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 3l75_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 0.002 0.000 0.000 9 E CA 0.000 56.401 56.400 0.002 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N -0.680 119.521 120.200 0.002 0.000 3.293 10 E HA 0.201 4.551 4.350 0.000 0.000 0.218 10 E C -0.406 176.195 176.600 0.001 0.000 1.112 10 E CA 0.379 56.780 56.400 0.001 0.000 1.642 10 E CB 0.376 30.076 29.700 0.001 0.000 1.630 10 E HN 0.478 nan 8.360 nan 0.000 0.820 11 E N 1.733 121.933 120.200 0.001 0.000 2.384 11 E HA 0.377 4.727 4.350 0.000 0.000 0.266 11 E C -0.460 176.141 176.600 0.001 0.000 1.012 11 E CA 0.385 56.785 56.400 0.000 0.000 0.901 11 E CB 0.603 30.302 29.700 -0.000 0.000 0.967 11 E HN 0.095 nan 8.360 nan 0.000 0.435 12 E N 2.252 122.453 120.200 0.001 0.000 2.830 12 E HA 0.141 4.491 4.350 0.000 0.000 0.333 12 E C -1.821 174.780 176.600 0.003 0.000 0.974 12 E CA -0.578 55.824 56.400 0.003 0.000 0.819 12 E CB 0.624 30.326 29.700 0.004 0.000 1.293 12 E HN 0.324 nan 8.360 nan 0.000 0.419 13 L N 5.301 126.526 121.223 0.002 0.000 2.325 13 L HA 0.429 4.769 4.340 0.000 0.000 0.284 13 L C -1.417 175.456 176.870 0.005 0.000 1.089 13 L CA -0.031 54.810 54.840 0.002 0.000 0.836 13 L CB 1.048 43.107 42.059 0.001 0.000 1.184 13 L HN 0.357 nan 8.230 nan 0.000 0.444 14 V N 4.424 124.341 119.914 0.006 0.000 2.487 14 V HA 0.303 4.423 4.120 0.000 0.000 0.298 14 V C -0.460 175.640 176.094 0.010 0.000 1.028 14 V CA -0.911 61.395 62.300 0.010 0.000 0.860 14 V CB 1.742 33.571 31.823 0.011 0.000 0.991 14 V HN 0.613 nan 8.190 nan 0.000 0.427 15 D N 7.607 128.015 120.400 0.013 0.000 2.339 15 D HA 0.196 4.836 4.640 0.000 0.000 0.256 15 D C -1.033 175.280 176.300 0.022 0.000 1.214 15 D CA -1.872 52.137 54.000 0.015 0.000 0.877 15 D CB 1.909 42.719 40.800 0.017 0.000 1.111 15 D HN 0.248 nan 8.370 nan 0.000 0.478 16 P HA -0.223 nan 4.420 nan 0.000 0.217 16 P C 1.706 179.031 177.300 0.042 0.000 1.148 16 P CA 0.469 63.586 63.100 0.029 0.000 0.834 16 P CB 0.333 32.050 31.700 0.027 0.000 0.783 17 L N -0.046 121.204 121.223 0.045 0.000 2.129 17 L HA -0.138 4.202 4.340 0.000 0.000 0.212 17 L C 2.145 179.045 176.870 0.049 0.000 1.087 17 L CA 2.182 57.053 54.840 0.051 0.000 0.757 17 L CB -1.583 40.505 42.059 0.049 0.000 0.896 17 L HN -0.053 nan 8.230 nan 0.000 0.434 18 T N -1.460 113.120 114.554 0.044 0.000 2.732 18 T HA -0.137 4.213 4.350 0.000 0.000 0.261 18 T C 1.713 176.445 174.700 0.055 0.000 1.040 18 T CA 1.767 63.895 62.100 0.047 0.000 1.145 18 T CB -0.510 68.381 68.868 0.039 0.000 0.866 18 T HN 0.409 nan 8.240 nan 0.000 0.427 19 T N 2.658 117.242 114.554 0.049 0.000 2.570 19 T HA -0.097 4.253 4.350 0.000 0.000 0.266 19 T C 1.989 176.738 174.700 0.081 0.000 