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 1vf6_1_B DATA FIRST_RESID 10 DATA SEQUENCE LQVLQVLDRL KMKLQEKGDT SQNEKLSMFY ETLKSPLFNQ ILTLQQSIKQ DATA SEQUENCE LKGQLNHILE 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.861 176.870 -0.015 0.000 1.165 10 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 10 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 11 Q N 0.053 119.849 119.800 -0.007 0.000 2.061 11 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 11 Q C 2.057 178.056 176.000 -0.001 0.000 0.984 11 Q CA 2.592 58.396 55.803 0.002 0.000 0.846 11 Q CB -0.603 28.138 28.738 0.006 0.000 0.902 11 Q HN 0.421 nan 8.270 nan 0.000 0.421 12 V N 0.509 120.413 119.914 -0.017 0.000 2.380 12 V HA -0.259 3.861 4.120 -0.001 0.000 0.251 12 V C 2.050 178.111 176.094 -0.056 0.000 1.063 12 V CA 1.572 63.851 62.300 -0.034 0.000 1.055 12 V CB -0.539 31.250 31.823 -0.057 0.000 0.657 12 V HN 0.348 nan 8.190 nan 0.000 0.455 13 L N -0.881 120.301 121.223 -0.067 0.000 2.109 13 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 13 L C 2.648 179.591 176.870 0.122 0.000 1.086 13 L CA 1.386 56.214 54.840 -0.020 0.000 0.760 13 L CB -0.553 41.437 42.059 -0.115 0.000 0.910 13 L HN 0.375 nan 8.230 nan 0.000 0.437 14 Q N -0.517 119.320 119.800 0.061 0.000 2.079 14 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 14 Q C 2.383 178.413 176.000 0.049 0.000 0.974 14 Q CA 1.297 57.135 55.803 0.059 0.000 0.840 14 Q CB -0.165 28.593 28.738 0.034 0.000 0.898 14 Q HN 0.325 nan 8.270 nan 0.000 0.430 15 V N 1.161 121.099 119.914 0.040 0.000 2.332 15 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 15 V C 2.183 178.308 176.094 0.052 0.000 1.055 15 V CA 1.476 63.800 62.300 0.039 0.000 1.038 15 V CB -0.486 31.359 31.823 0.037 0.000 0.651 15 V HN 0.294 nan 8.190 nan 0.000 0.450 16 L N -0.075 121.187 121.223 0.065 0.000 2.093 16 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 16 L C 2.140 179.046 176.870 0.060 0.000 1.085 16 L CA 1.951 56.843 54.840 0.086 0.000 0.755 16 L CB -0.887 41.233 42.059 0.101 0.000 0.904 16 L HN 0.329 nan 8.230 nan 0.000 0.435 17 D N -0.854 119.578 120.400 0.053 0.000 2.117 17 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 17 D C 2.235 178.525 176.300 -0.018 0.000 0.987 17 D CA 1.124 55.108 54.000 -0.027 0.000 0.829 17 D CB 0.153 40.945 40.800 -0.013 0.000 0.961 17 D HN 0.301 nan 8.370 nan 0.000 0.460 18 R N 0.448 120.953 120.500 0.008 0.000 2.081 18 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 18 R C 2.608 178.913 176.300 0.008 0.000 1.131 18 R CA 0.701 56.804 56.100 0.006 0.000 0.960 18 R CB -0.195 30.114 30.300 0.014 0.000 0.856 18 R HN 0.135 nan 8.270 nan 0.000 0.436 19 L N 0.608 121.843 121.223 0.020 0.000 2.017 19 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 19 L C 2.674 179.551 176.870 0.013 0.000 1.073 19 L CA 1.581 56.435 