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 2erg_1_B DATA FIRST_RESID 35 DATA SEQUENCE FACVECRQQK SKCDACERAP EPCTKCAKKN VPCILKRDFR RTYKRARNEA DATA SEQUENCE IEKRFKELTR TLTNL 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 35 F HA 0.000 nan 4.527 nan 0.000 0.279 35 F C 0.000 175.818 175.800 0.030 0.000 0.967 35 F CA 0.000 58.015 58.000 0.026 0.000 1.383 35 F CB 0.000 39.020 39.000 0.033 0.000 1.145 36 A N 0.653 123.416 122.820 -0.095 0.000 2.356 36 A HA 0.650 4.969 4.320 -0.001 0.000 0.310 36 A C -0.375 177.036 177.584 -0.288 0.000 1.075 36 A CA -0.431 51.507 52.037 -0.164 0.000 0.746 36 A CB 0.613 19.635 19.000 0.036 0.000 1.221 36 A HN 1.401 nan 8.150 nan 0.000 0.443 37 C N 2.197 121.343 119.300 -0.257 0.000 2.657 37 C HA 0.373 4.832 4.460 -0.001 0.000 0.420 37 C C 1.848 176.784 174.990 -0.090 0.000 1.323 37 C CA -0.117 58.773 59.018 -0.214 0.000 1.894 37 C CB -1.155 26.488 27.740 -0.163 0.000 2.681 37 C HN 0.813 nan 8.230 nan 0.000 0.613 38 V N 2.434 122.285 119.914 -0.106 0.000 2.226 38 V HA -0.300 3.820 4.120 -0.001 0.000 0.254 38 V C 2.734 178.779 176.094 -0.082 0.000 1.065 38 V CA 2.827 65.023 62.300 -0.173 0.000 1.039 38 V CB -1.284 30.240 31.823 -0.498 0.000 0.653 38 V HN 1.048 nan 8.190 nan 0.000 0.450 39 E N -0.208 119.924 120.200 -0.113 0.000 2.049 39 E HA -0.258 4.092 4.350 -0.001 0.000 0.198 39 E C 2.131 178.733 176.600 0.004 0.000 1.007 39 E CA 2.427 58.795 56.400 -0.054 0.000 0.809 39 E CB -0.825 28.835 29.700 -0.067 0.000 0.749 39 E HN 0.632 nan 8.360 nan 0.000 0.450 40 C N 0.355 119.650 119.300 -0.008 0.000 2.403 40 C HA -0.096 4.364 4.460 -0.001 0.000 0.277 40 C C 2.624 177.642 174.990 0.046 0.000 1.248 40 C CA 1.079 60.100 59.018 0.005 0.000 1.762 40 C CB -1.064 26.666 27.740 -0.016 0.000 2.014 40 C HN 0.439 nan 8.230 nan 0.000 0.486 41 R N 0.039 120.601 120.500 0.103 0.000 2.096 41 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 41 R C 2.271 178.667 176.300 0.159 0.000 1.127 41 R CA 1.645 57.844 56.100 0.165 0.000 0.968 41 R CB -0.392 30.105 30.300 0.328 0.000 0.861 41 R HN 0.510 nan 8.270 nan 0.000 0.440 42 Q N 1.025 120.953 119.800 0.213 0.000 2.020 42 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 42 Q C 1.292 177.299 176.000 0.012 0.000 0.982 42 Q CA 1.770 57.660 55.803 0.144 0.000 0.838 42 Q CB -0.036 28.776 28.738 0.124 0.000 0.899 42 Q HN 0.096 nan 8.270 nan 0.000 0.423 43 Q N 0.233 120.038 119.800 0.008 0.000 2.322 43 Q HA 0.191 4.531 4.340 -0.001 0.000 0.203 43 Q C -0.727 175.263 176.000 -0.017 0.000 0.923 43 Q CA 0.163 55.953 55.803 -0.021 