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 3l72_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TIREHcEQTE KCVKARERLE LcDARVSSRS HTEEQcTEEL DATA SEQUENCE FDFLHARDHc VAHKLFNKLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.601 176.600 0.001 0.000 0.000 9 E CA 0.000 56.401 56.400 0.001 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N 0.833 121.033 120.200 0.001 0.000 2.975 10 E HA 0.280 4.630 4.350 0.000 0.000 0.301 10 E C -0.820 175.780 176.600 0.001 0.000 1.554 10 E CA 0.466 56.866 56.400 0.001 0.000 1.716 10 E CB -0.367 29.334 29.700 0.001 0.000 1.365 10 E HN 0.368 nan 8.360 nan 0.000 0.469 11 E N 1.511 121.712 120.200 0.001 0.000 2.367 11 E HA 0.145 4.495 4.350 0.000 0.000 0.292 11 E C -1.138 175.463 176.600 0.001 0.000 0.900 11 E CA -0.343 56.057 56.400 0.000 0.000 0.807 11 E CB 1.691 31.390 29.700 -0.001 0.000 1.337 11 E HN 0.020 nan 8.360 nan 0.000 0.394 12 E N 3.897 124.098 120.200 0.001 0.000 2.260 12 E HA 0.202 4.552 4.350 0.000 0.000 0.266 12 E C -1.189 175.413 176.600 0.002 0.000 0.887 12 E CA -1.019 55.383 56.400 0.002 0.000 0.777 12 E CB 1.743 31.446 29.700 0.004 0.000 1.205 12 E HN 0.432 nan 8.360 nan 0.000 0.414 13 L N 4.853 126.077 121.223 0.002 0.000 2.615 13 L HA 0.055 4.395 4.340 0.000 0.000 0.271 13 L C -1.019 175.853 176.870 0.004 0.000 1.183 13 L CA 0.588 55.429 54.840 0.001 0.000 0.933 13 L CB 0.336 42.395 42.059 0.000 0.000 1.199 13 L HN 0.273 nan 8.230 nan 0.000 0.487 14 V N 3.991 123.907 119.914 0.004 0.000 2.735 14 V HA 0.299 4.419 4.120 0.000 0.000 0.310 14 V C -0.529 175.569 176.094 0.007 0.000 1.061 14 V CA -0.948 61.357 62.300 0.008 0.000 0.913 14 V CB 1.969 33.798 31.823 0.010 0.000 1.005 14 V HN 0.555 nan 8.190 nan 0.000 0.428 15 D N 6.302 126.709 120.400 0.012 0.000 2.393 15 D HA 0.270 4.910 4.640 0.000 0.000 0.232 15 D C -1.074 175.238 176.300 0.019 0.000 1.192 15 D CA -2.042 51.966 54.000 0.013 0.000 0.882 15 D CB 1.640 42.450 40.800 0.017 0.000 1.038 15 D HN 0.253 nan 8.370 nan 0.000 0.499 16 P HA -0.235 nan 4.420 nan 0.000 0.219 16 P C 1.607 178.930 177.300 0.039 0.000 1.145 16 P CA 0.492 63.605 63.100 0.022 0.000 0.813 16 P CB 0.444 32.153 31.700 0.015 0.000 0.771 17 L N 1.068 122.315 121.223 0.040 0.000 1.976 17 L HA -0.140 4.200 4.340 0.000 0.000 0.209 17 L C 2.525 179.430 176.870 0.059 0.000 1.071 17 L CA 3.176 58.049 54.840 0.056 0.000 0.746 17 L CB -1.912 40.177 42.059 0.050 0.000 0.890 17 L HN 0.049 nan 8.230 nan 0.000 0.432 18 T N -4.616 109.968 114.554 0.051 0.000 2.803 18 T HA -0.176 4.174 4.350 0.000 0.000 0.269 18 T C 1.769 176.506 174.700 0.061 0.000 1.052 18 T CA 1.769 63.903 62.100 0.056 0.000 1.136 18 T CB -1.212 67.683 68.868 0.046 0.000 0.864 18 T HN 0.421 nan 8.240 nan 0.000 0.467 19 T N 2.268 