54.840 0.024 0.000 0.745 19 L CB -0.411 41.675 42.059 0.044 0.000 0.894 19 L HN 0.216 nan 8.230 nan 0.000 0.432 20 K N 0.114 120.516 120.400 0.004 0.000 2.097 20 K HA -0.234 4.086 4.320 -0.001 0.000 0.206 20 K C 2.236 178.823 176.600 -0.022 0.000 1.049 20 K CA 1.444 57.723 56.287 -0.013 0.000 0.933 20 K CB -0.054 32.421 32.500 -0.042 0.000 0.717 20 K HN 0.171 nan 8.250 nan 0.000 0.442 21 M N 0.669 120.254 119.600 -0.025 0.000 2.086 21 M HA -0.193 4.286 4.480 -0.001 0.000 0.261 21 M C 1.559 177.851 176.300 -0.013 0.000 1.067 21 M CA 1.650 56.936 55.300 -0.024 0.000 1.116 21 M CB 0.044 32.630 32.600 -0.022 0.000 1.348 21 M HN -0.010 nan 8.290 nan 0.000 0.407 22 K N 0.483 120.879 120.400 -0.006 0.000 2.148 22 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 22 K C 1.952 178.551 176.600 -0.002 0.000 1.050 22 K CA 1.196 57.481 56.287 -0.002 0.000 0.942 22 K CB -0.560 31.942 32.500 0.003 0.000 0.724 22 K HN 0.458 nan 8.250 nan 0.000 0.446 23 L N 1.342 122.564 121.223 -0.002 0.000 2.046 23 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 23 L C 2.596 179.463 176.870 -0.005 0.000 1.077 23 L CA 1.137 55.976 54.840 -0.001 0.000 0.747 23 L CB -0.464 41.596 42.059 0.001 0.000 0.896 23 L HN 0.162 nan 8.230 nan 0.000 0.432 24 Q N 0.257 120.052 119.800 -0.009 0.000 2.096 24 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 24 Q C 1.982 177.977 176.000 -0.009 0.000 0.982 24 Q CA 1.542 57.338 55.803 -0.011 0.000 0.850 24 Q CB -0.439 28.289 28.738 -0.017 0.000 0.901 24 Q HN 0.595 nan 8.270 nan 0.000 0.422 25 E N 0.487 120.682 120.200 -0.008 0.000 2.204 25 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 25 E C 1.213 177.810 176.600 -0.004 0.000 0.990 25 E CA 0.640 57.036 56.400 -0.006 0.000 0.821 25 E CB 0.130 29.827 29.700 -0.005 0.000 0.750 25 E HN 0.116 nan 8.360 nan 0.000 0.477 26 K N -0.424 119.974 120.400 -0.003 0.000 2.417 26 K HA 0.107 4.427 4.320 -0.001 0.000 0.196 26 K C 0.969 177.567 176.600 -0.003 0.000 1.023 26 K CA 0.557 56.843 56.287 -0.002 0.000 1.122 26 K CB 0.729 33.229 32.500 -0.001 0.000 0.850 26 K HN 0.239 nan 8.250 nan 0.000 0.521 27 G N 2.366 111.164 108.800 -0.004 0.000 2.168 27 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 27 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 27 G C -0.316 174.581 174.900 -0.004 0.000 0.997 27 G CA 0.503 45.600 45.100 -0.004 0.000 0.708 27 G HN 0.365 nan 8.290 nan 0.000 0.520 28 D N 0.774 121.172 120.400 -0.003 0.000 2.485 28 D HA 0.480 5.119 4.640 -0.001 0.000 0.221 28 D C 1.640 177.938 176.300 -0.003 0.000 1.112 28 D CA 0.268 54.267 54.000 -0.003 0.000 0.911 28 D CB 0.205 41.005 40.800 -0.001 0.000 1.019 28 D HN 0.239 nan 8.370 nan 0.000 0.516 29 T N -0.907 113.644 114.554 -0.004 0.000 3.122 29 T HA -0.013 4.337 4.350 -0.001 0.000 0.250 29 T C 1.701 176.399 174.700 -0.003 0.000 1.067 29 T CA 0.320 