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 3p8c_1_E DATA FIRST_RESID 10 DATA SEQUENCE REIHQDWANR EYIEIITSSI KKIADFLNSF DMSCRSRLAT LNEKLTALER DATA SEQUENCE RIEYIEARVT KGET 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 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.407 176.300 0.178 0.000 0.893 10 R CA 0.000 56.201 56.100 0.169 0.000 0.921 10 R CB 0.000 30.380 30.300 0.133 0.000 0.687 11 E N 0.701 120.967 120.200 0.111 0.000 2.268 11 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 11 E C 1.768 178.400 176.600 0.053 0.000 0.995 11 E CA 1.733 58.173 56.400 0.067 0.000 0.836 11 E CB -0.306 29.413 29.700 0.031 0.000 0.763 11 E HN 0.474 nan 8.360 nan 0.000 0.491 12 I N -1.995 118.612 120.570 0.060 0.000 2.353 12 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 12 I C 1.715 177.865 176.117 0.055 0.000 1.119 12 I CA 1.330 62.618 61.300 -0.020 0.000 1.417 12 I CB -0.393 37.575 38.000 -0.054 0.000 1.078 12 I HN -0.025 nan 8.210 nan 0.000 0.421 13 H N 0.112 119.303 119.070 0.201 0.000 2.462 13 H HA -0.058 4.498 4.556 -0.000 0.000 0.292 13 H C 2.091 177.527 175.328 0.180 0.000 1.049 13 H CA 1.300 57.491 56.048 0.239 0.000 1.334 13 H CB -0.039 29.804 29.762 0.135 0.000 1.404 13 H HN 0.357 nan 8.280 nan 0.000 0.544 14 Q N 0.528 120.453 119.800 0.208 0.000 2.187 14 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 14 Q C 1.585 177.632 176.000 0.079 0.000 0.957 14 Q CA 1.280 57.156 55.803 0.121 0.000 0.857 14 Q CB 0.050 28.832 28.738 0.073 0.000 0.929 14 Q HN 0.397 nan 8.270 nan 0.000 0.453 15 D N -1.187 119.231 120.400 0.030 0.000 2.117 15 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 15 D C 1.112 177.361 176.300 -0.085 0.000 0.987 15 D CA 1.189 55.143 54.000 -0.078 0.000 0.829 15 D CB -0.169 40.514 40.800 -0.194 0.000 0.961 15 D HN 0.352 nan 8.370 nan 0.000 0.460 16 W N 0.825 122.124 121.300 -0.003 0.000 2.358 16 W HA -0.048 4.612 4.660 -0.000 0.000 0.303 16 W C 2.584 179.122 176.519 0.033 0.000 1.208 16 W CA 1.180 58.527 57.345 0.004 0.000 1.274 16 W CB -0.358 29.095 29.460 -0.012 0.000 1.138 16 W HN 0.002 nan 8.180 nan 0.000 0.515 17 A N 0.365 123.345 122.820 0.268 0.000 1.898 17 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 17 A C 1.841 179.516 177.584 0.152 0.000 1.181 17 A CA 1.860 54.007 52.037 0.183 0.000 0.620 17 A CB -0.897 18.184 19.000 0.134 0.000 0.819 17 A HN 0.268 nan 8.150 nan 0.000 0.442 18 N N -0.094 118.668 118.700 0.103 0.000 2.120 18 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 18 N C 1.816 177.404 175.510 0.131 0.000 1.024 18 N CA 1.371 54.474 53.050 0.087 0.000 0.852 18 N CB -0.386 38.117 38.487 0.026 0.000 1.003 18 N HN 0.524 nan 8.380 nan 0.000 0.424 19 R N 0.611 121.158 120.500 0.079 0.000 2.119 19 R HA -0.024 4.316 4.340 -0.000 0.000 0.222 19 R C 1.966 178.330 176.300 0.106 0.000 1.088 19 R CA 0.611 56.744 56.100 0.056 0.000 0.984 19 R CB -0.067 30.204 30.300 -0.049 0.000 0.884 19 R HN 0.408 nan 8.270 nan 0.000 0.447 20 E N 0.512 120.809 120.200 0.161 0.000 2.051 20 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 