1.071 19 T CA 1.447 63.579 62.100 0.054 0.000 1.172 19 T CB -0.643 68.246 68.868 0.035 0.000 0.864 19 T HN 0.289 nan 8.240 nan 0.000 0.421 20 I N 0.521 121.137 120.570 0.076 0.000 2.194 20 I HA -0.231 3.939 4.170 0.000 0.000 0.246 20 I C 2.868 179.056 176.117 0.119 0.000 1.093 20 I CA 1.440 62.804 61.300 0.107 0.000 1.355 20 I CB -0.418 37.631 38.000 0.082 0.000 1.046 20 I HN 0.177 nan 8.210 nan 0.000 0.413 21 R N 0.682 121.231 120.500 0.082 0.000 2.091 21 R HA -0.185 4.155 4.340 0.000 0.000 0.238 21 R C 2.179 178.528 176.300 0.082 0.000 1.136 21 R CA 1.585 57.725 56.100 0.067 0.000 0.959 21 R CB -0.236 30.099 30.300 0.058 0.000 0.856 21 R HN 0.491 nan 8.270 nan 0.000 0.437 22 E N -1.014 119.243 120.200 0.095 0.000 2.106 22 E HA -0.225 4.125 4.350 0.000 0.000 0.192 22 E C 1.814 178.476 176.600 0.103 0.000 0.984 22 E CA 1.190 57.648 56.400 0.095 0.000 0.806 22 E CB -0.151 29.601 29.700 0.086 0.000 0.750 22 E HN 0.435 nan 8.360 nan 0.000 0.458 23 H N 0.300 119.392 119.070 0.037 0.000 2.326 23 H HA -0.074 4.482 4.556 0.000 0.000 0.301 23 H C 1.937 177.283 175.328 0.031 0.000 1.081 23 H CA 1.707 57.774 56.048 0.031 0.000 1.334 23 H CB -0.425 29.353 29.762 0.025 0.000 1.385 23 H HN 0.112 nan 8.280 nan 0.000 0.504 24 c N 0.962 119.515 118.600 -0.078 0.000 2.419 24 c HA -0.063 4.507 4.570 0.000 0.000 0.281 24 c C 2.321 176.360 174.090 -0.086 0.000 1.336 24 c CA 1.119 57.373 56.329 -0.126 0.000 1.770 24 c CB -0.758 41.736 42.510 -0.026 0.000 1.929 24 c HN 0.679 nan 8.230 nan 0.000 0.509 25 E N -0.070 120.126 120.200 -0.007 0.000 2.478 25 E HA -0.111 4.239 4.350 0.000 0.000 0.198 25 E C 1.304 177.934 176.600 0.051 0.000 1.046 25 E CA 0.498 56.954 56.400 0.094 0.000 0.870 25 E CB 0.006 29.814 29.700 0.179 0.000 0.818 25 E HN 0.582 nan 8.360 nan 0.000 0.527 26 Q N 0.344 120.115 119.800 -0.048 0.000 2.225 26 Q HA 0.145 4.485 4.340 0.000 0.000 0.259 26 Q C -0.437 175.506 176.000 -0.096 0.000 0.872 26 Q CA 0.200 55.968 55.803 -0.059 0.000 1.042 26 Q CB 1.077 29.773 28.738 -0.070 0.000 1.142 26 Q HN 0.004 nan 8.270 nan 0.000 0.463 27 T N 0.016 114.523 114.554 -0.077 0.000 2.902 27 T HA 0.120 4.470 4.350 0.000 0.000 0.283 27 T C 1.296 175.982 174.700 -0.024 0.000 1.009 27 T CA -0.433 61.623 62.100 -0.073 0.000 1.051 27 T CB 2.003 70.820 68.868 -0.085 0.000 0.999 27 T HN 0.266 nan 8.240 nan 0.000 0.474 28 E N 2.300 122.485 120.200 -0.024 0.000 2.049 28 E HA -0.224 4.126 4.350 0.000 0.000 0.198 28 E C 1.619 178.222 176.600 0.005 0.000 1.007 28 E CA 1.714 58.108 56.400 -0.009 0.000 0.809 28 E CB 0.079 29.771 29.700 -0.015 0.000 0.749 28 E HN 0.512 nan 8.360 nan 0.000 0.450 29 K N -0.217 120.179 120.400 -0.006 0.000 2.063 29 K HA -0.166 4.154 4.320 0.000 0.000 0.208 29 