62.417 62.100 -0.005 0.000 0.966 29 T CB -0.132 68.732 68.868 -0.007 0.000 1.002 29 T HN 0.178 nan 8.240 nan 0.000 0.542 30 S N 1.613 117.311 115.700 -0.003 0.000 2.442 30 S HA -0.118 4.352 4.470 -0.001 0.000 0.236 30 S C 1.706 176.305 174.600 -0.001 0.000 1.007 30 S CA 0.453 58.652 58.200 -0.002 0.000 0.965 30 S CB -0.369 62.829 63.200 -0.003 0.000 0.773 30 S HN 0.448 nan 8.310 nan 0.000 0.504 31 Q N 0.491 120.291 119.800 0.001 0.000 2.219 31 Q HA 0.319 4.659 4.340 -0.001 0.000 0.209 31 Q C 0.705 176.712 176.000 0.012 0.000 0.854 31 Q CA -0.073 55.733 55.803 0.006 0.000 0.960 31 Q CB -0.327 28.416 28.738 0.009 0.000 1.116 31 Q HN 0.472 nan 8.270 nan 0.000 0.500 32 N N 1.861 120.564 118.700 0.005 0.000 2.094 32 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 32 N C 1.415 176.931 175.510 0.009 0.000 1.023 32 N CA 1.397 54.448 53.050 0.002 0.000 0.857 32 N CB 0.110 38.593 38.487 -0.007 0.000 1.013 32 N HN 0.412 nan 8.380 nan 0.000 0.426 33 E N 0.530 120.736 120.200 0.010 0.000 2.028 33 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 33 E C 1.800 178.418 176.600 0.029 0.000 0.988 33 E CA 0.988 57.397 56.400 0.015 0.000 0.799 33 E CB -0.026 29.679 29.700 0.009 0.000 0.755 33 E HN 0.337 nan 8.360 nan 0.000 0.447 34 K N 0.602 121.018 120.400 0.026 0.000 2.097 34 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 34 K C 2.210 178.863 176.600 0.087 0.000 1.049 34 K CA 0.918 57.224 56.287 0.033 0.000 0.933 34 K CB -0.117 32.383 32.500 0.000 0.000 0.717 34 K HN 0.121 nan 8.250 nan 0.000 0.442 35 L N 0.507 121.786 121.223 0.093 0.000 2.093 35 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 35 L C 2.393 179.360 176.870 0.161 0.000 1.085 35 L CA 0.877 55.813 54.840 0.160 0.000 0.755 35 L CB -0.302 41.817 42.059 0.100 0.000 0.904 35 L HN 0.099 nan 8.230 nan 0.000 0.435 36 S N -0.330 115.422 115.700 0.087 0.000 2.368 36 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 36 S C 1.996 176.671 174.600 0.124 0.000 1.030 36 S CA 1.367 59.611 58.200 0.073 0.000 0.999 36 S CB -0.125 63.091 63.200 0.026 0.000 0.844 36 S HN 0.319 nan 8.310 nan 0.000 0.459 37 M N -0.211 119.456 119.600 0.111 0.000 2.132 37 M HA -0.042 4.437 4.480 -0.001 0.000 0.263 37 M C 1.976 178.365 176.300 0.148 0.000 1.065 37 M CA 1.251 56.611 55.300 0.099 0.000 1.122 37 M CB -0.500 32.141 32.600 0.068 0.000 1.365 37 M HN 0.292 nan 8.290 nan 0.000 0.411 38 F N 0.509 120.454 119.950 -0.008 0.000 2.126 38 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 38 F C 2.299 178.071 175.800 -0.046 0.000 1.096 38 F CA 1.304 59.276 58.000 -0.046 0.000 1.255 38 F CB -0.939 38.052 39.000 -0.016 0.000 0.997 38 F HN 0.066 nan 8.300 nan 0.000 0.479 39 Y N 1.196 121.427 120.300 -0.115 0.000 2.145 39 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 39 Y C 2.416 178.213 175.900 -0.172 0.000 1.145 39 Y CA 2.303 