20 E C 1.738 178.417 176.600 0.132 0.000 0.991 20 E CA 1.225 57.716 56.400 0.152 0.000 0.799 20 E CB -0.235 29.567 29.700 0.171 0.000 0.748 20 E HN 0.341 nan 8.360 nan 0.000 0.449 21 Y N 0.973 121.301 120.300 0.046 0.000 2.128 21 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 21 Y C 1.956 177.868 175.900 0.020 0.000 1.154 21 Y CA 2.079 60.197 58.100 0.030 0.000 1.149 21 Y CB -0.220 38.255 38.460 0.025 0.000 0.976 21 Y HN 0.076 nan 8.280 nan 0.000 0.505 22 I N 0.070 120.687 120.570 0.078 0.000 2.208 22 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 22 I C 2.332 178.404 176.117 -0.075 0.000 1.097 22 I CA 1.783 63.073 61.300 -0.017 0.000 1.363 22 I CB -0.367 37.664 38.000 0.052 0.000 1.051 22 I HN 0.222 nan 8.210 nan 0.000 0.413 23 E N 1.050 121.233 120.200 -0.028 0.000 2.077 23 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 23 E C 2.035 178.600 176.600 -0.059 0.000 0.989 23 E CA 1.338 57.725 56.400 -0.023 0.000 0.800 23 E CB -0.185 29.527 29.700 0.020 0.000 0.746 23 E HN 0.441 nan 8.360 nan 0.000 0.452 24 I N 0.197 120.709 120.570 -0.097 0.000 2.252 24 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 24 I C 1.857 177.875 176.117 -0.164 0.000 1.102 24 I CA 0.584 61.812 61.300 -0.120 0.000 1.385 24 I CB -0.189 37.736 38.000 -0.125 0.000 1.064 24 I HN 0.161 nan 8.210 nan 0.000 0.414 25 I N 0.710 121.123 120.570 -0.262 0.000 2.252 25 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 25 I C 2.846 178.890 176.117 -0.121 0.000 1.102 25 I CA 2.106 63.269 61.300 -0.229 0.000 1.385 25 I CB -1.747 36.069 38.000 -0.307 0.000 1.064 25 I HN 0.388 nan 8.210 nan 0.000 0.414 26 T N -2.007 112.490 114.554 -0.096 0.000 2.821 26 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 26 T C 2.134 176.810 174.700 -0.039 0.000 1.046 26 T CA 1.621 63.689 62.100 -0.052 0.000 1.139 26 T CB -0.605 68.242 68.868 -0.036 0.000 0.871 26 T HN 0.172 nan 8.240 nan 0.000 0.454 27 S N 1.056 116.730 115.700 -0.043 0.000 2.370 27 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 27 S C 2.374 176.958 174.600 -0.027 0.000 1.033 27 S CA 1.519 59.702 58.200 -0.028 0.000 1.011 27 S CB -0.813 62.371 63.200 -0.027 0.000 0.852 27 S HN 0.631 nan 8.310 nan 0.000 0.457 28 S N 0.981 116.654 115.700 -0.044 0.000 2.402 28 S HA 0.089 4.559 4.470 -0.000 0.000 0.229 28 S C 1.709 176.292 174.600 -0.029 0.000 1.021 28 S CA 0.963 59.139 58.200 -0.041 0.000 0.974 28 S CB -0.310 62.854 63.200 -0.060 0.000 0.800 28 S HN 0.492 nan 8.310 nan 0.000 0.484 29 I N 1.145 121.698 120.570 -0.029 0.000 2.252 29 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 29 I C 2.484 178.603 176.117 0.003 0.000 1.102 29 I CA 1.127 62.418 61.300 -0.015 0.000 1.385 29 I CB -0.173 37.816 38.000 -0.018 0.000 1.064 29 I HN 0.196 nan 8.210 nan 0.000 0.414 30 K N 1.002 121.403 120.400 0.002 0.000 2.097 30 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 30 K C 2.080 178.698 176.600 0.029 0.000 1.049 30 K CA 1.298 57.593 56.287 0.014 0.000 0.933 30 K CB 0.086 32.591 32.500 0.008 0.000 0.717 30 K HN 0.179 nan 8.250 nan 0.000 0.442 31 K N 0.239 