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 3h1h_1_U DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTIR EHcEQTEKCV KARERLELcD ARVSSRSHTE EQcTEELFDF DATA SEQUENCE LHARDHcVAH KLFNKLK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.600 176.600 -0.001 0.000 1.382 12 E CA 0.000 56.400 56.400 0.000 0.000 0.976 12 E CB 0.000 29.701 29.700 0.002 0.000 0.812 13 L N 1.521 122.744 121.223 -0.000 0.000 2.445 13 L HA 0.586 4.926 4.340 0.000 0.000 0.262 13 L C -1.341 175.529 176.870 0.000 0.000 0.974 13 L CA -0.923 53.916 54.840 -0.002 0.000 0.822 13 L CB 2.229 44.286 42.059 -0.004 0.000 1.339 13 L HN 0.322 nan 8.230 nan 0.000 0.409 14 V N 1.050 120.964 119.914 -0.000 0.000 2.495 14 V HA 0.295 4.415 4.120 0.000 0.000 0.298 14 V C -0.614 175.481 176.094 0.001 0.000 1.031 14 V CA -0.708 61.593 62.300 0.003 0.000 0.871 14 V CB 1.860 33.685 31.823 0.004 0.000 0.988 14 V HN 0.594 nan 8.190 nan 0.000 0.432 15 D N 7.322 127.725 120.400 0.004 0.000 2.352 15 D HA 0.221 4.861 4.640 0.000 0.000 0.245 15 D C -1.067 175.238 176.300 0.009 0.000 1.224 15 D CA -2.048 51.954 54.000 0.003 0.000 0.879 15 D CB 1.828 42.632 40.800 0.007 0.000 1.057 15 D HN 0.272 nan 8.370 nan 0.000 0.491 16 P HA -0.216 nan 4.420 nan 0.000 0.223 16 P C 1.525 178.841 177.300 0.028 0.000 1.140 16 P CA 0.359 63.467 63.100 0.012 0.000 0.783 16 P CB 0.445 32.147 31.700 0.004 0.000 0.759 17 L N 1.225 122.465 121.223 0.028 0.000 1.973 17 L HA -0.127 4.213 4.340 0.000 0.000 0.208 17 L C 2.502 179.399 176.870 0.045 0.000 1.073 17 L CA 3.066 57.930 54.840 0.041 0.000 0.746 17 L CB -1.951 40.130 42.059 0.035 0.000 0.891 17 L HN 0.035 nan 8.230 nan 0.000 0.433 18 T N -4.249 110.328 114.554 0.039 0.000 2.778 18 T HA -0.219 4.131 4.350 0.000 0.000 0.269 18 T C 1.754 176.485 174.700 0.052 0.000 1.050 18 T CA 1.930 64.056 62.100 0.044 0.000 1.137 18 T CB -1.276 67.614 68.868 0.037 0.000 0.860 18 T HN 0.423 nan 8.240 nan 0.000 0.468 19 T N 2.041 116.622 114.554 0.046 0.000 2.701 19 T HA 0.167 4.517 4.350 0.000 0.000 0.263 19 T C 1.893 176.641 174.700 0.080 0.000 1.040 19 T CA 1.182 63.312 62.100 0.050 0.000 1.147 19 T CB -0.382 68.503 68.868 0.028 0.000 0.865 19 T HN 0.418 nan 8.240 nan 0.000 0.426 20 I N 0.537 121.154 120.570 0.080 0.000 2.830 20 I HA -0.072 4.098 4.170 0.000 0.000 0.263 20 I C 2.690 178.880 176.117 0.121 0.000 1.230 20 I CA 0.698 62.071 61.300 0.121 0.000 1.480 20 I CB -0.254 37.807 38.000 0.101 0.000 1.095 20 I HN 0.092 nan 8.210 nan 0.000 0.455 21 R N 0.996 121.547 120.500 0.086 0.000 2.073 21 R HA -0.097 4.243 4.340 0.000 0.000 0.229 21 R C 2.016 178.366 176.300 0.083 0.000 1.120 21 R CA 1.162 