60.275 58.100 -0.213 0.000 1.148 39 Y CB -0.543 37.852 38.460 -0.108 0.000 0.981 39 Y HN 0.200 nan 8.280 nan 0.000 0.507 40 E N -1.052 119.174 120.200 0.043 0.000 2.058 40 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 40 E C 2.063 178.577 176.600 -0.143 0.000 0.997 40 E CA 1.963 58.350 56.400 -0.021 0.000 0.801 40 E CB -0.261 29.459 29.700 0.033 0.000 0.746 40 E HN 0.435 nan 8.360 nan 0.000 0.450 41 T N 1.517 115.957 114.554 -0.189 0.000 2.708 41 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 41 T C 1.916 176.265 174.700 -0.587 0.000 1.037 41 T CA 0.833 62.727 62.100 -0.343 0.000 1.146 41 T CB -0.221 68.421 68.868 -0.376 0.000 0.865 41 T HN 0.087 nan 8.240 nan 0.000 0.435 42 L N 0.466 121.304 121.223 -0.642 0.000 2.353 42 L HA -0.008 4.332 4.340 -0.001 0.000 0.220 42 L C 2.496 179.185 176.870 -0.303 0.000 1.133 42 L CA 1.084 55.595 54.840 -0.549 0.000 0.798 42 L CB -0.271 41.419 42.059 -0.615 0.000 0.922 42 L HN 0.179 nan 8.230 nan 0.000 0.445 43 K N -0.036 120.158 120.400 -0.342 0.000 2.352 43 K HA 0.028 4.347 4.320 -0.001 0.000 0.194 43 K C 0.884 177.430 176.600 -0.091 0.000 1.038 43 K CA 0.048 56.183 56.287 -0.254 0.000 1.023 43 K CB 0.428 32.715 32.500 -0.356 0.000 0.840 43 K HN 0.250 nan 8.250 nan 0.000 0.519 44 S N 1.466 117.140 115.700 -0.043 0.000 2.549 44 S HA 0.133 4.602 4.470 -0.001 0.000 0.279 44 S C -1.635 173.010 174.600 0.075 0.000 1.321 44 S CA -1.246 56.969 58.200 0.026 0.000 1.054 44 S CB 1.042 64.270 63.200 0.046 0.000 0.899 44 S HN 0.033 nan 8.310 nan 0.000 0.497 45 P HA -0.145 nan 4.420 nan 0.000 0.215 45 P C 1.640 178.965 177.300 0.042 0.000 1.153 45 P CA 0.544 63.664 63.100 0.034 0.000 0.853 45 P CB -0.004 31.706 31.700 0.017 0.000 0.788 46 L N -0.689 120.568 121.223 0.057 0.000 1.989 46 L HA -0.131 4.209 4.340 -0.001 0.000 0.211 46 L C 2.579 179.487 176.870 0.063 0.000 1.071 46 L CA 1.781 56.651 54.840 0.052 0.000 0.749 46 L CB -1.641 40.454 42.059 0.061 0.000 0.890 46 L HN -0.185 nan 8.230 nan 0.000 0.431 47 F N 0.341 120.281 119.950 -0.016 0.000 2.126 47 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 47 F C 2.339 178.127 175.800 -0.020 0.000 1.096 47 F CA 2.004 59.995 58.000 -0.014 0.000 1.255 47 F CB -0.488 38.501 39.000 -0.018 0.000 0.997 47 F HN 0.246 nan 8.300 nan 0.000 0.479 48 N N 0.200 118.896 118.700 -0.006 0.000 2.244 48 N HA -0.178 4.561 4.740 -0.001 0.000 0.183 48 N C 1.774 177.190 175.510 -0.155 0.000 1.016 48 N CA 1.432 54.422 53.050 -0.100 0.000 0.866 48 N CB -0.256 38.242 38.487 0.019 0.000 0.980 48 N HN 0.557 nan 8.380 nan 0.000 0.430 49 Q N 0.641 120.377 119.800 -0.106 0.000 2.046 49 Q HA 0.010 4.350 4.340 -0.001 0.000 0.200 49 Q C 2.200 178.121 176.000 -0.132 0.000 0.975 49 Q CA 0.901 56.649 55.803 -0.091 0.000 0.836 49 Q CB 0.014 28.721 28.738 -0.051 0.000 0.896 49 Q HN 0.365 nan 8.270 nan 0.000 0.428 50 