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_A 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 0.671 123.437 122.820 -0.091 0.000 2.356 36 A HA 0.648 4.969 4.320 0.001 0.000 0.310 36 A C -0.361 177.050 177.584 -0.289 0.000 1.075 36 A CA -0.424 51.514 52.037 -0.164 0.000 0.746 36 A CB 0.599 19.621 19.000 0.037 0.000 1.221 36 A HN 1.417 nan 8.150 nan 0.000 0.443 37 C N 2.210 121.355 119.300 -0.258 0.000 2.657 37 C HA 0.370 4.830 4.460 0.001 0.000 0.420 37 C C 1.846 176.782 174.990 -0.091 0.000 1.323 37 C CA -0.116 58.773 59.018 -0.215 0.000 1.894 37 C CB -1.152 26.490 27.740 -0.164 0.000 2.681 37 C HN 0.811 nan 8.230 nan 0.000 0.613 38 V N 2.433 122.282 119.914 -0.109 0.000 2.226 38 V HA -0.298 3.822 4.120 0.001 0.000 0.254 38 V C 2.735 178.778 176.094 -0.085 0.000 1.065 38 V CA 2.824 65.018 62.300 -0.177 0.000 1.039 38 V CB -1.286 30.235 31.823 -0.502 0.000 0.653 38 V HN 1.049 nan 8.190 nan 0.000 0.450 39 E N -0.200 119.931 120.200 -0.115 0.000 2.065 39 E HA -0.260 4.091 4.350 0.001 0.000 0.201 39 E C 2.129 178.731 176.600 0.003 0.000 1.016 39 E CA 2.435 58.802 56.400 -0.055 0.000 0.818 39 E CB -0.833 28.827 29.700 -0.067 0.000 0.749 39 E HN 0.632 nan 8.360 nan 0.000 0.453 40 C N 0.344 119.639 119.300 -0.009 0.000 2.403 40 C HA -0.093 4.367 4.460 0.001 0.000 0.277 40 C C 2.624 177.642 174.990 0.047 0.000 1.248 40 C CA 1.075 60.096 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 0.438 nan 8.230 nan 0.000 0.486 41 R N 0.035 120.598 120.500 0.104 0.000 2.096 41 R HA -0.177 4.164 4.340 0.001 0.000 0.235 41 R C 2.273 178.671 176.300 0.163 0.000 1.127 41 R CA 1.633 57.834 56.100 0.167 0.000 0.968 41 R CB -0.392 30.106 30.300 0.331 0.000 0.861 41 R HN 0.506 nan 8.270 nan 0.000 0.440 42 Q N 1.032 120.962 119.800 0.216 0.000 2.030 42 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 42 Q C 1.287 177.296 176.000 0.015 0.000 0.986 42 Q CA 1.774 57.665 55.803 0.148 0.000 0.843 42 Q CB -0.037 28.776 28.738 0.125 0.000 0.904 42 Q HN 0.097 nan 8.270 nan 0.000 0.420 43 Q N 0.219 120.024 119.800 0.009 0.000 2.322 43 Q HA 0.191 4.531 4.340 0.001 0.000 0.203 43 Q C -0.728 175.263 176.000 -0.015 0.000 0.923 43 Q CA 0.158 55.950 55.803 -0.019 0.000 0.949 43 Q CB 0.275 29.003 28.738 -0.016 0.000 1.039 43 Q HN 0.316 nan 8.270 nan 0.000 0.496 44 K N 0.184 120.583 120.400 -0.001 0.000 3.156 44 K HA -0.174 4.146 4.320 0.001 0.000 0.266 44 K C -0.723 175.881 176.600 0.007 0.000 0.966 44 K CA 0.755 57.046 56.287 0.007 0.000 0.719 44 K CB -2.258 30.241 32.500 -0.002 0.000 1.333 44 K HN 0.382 nan 8.250 nan 0.000 0.468 45 S N -1.315 114.389 115.700 0.007 0.000 2.568 45 S HA 0.643 5.114 4.470 0.001 0.000 0.302 45 S C 0.124 174.725 174.600 0.002 0.000 1.082 45 S CA -0.732 57.469 58.200 0.002 0.000 1.009 45 S CB 1.902 65.100 63.200 -0.005 0.000 1.069 45 S HN 0.341 nan 8.310 nan 0.000 0.500 46 K N 0.092 120.492 120.400 0.001 0.000 2.473 46 K HA 0.273 4.593 4.320 0.001 0.000 0.277 46 K C 0.107 176.702 176.600 -0.009 0.000 1.052 46 K CA 0.081 56.368 56.287 -0.000 0.000 1.114 46 K CB -1.218 31.282 32.500 -0.000 0.000 0.869 46 K HN 0.996 nan 8.250 nan 0.000 0.481 47 C N 2.245 121.537 119.300 -0.013 0.000 2.351 47 C HA 0.765 5.225 4.460 0.001 0.000 0.326 47 C C 0.431 175.401 174.990 -0.034 0.000 1.272 47 C CA 0.378 59.376 59.018 -0.033 0.000 1.650 47 C CB 0.164 27.873 27.740 -0.052 0.000 2.257 47 C HN 0.901 nan 8.230 nan 0.000 0.505 48 D N 3.507 123.884 120.400 -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 -0.043 0.000 1.238 48 D CA 0.478 54.459 54.000 -0.031 0.000 0.936 48 D CB 1.041 41.828 40.800 -0.020 0.000 1.001 48 D HN 1.088 nan 8.370 nan 0.000 0.505 49 A N 0.079 122.859 122.820 -0.067 0.000 1.858 49 A HA 0.289 4.610 4.320 0.001 0.000 0.215 49 A C 2.955 180.512 177.584 -0.046 0.000 1.320 49 A CA 1.836 53.824 52.037 -0.082 0.000 0.601 49 A CB -1.211 17.692 19.000 -0.161 0.000 0.976 49 A HN 1.465 nan 8.150 nan 0.000 0.470 50 C N -0.200 119.080 119.300 -0.032 0.000 2.294 50 C HA -0.277 4.183 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 2.856 61.877 59.018 0.004 0.000 1.809 50 C CB -1.737 26.023 27.740 0.032 0.000 2.010 50 C HN 0.724 nan 8.230 nan 0.000 0.425 51 E N -0.055 120.145 120.200 -0.001 0.000 1.939 51 E HA -0.009 4.341 4.350 0.001 0.000 0.227 51 E C 2.064 178.660 176.600 -0.007 0.000 0.964 51 E CA 2.081 58.479 56.400 -0.002 0.000 0.881 51 E CB -0.612 29.085 29.700 -0.004 0.000 0.810 51 E HN 0.768 nan 8.360 nan 0.000 0.571 52 R N 1.351 121.844 120.500 -0.012 0.000 3.147 52 R HA 0.333 4.674 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 0.753 56.845 56.100 -0.014 0.000 1.025 52 R CB -2.249 28.040 30.300 -0.018 0.000 1.180 52 R HN 0.530 nan 8.270 nan 0.000 0.575 53 A N 3.530 126.344 122.820 -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 1.364 53.397 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 0.304 nan 4.420 nan 0.000 0.221 54 P C 0.546 177.836 177.300 -0.017 0.000 1.145 54 P CA 2.435 65.529 63.100 -0.010 0.000 0.795 54 P CB -1.118 nan 31.700 nan 0.000 0.775 55 E N 0.776 120.965 120.200 -0.017 0.000 2.351 55 E HA 0.351 4.702 4.350 0.001 0.000 0.266 55 E C -2.123 174.459 176.600 -0.030 0.000 1.031 55 E CA -1.611 54.776 56.400 -0.021 0.000 0.911 55 E CB -1.296 28.394 29.700 -0.018 0.000 0.986 55 E HN 0.389 nan 8.360 nan 0.000 0.446 56 P HA -0.052 nan 4.420 nan 0.000 0.268 56 P C 0.634 177.905 177.300 -0.048 0.000 1.189 56 P CA 0.028 63.101 63.100 -0.045 0.000 0.771 56 P CB 0.213 31.888 31.700 -0.041 0.000 0.822 57 C N 2.016 121.279 119.300 -0.062 0.000 2.608 57 C HA -0.027 4.434 4.460 0.001 0.000 0.407 57 C C 