116.854 114.554 0.055 0.000 2.668 19 T HA 0.124 4.474 4.350 0.000 0.000 0.262 19 T C 1.912 176.663 174.700 0.085 0.000 1.045 19 T CA 1.388 63.523 62.100 0.058 0.000 1.152 19 T CB -0.430 68.461 68.868 0.038 0.000 0.864 19 T HN 0.415 nan 8.240 nan 0.000 0.419 20 I N 0.597 121.218 120.570 0.084 0.000 2.493 20 I HA -0.116 4.054 4.170 0.000 0.000 0.254 20 I C 2.737 178.931 176.117 0.128 0.000 1.160 20 I CA 0.857 62.229 61.300 0.119 0.000 1.445 20 I CB -0.355 37.705 38.000 0.100 0.000 1.086 20 I HN 0.096 nan 8.210 nan 0.000 0.433 21 R N 1.069 121.627 120.500 0.096 0.000 2.096 21 R HA -0.140 4.200 4.340 0.000 0.000 0.235 21 R C 1.991 178.346 176.300 0.091 0.000 1.127 21 R CA 1.289 57.438 56.100 0.082 0.000 0.968 21 R CB -0.299 30.051 30.300 0.082 0.000 0.861 21 R HN 0.541 nan 8.270 nan 0.000 0.440 22 E N -0.603 119.658 120.200 0.102 0.000 2.001 22 E HA -0.219 4.131 4.350 0.000 0.000 0.193 22 E C 1.903 178.562 176.600 0.098 0.000 0.994 22 E CA 1.258 57.717 56.400 0.099 0.000 0.815 22 E CB -0.467 29.289 29.700 0.093 0.000 0.770 22 E HN 0.399 nan 8.360 nan 0.000 0.453 23 H N 0.545 119.635 119.070 0.035 0.000 2.407 23 H HA -0.225 4.331 4.556 -0.000 0.000 0.293 23 H C 1.888 177.227 175.328 0.019 0.000 1.122 23 H CA 2.088 58.151 56.048 0.026 0.000 1.232 23 H CB -0.454 29.322 29.762 0.023 0.000 1.361 23 H HN 0.190 nan 8.280 nan 0.000 0.498 24 c N 0.530 119.078 118.600 -0.087 0.000 2.466 24 c HA -0.045 4.525 4.570 0.000 0.000 0.278 24 c C 2.481 176.500 174.090 -0.119 0.000 1.288 24 c CA 0.983 57.220 56.329 -0.154 0.000 1.722 24 c CB -0.666 41.812 42.510 -0.053 0.000 2.017 24 c HN 0.701 nan 8.230 nan 0.000 0.488 25 E N 0.380 120.566 120.200 -0.023 0.000 2.331 25 E HA -0.203 4.147 4.350 0.000 0.000 0.199 25 E C 1.592 178.212 176.600 0.033 0.000 1.008 25 E CA 0.742 57.182 56.400 0.067 0.000 0.843 25 E CB -0.144 29.663 29.700 0.179 0.000 0.761 25 E HN 0.630 nan 8.360 nan 0.000 0.507 26 Q N 0.195 119.969 119.800 -0.043 0.000 2.322 26 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 26 Q C 0.049 175.997 176.000 -0.087 0.000 0.923 26 Q CA 0.388 56.160 55.803 -0.052 0.000 0.949 26 Q CB 0.506 29.207 28.738 -0.062 0.000 1.039 26 Q HN 0.054 nan 8.270 nan 0.000 0.496 27 T N 0.739 115.232 114.554 -0.102 0.000 2.856 27 T HA 0.045 4.395 4.350 0.000 0.000 0.292 27 T C 1.347 176.012 174.700 -0.058 0.000 0.980 27 T CA -0.323 61.713 62.100 -0.108 0.000 1.091 27 T CB 1.624 70.408 68.868 -0.139 0.000 0.936 27 T HN 0.265 nan 8.240 nan 0.000 0.503 28 E N 2.663 122.830 120.200 -0.055 0.000 2.136 28 E HA -0.264 4.086 4.350 0.000 0.000 0.202 28 E C 1.545 178.128 176.600 -0.028 0.000 1.019 28 E CA 1.655 58.034 56.400 -0.035 0.000 0.819 28 E CB 0.091 29.768 29.700 -0.038 0.000 0.739 28 E HN 0.540 nan 8.360 nan 0.000 