L HA 0.090 4.430 4.340 0.000 0.000 0.227 43 L C 2.102 179.101 176.870 0.216 0.000 1.127 43 L CA 0.111 54.941 54.840 -0.017 0.000 0.884 43 L CB 0.096 42.145 42.059 -0.017 0.000 1.065 43 L HN 0.162 nan 8.230 nan 0.000 0.457 44 R N 0.796 121.382 120.500 0.143 0.000 2.057 44 R HA 0.008 4.348 4.340 0.000 0.000 0.229 44 R C -1.185 175.183 176.300 0.114 0.000 1.136 44 R CA 0.471 56.638 56.100 0.113 0.000 0.952 44 R CB -1.374 28.969 30.300 0.072 0.000 0.848 44 R HN 0.276 nan 8.270 nan 0.000 0.430 45 P HA 0.026 nan 4.420 nan 0.000 0.269 45 P C -0.662 176.656 177.300 0.030 0.000 1.215 45 P CA 0.212 63.355 63.100 0.072 0.000 0.780 45 P CB 0.628 32.372 31.700 0.073 0.000 0.898 46 K N 0.838 121.203 120.400 -0.059 0.000 2.132 46 K HA 0.624 4.944 4.320 0.000 0.000 0.240 46 K C 0.233 176.688 176.600 -0.242 0.000 1.036 46 K CA -0.363 55.807 56.287 -0.195 0.000 0.888 46 K CB 0.043 32.465 32.500 -0.130 0.000 1.071 46 K HN 0.698 nan 8.250 nan 0.000 0.502 47 A N 0.990 123.563 122.820 -0.412 0.000 2.540 47 A HA 0.464 4.784 4.320 0.000 0.000 0.297 47 A C -0.674 176.737 177.584 -0.287 0.000 1.056 47 A CA -0.869 50.976 52.037 -0.320 0.000 0.700 47 A CB 0.849 19.653 19.000 -0.326 0.000 1.280 47 A HN 0.451 nan 8.150 nan 0.000 0.398 48 M N 1.711 121.268 119.600 -0.071 0.000 2.240 48 M HA 0.228 4.708 4.480 0.000 0.000 0.317 48 M C 0.858 177.256 176.300 0.164 0.000 1.087 48 M CA -0.138 55.198 55.300 0.060 0.000 1.176 48 M CB -0.001 32.635 32.600 0.061 0.000 1.439 48 M HN 0.998 nan 8.290 nan 0.000 0.452 49 V N 0.723 120.815 119.914 0.296 0.000 2.715 49 V HA 0.147 4.267 4.120 0.000 0.000 0.299 49 V C 1.257 177.470 176.094 0.198 0.000 1.054 49 V CA -0.101 62.400 62.300 0.335 0.000 1.077 49 V CB 0.389 32.405 31.823 0.321 0.000 0.972 49 V HN 1.009 nan 8.190 nan 0.000 0.484 50 S N 1.106 116.910 115.700 0.172 0.000 2.535 50 S HA -0.265 4.205 4.470 0.000 0.000 0.259 50 S C 1.379 176.027 174.600 0.081 0.000 0.977 50 S CA 1.181 59.448 58.200 0.112 0.000 0.962 50 S CB -0.992 62.264 63.200 0.093 0.000 0.742 50 S HN 1.368 nan 8.310 nan 0.000 0.530 51 K N -0.277 120.175 120.400 0.087 0.000 3.596 51 K HA -0.184 4.136 4.320 0.000 0.000 0.295 51 K C 1.087 177.712 176.600 0.043 0.000 1.230 51 K CA 1.453 57.779 56.287 0.065 0.000 1.029 51 K CB -1.854 30.678 32.500 0.053 0.000 1.303 51 K HN 0.557 nan 8.250 nan 0.000 0.442 52 G N -0.440 108.383 108.800 0.039 0.000 2.441 52 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 52 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 52 G C 0.867 175.772 174.900 0.009 0.000 1.164 52 G CA 0.740 45.854 45.100 0.023 0.000 0.811 52 G HN 0.365 nan 8.290 nan 0.000 0.535 53 D N 0.235 120.638 120.400 0.006 0.000 2.349 53 D HA 0.065 4.705 4.640 0.000 0.000 0.214 53 D C 2.183 178.447 176.300 -0.061 0.000 1.063 53 D CA -0.314 53.672 54.000 -0.024 0.000 0.847 53 D CB 0.772 41.560 40.800 -0.020 0.000 0.933 53 D HN 0.154 nan 