120.653 120.400 0.023 0.000 2.097 31 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 31 K C 1.973 178.616 176.600 0.072 0.000 1.050 31 K CA 1.219 57.530 56.287 0.040 0.000 0.938 31 K CB -0.045 32.464 32.500 0.015 0.000 0.718 31 K HN 0.167 nan 8.250 nan 0.000 0.442 32 I N 0.835 121.435 120.570 0.050 0.000 2.252 32 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 32 I C 2.521 178.725 176.117 0.144 0.000 1.102 32 I CA 0.987 62.334 61.300 0.079 0.000 1.385 32 I CB -0.405 37.610 38.000 0.025 0.000 1.064 32 I HN 0.116 nan 8.210 nan 0.000 0.414 33 A N 0.716 123.588 122.820 0.087 0.000 1.877 33 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 33 A C 1.974 179.607 177.584 0.082 0.000 1.186 33 A CA 2.121 54.202 52.037 0.074 0.000 0.620 33 A CB -0.649 18.376 19.000 0.043 0.000 0.822 33 A HN 0.338 nan 8.150 nan 0.000 0.443 34 D N -0.934 119.518 120.400 0.087 0.000 2.092 34 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 34 D C 1.645 178.008 176.300 0.105 0.000 0.994 34 D CA 1.621 55.670 54.000 0.081 0.000 0.828 34 D CB -0.574 40.273 40.800 0.078 0.000 0.963 34 D HN 0.497 nan 8.370 nan 0.000 0.450 35 F N 1.002 120.969 119.950 0.028 0.000 2.126 35 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 35 F C 2.054 177.901 175.800 0.079 0.000 1.096 35 F CA 0.917 58.944 58.000 0.045 0.000 1.255 35 F CB -0.239 38.769 39.000 0.012 0.000 0.997 35 F HN -0.093 nan 8.300 nan 0.000 0.479 36 L N 1.037 122.260 121.223 0.001 0.000 2.056 36 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 36 L C 2.067 178.894 176.870 -0.072 0.000 1.078 36 L CA 1.644 56.440 54.840 -0.074 0.000 0.749 36 L CB -1.195 40.908 42.059 0.073 0.000 0.901 36 L HN 0.116 nan 8.230 nan 0.000 0.433 37 N N -0.882 117.798 118.700 -0.035 0.000 2.106 37 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 37 N C 1.983 177.460 175.510 -0.055 0.000 1.029 37 N CA 1.567 54.602 53.050 -0.027 0.000 0.848 37 N CB -0.470 38.013 38.487 -0.006 0.000 1.007 37 N HN 0.490 nan 8.380 nan 0.000 0.423 38 S N -0.408 115.245 115.700 -0.078 0.000 2.461 38 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 38 S C 1.875 176.392 174.600 -0.138 0.000 1.005 38 S CA 0.098 58.246 58.200 -0.086 0.000 0.942 38 S CB -0.574 62.599 63.200 -0.046 0.000 0.776 38 S HN 0.318 nan 8.310 nan 0.000 0.514 39 F N 2.900 122.603 119.950 -0.410 0.000 2.163 39 F HA 0.029 4.556 4.527 0.000 0.000 0.297 39 F C 2.007 177.669 175.800 -0.231 0.000 1.094 39 F CA 1.531 59.275 58.000 -0.427 0.000 1.290 39 F CB -0.481 38.047 39.000 -0.787 0.000 1.017 39 F HN 0.211 nan 8.300 nan 0.000 0.483 40 D N -0.009 120.362 120.400 -0.048 0.000 2.104 40 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 40 D C 2.148 178.363 176.300 -0.141 0.000 0.994 40 D CA 1.798 55.758 54.000 -0.067 0.000 0.830 40 D CB -0.039 40.759 40.800 -0.004 0.000 0.959 40 D HN 0.104 nan 8.370 nan 0.000 0.452 41 M N 0.182 119.710 119.600 -0.120 0.000 2.108 41 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 41 M C 2.452 178.665 176.300 -0.145 0.000 1.066 41 M CA 1.044 56.279 55.300 -0.108 0.000 1.107 41 M CB -1.523 