0.458 29 K N -0.294 120.077 120.400 -0.049 0.000 2.097 29 K HA -0.097 4.223 4.320 0.000 0.000 0.205 29 K C 2.421 179.014 176.600 -0.013 0.000 1.050 29 K CA 1.325 57.584 56.287 -0.046 0.000 0.938 29 K CB -0.134 32.311 32.500 -0.091 0.000 0.718 29 K HN 0.277 nan 8.250 nan 0.000 0.442 30 C N 0.806 120.099 119.300 -0.012 0.000 2.476 30 C HA -0.039 4.421 4.460 0.000 0.000 0.278 30 C C 2.778 177.871 174.990 0.172 0.000 1.274 30 C CA 0.100 59.157 59.018 0.064 0.000 1.713 30 C CB -0.577 27.174 27.740 0.018 0.000 2.039 30 C HN 0.205 nan 8.230 nan 0.000 0.484 31 V N 1.711 121.680 119.914 0.093 0.000 2.250 31 V HA -0.322 3.798 4.120 0.000 0.000 0.250 31 V C 2.442 178.577 176.094 0.067 0.000 1.060 31 V CA 2.154 64.499 62.300 0.075 0.000 1.030 31 V CB -0.745 31.096 31.823 0.030 0.000 0.643 31 V HN 0.590 nan 8.190 nan 0.000 0.445 32 K N 0.101 120.530 120.400 0.049 0.000 2.097 32 K HA -0.134 4.186 4.320 0.000 0.000 0.206 32 K C 2.272 178.908 176.600 0.060 0.000 1.049 32 K CA 1.552 57.862 56.287 0.038 0.000 0.933 32 K CB -0.396 32.115 32.500 0.019 0.000 0.717 32 K HN 0.515 nan 8.250 nan 0.000 0.442 33 A N 1.584 124.470 122.820 0.109 0.000 1.874 33 A HA -0.130 4.190 4.320 0.000 0.000 0.214 33 A C 2.072 179.756 177.584 0.166 0.000 1.189 33 A CA 1.285 53.416 52.037 0.157 0.000 0.615 33 A CB -0.386 18.747 19.000 0.222 0.000 0.830 33 A HN 0.166 nan 8.150 nan 0.000 0.443 34 R N 0.740 121.384 120.500 0.239 0.000 2.170 34 R HA -0.168 4.172 4.340 0.000 0.000 0.242 34 R C 1.741 177.995 176.300 -0.077 0.000 1.145 34 R CA 2.265 58.343 56.100 -0.036 0.000 0.984 34 R CB -0.636 29.687 30.300 0.039 0.000 0.869 34 R HN 0.701 nan 8.270 nan 0.000 0.455 35 E N -0.061 120.137 120.200 -0.004 0.000 2.014 35 E HA -0.094 4.256 4.350 0.000 0.000 0.190 35 E C 1.963 178.550 176.600 -0.022 0.000 0.980 35 E CA 0.631 57.021 56.400 -0.018 0.000 0.807 35 E CB -0.054 29.647 29.700 0.000 0.000 0.770 35 E HN 0.300 nan 8.360 nan 0.000 0.451 36 R N 0.286 120.785 120.500 -0.001 0.000 2.154 36 R HA -0.211 4.129 4.340 0.000 0.000 0.248 36 R C 2.455 178.744 176.300 -0.018 0.000 1.155 36 R CA 1.194 57.292 56.100 -0.003 0.000 0.979 36 R CB -0.405 29.904 30.300 0.015 0.000 0.869 36 R HN 0.241 nan 8.270 nan 0.000 0.452 37 L N 1.403 122.606 121.223 -0.033 0.000 1.961 37 L HA -0.133 4.207 4.340 0.000 0.000 0.209 37 L C 1.673 178.498 176.870 -0.075 0.000 1.075 37 L CA 1.824 56.626 54.840 -0.063 0.000 0.749 37 L CB -0.577 41.413 42.059 -0.115 0.000 0.890 37 L HN 0.066 nan 8.230 nan 0.000 0.433 38 E N -0.261 119.882 120.200 -0.096 0.000 2.339 38 E HA -0.241 4.109 4.350 0.000 0.000 0.201 38 E C 2.132 178.700 176.600 -0.054 0.000 1.015 38 E CA 1.329 57.679 56.400 -0.082 0.000 0.841 38 E CB -0.329 29.319 29.700 -0.087 0.000 0.754 38 E HN 0.571 