0.000 0.949 43 Q CB 0.276 29.004 28.738 -0.017 0.000 1.039 43 Q HN 0.315 nan 8.270 nan 0.000 0.496 44 K N 0.210 120.608 120.400 -0.003 0.000 3.156 44 K HA -0.172 4.148 4.320 -0.001 0.000 0.266 44 K C -0.736 175.868 176.600 0.006 0.000 0.966 44 K CA 0.752 57.042 56.287 0.005 0.000 0.719 44 K CB -2.248 30.250 32.500 -0.004 0.000 1.333 44 K HN 0.384 nan 8.250 nan 0.000 0.468 45 S N -1.325 114.378 115.700 0.006 0.000 2.568 45 S HA 0.646 5.116 4.470 -0.001 0.000 0.302 45 S C 0.116 174.717 174.600 0.002 0.000 1.082 45 S CA -0.729 57.472 58.200 0.001 0.000 1.009 45 S CB 1.906 65.103 63.200 -0.005 0.000 1.069 45 S HN 0.343 nan 8.310 nan 0.000 0.500 46 K N 0.101 120.501 120.400 0.001 0.000 2.473 46 K HA 0.273 4.593 4.320 -0.001 0.000 0.277 46 K C 0.113 176.707 176.600 -0.009 0.000 1.052 46 K CA 0.088 56.375 56.287 -0.001 0.000 1.114 46 K CB -1.231 31.268 32.500 -0.001 0.000 0.869 46 K HN 0.999 nan 8.250 nan 0.000 0.481 47 C N 2.231 121.523 119.300 -0.014 0.000 2.351 47 C HA 0.767 5.227 4.460 -0.001 0.000 0.326 47 C C 0.436 175.405 174.990 -0.035 0.000 1.272 47 C CA 0.382 59.380 59.018 -0.033 0.000 1.650 47 C CB 0.182 27.891 27.740 -0.052 0.000 2.257 47 C HN 0.901 nan 8.230 nan 0.000 0.505 48 D N 3.479 123.856 120.400 -0.038 0.000 2.683 48 D HA 0.585 5.225 4.640 -0.001 0.000 0.309 48 D C 0.562 176.836 176.300 -0.044 0.000 1.238 48 D CA 0.479 54.460 54.000 -0.032 0.000 0.936 48 D CB 1.034 41.822 40.800 -0.021 0.000 1.001 48 D HN 1.090 nan 8.370 nan 0.000 0.505 49 A N 0.070 122.850 122.820 -0.067 0.000 1.858 49 A HA 0.288 4.608 4.320 -0.001 0.000 0.215 49 A C 2.954 180.510 177.584 -0.047 0.000 1.320 49 A CA 1.843 53.830 52.037 -0.082 0.000 0.601 49 A CB -1.212 17.692 19.000 -0.160 0.000 0.976 49 A HN 1.464 nan 8.150 nan 0.000 0.470 50 C N -0.198 119.082 119.300 -0.033 0.000 2.294 50 C HA -0.275 4.184 4.460 -0.001 0.000 0.265 50 C C 2.316 177.306 174.990 -0.000 0.000 1.115 50 C CA 2.850 61.870 59.018 0.004 0.000 1.809 50 C CB -1.733 26.026 27.740 0.032 0.000 2.010 50 C HN 0.723 nan 8.230 nan 0.000 0.425 51 E N -0.057 120.142 120.200 -0.002 0.000 1.939 51 E HA -0.010 4.340 4.350 -0.001 0.000 0.227 51 E C 2.065 178.661 176.600 -0.007 0.000 0.964 51 E CA 2.078 58.477 56.400 -0.002 0.000 0.881 51 E CB -0.613 29.085 29.700 -0.005 0.000 0.810 51 E HN 0.766 nan 8.360 nan 0.000 0.571 52 R N 1.352 121.844 120.500 -0.013 0.000 3.147 52 R HA 0.331 4.670 4.340 -0.001 0.000 0.230 52 R C 0.821 177.112 176.300 -0.016 0.000 1.549 52 R CA 0.755 56.847 56.100 -0.014 0.000 1.025 52 R CB -2.254 28.035 30.300 -0.018 0.000 1.180 