K C 2.382 179.015 176.600 0.054 0.000 1.048 29 K CA 1.564 57.854 56.287 0.005 0.000 0.928 29 K CB -0.240 32.244 32.500 -0.027 0.000 0.713 29 K HN 0.277 nan 8.250 nan 0.000 0.442 30 C N 0.350 119.690 119.300 0.066 0.000 2.453 30 C HA -0.062 4.398 4.460 0.000 0.000 0.277 30 C C 2.713 177.845 174.990 0.237 0.000 1.262 30 C CA 0.295 59.425 59.018 0.187 0.000 1.718 30 C CB -0.542 27.284 27.740 0.145 0.000 2.031 30 C HN 0.254 nan 8.230 nan 0.000 0.480 31 V N 1.369 121.353 119.914 0.117 0.000 2.282 31 V HA -0.284 3.836 4.120 0.000 0.000 0.249 31 V C 2.451 178.574 176.094 0.048 0.000 1.057 31 V CA 1.995 64.334 62.300 0.066 0.000 1.032 31 V CB -0.695 31.145 31.823 0.028 0.000 0.645 31 V HN 0.577 nan 8.190 nan 0.000 0.447 32 K N 0.146 120.575 120.400 0.047 0.000 2.032 32 K HA -0.159 4.161 4.320 0.000 0.000 0.209 32 K C 2.352 178.980 176.600 0.046 0.000 1.048 32 K CA 1.573 57.879 56.287 0.032 0.000 0.927 32 K CB -0.489 32.025 32.500 0.024 0.000 0.712 32 K HN 0.481 nan 8.250 nan 0.000 0.441 33 A N 1.807 124.689 122.820 0.102 0.000 1.858 33 A HA -0.222 4.098 4.320 0.000 0.000 0.216 33 A C 2.121 179.748 177.584 0.071 0.000 1.190 33 A CA 1.881 54.005 52.037 0.144 0.000 0.617 33 A CB -0.528 18.644 19.000 0.287 0.000 0.827 33 A HN 0.200 nan 8.150 nan 0.000 0.443 34 R N 0.421 120.934 120.500 0.021 0.000 2.103 34 R HA -0.191 4.149 4.340 0.000 0.000 0.242 34 R C 1.950 178.146 176.300 -0.174 0.000 1.142 34 R CA 2.378 58.289 56.100 -0.314 0.000 0.960 34 R CB -0.811 29.293 30.300 -0.327 0.000 0.858 34 R HN 0.688 nan 8.270 nan 0.000 0.439 35 E N -0.106 120.048 120.200 -0.077 0.000 2.038 35 E HA -0.217 4.133 4.350 0.000 0.000 0.195 35 E C 1.974 178.544 176.600 -0.050 0.000 1.000 35 E CA 1.678 58.044 56.400 -0.056 0.000 0.803 35 E CB -0.018 29.666 29.700 -0.027 0.000 0.750 35 E HN 0.412 nan 8.360 nan 0.000 0.448 36 R N 0.023 120.504 120.500 -0.031 0.000 2.152 36 R HA -0.137 4.203 4.340 0.000 0.000 0.232 36 R C 2.464 178.741 176.300 -0.038 0.000 1.117 36 R CA 0.820 56.905 56.100 -0.025 0.000 0.981 36 R CB -0.344 29.953 30.300 -0.006 0.000 0.870 36 R HN 0.207 nan 8.270 nan 0.000 0.451 37 L N 1.780 122.968 121.223 -0.060 0.000 2.005 37 L HA -0.126 4.214 4.340 0.000 0.000 0.207 37 L C 1.817 178.639 176.870 -0.081 0.000 1.072 37 L CA 1.799 56.594 54.840 -0.075 0.000 0.744 37 L CB -0.404 41.574 42.059 -0.134 0.000 0.895 37 L HN 0.089 nan 8.230 nan 0.000 0.433 38 E N -0.417 119.724 120.200 -0.098 0.000 2.118 38 E HA -0.245 4.105 4.350 0.000 0.000 0.195 38 E C 2.253 178.821 176.600 -0.054 0.000 0.992 38 E CA 1.573 57.926 56.400 -0.079 0.000 0.804 38 E CB -0.343 29.307 29.700 -0.083 0.000 0.741 38 E HN 0.521 nan 8.360 nan 0.000 0.458 39 L N 0.498 121.693 121.223 -0.047 0.000 2.046 39 L HA -0.211 4.129 4.340 0.000 0.000 0.208 39 L C 2.839 179.690 176.870 -0.032 0.000 1.077 39 L CA 0.868 55.687 54.840 -0.034 0.000 0.747 39 L CB -0.548 41.493 42.059 -0.029 0.000 0.896 39 L HN 0.347 nan 8.230 nan 0.000 0.432 40 c N 0.390 118.968 118.600 -0.036 0.000 2.442 40 c HA -0.214 4.356 4.570 0.000 0.000 0.279 40 c C 2.585 176.654 174.090 -0.035 0.000 1.237 40 c CA 1.393 57.702 56.329 -0.035 0.000 1.722 40 c CB -0.589 41.898 42.510 -0.039 0.000 2.056 40 c HN 0.671 nan 8.230 nan 0.000 0.469 41 D N 0.393 120.769 120.400 -0.040 0.000 2.126 41 D HA -0.158 4.482 4.640 0.000 0.000 0.190 41 D C 2.212 178.495 176.300 -0.030 0.000 1.001 41 D CA 2.480 56.458 54.000 -0.037 0.000 0.841 41 D CB -0.231 40.543 40.800 -0.043 0.000 0.949 41 D HN 0.589 nan 8.370 nan 0.000 0.446 42 A N 0.678 123.480 122.820 -0.030 0.000 1.859 42 A HA -0.294 4.026 4.320 0.000 0.000 0.217 42 A C 2.246 179.818 177.584 -0.019 0.000 1.198 42 A CA 2.877 54.900 52.037 -0.024 0.000 0.629 42 A CB -1.000 17.985 19.000 -0.024 0.000 0.830 42 A HN 0.518 nan 8.150 nan 0.000 0.446 43 R N -0.605 119.883 120.500 -0.020 0.000 2.092 43 R HA -0.043 4.297 4.340 0.000 0.000 0.231 43 R C 1.681 177.972 176.300 -0.015 0.000 1.119 43 R CA 1.736 57.827 56.100 -0.016 0.000 0.970 43 R CB -0.979 29.311 30.300 -0.016 0.000 0.864 43 R HN 0.251 nan 8.270 nan 0.000 0.440 44 V N 1.314 121.217 119.914 -0.020 0.000 2.358 44 V HA -0.194 3.926 4.120 0.000 0.000 0.246 44 V C 2.296 178.381 176.094 -0.015 0.000 1.047 44 V CA 2.088 64.376 62.300 -0.020 0.000 1.035 44 V CB -0.437 31.369 31.823 -0.027 0.000 0.658 44 V HN 0.401 nan 8.190 nan 0.000 0.452 45 S N 1.017 116.708 115.700 -0.015 0.000 2.399 45 S HA -0.166 4.304 4.470 0.000 0.000 0.231 45 S C 2.133 176.729 174.600 -0.006 0.000 1.022 45 S CA 1.596 59.790 58.200 -0.011 0.000 0.983 45 S CB -0.363 62.830 63.200 -0.013 0.000 0.803 45 S HN 0.818 nan 8.310 nan 0.000 0.480 46 S N 1.089 116.785 115.700 -0.006 0.000 2.522 46 S HA 0.109 4.579 4.470 0.000 0.000 0.227 46 S C 0.622 175.224 174.600 0.003 0.000 0.986 46 S CA -0.088 58.110 58.200 -0.002 0.000 0.929 46 S CB -0.038 63.160 63.200 -0.004 0.000 0.769 46 S HN 0.322 nan 8.310 nan 0.000 0.529 47 R N 0.515 121.018 120.500 0.005 0.000 2.540 47 R HA 0.546 4.886 4.340 0.000 0.000 0.287 47 R C -0.032 176.284 176.300 0.026 0.000 0.980 47 R CA -0.230 55.880 56.100 0.016 0.000 0.966 47 R CB 1.247 31.556 30.300 0.014 0.000 1.106 47 R HN 0.120 nan 8.270 nan 0.000 0.480 48 S N 0.115 115.844 115.700 0.048 0.000 2.539 48 S HA 0.041 4.511 4.470 0.000 0.000 0.221 48 S C -0.275 174.409 174.600 0.141 0.000 0.987 48 S CA 0.000 58.240 58.200 0.067 0.000 0.929 48 S CB -0.011 63.219 63.200 0.050 0.000 0.832 48 S HN 0.575 nan 8.310 nan 0.000 0.492 49 H