nan 8.360 nan 0.000 0.508 39 L N -0.046 121.150 121.223 -0.044 0.000 2.095 39 L HA -0.112 4.228 4.340 0.000 0.000 0.204 39 L C 2.788 179.640 176.870 -0.030 0.000 1.080 39 L CA 0.452 55.273 54.840 -0.031 0.000 0.759 39 L CB -0.544 41.501 42.059 -0.023 0.000 0.914 39 L HN 0.305 nan 8.230 nan 0.000 0.439 40 c N 0.822 119.402 118.600 -0.033 0.000 2.455 40 c HA -0.245 4.325 4.570 0.000 0.000 0.281 40 c C 2.592 176.661 174.090 -0.035 0.000 1.237 40 c CA 1.554 57.863 56.329 -0.033 0.000 1.726 40 c CB -0.592 41.895 42.510 -0.038 0.000 2.068 40 c HN 0.715 nan 8.230 nan 0.000 0.466 41 D N 0.524 120.897 120.400 -0.045 0.000 2.204 41 D HA -0.225 4.415 4.640 0.000 0.000 0.189 41 D C 2.135 178.415 176.300 -0.034 0.000 1.006 41 D CA 3.061 57.034 54.000 -0.044 0.000 0.855 41 D CB -0.352 40.415 40.800 -0.055 0.000 0.946 41 D HN 0.630 nan 8.370 nan 0.000 0.448 42 A N 0.570 123.371 122.820 -0.032 0.000 1.863 42 A HA -0.361 3.959 4.320 0.000 0.000 0.218 42 A C 2.279 179.852 177.584 -0.019 0.000 1.233 42 A CA 3.443 55.465 52.037 -0.025 0.000 0.655 42 A CB -1.224 17.762 19.000 -0.024 0.000 0.839 42 A HN 0.596 nan 8.150 nan 0.000 0.454 43 R N -0.717 119.773 120.500 -0.018 0.000 2.096 43 R HA -0.040 4.300 4.340 0.000 0.000 0.235 43 R C 1.673 177.967 176.300 -0.011 0.000 1.127 43 R CA 1.755 57.848 56.100 -0.012 0.000 0.968 43 R CB -1.043 29.251 30.300 -0.011 0.000 0.861 43 R HN 0.281 nan 8.270 nan 0.000 0.440 44 V N 1.194 121.098 119.914 -0.016 0.000 2.427 44 V HA -0.190 3.930 4.120 0.000 0.000 0.248 44 V C 2.249 178.337 176.094 -0.010 0.000 1.051 44 V CA 2.043 64.335 62.300 -0.014 0.000 1.048 44 V CB -0.406 31.403 31.823 -0.023 0.000 0.666 44 V HN 0.393 nan 8.190 nan 0.000 0.456 45 S N 0.974 116.666 115.700 -0.014 0.000 2.368 45 S HA -0.104 4.366 4.470 0.000 0.000 0.224 45 S C 1.630 176.226 174.600 -0.006 0.000 1.029 45 S CA 1.375 59.568 58.200 -0.012 0.000 0.988 45 S CB -0.290 62.900 63.200 -0.017 0.000 0.838 45 S HN 0.753 nan 8.310 nan 0.000 0.462 46 S N 1.780 117.476 115.700 -0.006 0.000 3.324 46 S HA 0.443 4.913 4.470 0.000 0.000 0.229 46 S C 0.001 174.602 174.600 0.002 0.000 1.417 46 S CA -0.550 57.648 58.200 -0.004 0.000 1.211 46 S CB -0.241 62.955 63.200 -0.006 0.000 1.157 46 S HN 0.230 nan 8.310 nan 0.000 0.491 47 R N -0.298 120.206 120.500 0.007 0.000 2.561 47 R HA 0.340 4.680 4.340 0.000 0.000 0.266 47 R C -0.485 175.833 176.300 0.030 0.000 1.091 47 R CA -0.352 55.760 56.100 0.020 0.000 0.927 47 R CB 1.722 32.036 30.300 0.025 0.000 1.240 47 R HN 0.273 nan 8.270 nan 0.000 0.449 48 S N 0.167 115.890 115.700 0.040 0.000 2.540 48 S HA 0.038 4.508 4.470 0.000 0.000 0.218 48 S C 0.578 175.256 174.600 0.129 0.000 0.977 48 S CA 0.148 58.374 58.200 0.044 0.000 0.918 48 S CB 0.062 63.259 63.200 -0.004 