2.009 176.973 174.990 -0.044 0.000 1.322 57 C CA 0.681 59.663 59.018 -0.060 0.000 1.778 57 C CB -1.099 26.596 27.740 -0.076 0.000 2.654 57 C HN 0.706 nan 8.230 nan 0.000 0.622 58 T N 3.483 118.015 114.554 -0.037 0.000 2.580 58 T HA -0.159 4.191 4.350 0.001 0.000 0.265 58 T C 2.281 176.965 174.700 -0.028 0.000 1.063 58 T CA 3.212 65.295 62.100 -0.028 0.000 1.170 58 T CB -0.874 67.980 68.868 -0.023 0.000 0.863 58 T HN 1.090 nan 8.240 nan 0.000 0.418 59 K N 0.510 120.893 120.400 -0.028 0.000 2.127 59 K HA -0.181 4.140 4.320 0.001 0.000 0.208 59 K C 2.396 178.978 176.600 -0.031 0.000 1.047 59 K CA 1.920 58.191 56.287 -0.027 0.000 0.927 59 K CB -1.820 30.665 32.500 -0.026 0.000 0.716 59 K HN 0.628 nan 8.250 nan 0.000 0.450 60 C N -0.214 119.064 119.300 -0.038 0.000 2.460 60 C HA 0.315 4.775 4.460 0.001 0.000 0.291 60 C C 2.915 177.884 174.990 -0.035 0.000 1.493 60 C CA 0.190 59.183 59.018 -0.042 0.000 1.748 60 C CB -1.550 26.158 27.740 -0.053 0.000 1.656 60 C HN 0.751 nan 8.230 nan 0.000 0.576 61 A N 1.206 124.008 122.820 -0.030 0.000 1.849 61 A HA 0.137 4.457 4.320 0.001 0.000 0.214 61 A C 2.387 179.957 177.584 -0.023 0.000 1.269 61 A CA 1.868 53.890 52.037 -0.025 0.000 0.605 61 A CB -1.225 17.762 19.000 -0.022 0.000 0.937 61 A HN 0.402 nan 8.150 nan 0.000 0.461 62 K N -0.700 119.687 120.400 -0.021 0.000 2.097 62 K HA -0.297 4.024 4.320 0.001 0.000 0.214 62 K C 2.297 178.885 176.600 -0.020 0.000 1.052 62 K CA 3.520 59.796 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 0.871 nan 8.250 nan 0.000 0.455 63 K N 0.611 120.997 120.400 -0.023 0.000 2.167 63 K HA -0.008 4.313 4.320 0.001 0.000 0.203 63 K C 0.950 177.534 176.600 -0.026 0.000 1.052 63 K CA 0.943 57.215 56.287 -0.025 0.000 0.956 63 K CB -0.483 32.000 32.500 -0.029 0.000 0.735 63 K HN 0.909 nan 8.250 nan 0.000 0.451 64 N N 0.061 118.745 118.700 -0.027 0.000 2.568 64 N HA -0.157 4.584 4.740 0.001 0.000 0.277 64 N C -0.336 175.156 175.510 -0.030 0.000 1.200 64 N CA 0.817 53.852 53.050 -0.026 0.000 0.702 64 N CB -1.684 36.790 38.487 -0.022 0.000 0.889 64 N HN 0.908 nan 8.380 nan 0.000 0.546 65 V N -0.217 119.676 119.914 -0.036 0.000 3.159 65 V HA 0.765 4.885 4.120 0.001 0.000 0.308 65 V C -2.485 173.581 176.094 -0.046 0.000 1.190 65 V CA -1.794 60.482 62.300 -0.041 0.000 1.037 65 V CB 1.522 33.317 31.823 -0.047 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 -0.158 177.101 177.300 -0.068 0.000 1.247 66 P CA 0.096 63.164 63.100 -0.053 0.000 0.876 66 P CB -0.076 31.593 31.700 -0.052 0.000 0.928 67 C N 4.832 124.093 119.300 -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 -0.443 58.526 59.018 -0.082 0.000 1.164 67 C CB -2.780 24.915 27.740 -0.076 0.000 1.593 67 C HN 0.544 nan 8.230 nan 0.000 0.557 68 I N 5.129 125.639 120.570 -0.099 0.000 2.823 68 I HA 0.500 4.671 