31.030 32.600 -0.077 0.000 1.356 41 M HN 0.055 nan 8.290 nan 0.000 0.406 42 S N -0.466 115.111 115.700 -0.205 0.000 2.383 42 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 42 S C 2.139 176.578 174.600 -0.269 0.000 1.026 42 S CA 1.333 59.398 58.200 -0.225 0.000 0.981 42 S CB -0.207 62.840 63.200 -0.254 0.000 0.818 42 S HN 0.584 nan 8.310 nan 0.000 0.472 43 C N 1.890 120.959 119.300 -0.386 0.000 2.446 43 C HA 0.198 4.658 4.460 -0.000 0.000 0.279 43 C C 2.798 177.678 174.990 -0.182 0.000 1.366 43 C CA -0.011 58.806 59.018 -0.335 0.000 1.763 43 C CB -1.205 26.267 27.740 -0.448 0.000 1.929 43 C HN 0.526 nan 8.230 nan 0.000 0.509 44 R N 0.909 121.319 120.500 -0.150 0.000 2.081 44 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 44 R C 2.327 178.579 176.300 -0.080 0.000 1.131 44 R CA 1.203 57.247 56.100 -0.093 0.000 0.960 44 R CB -1.168 29.087 30.300 -0.075 0.000 0.856 44 R HN 0.451 nan 8.270 nan 0.000 0.436 45 S N 0.661 116.307 115.700 -0.089 0.000 2.356 45 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 45 S C 1.950 176.508 174.600 -0.068 0.000 1.032 45 S CA 1.135 59.293 58.200 -0.071 0.000 1.005 45 S CB -0.064 63.092 63.200 -0.073 0.000 0.867 45 S HN 0.327 nan 8.310 nan 0.000 0.449 46 R N 0.471 120.918 120.500 -0.088 0.000 2.081 46 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 46 R C 2.239 178.504 176.300 -0.059 0.000 1.131 46 R CA 1.043 57.097 56.100 -0.076 0.000 0.960 46 R CB -0.509 29.732 30.300 -0.098 0.000 0.856 46 R HN 0.367 nan 8.270 nan 0.000 0.436 47 L N 0.087 121.273 121.223 -0.063 0.000 2.093 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 47 L C 2.656 179.506 176.870 -0.035 0.000 1.085 47 L CA 0.994 55.808 54.840 -0.044 0.000 0.755 47 L CB -0.463 41.570 42.059 -0.043 0.000 0.904 47 L HN 0.217 nan 8.230 nan 0.000 0.435 48 A N -0.419 122.378 122.820 -0.038 0.000 1.877 48 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 48 A C 2.364 179.933 177.584 -0.027 0.000 1.186 48 A CA 2.295 54.313 52.037 -0.030 0.000 0.620 48 A CB -0.904 18.076 19.000 -0.032 0.000 0.822 48 A HN 0.359 nan 8.150 nan 0.000 0.443 49 T N 0.620 115.156 114.554 -0.030 0.000 2.746 49 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 49 T C 1.808 176.495 174.700 -0.021 0.000 1.039 49 T CA 1.523 63.608 62.100 -0.025 0.000 1.142 49 T CB -0.408 68.443 68.868 -0.028 0.000 0.866 49 T HN 0.364 nan 8.240 nan 0.000 0.444 50 L N 1.132 122.342 121.223 -0.022 0.000 2.083 50 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 50 L C 2.677 179.539 176.870 -0.013 0.000 1.083 50 L CA 1.021 55.851 54.840 -0.016 0.000 0.752 50 L CB -0.548 41.501 42.059 -0.017 0.000 0.899 50 L HN 0.225 nan 8.230 nan 0.000 0.433 51 N N 0.246 118.937 118.700 -0.014 0.000 2.142 51 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 51 N C 1.760 177.264 175.510 -0.011 0.000 1.023 51 N CA 1.336 54.379 53.050 -0.011 0.000 0.852 51 N CB 0.056 38.535 38.487 -0.013 0.000 0.998 51 N HN 0.325 nan 8.380 nan 0.000 0.424 52 E N 0.422 120.615 120.200 -0.013 0.000 2.038 52 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 52 