0.000 0.806 48 S HN 0.555 nan 8.310 nan 0.000 0.496 49 H N 0.775 119.840 119.070 -0.008 0.000 3.622 49 H HA 0.331 4.887 4.556 0.000 0.000 0.259 49 H C 0.363 175.687 175.328 -0.008 0.000 1.145 49 H CA -0.258 55.786 56.048 -0.007 0.000 1.178 49 H CB 0.214 29.973 29.762 -0.006 0.000 1.542 49 H HN 0.150 nan 8.280 nan 0.000 0.586 50 T N 1.133 115.721 114.554 0.057 0.000 2.867 50 T HA -0.030 4.320 4.350 0.000 0.000 0.297 50 T C 1.153 175.832 174.700 -0.034 0.000 0.989 50 T CA 0.143 62.239 62.100 -0.007 0.000 1.159 50 T CB 0.396 69.265 68.868 0.002 0.000 0.928 50 T HN 0.304 nan 8.240 nan 0.000 0.538 51 E N 2.859 123.022 120.200 -0.062 0.000 2.435 51 E HA 0.012 4.362 4.350 0.000 0.000 0.195 51 E C 0.827 177.403 176.600 -0.039 0.000 1.029 51 E CA 0.069 56.434 56.400 -0.058 0.000 0.865 51 E CB 0.240 29.898 29.700 -0.072 0.000 0.833 51 E HN 0.774 nan 8.360 nan 0.000 0.510 52 E N 1.177 121.357 120.200 -0.034 0.000 2.438 52 E HA -0.075 4.275 4.350 0.000 0.000 0.261 52 E C -0.414 176.166 176.600 -0.033 0.000 1.103 52 E CA 0.570 56.952 56.400 -0.030 0.000 0.959 52 E CB 0.475 30.160 29.700 -0.026 0.000 0.958 52 E HN -0.042 nan 8.360 nan 0.000 0.447 53 Q N 1.404 121.179 119.800 -0.041 0.000 2.377 53 Q HA 0.325 4.665 4.340 0.000 0.000 0.279 53 Q C -0.993 174.964 176.000 -0.071 0.000 1.049 53 Q CA -0.899 54.871 55.803 -0.055 0.000 0.825 53 Q CB 1.842 30.545 28.738 -0.059 0.000 1.401 53 Q HN 0.564 nan 8.270 nan 0.000 0.404 54 c N 1.312 119.860 118.600 -0.087 0.000 2.435 54 c HA 0.097 4.667 4.570 0.000 0.000 0.326 54 c C 1.806 175.794 174.090 -0.169 0.000 1.328 54 c CA -0.037 56.231 56.329 -0.101 0.000 1.741 54 c CB -1.540 40.920 42.510 -0.083 0.000 1.998 54 c HN 0.852 nan 8.230 nan 0.000 0.585 55 T N 1.326 115.741 114.554 -0.233 0.000 2.595 55 T HA -0.262 4.088 4.350 0.000 0.000 0.264 55 T C 1.786 176.150 174.700 -0.561 0.000 1.058 55 T CA 2.038 63.849 62.100 -0.482 0.000 1.166 55 T CB -0.234 68.358 68.868 -0.459 0.000 0.863 55 T HN 0.779 nan 8.240 nan 0.000 0.415 56 E N 1.147 121.181 120.200 -0.276 0.000 2.086 56 E HA -0.315 4.035 4.350 0.000 0.000 0.205 56 E C 2.013 178.607 176.600 -0.011 0.000 1.027 56 E CA 1.952 58.309 56.400 -0.072 0.000 0.830 56 E CB -0.143 29.555 29.700 -0.003 0.000 0.751 56 E HN 0.508 nan 8.360 nan 0.000 0.456 57 E N 0.295 120.474 120.200 -0.035 0.000 2.110 57 E HA -0.162 4.188 4.350 0.000 0.000 0.193 57 E C 1.896 178.531 176.600 0.058 0.000 0.988 57 E CA 1.010 57.420 56.400 0.017 0.000 0.804 57 E CB -0.283 29.410 29.700 -0.011 0.000 0.745 57 E HN 0.303 nan 8.360 nan 0.000 0.458 58 L N 0.017 121.222 121.223 -0.030 0.000 2.017 58 L HA -0.139 4.201 4.340 0.000 0.000 0.208 58 L C 1.728 178.753 176.870 0.259 0.000 1.073 58 L CA 1.748 56.614 54.840 0.042 0.000 0.745 58 L CB -0.642 41.353 42.059 -0.108 0.000 0.894 58 L HN 0.018 nan 8.230 nan 0.000 0.432 59 F N 0.726 120.756 119.950 0.133 0.000 2.095 59 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 59 F C 2.561 178.466 175.800 0.175 0.000 1.104 59 F CA 1.347 59.431 58.000 0.140 0.000 1.232 59 F CB -1.470 37.595 39.000 0.109 0.000 0.987 59 F HN 0.250 nan 8.300 nan 0.000 0.475 60 D N -0.383 120.225 120.400 0.346 0.000 2.133 60 D HA -0.268 4.372 4.640 0.000 0.000 0.192 60 D C 2.215 178.658 176.300 0.239 0.000 1.001 60 D CA 1.725 55.863 54.000 0.230 0.000 0.844 60 D CB -0.694 40.199 40.800 0.155 0.000 0.944 60 D HN 0.276 nan 8.370 nan 0.000 0.447 61 F N 1.680 121.706 119.950 0.126 0.000 2.031 61 F HA -0.139 4.388 4.527 0.000 0.000 0.295 61 F C 2.393 178.269 175.800 0.126 0.000 1.133 61 F CA 1.128 59.186 58.000 0.097 0.000 1.188 61 F CB -0.625 38.416 39.000 0.070 0.000 0.974 61 F HN -0.161 nan 8.300 nan 0.000 0.473 62 L N -0.252 121.067 121.223 0.160 0.000 2.081 62 L HA -0.309 4.031 4.340 0.000 0.000 0.212 62 L C 2.709 179.565 176.870 -0.023 0.000 1.080 62 L CA 1.660 56.519 54.840 0.031 0.000 0.754 62 L CB -1.149 41.052 42.059 0.236 0.000 0.893 62 L HN 0.353 nan 8.230 nan 0.000 0.433 63 H N 0.264 119.332 119.070 -0.003 0.000 2.293 63 H HA -0.134 4.422 4.556 0.000 0.000 0.300 63 H C 2.144 177.458 175.328 -0.023 0.000 1.082 63 H CA 1.832 57.880 56.048 0.000 0.000 1.308 63 H CB 0.160 29.942 29.762 0.034 0.000 1.375 63 H HN 0.319 nan 8.280 nan 0.000 0.495 64 A N 1.325 124.211 122.820 0.110 0.000 1.873 64 A HA -0.145 4.175 4.320 0.000 0.000 0.215 64 A C 2.658 180.158 177.584 -0.140 0.000 1.186 64 A CA 1.558 53.575 52.037 -0.033 0.000 0.616 64 A CB -0.615 18.323 19.000 -0.103 0.000 0.823 64 A HN 0.449 nan 8.150 nan 0.000 0.442 65 R N -0.329 119.961 120.500 -0.350 0.000 2.082 65 R HA -0.187 4.153 4.340 0.000 0.000 0.234 65 R C 1.570 177.784 176.300 -0.143 0.000 1.136 65 R CA 2.074 57.956 56.100 -0.363 0.000 0.935 65 R CB -0.520 29.374 30.300 -0.677 0.000 0.842 65 R HN 0.427 nan 8.270 nan 0.000 0.430 66 D N -0.338 119.993 120.400 -0.114 0.000 2.149 66 D HA -0.201 4.439 4.640 0.000 0.000 0.198 66 D C 1.875 178.192 176.300 0.028 0.000 0.990 66 D CA 1.118 55.094 54.000 -0.039 0.000 0.839 66 D CB -0.534 40.227 40.800 -0.064 0.000 0.948 66 D HN 0.401 nan 8.370 nan 0.000 0.460 67 H N 0.802 119.835 119.070 -0.061 0.000 2.319 67 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 67 H C 2.292 177.627 175.328 0.012 0.000 1.092 67 H CA 1.496 57.541 56.048 -0.004 0.000 1.302 67 H CB -0.774 29.030 29.762 0.070 0.000 1.373 67 H HN 0.205 nan 8.280 nan 0.000 0.497 68 c N 0.327 119.036 118.600 0.183 0.000 2.436 68 c HA -0.100 4.470 4.570 0.000 0.000 0.277 68 c C 3.019 177.183 174.090 0.124 0.000 1.241 68 c CA 1.205 57.574 