57.303 56.100 0.067 0.000 0.967 21 R CB -0.279 30.058 30.300 0.061 0.000 0.862 21 R HN 0.485 nan 8.270 nan 0.000 0.436 22 E N -0.388 119.870 120.200 0.097 0.000 2.017 22 E HA -0.245 4.105 4.350 0.000 0.000 0.193 22 E C 1.960 178.626 176.600 0.110 0.000 0.997 22 E CA 1.476 57.935 56.400 0.099 0.000 0.804 22 E CB -0.384 29.371 29.700 0.092 0.000 0.757 22 E HN 0.394 nan 8.360 nan 0.000 0.448 23 H N 0.335 119.427 119.070 0.036 0.000 2.353 23 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 23 H C 1.922 177.268 175.328 0.030 0.000 1.103 23 H CA 1.776 57.843 56.048 0.031 0.000 1.293 23 H CB -0.378 29.401 29.762 0.028 0.000 1.372 23 H HN 0.163 nan 8.280 nan 0.000 0.501 24 c N 0.451 119.007 118.600 -0.072 0.000 2.450 24 c HA -0.015 4.555 4.570 0.000 0.000 0.279 24 c C 2.456 176.502 174.090 -0.073 0.000 1.335 24 c CA 0.802 57.052 56.329 -0.131 0.000 1.749 24 c CB -0.552 41.927 42.510 -0.052 0.000 1.963 24 c HN 0.677 nan 8.230 nan 0.000 0.501 25 E N 0.342 120.549 120.200 0.012 0.000 2.333 25 E HA -0.154 4.196 4.350 0.000 0.000 0.198 25 E C 1.243 177.877 176.600 0.056 0.000 1.007 25 E CA 0.673 57.134 56.400 0.102 0.000 0.845 25 E CB -0.064 29.740 29.700 0.175 0.000 0.766 25 E HN 0.663 nan 8.360 nan 0.000 0.507 26 Q N 0.444 120.234 119.800 -0.017 0.000 2.225 26 Q HA 0.105 4.445 4.340 0.000 0.000 0.222 26 Q C -0.216 175.746 176.000 -0.063 0.000 0.887 26 Q CA 0.313 56.099 55.803 -0.028 0.000 0.958 26 Q CB 0.772 29.493 28.738 -0.028 0.000 1.058 26 Q HN -0.011 nan 8.270 nan 0.000 0.459 27 T N 0.366 114.885 114.554 -0.058 0.000 2.859 27 T HA 0.100 4.450 4.350 0.000 0.000 0.281 27 T C 1.233 175.918 174.700 -0.026 0.000 1.005 27 T CA -0.541 61.519 62.100 -0.068 0.000 1.025 27 T CB 2.290 71.097 68.868 -0.101 0.000 0.977 27 T HN 0.264 nan 8.240 nan 0.000 0.458 28 E N 2.641 122.824 120.200 -0.028 0.000 2.082 28 E HA -0.303 4.047 4.350 0.000 0.000 0.215 28 E C 1.617 178.217 176.600 -0.001 0.000 1.048 28 E CA 1.951 58.343 56.400 -0.014 0.000 0.869 28 E CB 0.047 29.734 29.700 -0.021 0.000 0.773 28 E HN 0.505 nan 8.360 nan 0.000 0.466 29 K N -0.174 120.219 120.400 -0.013 0.000 2.063 29 K HA -0.168 4.152 4.320 0.000 0.000 0.208 29 K C 2.463 179.093 176.600 0.051 0.000 1.048 29 K CA 1.522 57.810 56.287 0.002 0.000 0.928 29 K CB -0.362 32.118 32.500 -0.034 0.000 0.713 29 K HN 0.348 nan 8.250 nan 0.000 0.442 30 C N 0.715 120.051 119.300 0.060 0.000 2.436 30 C HA -0.084 4.376 4.460 0.000 0.000 0.277 30 C C 2.843 177.970 174.990 0.228 0.000 1.241 30 C CA 0.350 59.474 59.018 0.177 0.000 1.721 30 C CB -0.778 27.047 27.740 0.142 0.000 2.043 30 C HN 0.226 nan 8.230 nan 0.000 0.472 31 V N 1.515 