4.170 0.001 0.000 0.290 68 I C 0.225 176.285 176.117 -0.096 0.000 1.091 68 I CA -0.119 61.130 61.300 -0.086 0.000 1.365 68 I CB 0.410 38.352 38.000 -0.096 0.000 1.427 68 I HN 0.526 nan 8.210 nan 0.000 0.583 69 L N 5.262 126.465 121.223 -0.034 0.000 2.495 69 L HA 0.359 4.700 4.340 0.001 0.000 0.248 69 L C 0.676 177.698 176.870 0.252 0.000 1.229 69 L CA -0.474 54.373 54.840 0.010 0.000 0.942 69 L CB 0.376 42.432 42.059 -0.004 0.000 1.242 69 L HN 0.920 nan 8.230 nan 0.000 0.484 70 K N 0.801 121.346 120.400 0.242 0.000 2.319 70 K HA 0.489 4.810 4.320 0.001 0.000 0.237 70 K C 1.402 178.214 176.600 0.352 0.000 1.113 70 K CA 0.237 56.675 56.287 0.252 0.000 1.072 70 K CB -0.005 32.588 32.500 0.155 0.000 1.734 70 K HN 0.605 nan 8.250 nan 0.000 0.429 71 R N 1.514 122.216 120.500 0.336 0.000 2.295 71 R HA -0.201 4.140 4.340 0.001 0.000 0.265 71 R C 1.255 177.590 176.300 0.058 0.000 1.203 71 R CA 2.322 58.422 56.100 -0.001 0.000 1.023 71 R CB -1.027 29.016 30.300 -0.428 0.000 0.880 71 R HN 0.912 nan 8.270 nan 0.000 0.481 72 D N -2.147 118.320 120.400 0.113 0.000 2.460 72 D HA 0.101 4.741 4.640 0.001 0.000 0.229 72 D C -0.182 176.216 176.300 0.163 0.000 1.170 72 D CA -0.625 53.431 54.000 0.093 0.000 0.827 72 D CB -0.537 40.303 40.800 0.066 0.000 0.973 72 D HN 0.407 nan 8.370 nan 0.000 0.496 73 F N 2.133 122.130 119.950 0.079 0.000 2.397 73 F HA 0.485 5.013 4.527 0.001 0.000 0.331 73 F C -0.303 175.541 175.800 0.073 0.000 1.090 73 F CA -1.001 57.043 58.000 0.074 0.000 1.065 73 F CB 1.084 40.133 39.000 0.082 0.000 1.184 73 F HN -0.200 nan 8.300 nan 0.000 0.499 74 R N 5.278 124.988 120.500 -1.317 0.000 2.510 74 R HA 0.301 4.642 4.340 0.001 0.000 0.294 74 R C -0.836 174.712 176.300 -1.253 0.000 1.056 74 R CA -1.064 54.447 56.100 -0.981 0.000 0.918 74 R CB 1.782 31.868 30.300 -0.357 0.000 1.187 74 R HN 0.852 nan 8.270 nan 0.000 0.437 75 R N 1.144 121.124 120.500 -0.867 0.000 2.644 75 R HA -0.003 4.337 4.340 0.001 0.000 0.265 75 R C -0.787 175.456 176.300 -0.096 0.000 0.985 75 R CA 0.474 56.401 56.100 -0.288 0.000 1.097 75 R CB 0.063 30.272 30.300 -0.152 0.000 0.931 75 R HN 0.339 nan 8.270 nan 0.000 0.419 76 T N 3.012 117.588 114.554 0.037 0.000 2.845 76 T HA 0.127 4.477 4.350 0.001 0.000 0.288 76 T C -0.626 174.056 174.700 -0.030 0.000 0.980 76 T CA -0.221 61.928 62.100 0.082 0.000 1.071 76 T CB 0.385 69.319 68.868 0.111 0.000 0.941 76 T HN 0.443 nan 8.240 nan 0.000 0.487 77 Y N 4.228 124.534 120.300 0.010 0.000 2.735 77 Y HA 0.130 4.680 4.550 0.001 0.000 0.354 77 Y C 1.793 177.701 175.900 0.013 0.000 1.288 77 Y CA -0.755 57.350 58.100 0.008 0.000 1.836 77 Y CB -0.250 38.209 38.460 -0.003 0.000 1.920 77 Y HN 0.543 nan 8.280 nan 0.000 0.438 78 K N 0.284 120.693 120.400 0.014 0.000 2.007 78 K HA -0.350 3.970 4.320 0.001 0.000 0.231 78 K C 1.967 