N 0.990 120.055 119.070 -0.008 0.000 2.803 49 H HA 0.373 4.929 4.556 0.000 0.000 0.219 49 H C -0.756 174.567 175.328 -0.009 0.000 1.379 49 H CA -0.090 55.954 56.048 -0.007 0.000 1.415 49 H CB 0.253 30.011 29.762 -0.006 0.000 1.943 49 H HN 0.089 nan 8.280 nan 0.000 0.569 50 T N 0.210 114.709 114.554 -0.091 0.000 2.912 50 T HA 0.209 4.559 4.350 0.000 0.000 0.299 50 T C 0.574 175.207 174.700 -0.111 0.000 1.052 50 T CA -0.551 61.495 62.100 -0.090 0.000 0.996 50 T CB 1.331 70.180 68.868 -0.033 0.000 1.070 50 T HN 0.374 nan 8.240 nan 0.000 0.465 51 E N 1.797 121.934 120.200 -0.105 0.000 2.299 51 E HA 0.042 4.392 4.350 0.000 0.000 0.193 51 E C 0.748 177.310 176.600 -0.064 0.000 0.998 51 E CA 0.171 56.518 56.400 -0.089 0.000 0.851 51 E CB 0.025 29.677 29.700 -0.081 0.000 0.795 51 E HN 0.803 nan 8.360 nan 0.000 0.492 52 E N 1.284 121.451 120.200 -0.056 0.000 2.492 52 E HA -0.122 4.228 4.350 0.000 0.000 0.266 52 E C -0.423 176.146 176.600 -0.053 0.000 1.047 52 E CA 0.688 57.058 56.400 -0.050 0.000 0.968 52 E CB 0.421 30.096 29.700 -0.041 0.000 0.960 52 E HN -0.034 nan 8.360 nan 0.000 0.452 53 Q N 2.104 121.868 119.800 -0.060 0.000 2.418 53 Q HA 0.349 4.689 4.340 0.000 0.000 0.282 53 Q C -0.980 174.970 176.000 -0.083 0.000 1.044 53 Q CA -0.960 54.802 55.803 -0.069 0.000 0.813 53 Q CB 1.906 30.598 28.738 -0.078 0.000 1.428 53 Q HN 0.607 nan 8.270 nan 0.000 0.402 54 c N 1.123 119.671 118.600 -0.086 0.000 2.492 54 c HA 0.113 4.683 4.570 0.000 0.000 0.317 54 c C 1.780 175.781 174.090 -0.148 0.000 1.347 54 c CA -0.102 56.171 56.329 -0.093 0.000 1.759 54 c CB -1.434 41.039 42.510 -0.062 0.000 2.127 54 c HN 0.856 nan 8.230 nan 0.000 0.579 55 T N 1.167 115.581 114.554 -0.235 0.000 2.684 55 T HA -0.250 4.100 4.350 0.000 0.000 0.267 55 T C 1.809 176.128 174.700 -0.635 0.000 1.036 55 T CA 1.998 63.803 62.100 -0.492 0.000 1.148 55 T CB -0.113 68.426 68.868 -0.548 0.000 0.863 55 T HN 0.785 nan 8.240 nan 0.000 0.436 56 E N 0.995 120.975 120.200 -0.366 0.000 2.058 56 E HA -0.233 4.117 4.350 0.000 0.000 0.194 56 E C 1.977 178.543 176.600 -0.056 0.000 0.997 56 E CA 1.451 57.732 56.400 -0.198 0.000 0.801 56 E CB -0.024 29.615 29.700 -0.101 0.000 0.746 56 E HN 0.466 nan 8.360 nan 0.000 0.450 57 E N 0.541 120.714 120.200 -0.045 0.000 2.150 57 E HA -0.142 4.208 4.350 0.000 0.000 0.193 57 E C 1.862 178.526 176.600 0.107 0.000 0.985 57 E CA 0.712 57.128 56.400 0.027 0.000 0.814 57 E CB -0.266 29.431 29.700 -0.004 0.000 0.752 57 E HN 0.255 nan 8.360 nan 0.000 0.466 58 L N -0.032 121.234 121.223 0.072 0.000 2.017 58 L HA -0.103 4.237 4.340 0.000 0.000 0.208 58 L C 1.728 178.843 176.870 0.408 0.000 1.073 58 L CA 1.727 56.693 54.840 0.209 0.000 0.745 58 L CB -0.546 41.589 42.059 0.127 0.000 