121.499 119.914 0.118 0.000 2.252 31 V HA -0.301 3.819 4.120 0.000 0.000 0.249 31 V C 2.463 178.584 176.094 0.045 0.000 1.056 31 V CA 2.105 64.445 62.300 0.066 0.000 1.022 31 V CB -0.762 31.079 31.823 0.030 0.000 0.641 31 V HN 0.578 nan 8.190 nan 0.000 0.445 32 K N 0.159 120.585 120.400 0.044 0.000 2.103 32 K HA -0.182 4.138 4.320 0.000 0.000 0.207 32 K C 2.257 178.882 176.600 0.042 0.000 1.048 32 K CA 1.639 57.944 56.287 0.030 0.000 0.930 32 K CB -0.403 32.111 32.500 0.024 0.000 0.716 32 K HN 0.522 nan 8.250 nan 0.000 0.444 33 A N 1.457 124.332 122.820 0.092 0.000 1.898 33 A HA -0.123 4.197 4.320 0.000 0.000 0.214 33 A C 2.068 179.688 177.584 0.061 0.000 1.183 33 A CA 1.239 53.349 52.037 0.123 0.000 0.622 33 A CB -0.347 18.792 19.000 0.232 0.000 0.824 33 A HN 0.166 nan 8.150 nan 0.000 0.444 34 R N 0.827 121.337 120.500 0.016 0.000 2.105 34 R HA -0.177 4.163 4.340 0.000 0.000 0.239 34 R C 1.861 178.045 176.300 -0.194 0.000 1.135 34 R CA 2.314 58.217 56.100 -0.328 0.000 0.967 34 R CB -0.705 29.391 30.300 -0.341 0.000 0.861 34 R HN 0.682 nan 8.270 nan 0.000 0.442 35 E N 0.165 120.313 120.200 -0.086 0.000 2.017 35 E HA -0.193 4.157 4.350 0.000 0.000 0.193 35 E C 1.953 178.519 176.600 -0.056 0.000 0.997 35 E CA 1.277 57.640 56.400 -0.062 0.000 0.804 35 E CB -0.083 29.599 29.700 -0.031 0.000 0.757 35 E HN 0.362 nan 8.360 nan 0.000 0.448 36 R N 0.110 120.589 120.500 -0.034 0.000 2.170 36 R HA -0.180 4.160 4.340 0.000 0.000 0.242 36 R C 2.498 178.774 176.300 -0.041 0.000 1.145 36 R CA 1.046 57.130 56.100 -0.027 0.000 0.984 36 R CB -0.389 29.907 30.300 -0.007 0.000 0.869 36 R HN 0.268 nan 8.270 nan 0.000 0.455 37 L N 1.421 122.606 121.223 -0.064 0.000 2.023 37 L HA -0.112 4.228 4.340 0.000 0.000 0.205 37 L C 1.858 178.676 176.870 -0.086 0.000 1.073 37 L CA 1.763 56.554 54.840 -0.082 0.000 0.745 37 L CB -0.331 41.644 42.059 -0.140 0.000 0.900 37 L HN 0.064 nan 8.230 nan 0.000 0.435 38 E N -0.223 119.916 120.200 -0.102 0.000 2.097 38 E HA -0.261 4.089 4.350 0.000 0.000 0.196 38 E C 2.238 178.804 176.600 -0.057 0.000 1.000 38 E CA 1.788 58.139 56.400 -0.082 0.000 0.804 38 E CB -0.388 29.263 29.700 -0.082 0.000 0.740 38 E HN 0.524 nan 8.360 nan 0.000 0.454 39 L N 0.552 121.746 121.223 -0.049 0.000 1.989 39 L HA -0.243 4.097 4.340 0.000 0.000 0.211 39 L C 2.907 179.756 176.870 -0.035 0.000 1.071 39 L CA 1.082 55.900 54.840 -0.036 0.000 0.749 39 L CB -0.827 41.214 42.059 -0.031 0.000 0.890 39 L HN 0.373 nan 8.230 nan 0.000 0.431 40 c N 0.622 119.199 118.600 -0.039 0.000 2.388 40 c HA -0.262 4.308 4.570 0.000 0.000 0.277 40 c C 2.544 176.611 174.090 -0.039 0.000 1.210 40 c CA 1.648 