8.370 nan 0.000 0.513 54 L N 1.862 123.068 121.223 -0.027 0.000 2.021 54 L HA -0.141 4.199 4.340 0.000 0.000 0.215 54 L C 2.259 179.087 176.870 -0.070 0.000 1.074 54 L CA 2.136 56.958 54.840 -0.030 0.000 0.760 54 L CB -1.057 41.039 42.059 0.061 0.000 0.889 54 L HN 0.092 nan 8.230 nan 0.000 0.433 55 G N -0.749 108.027 108.800 -0.041 0.000 2.503 55 G HA2 -0.308 3.652 3.960 0.000 0.000 0.221 55 G HA3 -0.308 3.652 3.960 0.000 0.000 0.221 55 G C 1.488 176.333 174.900 -0.090 0.000 1.131 55 G CA 1.325 46.398 45.100 -0.046 0.000 0.756 55 G HN 0.412 nan 8.290 nan 0.000 0.572 56 L N 0.229 121.380 121.223 -0.120 0.000 2.044 56 L HA 0.015 4.355 4.340 0.000 0.000 0.205 56 L C 3.125 179.840 176.870 -0.258 0.000 1.075 56 L CA 0.811 55.561 54.840 -0.150 0.000 0.747 56 L CB -0.878 41.104 42.059 -0.129 0.000 0.903 56 L HN 0.103 nan 8.230 nan 0.000 0.435 57 V N 0.046 119.710 119.914 -0.417 0.000 2.324 57 V HA -0.261 3.859 4.120 0.000 0.000 0.250 57 V C 1.718 177.440 176.094 -0.620 0.000 1.060 57 V CA 1.466 63.302 62.300 -0.773 0.000 1.042 57 V CB -0.643 30.425 31.823 -1.258 0.000 0.650 57 V HN 0.357 nan 8.190 nan 0.000 0.450 58 I N 0.204 120.559 120.570 -0.358 0.000 3.648 58 I HA 0.220 4.390 4.170 0.000 0.000 0.305 58 I C 1.194 177.252 176.117 -0.099 0.000 1.345 58 I CA 0.670 61.898 61.300 -0.120 0.000 1.325 58 I CB -0.663 37.376 38.000 0.065 0.000 1.188 58 I HN 0.274 nan 8.210 nan 0.000 0.460 59 A N -0.514 122.219 122.820 -0.145 0.000 1.996 59 A HA 0.102 4.422 4.320 0.000 0.000 0.185 59 A C 1.649 179.181 177.584 -0.086 0.000 1.803 59 A CA 0.051 52.030 52.037 -0.096 0.000 1.335 59 A CB -0.156 18.791 19.000 -0.089 0.000 1.486 59 A HN 0.511 nan 8.150 nan 0.000 0.408 60 C N 0.521 119.745 119.300 -0.127 0.000 2.594 60 C HA 0.402 4.862 4.460 0.000 0.000 0.265 60 C C 0.786 175.745 174.990 -0.053 0.000 1.351 60 C CA 0.185 59.152 59.018 -0.085 0.000 1.744 60 C CB -1.245 26.431 27.740 -0.107 0.000 1.890 60 C HN 0.468 nan 8.230 nan 0.000 0.551 61 L N 0.535 121.710 121.223 -0.081 0.000 2.784 61 L HA 0.241 4.581 4.340 0.000 0.000 0.241 61 L C -1.955 174.939 176.870 0.039 0.000 1.352 61 L CA -1.157 53.684 54.840 0.001 0.000 0.911 61 L CB 0.174 42.212 42.059 -0.036 0.000 1.227 61 L HN -0.059 nan 8.230 nan 0.000 0.501 62 P HA -0.176 nan 4.420 nan 0.000 0.217 62 P C 0.562 177.749 177.300 -0.190 0.000 1.148 62 P CA 1.544 64.591 63.100 -0.088 0.000 0.828 62 P CB 0.023 31.657 31.700 -0.109 0.000 0.783 63 Y N -1.541 118.781 120.300 0.036 0.000 2.625 63 Y HA 0.434 4.984 4.550 -0.000 0.000 0.285 63 Y C 1.420 177.359 175.900 0.065 0.000 1.168 63 Y CA -0.846 57.278 58.100 0.041 0.000 1.250 63 Y CB -0.747 37.732 38.460 0.031 0.000 1.130 63 Y HN -0.105 nan 8.280 nan 0.000 0.526 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 52.170 52.037 0.223 0.000 0.836 64 A CB 0.000 19.229 19.000 0.382 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486