52 R HN 0.530 nan 8.270 nan 0.000 0.575 53 A N 3.513 126.327 122.820 -0.010 0.000 4.663 53 A HA -0.094 4.226 4.320 -0.001 0.000 1.020 53 A C 0.870 178.447 177.584 -0.012 0.000 1.675 53 A CA 1.362 53.395 52.037 -0.007 0.000 3.436 53 A CB -1.148 17.849 19.000 -0.004 0.000 1.720 53 A HN 0.947 nan 8.150 nan 0.000 1.045 54 P HA 0.303 nan 4.420 nan 0.000 0.221 54 P C 0.547 177.837 177.300 -0.017 0.000 1.145 54 P CA 2.440 65.534 63.100 -0.010 0.000 0.795 54 P CB -1.119 nan 31.700 nan 0.000 0.775 55 E N 0.768 120.958 120.200 -0.017 0.000 2.351 55 E HA 0.352 4.702 4.350 -0.001 0.000 0.266 55 E C -2.125 174.457 176.600 -0.030 0.000 1.031 55 E CA -1.616 54.772 56.400 -0.021 0.000 0.911 55 E CB -1.294 28.395 29.700 -0.018 0.000 0.986 55 E HN 0.388 nan 8.360 nan 0.000 0.446 56 P HA -0.053 nan 4.420 nan 0.000 0.268 56 P C 0.633 177.904 177.300 -0.048 0.000 1.189 56 P CA 0.029 63.102 63.100 -0.045 0.000 0.771 56 P CB 0.214 31.889 31.700 -0.041 0.000 0.822 57 C N 2.056 121.318 119.300 -0.062 0.000 2.608 57 C HA -0.028 4.431 4.460 -0.001 0.000 0.407 57 C C 2.010 176.974 174.990 -0.044 0.000 1.322 57 C CA 0.689 59.671 59.018 -0.060 0.000 1.778 57 C CB -1.103 26.591 27.740 -0.076 0.000 2.654 57 C HN 0.708 nan 8.230 nan 0.000 0.622 58 T N 3.511 118.043 114.554 -0.037 0.000 2.580 58 T HA -0.162 4.188 4.350 -0.001 0.000 0.265 58 T C 2.279 176.962 174.700 -0.028 0.000 1.063 58 T CA 3.220 65.303 62.100 -0.028 0.000 1.170 58 T CB -0.879 67.975 68.868 -0.023 0.000 0.863 58 T HN 1.092 nan 8.240 nan 0.000 0.418 59 K N 0.499 120.882 120.400 -0.029 0.000 2.127 59 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 59 K C 2.398 178.979 176.600 -0.031 0.000 1.047 59 K CA 1.922 58.193 56.287 -0.027 0.000 0.927 59 K CB -1.821 30.664 32.500 -0.026 0.000 0.716 59 K HN 0.629 nan 8.250 nan 0.000 0.450 60 C N -0.231 119.047 119.300 -0.038 0.000 2.460 60 C HA 0.317 4.777 4.460 -0.001 0.000 0.291 60 C C 2.919 177.888 174.990 -0.035 0.000 1.493 60 C CA 0.188 59.181 59.018 -0.041 0.000 1.748 60 C CB -1.530 26.178 27.740 -0.053 0.000 1.656 60 C HN 0.752 nan 8.230 nan 0.000 0.576 61 A N 1.211 124.013 122.820 -0.030 0.000 1.849 61 A HA 0.135 4.455 4.320 -0.001 0.000 0.214 61 A C 2.388 179.958 177.584 -0.023 0.000 1.269 61 A CA 1.880 53.902 52.037 -0.025 0.000 0.605 61 A CB -1.229 17.758 19.000 -0.022 0.000 0.937 61 A HN 0.402 nan 8.150 nan 0.000 0.461 62 K N -0.706 119.681 120.400 -0.021 0.000 2.097 62 K HA -0.297 4.023 4.320 -0.001 0.000 0.214 62 K C 2.296 178.884 176.600 -0.020 0.000 1.052 62 K CA 3.521 59.797 56.287 -0.018 0.000 0.932 