57.955 56.329 -0.038 0.000 1.743 40 c CB -0.713 41.772 42.510 -0.043 0.000 2.047 40 c HN 0.651 nan 8.230 nan 0.000 0.458 41 D N 0.049 120.422 120.400 -0.044 0.000 2.127 41 D HA -0.153 4.487 4.640 0.000 0.000 0.190 41 D C 2.253 178.534 176.300 -0.032 0.000 1.000 41 D CA 2.456 56.431 54.000 -0.041 0.000 0.839 41 D CB -0.261 40.511 40.800 -0.047 0.000 0.955 41 D HN 0.589 nan 8.370 nan 0.000 0.446 42 A N 0.604 123.404 122.820 -0.032 0.000 1.884 42 A HA -0.291 4.029 4.320 0.000 0.000 0.219 42 A C 2.190 179.761 177.584 -0.021 0.000 1.197 42 A CA 2.778 54.799 52.037 -0.026 0.000 0.637 42 A CB -0.933 18.052 19.000 -0.026 0.000 0.827 42 A HN 0.514 nan 8.150 nan 0.000 0.450 43 R N -0.863 119.624 120.500 -0.022 0.000 2.236 43 R HA 0.099 4.439 4.340 0.000 0.000 0.208 43 R C 1.259 177.548 176.300 -0.017 0.000 1.036 43 R CA 1.318 57.407 56.100 -0.018 0.000 1.001 43 R CB -0.443 29.847 30.300 -0.018 0.000 0.896 43 R HN 0.256 nan 8.270 nan 0.000 0.464 44 V N 0.430 120.331 119.914 -0.022 0.000 2.725 44 V HA -0.041 4.079 4.120 0.000 0.000 0.247 44 V C 1.794 177.879 176.094 -0.016 0.000 1.058 44 V CA 1.543 63.830 62.300 -0.022 0.000 1.080 44 V CB 0.391 32.197 31.823 -0.030 0.000 0.713 44 V HN 0.360 nan 8.190 nan 0.000 0.465 45 S N 0.678 116.369 115.700 -0.015 0.000 2.461 45 S HA -0.102 4.368 4.470 0.000 0.000 0.228 45 S C 2.074 176.670 174.600 -0.006 0.000 1.005 45 S CA 1.241 59.434 58.200 -0.011 0.000 0.942 45 S CB -0.107 63.085 63.200 -0.013 0.000 0.776 45 S HN 0.738 nan 8.310 nan 0.000 0.514 46 S N 1.150 116.846 115.700 -0.007 0.000 2.562 46 S HA 0.183 4.653 4.470 0.000 0.000 0.221 46 S C 0.675 175.276 174.600 0.002 0.000 0.975 46 S CA -0.356 57.842 58.200 -0.003 0.000 0.918 46 S CB 0.131 63.328 63.200 -0.006 0.000 0.772 46 S HN 0.297 nan 8.310 nan 0.000 0.531 47 R N -0.023 120.480 120.500 0.005 0.000 2.797 47 R HA 0.634 4.974 4.340 0.000 0.000 0.251 47 R C -0.157 176.159 176.300 0.026 0.000 1.107 47 R CA -0.425 55.684 56.100 0.016 0.000 1.084 47 R CB 0.932 31.241 30.300 0.015 0.000 1.205 47 R HN 0.132 nan 8.270 nan 0.000 0.515 48 S N -0.487 115.243 115.700 0.049 0.000 2.900 48 S HA 0.090 4.560 4.470 0.000 0.000 0.253 48 S C -0.353 174.331 174.600 0.140 0.000 1.029 48 S CA -0.172 58.066 58.200 0.063 0.000 1.096 48 S CB 0.150 63.373 63.200 0.038 0.000 1.067 48 S HN 0.633 nan 8.310 nan 0.000 0.610 49 H N 1.018 120.083 119.070 -0.008 0.000 3.192 49 H HA 0.319 4.875 4.556 0.000 0.000 0.247 49 H C -0.206 175.117 175.328 -0.009 0.000 1.203 49 H CA -0.143 55.900 56.048 -0.008 0.000 0.973 49 H CB 0.123 29.881 29.762 -0.007 0.000 2.500 49 H HN 0.155 nan 8.280 nan 0.000 0.678 50 T N -0.243 114.275 