178.590 176.600 0.039 0.000 1.044 78 K CA 1.806 58.105 56.287 0.020 0.000 0.996 78 K CB -0.516 31.975 32.500 -0.014 0.000 0.738 78 K HN 0.454 nan 8.250 nan 0.000 0.447 79 R N 0.240 120.761 120.500 0.035 0.000 2.292 79 R HA -0.221 4.119 4.340 0.001 0.000 0.216 79 R C 2.417 178.753 176.300 0.059 0.000 1.071 79 R CA 2.413 58.539 56.100 0.042 0.000 0.838 79 R CB -1.157 29.171 30.300 0.048 0.000 0.800 79 R HN 0.434 nan 8.270 nan 0.000 0.434 80 A N 1.055 123.928 122.820 0.088 0.000 1.929 80 A HA -0.331 3.989 4.320 0.001 0.000 0.221 80 A C 2.209 179.833 177.584 0.066 0.000 1.211 80 A CA 2.209 54.293 52.037 0.078 0.000 0.657 80 A CB -0.938 18.120 19.000 0.097 0.000 0.827 80 A HN 0.446 nan 8.150 nan 0.000 0.462 81 R N 0.239 120.789 120.500 0.083 0.000 2.147 81 R HA -0.220 4.121 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 2.499 58.639 56.100 0.066 0.000 0.891 81 R CB -1.213 29.132 30.300 0.075 0.000 0.822 81 R HN 0.587 nan 8.270 nan 0.000 0.433 82 N N 1.007 119.729 118.700 0.036 0.000 2.182 82 N HA -0.225 4.515 4.740 0.001 0.000 0.192 82 N C 1.657 177.180 175.510 0.022 0.000 1.007 82 N CA 1.879 54.940 53.050 0.019 0.000 0.873 82 N CB -0.289 38.202 38.487 0.007 0.000 0.998 82 N HN 0.509 nan 8.380 nan 0.000 0.436 83 E N -0.005 120.213 120.200 0.029 0.000 2.110 83 E HA -0.140 4.210 4.350 0.001 0.000 0.193 83 E C 1.860 178.481 176.600 0.036 0.000 0.988 83 E CA 1.065 57.483 56.400 0.030 0.000 0.804 83 E CB -0.058 29.660 29.700 0.031 0.000 0.745 83 E HN 0.443 nan 8.360 nan 0.000 0.458 84 A N 1.506 124.348 122.820 0.038 0.000 1.841 84 A HA -0.168 4.153 4.320 0.001 0.000 0.214 84 A C 2.109 179.724 177.584 0.052 0.000 1.195 84 A CA 1.312 53.373 52.037 0.040 0.000 0.611 84 A CB -0.669 18.353 19.000 0.037 0.000 0.835 84 A HN 0.297 nan 8.150 nan 0.000 0.443 85 I N -0.037 120.563 120.570 0.050 0.000 2.094 85 I HA -0.383 3.787 4.170 0.001 0.000 0.236 85 I C 2.540 178.713 176.117 0.093 0.000 1.016 85 I CA 2.527 63.864 61.300 0.062 0.000 1.294 85 I CB -1.488 36.530 38.000 0.030 0.000 1.006 85 I HN 0.632 nan 8.210 nan 0.000 0.397 86 E N 0.956 121.194 120.200 0.062 0.000 2.086 86 E HA -0.317 4.034 4.350 0.001 0.000 0.200 86 E C 2.280 178.963 176.600 0.139 0.000 1.012 86 E CA 2.226 58.680 56.400 0.090 0.000 0.812 86 E CB -0.107 29.619 29.700 0.044 0.000 0.743 86 E HN 0.403 nan 8.360 nan 0.000 0.453 87 K N 0.285 120.739 120.400 0.091 0.000 2.009 87 K HA -0.216 4.104 4.320 0.001 0.000 0.210 87 K C 2.282 178.933 176.600 0.086 0.000 1.049 87 K CA 1.590 57.923 56.287 0.077 0.000 0.929 87 K CB -0.037 32.493 32.500 0.050 0.000 0.714 87 K HN 0.043 nan 8.250 nan 0.000 0.440 88 R N -0.208 120.347 120.500 0.092 0.000 2.096 88 R HA -0.174 4.167 4.340 0.001 0.000 0.229 88 R C 2.330 178.692 176.300 0.104 0.000 1.134 88 R CA 1.942 58.091 56.100 0.082 0.000 