62 K CB -1.856 30.634 32.500 -0.017 0.000 0.716 62 K HN 0.872 nan 8.250 nan 0.000 0.455 63 K N 0.612 120.998 120.400 -0.023 0.000 2.167 63 K HA -0.007 4.313 4.320 -0.001 0.000 0.203 63 K C 0.949 177.534 176.600 -0.026 0.000 1.052 63 K CA 0.939 57.211 56.287 -0.025 0.000 0.956 63 K CB -0.482 32.001 32.500 -0.029 0.000 0.735 63 K HN 0.907 nan 8.250 nan 0.000 0.451 64 N N 0.068 118.752 118.700 -0.027 0.000 2.568 64 N HA -0.157 4.583 4.740 -0.001 0.000 0.277 64 N C -0.334 175.159 175.510 -0.029 0.000 1.200 64 N CA 0.819 53.854 53.050 -0.026 0.000 0.702 64 N CB -1.683 36.791 38.487 -0.022 0.000 0.889 64 N HN 0.906 nan 8.380 nan 0.000 0.546 65 V N -0.211 119.682 119.914 -0.035 0.000 3.159 65 V HA 0.765 4.885 4.120 -0.001 0.000 0.308 65 V C -2.483 173.583 176.094 -0.046 0.000 1.190 65 V CA -1.796 60.479 62.300 -0.041 0.000 1.037 65 V CB 1.527 33.322 31.823 -0.046 0.000 1.060 65 V HN 0.126 nan 8.190 nan 0.000 0.437 66 P HA 0.218 nan 4.420 nan 0.000 0.263 66 P C -0.161 177.098 177.300 -0.068 0.000 1.247 66 P CA 0.096 63.164 63.100 -0.053 0.000 0.876 66 P CB -0.079 31.590 31.700 -0.051 0.000 0.928 67 C N 4.834 124.094 119.300 -0.066 0.000 2.773 67 C HA 0.405 4.865 4.460 -0.001 0.000 0.442 67 C C 0.946 175.883 174.990 -0.089 0.000 1.028 67 C CA -0.442 58.527 59.018 -0.082 0.000 1.164 67 C CB -2.777 24.918 27.740 -0.075 0.000 1.593 67 C HN 0.543 nan 8.230 nan 0.000 0.557 68 I N 5.155 125.666 120.570 -0.098 0.000 2.823 68 I HA 0.503 4.672 4.170 -0.001 0.000 0.290 68 I C 0.222 176.282 176.117 -0.094 0.000 1.091 68 I CA -0.120 61.129 61.300 -0.085 0.000 1.365 68 I CB 0.407 38.350 38.000 -0.095 0.000 1.427 68 I HN 0.521 nan 8.210 nan 0.000 0.583 69 L N 5.288 126.492 121.223 -0.032 0.000 2.495 69 L HA 0.360 4.700 4.340 -0.001 0.000 0.248 69 L C 0.680 177.702 176.870 0.254 0.000 1.229 69 L CA -0.472 54.377 54.840 0.014 0.000 0.942 69 L CB 0.357 42.417 42.059 0.001 0.000 1.242 69 L HN 0.920 nan 8.230 nan 0.000 0.484 70 K N 0.792 121.337 120.400 0.242 0.000 2.319 70 K HA 0.491 4.811 4.320 -0.001 0.000 0.237 70 K C 1.407 178.218 176.600 0.351 0.000 1.113 70 K CA 0.236 56.674 56.287 0.250 0.000 1.072 70 K CB -0.027 32.566 32.500 0.154 0.000 1.734 70 K HN 0.603 nan 8.250 nan 0.000 0.429 71 R N 1.517 122.216 120.500 0.331 0.000 2.295 71 R HA -0.200 4.140 4.340 -0.001 0.000 0.265 71 R C 1.255 177.589 176.300 0.057 0.000 1.203 71 R CA 2.315 58.413 56.100 -0.005 0.000 1.023 71 R CB -1.022 29.020 30.300 -0.430 0.000 0.880 71 R HN 0.913 nan 8.270 nan 0.000 0.481 72 D N -2.134 118.333 120.400 0.111 0.000 2.460 72 D HA 