114.554 -0.060 0.000 2.875 50 T HA 0.151 4.501 4.350 0.000 0.000 0.284 50 T C 1.094 175.728 174.700 -0.109 0.000 0.995 50 T CA -0.340 61.700 62.100 -0.099 0.000 1.060 50 T CB 1.042 69.882 68.868 -0.046 0.000 0.967 50 T HN 0.316 nan 8.240 nan 0.000 0.476 51 E N 2.055 122.185 120.200 -0.117 0.000 2.230 51 E HA 0.003 4.353 4.350 0.000 0.000 0.192 51 E C 0.783 177.345 176.600 -0.064 0.000 0.987 51 E CA 0.168 56.513 56.400 -0.092 0.000 0.841 51 E CB 0.044 29.689 29.700 -0.091 0.000 0.783 51 E HN 0.785 nan 8.360 nan 0.000 0.481 52 E N 1.250 121.415 120.200 -0.059 0.000 2.537 52 E HA -0.140 4.210 4.350 0.000 0.000 0.269 52 E C -0.388 176.182 176.600 -0.051 0.000 1.038 52 E CA 0.721 57.091 56.400 -0.051 0.000 0.977 52 E CB 0.426 30.099 29.700 -0.045 0.000 0.973 52 E HN -0.006 nan 8.360 nan 0.000 0.456 53 Q N 1.832 121.597 119.800 -0.058 0.000 2.501 53 Q HA 0.377 4.717 4.340 0.000 0.000 0.288 53 Q C -0.958 174.993 176.000 -0.081 0.000 1.051 53 Q CA -0.990 54.773 55.803 -0.067 0.000 0.788 53 Q CB 1.864 30.557 28.738 -0.075 0.000 1.469 53 Q HN 0.579 nan 8.270 nan 0.000 0.416 54 c N 0.997 119.543 118.600 -0.091 0.000 2.563 54 c HA 0.143 4.713 4.570 0.000 0.000 0.307 54 c C 1.778 175.771 174.090 -0.162 0.000 1.371 54 c CA -0.063 56.205 56.329 -0.100 0.000 1.772 54 c CB -1.238 41.228 42.510 -0.073 0.000 2.283 54 c HN 0.847 nan 8.230 nan 0.000 0.570 55 T N 1.274 115.682 114.554 -0.244 0.000 2.595 55 T HA -0.252 4.098 4.350 0.000 0.000 0.264 55 T C 1.825 176.178 174.700 -0.578 0.000 1.058 55 T CA 2.089 63.885 62.100 -0.507 0.000 1.166 55 T CB -0.230 68.303 68.868 -0.557 0.000 0.863 55 T HN 0.772 nan 8.240 nan 0.000 0.415 56 E N 0.867 120.862 120.200 -0.343 0.000 2.113 56 E HA -0.322 4.028 4.350 0.000 0.000 0.210 56 E C 2.004 178.582 176.600 -0.038 0.000 1.040 56 E CA 2.001 58.315 56.400 -0.144 0.000 0.847 56 E CB -0.116 29.546 29.700 -0.063 0.000 0.755 56 E HN 0.500 nan 8.360 nan 0.000 0.459 57 E N 0.317 120.490 120.200 -0.044 0.000 2.072 57 E HA -0.161 4.189 4.350 0.000 0.000 0.191 57 E C 1.948 178.604 176.600 0.094 0.000 0.985 57 E CA 1.046 57.459 56.400 0.022 0.000 0.801 57 E CB -0.322 29.372 29.700 -0.011 0.000 0.750 57 E HN 0.303 nan 8.360 nan 0.000 0.452 58 L N 0.086 121.332 121.223 0.039 0.000 2.042 58 L HA -0.155 4.185 4.340 0.000 0.000 0.210 58 L C 1.728 178.829 176.870 0.386 0.000 1.076 58 L CA 1.731 56.669 54.840 0.162 0.000 0.749 58 L CB -0.480 41.607 42.059 0.048 0.000 0.893 58 L HN 0.018 nan 8.230 nan 0.000 0.432 59 F N 0.616 120.639 119.950 0.121 0.000 2.051 59 F HA -0.164 4.363 4.527 0.000 0.000 0.296 59 F C 2.499 178.377 175.800 0.130 0.000 1.122 59 F CA 1.312 