56.329 0.068 0.000 1.721 68 c CB -1.250 41.232 42.510 -0.047 0.000 2.043 68 c HN 0.424 nan 8.230 nan 0.000 0.472 69 V N 2.039 122.008 119.914 0.090 0.000 2.453 69 V HA -0.220 3.900 4.120 0.000 0.000 0.252 69 V C 2.913 179.073 176.094 0.109 0.000 1.068 69 V CA 2.268 64.626 62.300 0.097 0.000 1.070 69 V CB -1.539 30.325 31.823 0.068 0.000 0.664 69 V HN 0.744 nan 8.190 nan 0.000 0.461 70 A N -0.456 122.419 122.820 0.091 0.000 1.851 70 A HA -0.295 4.025 4.320 0.000 0.000 0.216 70 A C 2.021 179.617 177.584 0.020 0.000 1.195 70 A CA 2.290 54.325 52.037 -0.005 0.000 0.622 70 A CB -0.973 17.986 19.000 -0.068 0.000 0.831 70 A HN 0.628 nan 8.150 nan 0.000 0.444 71 H N -0.134 118.930 119.070 -0.011 0.000 2.496 71 H HA -0.108 4.448 4.556 -0.000 0.000 0.296 71 H C 1.844 177.186 175.328 0.024 0.000 1.107 71 H CA 1.960 58.013 56.048 0.007 0.000 1.263 71 H CB 0.025 29.822 29.762 0.059 0.000 1.369 71 H HN 0.636 nan 8.280 nan 0.000 0.541 72 K N -1.268 119.230 120.400 0.165 0.000 2.354 72 K HA 0.088 4.408 4.320 0.000 0.000 0.210 72 K C 1.722 178.410 176.600 0.146 0.000 1.184 72 K CA 0.239 56.605 56.287 0.131 0.000 0.880 72 K CB -0.333 32.239 32.500 0.121 0.000 1.328 72 K HN -0.056 nan 8.250 nan 0.000 0.466 73 L N 1.963 123.285 121.223 0.166 0.000 2.195 73 L HA -0.245 4.095 4.340 0.000 0.000 0.225 73 L C 1.725 178.768 176.870 0.288 0.000 1.096 73 L CA 1.909 56.876 54.840 0.212 0.000 0.814 73 L CB -0.736 41.474 42.059 0.251 0.000 0.901 73 L HN 0.242 nan 8.230 nan 0.000 0.446 74 F N -0.702 119.252 119.950 0.007 0.000 2.502 74 F HA -0.138 4.389 4.527 0.000 0.000 0.298 74 F C 2.125 177.922 175.800 -0.004 0.000 1.111 74 F CA 0.459 58.457 58.000 -0.003 0.000 1.445 74 F CB -0.265 38.727 39.000 -0.013 0.000 1.081 74 F HN 0.329 nan 8.300 nan 0.000 0.558 75 N N 0.644 119.442 118.700 0.164 0.000 2.270 75 N HA -0.118 4.622 4.740 0.000 0.000 0.181 75 N C 1.367 176.902 175.510 0.042 0.000 1.016 75 N CA 0.990 54.091 53.050 0.084 0.000 0.870 75 N CB -0.265 38.259 38.487 0.063 0.000 0.979 75 N HN 0.359 nan 8.380 nan 0.000 0.431 76 K N 0.417 120.840 120.400 0.038 0.000 2.418 76 K HA 0.166 4.486 4.320 0.000 0.000 0.195 76 K C 0.535 177.123 176.600 -0.021 0.000 1.035 76 K CA 0.126 56.419 56.287 0.009 0.000 1.003 76 K CB 0.383 32.892 32.500 0.015 0.000 0.793 76 K HN 0.100 nan 8.250 nan 0.000 0.494 77 L N 0.998 122.190 121.223 -0.051 0.000 2.375 77 L HA 0.246 4.586 4.340 0.000 0.000 0.268 77 L C 0.468 177.272 176.870 -0.109 0.000 1.058 77 L CA -0.616 54.152 54.840 -0.120 0.000 0.803 77 L CB 1.111 43.012 42.059 -0.264 0.000 1.212 77 L HN -0.098 nan 8.230 nan 0.000 0.451 78 K N 0.000 120.336 120.400 -0.107 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 78 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543