0.894 58 L HN 0.017 nan 8.230 nan 0.000 0.432 59 F N 0.467 120.485 119.950 0.114 0.000 2.134 59 F HA -0.169 4.358 4.527 0.000 0.000 0.299 59 F C 2.485 178.356 175.800 0.118 0.000 1.097 59 F CA 1.167 59.230 58.000 0.105 0.000 1.264 59 F CB -1.341 37.703 39.000 0.072 0.000 1.001 59 F HN 0.216 nan 8.300 nan 0.000 0.479 60 D N -0.401 120.174 120.400 0.291 0.000 2.133 60 D HA -0.228 4.412 4.640 0.000 0.000 0.195 60 D C 2.184 178.609 176.300 0.208 0.000 0.997 60 D CA 1.153 55.255 54.000 0.171 0.000 0.840 60 D CB -0.683 40.186 40.800 0.114 0.000 0.947 60 D HN 0.241 nan 8.370 nan 0.000 0.452 61 F N 1.322 121.342 119.950 0.117 0.000 2.060 61 F HA -0.063 4.464 4.527 0.000 0.000 0.295 61 F C 2.235 178.103 175.800 0.114 0.000 1.120 61 F CA 1.008 59.065 58.000 0.094 0.000 1.205 61 F CB -0.578 38.465 39.000 0.073 0.000 0.986 61 F HN -0.145 nan 8.300 nan 0.000 0.470 62 L N -0.213 120.974 121.223 -0.061 0.000 2.079 62 L HA -0.285 4.055 4.340 0.000 0.000 0.210 62 L C 2.761 179.560 176.870 -0.118 0.000 1.081 62 L CA 1.745 56.486 54.840 -0.166 0.000 0.752 62 L CB -1.170 40.922 42.059 0.055 0.000 0.896 62 L HN 0.351 nan 8.230 nan 0.000 0.433 63 H N 0.449 119.468 119.070 -0.085 0.000 2.353 63 H HA -0.142 4.414 4.556 0.000 0.000 0.300 63 H C 2.079 177.364 175.328 -0.072 0.000 1.090 63 H CA 1.806 57.817 56.048 -0.062 0.000 1.327 63 H CB 0.282 30.035 29.762 -0.013 0.000 1.383 63 H HN 0.314 nan 8.280 nan 0.000 0.508 64 A N 1.450 124.348 122.820 0.130 0.000 1.872 64 A HA -0.112 4.208 4.320 0.000 0.000 0.214 64 A C 2.677 180.202 177.584 -0.098 0.000 1.187 64 A CA 1.311 53.369 52.037 0.035 0.000 0.614 64 A CB -0.597 18.403 19.000 0.001 0.000 0.826 64 A HN 0.452 nan 8.150 nan 0.000 0.442 65 R N -0.215 120.118 120.500 -0.277 0.000 2.082 65 R HA -0.181 4.159 4.340 0.000 0.000 0.234 65 R C 1.469 177.680 176.300 -0.149 0.000 1.136 65 R CA 2.028 57.952 56.100 -0.293 0.000 0.935 65 R CB -0.469 29.489 30.300 -0.570 0.000 0.842 65 R HN 0.413 nan 8.270 nan 0.000 0.430 66 D N -0.365 119.939 120.400 -0.160 0.000 2.178 66 D HA -0.202 4.438 4.640 0.000 0.000 0.201 66 D C 1.829 178.089 176.300 -0.066 0.000 0.980 66 D CA 1.069 55.002 54.000 -0.112 0.000 0.842 66 D CB -0.480 40.236 40.800 -0.139 0.000 0.948 66 D HN 0.431 nan 8.370 nan 0.000 0.472 67 H N 0.598 119.565 119.070 -0.171 0.000 2.387 67 H HA -0.104 4.452 4.556 0.000 0.000 0.299 67 H C 2.213 177.534 175.328 -0.011 0.000 1.090 67 H CA 1.324 57.304 56.048 -0.113 0.000 1.332 67 H CB -0.592 29.093 29.762 -0.128 0.000 1.386 67 H HN 0.188 nan 8.280 nan 0.000 0.516 68 c N 0.504 119.225 118.600 0.202 0.000 2.432 68 c HA -0.076 4.494 4.570 0.000 0.000 0.277 68 c C 2.986 177.124 174.090 0.080 0.000 1.249 68 c CA 1.043 57.435 56.329 0.104 0.000 