59.379 58.000 0.111 0.000 1.201 59 F CB -1.536 37.507 39.000 0.071 0.000 0.978 59 F HN 0.187 nan 8.300 nan 0.000 0.472 60 D N -0.236 120.350 120.400 0.310 0.000 2.191 60 D HA -0.262 4.378 4.640 0.000 0.000 0.195 60 D C 2.098 178.538 176.300 0.234 0.000 1.003 60 D CA 1.361 55.477 54.000 0.193 0.000 0.867 60 D CB -0.807 40.071 40.800 0.130 0.000 0.926 60 D HN 0.261 nan 8.370 nan 0.000 0.450 61 F N 1.145 121.172 119.950 0.128 0.000 2.053 61 F HA -0.049 4.478 4.527 0.000 0.000 0.292 61 F C 2.261 178.130 175.800 0.115 0.000 1.125 61 F CA 0.950 59.010 58.000 0.099 0.000 1.193 61 F CB -0.659 38.388 39.000 0.077 0.000 0.996 61 F HN -0.149 nan 8.300 nan 0.000 0.470 62 L N -0.063 121.118 121.223 -0.070 0.000 2.081 62 L HA -0.302 4.038 4.340 0.000 0.000 0.212 62 L C 2.782 179.567 176.870 -0.142 0.000 1.080 62 L CA 1.799 56.526 54.840 -0.189 0.000 0.754 62 L CB -1.165 40.932 42.059 0.063 0.000 0.893 62 L HN 0.375 nan 8.230 nan 0.000 0.433 63 H N 0.318 119.335 119.070 -0.088 0.000 2.321 63 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 63 H C 2.115 177.404 175.328 -0.065 0.000 1.087 63 H CA 1.783 57.793 56.048 -0.063 0.000 1.319 63 H CB 0.304 30.056 29.762 -0.016 0.000 1.379 63 H HN 0.330 nan 8.280 nan 0.000 0.501 64 A N 1.395 124.261 122.820 0.078 0.000 1.898 64 A HA -0.124 4.196 4.320 0.000 0.000 0.216 64 A C 2.651 180.147 177.584 -0.145 0.000 1.181 64 A CA 1.346 53.380 52.037 -0.005 0.000 0.620 64 A CB -0.576 18.429 19.000 0.008 0.000 0.819 64 A HN 0.455 nan 8.150 nan 0.000 0.442 65 R N -0.257 120.054 120.500 -0.315 0.000 2.070 65 R HA -0.164 4.176 4.340 0.000 0.000 0.232 65 R C 1.498 177.683 176.300 -0.192 0.000 1.138 65 R CA 1.932 57.830 56.100 -0.336 0.000 0.936 65 R CB -0.445 29.478 30.300 -0.629 0.000 0.839 65 R HN 0.399 nan 8.270 nan 0.000 0.429 66 D N -0.147 120.134 120.400 -0.198 0.000 2.123 66 D HA -0.214 4.426 4.640 0.000 0.000 0.196 66 D C 1.875 178.113 176.300 -0.103 0.000 0.992 66 D CA 1.179 55.095 54.000 -0.140 0.000 0.833 66 D CB -0.635 40.069 40.800 -0.161 0.000 0.954 66 D HN 0.388 nan 8.370 nan 0.000 0.455 67 H N 0.758 119.681 119.070 -0.246 0.000 2.353 67 H HA -0.152 4.404 4.556 0.000 0.000 0.298 67 H C 2.286 177.513 175.328 -0.169 0.000 1.103 67 H CA 1.525 57.440 56.048 -0.222 0.000 1.293 67 H CB -0.718 28.896 29.762 -0.247 0.000 1.372 67 H HN 0.213 nan 8.280 nan 0.000 0.501 68 c N 0.143 118.787 118.600 0.074 0.000 2.436 68 c HA -0.103 4.467 4.570 0.000 0.000 0.277 68 c C 3.037 177.156 174.090 0.047 0.000 1.241 68 c CA 1.138 57.466 56.329 -0.001 0.000 1.721 68 c CB -1.236 41.231 42.510 -0.071 0.000 2.043 68 c HN 0.422 nan 8.230 nan 0.000 0.472 69 V N 2.127 