E C 1.864 178.458 176.600 -0.010 0.000 1.000 52 E CA 1.266 57.658 56.400 -0.012 0.000 0.803 52 E CB -0.092 29.599 29.700 -0.015 0.000 0.750 52 E HN 0.290 nan 8.360 nan 0.000 0.448 53 K N 0.037 120.432 120.400 -0.010 0.000 2.057 53 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 53 K C 2.321 178.920 176.600 -0.003 0.000 1.050 53 K CA 1.090 57.373 56.287 -0.007 0.000 0.935 53 K CB -0.186 32.310 32.500 -0.007 0.000 0.715 53 K HN 0.130 nan 8.250 nan 0.000 0.439 54 L N 1.224 122.445 121.223 -0.003 0.000 2.017 54 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 54 L C 1.923 178.794 176.870 0.001 0.000 1.073 54 L CA 2.046 56.886 54.840 -0.000 0.000 0.745 54 L CB -0.937 41.121 42.059 -0.001 0.000 0.894 54 L HN 0.195 nan 8.230 nan 0.000 0.432 55 T N 0.065 114.618 114.554 -0.001 0.000 2.684 55 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 55 T C 1.918 176.619 174.700 0.000 0.000 1.036 55 T CA 1.510 63.609 62.100 -0.001 0.000 1.148 55 T CB -0.655 68.211 68.868 -0.004 0.000 0.863 55 T HN 0.539 nan 8.240 nan 0.000 0.436 56 A N 1.229 124.047 122.820 -0.002 0.000 1.877 56 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 56 A C 2.187 179.775 177.584 0.006 0.000 1.186 56 A CA 1.210 53.245 52.037 -0.003 0.000 0.620 56 A CB -0.789 18.206 19.000 -0.008 0.000 0.822 56 A HN 0.339 nan 8.150 nan 0.000 0.443 57 L N 0.018 121.246 121.223 0.009 0.000 2.083 57 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 57 L C 2.348 179.231 176.870 0.022 0.000 1.083 57 L CA 1.928 56.777 54.840 0.016 0.000 0.752 57 L CB -0.939 41.127 42.059 0.012 0.000 0.899 57 L HN 0.494 nan 8.230 nan 0.000 0.433 58 E N -0.988 119.222 120.200 0.017 0.000 2.072 58 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 58 E C 2.340 178.958 176.600 0.030 0.000 0.985 58 E CA 0.854 57.267 56.400 0.020 0.000 0.801 58 E CB -0.063 29.645 29.700 0.014 0.000 0.750 58 E HN 0.409 nan 8.360 nan 0.000 0.452 59 R N 0.444 120.960 120.500 0.027 0.000 2.081 59 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 59 R C 2.450 178.792 176.300 0.071 0.000 1.131 59 R CA 1.275 57.396 56.100 0.035 0.000 0.960 59 R CB -0.215 30.091 30.300 0.011 0.000 0.856 59 R HN -0.007 nan 8.270 nan 0.000 0.436 60 R N 0.695 121.235 120.500 0.068 0.000 2.081 60 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 60 R C 2.096 178.491 176.300 0.158 0.000 1.131 60 R CA 1.291 57.466 56.100 0.126 0.000 0.960 60 R CB -0.126 30.224 30.300 0.084 0.000 0.856 60 R HN 0.109 nan 8.270 nan 0.000 0.436 61 I N 0.923 121.545 120.570 0.087 0.000 2.202 61 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 61 I C 2.184 178.333 176.117 0.052 0.000 1.091 61 I CA 1.419 62.753 61.300 0.056 0.000 1.368 61 I CB -1.072 36.948 38.000 0.032 0.000 1.058 61 I HN 0.290 nan 8.210 nan 0.000 0.410 62 E N 0.557 120.796 120.200 0.065 0.000 2.097 62 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 62 E C 2.292 178.943 176.600 0.085 0.000 1.000 62 E CA 1.770 58.207 56.400 0.061 0.000 0.804 62 E CB -0.479 29.259 29.700 0.063 0.000 0.740 62 E HN 0.487 nan 8.360 nan 0.000 0.454 63 Y N 0.465 