0.917 88 R CB -0.919 29.430 30.300 0.082 0.000 0.832 88 R HN 0.265 nan 8.270 nan 0.000 0.430 89 F N 2.279 122.234 119.950 0.008 0.000 2.135 89 F HA -0.369 4.158 4.527 -0.000 0.000 0.300 89 F C 2.517 178.321 175.800 0.006 0.000 1.074 89 F CA 2.653 60.657 58.000 0.007 0.000 1.262 89 F CB -0.446 38.559 39.000 0.008 0.000 1.013 89 F HN 0.078 nan 8.300 nan 0.000 0.489 90 K N 0.376 120.846 120.400 0.116 0.000 1.965 90 K HA -0.127 4.193 4.320 0.001 0.000 0.220 90 K C 2.132 178.676 176.600 -0.093 0.000 1.046 90 K CA 2.635 58.933 56.287 0.020 0.000 0.974 90 K CB -1.865 30.678 32.500 0.072 0.000 0.738 90 K HN 0.501 nan 8.250 nan 0.000 0.444 91 E N 0.044 120.218 120.200 -0.044 0.000 2.170 91 E HA -0.205 4.146 4.350 0.001 0.000 0.229 91 E C 2.810 179.349 176.600 -0.102 0.000 1.074 91 E CA 4.208 60.575 56.400 -0.054 0.000 0.930 91 E CB -1.919 27.764 29.700 -0.030 0.000 0.806 91 E HN 1.523 nan 8.360 nan 0.000 0.478 92 L N 1.124 122.265 121.223 -0.136 0.000 2.082 92 L HA -0.279 4.062 4.340 0.001 0.000 0.223 92 L C 3.164 179.912 176.870 -0.204 0.000 1.086 92 L CA 5.171 59.907 54.840 -0.174 0.000 0.793 92 L CB -2.627 39.291 42.059 -0.235 0.000 0.896 92 L HN 1.074 nan 8.230 nan 0.000 0.441 93 T N -2.804 111.578 114.554 -0.287 0.000 2.674 93 T HA -0.168 4.182 4.350 0.001 0.000 0.265 93 T C 2.286 176.913 174.700 -0.121 0.000 1.039 93 T CA 3.413 65.378 62.100 -0.225 0.000 1.150 93 T CB -0.881 67.845 68.868 -0.236 0.000 0.864 93 T HN 1.162 nan 8.240 nan 0.000 0.427 94 R N 1.485 121.928 120.500 -0.095 0.000 2.249 94 R HA 0.086 4.427 4.340 0.001 0.000 0.230 94 R C 2.715 178.984 176.300 -0.052 0.000 1.121 94 R CA 2.441 58.507 56.100 -0.057 0.000 0.997 94 R CB -2.224 28.052 30.300 -0.041 0.000 0.867 94 R HN 0.896 nan 8.270 nan 0.000 0.465 95 T N -0.232 114.282 114.554 -0.066 0.000 2.770 95 T HA 0.294 4.645 4.350 0.001 0.000 0.258 95 T C 2.554 177.224 174.700 -0.050 0.000 1.039 95 T CA 2.602 64.670 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 0.850 nan 8.240 nan 0.000 0.428 96 L N 1.487 122.671 121.223 -0.064 0.000 2.349 96 L HA 0.064 4.405 4.340 0.001 0.000 0.220 96 L C 2.746 179.592 176.870 -0.040 0.000 1.130 96 L CA 2.542 57.350 54.840 -0.054 0.000 0.791 96 L CB -2.038 39.980 42.059 -0.068 0.000 0.918 96 L HN 0.559 nan 8.230 nan 0.000 0.444 97 T N -0.297 114.233 114.554 -0.040 0.000 3.163 97 T HA 0.158 4.508 4.350 0.001 0.000 0.260 97 T C 1.712 176.398 174.700 -0.022 0.000 1.156 97 T CA 1.333 63.416 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 0.967 nan 8.240 nan 0.000 0.528 98 N N 0.524 119.210 118.700 -0.024 0.000 3.420 98 N HA 0.622 5.362 4.740 0.001 0.000 0.211 98 N C 1.064 176.563 175.510 -0.018 0.000 1.201 98 N CA 0.177 53.216 53.050 -0.019 0.000 1.134 98 N CB -0.539 37.937 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