122.053 119.914 0.019 0.000 2.252 69 V HA -0.247 3.873 4.120 0.000 0.000 0.249 69 V C 2.955 179.086 176.094 0.062 0.000 1.056 69 V CA 2.540 64.866 62.300 0.044 0.000 1.022 69 V CB -1.635 30.198 31.823 0.016 0.000 0.641 69 V HN 0.731 nan 8.190 nan 0.000 0.445 70 A N -0.730 122.095 122.820 0.008 0.000 1.884 70 A HA -0.377 3.943 4.320 0.000 0.000 0.219 70 A C 2.027 179.617 177.584 0.010 0.000 1.197 70 A CA 2.702 54.705 52.037 -0.056 0.000 0.637 70 A CB -1.116 17.793 19.000 -0.152 0.000 0.827 70 A HN 0.688 nan 8.150 nan 0.000 0.450 71 H N -0.509 118.525 119.070 -0.060 0.000 2.400 71 H HA -0.139 4.417 4.556 0.000 0.000 0.295 71 H C 1.933 177.269 175.328 0.012 0.000 1.118 71 H CA 2.207 58.245 56.048 -0.016 0.000 1.256 71 H CB 0.032 29.824 29.762 0.050 0.000 1.365 71 H HN 0.619 nan 8.280 nan 0.000 0.502 72 K N -1.504 118.990 120.400 0.157 0.000 2.403 72 K HA 0.062 4.382 4.320 0.000 0.000 0.199 72 K C 1.794 178.475 176.600 0.134 0.000 1.199 72 K CA 0.261 56.624 56.287 0.126 0.000 0.924 72 K CB 0.080 32.660 32.500 0.133 0.000 1.137 72 K HN -0.031 nan 8.250 nan 0.000 0.510 73 L N 1.705 123.020 121.223 0.155 0.000 2.054 73 L HA -0.202 4.138 4.340 0.000 0.000 0.220 73 L C 1.650 178.685 176.870 0.275 0.000 1.081 73 L CA 1.902 56.862 54.840 0.200 0.000 0.780 73 L CB -0.695 41.504 42.059 0.233 0.000 0.893 73 L HN 0.169 nan 8.230 nan 0.000 0.438 74 F N -0.685 119.263 119.950 -0.003 0.000 2.546 74 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 74 F C 2.244 178.038 175.800 -0.010 0.000 1.120 74 F CA 0.380 58.373 58.000 -0.011 0.000 1.456 74 F CB -0.297 38.691 39.000 -0.020 0.000 1.088 74 F HN 0.313 nan 8.300 nan 0.000 0.572 75 N N 0.611 119.404 118.700 0.155 0.000 2.188 75 N HA -0.132 4.608 4.740 0.000 0.000 0.184 75 N C 1.396 176.926 175.510 0.033 0.000 1.018 75 N CA 1.133 54.229 53.050 0.076 0.000 0.858 75 N CB -0.134 38.389 38.487 0.060 0.000 0.989 75 N HN 0.350 nan 8.380 nan 0.000 0.426 76 K N 0.154 120.570 120.400 0.027 0.000 2.393 76 K HA 0.194 4.514 4.320 0.000 0.000 0.193 76 K C 0.343 176.921 176.600 -0.036 0.000 1.026 76 K CA -0.019 56.266 56.287 -0.003 0.000 1.064 76 K CB 0.545 33.047 32.500 0.004 0.000 0.833 76 K HN 0.064 nan 8.250 nan 0.000 0.521 77 L N 1.125 122.304 121.223 -0.074 0.000 2.360 77 L HA 0.257 4.597 4.340 0.000 0.000 0.271 77 L C 0.325 177.120 176.870 -0.126 0.000 1.057 77 L CA -0.574 54.181 54.840 -0.142 0.000 0.803 77 L CB 1.190 43.071 42.059 -0.296 0.000 1.207 77 L HN -0.066 nan 8.230 nan 0.000 0.445 78 K N 0.000 120.330 120.400 -0.116 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 78 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543