0.101 4.741 4.640 -0.001 0.000 0.229 72 D C -0.189 176.209 176.300 0.163 0.000 1.170 72 D CA -0.622 53.433 54.000 0.092 0.000 0.827 72 D CB -0.539 40.301 40.800 0.066 0.000 0.973 72 D HN 0.406 nan 8.370 nan 0.000 0.496 73 F N 2.116 122.113 119.950 0.078 0.000 2.397 73 F HA 0.488 5.015 4.527 -0.000 0.000 0.331 73 F C -0.317 175.527 175.800 0.073 0.000 1.090 73 F CA -1.007 57.038 58.000 0.074 0.000 1.065 73 F CB 1.096 40.146 39.000 0.082 0.000 1.184 73 F HN -0.199 nan 8.300 nan 0.000 0.499 74 R N 5.254 124.967 120.500 -1.311 0.000 2.510 74 R HA 0.303 4.642 4.340 -0.001 0.000 0.294 74 R C -0.840 174.712 176.300 -1.246 0.000 1.056 74 R CA -1.064 54.449 56.100 -0.977 0.000 0.918 74 R CB 1.790 31.878 30.300 -0.354 0.000 1.187 74 R HN 0.852 nan 8.270 nan 0.000 0.437 75 R N 1.151 121.133 120.500 -0.863 0.000 2.644 75 R HA 0.001 4.341 4.340 -0.001 0.000 0.265 75 R C -0.784 175.458 176.300 -0.098 0.000 0.985 75 R CA 0.463 56.388 56.100 -0.292 0.000 1.097 75 R CB 0.072 30.276 30.300 -0.160 0.000 0.931 75 R HN 0.341 nan 8.270 nan 0.000 0.419 76 T N 2.915 117.490 114.554 0.035 0.000 2.845 76 T HA 0.137 4.487 4.350 -0.001 0.000 0.288 76 T C -0.674 174.011 174.700 -0.025 0.000 0.980 76 T CA -0.207 61.943 62.100 0.084 0.000 1.071 76 T CB 0.408 69.343 68.868 0.113 0.000 0.941 76 T HN 0.447 nan 8.240 nan 0.000 0.487 77 Y N 4.129 124.435 120.300 0.010 0.000 2.767 77 Y HA 0.157 4.707 4.550 -0.000 0.000 0.354 77 Y C 1.762 177.670 175.900 0.013 0.000 1.292 77 Y CA -0.814 57.291 58.100 0.008 0.000 1.749 77 Y CB -0.154 38.305 38.460 -0.002 0.000 1.841 77 Y HN 0.541 nan 8.280 nan 0.000 0.454 78 K N 0.320 120.733 120.400 0.021 0.000 2.007 78 K HA -0.349 3.971 4.320 -0.001 0.000 0.231 78 K C 1.959 178.584 176.600 0.042 0.000 1.044 78 K CA 1.792 58.094 56.287 0.024 0.000 0.996 78 K CB -0.493 32.000 32.500 -0.011 0.000 0.738 78 K HN 0.462 nan 8.250 nan 0.000 0.447 79 R N 0.244 120.767 120.500 0.038 0.000 2.292 79 R HA -0.222 4.117 4.340 -0.001 0.000 0.216 79 R C 2.417 178.753 176.300 0.061 0.000 1.071 79 R CA 2.415 58.541 56.100 0.044 0.000 0.838 79 R CB -1.157 29.173 30.300 0.050 0.000 0.800 79 R HN 0.433 nan 8.270 nan 0.000 0.434 80 A N 1.051 123.924 122.820 0.090 0.000 1.929 80 A HA -0.331 3.988 4.320 -0.001 0.000 0.221 80 A C 2.210 179.834 177.584 0.066 0.000 1.211 80 A CA 2.212 54.296 52.037 0.078 0.000 0.657 80 A CB -0.940 18.117 19.000 0.095 0.000 0.827 80 A HN 0.448 nan 8.150 nan 0.000 0.462 81 R N 0.237 120.787 120.500 0.083 0.000 2.147 81 R HA -0.219 4.120 4.340 -0.001 0.000 0.225 81 R C 1.765 178.093 176.300 0.045 