I N 0.386 120.852 120.570 -0.173 0.000 2.226 50 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 50 I C 2.257 178.222 176.117 -0.252 0.000 1.100 50 I CA 0.645 61.833 61.300 -0.187 0.000 1.374 50 I CB -0.204 37.689 38.000 -0.178 0.000 1.057 50 I HN 0.225 nan 8.210 nan 0.000 0.413 51 L N 0.421 121.390 121.223 -0.424 0.000 2.017 51 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 51 L C 2.502 179.250 176.870 -0.203 0.000 1.073 51 L CA 2.122 56.728 54.840 -0.391 0.000 0.745 51 L CB -0.888 40.821 42.059 -0.583 0.000 0.894 51 L HN 0.143 nan 8.230 nan 0.000 0.432 52 T N -0.086 114.366 114.554 -0.169 0.000 2.684 52 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 52 T C 1.986 176.638 174.700 -0.080 0.000 1.036 52 T CA 1.933 63.973 62.100 -0.100 0.000 1.148 52 T CB -0.388 68.433 68.868 -0.079 0.000 0.863 52 T HN 0.285 nan 8.240 nan 0.000 0.436 53 L N 0.437 121.609 121.223 -0.085 0.000 2.093 53 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 53 L C 2.892 179.726 176.870 -0.059 0.000 1.085 53 L CA 1.118 55.921 54.840 -0.062 0.000 0.755 53 L CB -0.366 41.658 42.059 -0.058 0.000 0.904 53 L HN 0.210 nan 8.230 nan 0.000 0.435 54 Q N -0.500 119.253 119.800 -0.078 0.000 2.096 54 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 54 Q C 2.242 178.213 176.000 -0.048 0.000 0.982 54 Q CA 1.675 57.440 55.803 -0.065 0.000 0.850 54 Q CB -0.105 28.581 28.738 -0.086 0.000 0.901 54 Q HN 0.271 nan 8.270 nan 0.000 0.422 55 Q N -0.870 118.899 119.800 -0.052 0.000 2.123 55 Q HA -0.023 4.317 4.340 -0.001 0.000 0.199 55 Q C 2.127 178.112 176.000 -0.025 0.000 0.966 55 Q CA 1.321 57.104 55.803 -0.034 0.000 0.845 55 Q CB -0.032 28.686 28.738 -0.034 0.000 0.907 55 Q HN 0.335 nan 8.270 nan 0.000 0.439 56 S N 0.637 116.319 115.700 -0.029 0.000 2.382 56 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 56 S C 1.997 176.586 174.600 -0.017 0.000 1.027 56 S CA 0.832 59.019 58.200 -0.021 0.000 0.991 56 S CB -0.132 63.054 63.200 -0.024 0.000 0.823 56 S HN 0.340 nan 8.310 nan 0.000 0.469 57 I N 1.065 121.621 120.570 -0.022 0.000 2.252 57 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 57 I C 2.496 178.603 176.117 -0.016 0.000 1.102 57 I CA 1.081 62.370 61.300 -0.019 0.000 1.385 57 I CB -0.228 37.759 38.000 -0.022 0.000 1.064 57 I HN 0.169 nan 8.210 nan 0.000 0.414 58 K N 1.102 121.492 120.400 -0.018 0.000 2.032 58 K HA -0.256 4.064 4.320 -0.001 0.000 0.209 58 K C 2.111 178.704 176.600 -0.012 0.000 1.048 58 K CA 1.652 57.929 56.287 -0.016 0.000 0.927 58 K CB -0.283 32.208 32.500 -0.015 0.000 0.712 58 K HN 0.072 nan 8.250 nan 0.000 0.441 59 Q N 0.179 119.975 119.800 -0.006 0.000 2.030 59 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 59 Q C 1.958 177.963 176.000 0.007 0.000 0.986 59 Q CA 2.030 57.835 55.803 0.004 0.000 0.843 59 Q CB -0.206 28.534 28.738 0.003 0.000 0.904 59 Q