1.725 68 c CB -1.204 41.316 42.510 0.017 0.000 2.028 68 c HN 0.417 nan 8.230 nan 0.000 0.477 69 V N 2.151 122.087 119.914 0.035 0.000 2.282 69 V HA -0.215 3.905 4.120 0.000 0.000 0.249 69 V C 3.007 179.103 176.094 0.003 0.000 1.057 69 V CA 2.384 64.699 62.300 0.025 0.000 1.032 69 V CB -1.602 30.218 31.823 -0.006 0.000 0.645 69 V HN 0.707 nan 8.190 nan 0.000 0.447 70 A N -0.685 122.101 122.820 -0.056 0.000 1.997 70 A HA -0.318 4.002 4.320 0.000 0.000 0.221 70 A C 1.982 179.442 177.584 -0.206 0.000 1.172 70 A CA 2.520 54.438 52.037 -0.198 0.000 0.645 70 A CB -0.820 18.013 19.000 -0.278 0.000 0.813 70 A HN 0.723 nan 8.150 nan 0.000 0.454 71 H N -0.777 118.190 119.070 -0.172 0.000 2.428 71 H HA 0.033 4.589 4.556 0.000 0.000 0.296 71 H C 1.923 177.217 175.328 -0.057 0.000 1.062 71 H CA 1.823 57.802 56.048 -0.115 0.000 1.350 71 H CB 0.076 29.804 29.762 -0.058 0.000 1.403 71 H HN 0.491 nan 8.280 nan 0.000 0.533 72 K N -0.499 119.959 120.400 0.096 0.000 2.262 72 K HA 0.087 4.407 4.320 0.000 0.000 0.200 72 K C 1.777 178.428 176.600 0.084 0.000 1.058 72 K CA 0.096 56.429 56.287 0.078 0.000 0.974 72 K CB -0.432 32.115 32.500 0.080 0.000 0.910 72 K HN -0.026 nan 8.250 nan 0.000 0.484 73 L N 1.070 122.347 121.223 0.089 0.000 2.030 73 L HA -0.200 4.140 4.340 0.000 0.000 0.222 73 L C 1.689 178.737 176.870 0.297 0.000 1.082 73 L CA 1.908 56.845 54.840 0.162 0.000 0.785 73 L CB -0.610 41.551 42.059 0.170 0.000 0.895 73 L HN 0.265 nan 8.230 nan 0.000 0.439 74 F N -0.946 118.991 119.950 -0.022 0.000 2.451 74 F HA -0.162 4.365 4.527 0.000 0.000 0.299 74 F C 2.206 177.994 175.800 -0.021 0.000 1.101 74 F CA 0.275 58.260 58.000 -0.026 0.000 1.436 74 F CB -0.280 38.697 39.000 -0.039 0.000 1.074 74 F HN 0.305 nan 8.300 nan 0.000 0.553 75 N N 0.860 119.660 118.700 0.166 0.000 2.223 75 N HA -0.142 4.598 4.740 0.000 0.000 0.185 75 N C 1.264 176.804 175.510 0.050 0.000 1.016 75 N CA 1.185 54.285 53.050 0.083 0.000 0.863 75 N CB -0.209 38.313 38.487 0.058 0.000 0.983 75 N HN 0.365 nan 8.380 nan 0.000 0.429 76 K N 0.089 120.521 120.400 0.055 0.000 2.404 76 K HA 0.213 4.533 4.320 0.000 0.000 0.194 76 K C 0.468 177.069 176.600 0.002 0.000 1.023 76 K CA 0.030 56.332 56.287 0.025 0.000 1.094 76 K CB 0.586 33.103 32.500 0.028 0.000 0.841 76 K HN 0.062 nan 8.250 nan 0.000 0.523 77 L N 0.745 121.958 121.223 -0.016 0.000 2.387 77 L HA 0.335 4.675 4.340 0.000 0.000 0.266 77 L C 0.249 177.062 176.870 -0.095 0.000 1.059 77 L CA -0.820 53.970 54.840 -0.083 0.000 0.801 77 L CB 1.052 42.999 42.059 -0.187 0.000 1.223 77 L HN -0.077 nan 8.230 nan 0.000 0.456 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 56.234 56.287 -0.089 0.000 0.838 78 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543