0.000 1.120 81 R CA 2.497 58.637 56.100 0.066 0.000 0.891 81 R CB -1.209 29.136 30.300 0.076 0.000 0.822 81 R HN 0.586 nan 8.270 nan 0.000 0.433 82 N N 1.009 119.730 118.700 0.036 0.000 2.182 82 N HA -0.225 4.515 4.740 -0.001 0.000 0.192 82 N C 1.655 177.179 175.510 0.022 0.000 1.007 82 N CA 1.874 54.935 53.050 0.019 0.000 0.873 82 N CB -0.288 38.204 38.487 0.007 0.000 0.998 82 N HN 0.510 nan 8.380 nan 0.000 0.436 83 E N -0.001 120.216 120.200 0.029 0.000 2.110 83 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 83 E C 1.862 178.483 176.600 0.035 0.000 0.988 83 E CA 1.067 57.485 56.400 0.030 0.000 0.804 83 E CB -0.059 29.659 29.700 0.031 0.000 0.745 83 E HN 0.442 nan 8.360 nan 0.000 0.458 84 A N 1.500 124.342 122.820 0.037 0.000 1.841 84 A HA -0.167 4.153 4.320 -0.001 0.000 0.214 84 A C 2.111 179.726 177.584 0.051 0.000 1.195 84 A CA 1.306 53.367 52.037 0.040 0.000 0.611 84 A CB -0.664 18.358 19.000 0.036 0.000 0.835 84 A HN 0.297 nan 8.150 nan 0.000 0.443 85 I N -0.035 120.565 120.570 0.050 0.000 2.094 85 I HA -0.381 3.789 4.170 -0.001 0.000 0.236 85 I C 2.541 178.713 176.117 0.092 0.000 1.016 85 I CA 2.520 63.856 61.300 0.061 0.000 1.294 85 I CB -1.484 36.534 38.000 0.030 0.000 1.006 85 I HN 0.630 nan 8.210 nan 0.000 0.397 86 E N 0.964 121.201 120.200 0.062 0.000 2.086 86 E HA -0.317 4.033 4.350 -0.001 0.000 0.200 86 E C 2.281 178.964 176.600 0.138 0.000 1.012 86 E CA 2.220 58.673 56.400 0.089 0.000 0.812 86 E CB -0.107 29.619 29.700 0.043 0.000 0.743 86 E HN 0.402 nan 8.360 nan 0.000 0.453 87 K N 0.291 120.745 120.400 0.090 0.000 2.009 87 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 87 K C 2.283 178.934 176.600 0.086 0.000 1.049 87 K CA 1.599 57.932 56.287 0.076 0.000 0.929 87 K CB -0.039 32.491 32.500 0.050 0.000 0.714 87 K HN 0.043 nan 8.250 nan 0.000 0.440 88 R N -0.207 120.348 120.500 0.091 0.000 2.096 88 R HA -0.175 4.165 4.340 -0.001 0.000 0.229 88 R C 2.330 178.693 176.300 0.104 0.000 1.134 88 R CA 1.944 58.093 56.100 0.082 0.000 0.917 88 R CB -0.923 29.426 30.300 0.082 0.000 0.832 88 R HN 0.267 nan 8.270 nan 0.000 0.430 89 F N 2.278 122.232 119.950 0.008 0.000 2.167 89 F HA -0.369 4.158 4.527 -0.000 0.000 0.301 89 F C 2.516 178.319 175.800 0.006 0.000 1.066 89 F CA 2.656 60.660 58.000 0.007 0.000 1.285 89 F CB -0.444 38.560 39.000 0.008 0.000 1.032 89 F HN 0.079 nan 8.300 nan 0.000 0.495 90 K N 0.375 120.845 120.400 0.116 0.000 1.965 90 K HA -0.126 4.194 4.320 -0.001 0.000 0.220 90 K C 2.133 178.677 176.600 -0.092 0.000 1.046 90 K CA 2.629 58.928 56.287 0.019 0.000 0.974 