HN 0.368 nan 8.270 nan 0.000 0.420 60 L N -0.166 121.057 121.223 0.001 0.000 2.093 60 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 60 L C 2.267 179.136 176.870 -0.001 0.000 1.085 60 L CA 1.286 56.128 54.840 0.003 0.000 0.755 60 L CB -0.476 41.582 42.059 -0.001 0.000 0.904 60 L HN 0.224 nan 8.230 nan 0.000 0.435 61 K N 0.231 120.625 120.400 -0.011 0.000 2.097 61 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 61 K C 2.131 178.709 176.600 -0.037 0.000 1.049 61 K CA 1.270 57.544 56.287 -0.021 0.000 0.933 61 K CB -0.375 32.111 32.500 -0.025 0.000 0.717 61 K HN 0.373 nan 8.250 nan 0.000 0.442 62 G N 1.004 109.781 108.800 -0.038 0.000 2.432 62 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.219 62 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.219 62 G C 1.353 176.224 174.900 -0.048 0.000 1.135 62 G CA 0.480 45.533 45.100 -0.077 0.000 0.767 62 G HN 0.330 nan 8.290 nan 0.000 0.550 63 Q N -0.607 119.213 119.800 0.032 0.000 2.079 63 Q HA -0.054 4.286 4.340 -0.001 0.000 0.200 63 Q C 2.426 178.462 176.000 0.059 0.000 0.974 63 Q CA 1.018 56.873 55.803 0.087 0.000 0.840 63 Q CB -0.189 28.583 28.738 0.057 0.000 0.898 63 Q HN 0.395 nan 8.270 nan 0.000 0.430 64 L N 1.517 122.748 121.223 0.014 0.000 2.017 64 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 64 L C 1.767 178.632 176.870 -0.008 0.000 1.073 64 L CA 1.778 56.621 54.840 0.006 0.000 0.745 64 L CB -0.893 41.162 42.059 -0.007 0.000 0.894 64 L HN 0.226 nan 8.230 nan 0.000 0.432 65 N N -0.680 117.985 118.700 -0.059 0.000 2.061 65 N HA -0.234 4.506 4.740 -0.001 0.000 0.193 65 N C 1.865 177.324 175.510 -0.084 0.000 1.030 65 N CA 1.651 54.637 53.050 -0.106 0.000 0.856 65 N CB -0.493 37.873 38.487 -0.202 0.000 1.023 65 N HN 0.523 nan 8.380 nan 0.000 0.424 66 H N 0.593 119.662 119.070 -0.002 0.000 2.421 66 H HA 0.066 4.621 4.556 -0.001 0.000 0.298 66 H C 2.213 177.540 175.328 -0.001 0.000 1.087 66 H CA 0.583 56.630 56.048 -0.001 0.000 1.330 66 H CB -0.101 29.660 29.762 -0.001 0.000 1.388 66 H HN 0.263 nan 8.280 nan 0.000 0.526 67 I N 0.831 121.471 120.570 0.115 0.000 2.439 67 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 67 I C 0.806 176.948 176.117 0.041 0.000 1.139 67 I CA 0.486 61.824 61.300 0.064 0.000 1.438 67 I CB -0.002 38.023 38.000 0.042 0.000 1.085 67 I HN 0.015 nan 8.210 nan 0.000 0.427 68 L N 2.874 124.115 121.223 0.030 0.000 2.376 68 L HA 0.095 4.434 4.340 -0.001 0.000 0.250 68 L C -0.147 176.736 176.870 0.022 0.000 1.335 68 L CA 0.083 54.933 54.840 0.017 0.000 1.214 68 L CB -1.018 41.043 42.059 0.003 0.000 1.395 68 L HN 0.261 nan 8.230 nan 0.000 0.424 69 E N 0.000 120.217 120.200 0.028 0.000 2.725 69 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 69 E CA 0.000 56.417 56.400 0.028 0.000 0.976 69 E CB 0.000 29.712 29.700 0.019 0.000 0.812 69 E HN 0.000 nan 8.360 nan 0.000 0.440