120.765 120.300 -0.001 0.000 2.133 63 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 63 Y C 1.904 177.803 175.900 -0.001 0.000 1.134 63 Y CA 1.958 60.057 58.100 -0.001 0.000 1.133 63 Y CB -0.395 38.064 38.460 -0.002 0.000 0.987 63 Y HN 0.055 nan 8.280 nan 0.000 0.502 64 I N 0.523 120.959 120.570 -0.224 0.000 2.226 64 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 64 I C 2.389 178.383 176.117 -0.205 0.000 1.100 64 I CA 1.819 62.934 61.300 -0.308 0.000 1.374 64 I CB -0.530 37.411 38.000 -0.098 0.000 1.057 64 I HN 0.325 nan 8.210 nan 0.000 0.413 65 E N 0.921 121.059 120.200 -0.104 0.000 2.085 65 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 65 E C 2.328 178.878 176.600 -0.084 0.000 0.994 65 E CA 1.465 57.822 56.400 -0.071 0.000 0.801 65 E CB -0.205 29.476 29.700 -0.031 0.000 0.743 65 E HN 0.546 nan 8.360 nan 0.000 0.453 66 A N 1.168 123.932 122.820 -0.093 0.000 2.015 66 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 66 A C 1.955 179.471 177.584 -0.113 0.000 1.163 66 A CA 0.922 52.913 52.037 -0.077 0.000 0.646 66 A CB -0.302 18.677 19.000 -0.036 0.000 0.806 66 A HN 0.095 nan 8.150 nan 0.000 0.448 67 R N -0.871 119.506 120.500 -0.205 0.000 2.189 67 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 67 R C 1.218 177.448 176.300 -0.117 0.000 1.092 67 R CA 1.344 57.327 56.100 -0.195 0.000 0.989 67 R CB -0.122 29.991 30.300 -0.312 0.000 0.876 67 R HN 0.422 nan 8.270 nan 0.000 0.457 68 V N -0.286 119.567 119.914 -0.101 0.000 3.661 68 V HA 0.058 4.178 4.120 -0.000 0.000 0.271 68 V C 0.388 176.454 176.094 -0.047 0.000 1.315 68 V CA 0.689 62.949 62.300 -0.066 0.000 1.072 68 V CB 0.996 32.782 31.823 -0.062 0.000 0.830 68 V HN 0.124 nan 8.190 nan 0.000 0.443 69 T N 0.776 115.302 114.554 -0.047 0.000 2.885 69 T HA 0.457 4.807 4.350 -0.000 0.000 0.285 69 T C -0.290 174.394 174.700 -0.026 0.000 1.019 69 T CA -0.645 61.436 62.100 -0.031 0.000 1.010 69 T CB 2.120 70.972 68.868 -0.027 0.000 1.022 69 T HN 0.156 nan 8.240 nan 0.000 0.466 70 K N 0.953 121.342 120.400 -0.018 0.000 2.258 70 K HA 0.508 4.828 4.320 -0.000 0.000 0.264 70 K C 0.989 177.584 176.600 -0.010 0.000 1.007 70 K CA -0.508 55.772 56.287 -0.013 0.000 0.941 70 K CB 0.410 32.904 32.500 -0.010 0.000 0.966 70 K HN 0.701 nan 8.250 nan 0.000 0.480 71 G N 0.862 109.658 108.800 -0.007 0.000 2.588 71 G HA2 0.086 4.046 3.960 -0.000 0.000 0.281 71 G HA3 0.086 4.046 3.960 -0.000 0.000 0.281 71 G C -0.750 174.149 174.900 -0.002 0.000 1.236 71 G CA -0.554 44.545 45.100 -0.003 0.000 0.969 71 G HN 0.574 nan 8.290 nan 0.000 0.504 72 E N -0.006 120.194 120.200 0.000 0.000 2.259 72 E HA 0.268 4.617 4.350 -0.000 0.000 0.281 72 E C 0.692 177.292 176.600 0.001 0.000 1.027 72 E CA -0.220 56.181 56.400 0.000 0.000 0.838 72 E CB 0.997 30.698 29.700 0.001 0.000 1.066 72 E HN 0.576 nan 8.360 nan 0.000 0.401 73 T N 0.000 114.554 114.554 -0.000 0.000 3.816 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 73 T CA 0.000 62.100 62.100 0.000 0.000 1.349 73 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 73 T HN 0.000 nan 8.240 nan 0.000 0.658