90 K CB -1.865 30.678 32.500 0.071 0.000 0.738 90 K HN 0.501 nan 8.250 nan 0.000 0.444 91 E N 0.051 120.225 120.200 -0.044 0.000 2.170 91 E HA -0.204 4.146 4.350 -0.001 0.000 0.229 91 E C 2.809 179.348 176.600 -0.101 0.000 1.074 91 E CA 4.199 60.567 56.400 -0.054 0.000 0.930 91 E CB -1.919 27.763 29.700 -0.029 0.000 0.806 91 E HN 1.520 nan 8.360 nan 0.000 0.478 92 L N 1.126 122.268 121.223 -0.135 0.000 2.082 92 L HA -0.278 4.062 4.340 -0.001 0.000 0.223 92 L C 3.162 179.911 176.870 -0.203 0.000 1.086 92 L CA 5.156 59.893 54.840 -0.173 0.000 0.793 92 L CB -2.623 39.296 42.059 -0.234 0.000 0.896 92 L HN 1.070 nan 8.230 nan 0.000 0.441 93 T N -2.814 111.568 114.554 -0.286 0.000 2.674 93 T HA -0.166 4.184 4.350 -0.001 0.000 0.265 93 T C 2.287 176.914 174.700 -0.121 0.000 1.039 93 T CA 3.399 65.364 62.100 -0.225 0.000 1.150 93 T CB -0.877 67.849 68.868 -0.237 0.000 0.864 93 T HN 1.157 nan 8.240 nan 0.000 0.427 94 R N 1.484 121.927 120.500 -0.095 0.000 2.249 94 R HA 0.087 4.427 4.340 -0.001 0.000 0.230 94 R C 2.716 178.985 176.300 -0.052 0.000 1.121 94 R CA 2.438 58.504 56.100 -0.057 0.000 0.997 94 R CB -2.223 28.053 30.300 -0.041 0.000 0.867 94 R HN 0.894 nan 8.270 nan 0.000 0.465 95 T N -0.225 114.290 114.554 -0.066 0.000 2.770 95 T HA 0.293 4.642 4.350 -0.001 0.000 0.258 95 T C 2.552 177.223 174.700 -0.049 0.000 1.039 95 T CA 2.609 64.677 62.100 -0.053 0.000 1.143 95 T CB -0.509 68.324 68.868 -0.058 0.000 0.866 95 T HN 0.849 nan 8.240 nan 0.000 0.428 96 L N 1.480 122.665 121.223 -0.064 0.000 2.349 96 L HA 0.067 4.407 4.340 -0.001 0.000 0.220 96 L C 2.747 179.593 176.870 -0.040 0.000 1.130 96 L CA 2.534 57.342 54.840 -0.053 0.000 0.791 96 L CB -2.033 39.985 42.059 -0.068 0.000 0.918 96 L HN 0.559 nan 8.230 nan 0.000 0.444 97 T N -0.287 114.243 114.554 -0.040 0.000 3.163 97 T HA 0.157 4.507 4.350 -0.001 0.000 0.260 97 T C 1.710 176.397 174.700 -0.022 0.000 1.156 97 T CA 1.334 63.417 62.100 -0.029 0.000 1.072 97 T CB -0.678 68.174 68.868 -0.027 0.000 0.937 97 T HN 0.966 nan 8.240 nan 0.000 0.528 98 N N 0.528 119.214 118.700 -0.024 0.000 3.420 98 N HA 0.623 5.362 4.740 -0.001 0.000 0.211 98 N C 1.067 176.566 175.510 -0.018 0.000 1.201 98 N CA 0.174 53.213 53.050 -0.019 0.000 1.134 98 N CB -0.544 37.931 38.487 -0.019 0.000 1.366 98 N HN 0.309 nan 8.380 nan 0.000 0.606 99 L N 0.000 121.211 121.223 -0.020 0.000 0.000 99 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 99 L CA 0.000 54.829 54.840 -0.018 0.000 0.000 99 L CB 0.000 42.047 42.059 -0.020 0.000 0.000 99 L HN 0.000 nan 8.230 nan 0.000 0.000