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 1fse_1_B DATA FIRST_RESID 5 DATA SEQUENCE EFQSKPLLTK REREVFELLV QDKTTKEIAS ELFISEKTVR NHISNAMQKL DATA SEQUENCE GVKGRSQAVV ELLRMGELEL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.000 5 E C 0.000 176.264 176.600 -0.559 0.000 0.000 5 E CA 0.000 56.131 56.400 -0.449 0.000 0.000 5 E CB 0.000 29.511 29.700 -0.315 0.000 0.000 6 F N 1.947 121.896 119.950 -0.002 0.000 2.731 6 F HA 0.373 4.901 4.527 0.001 0.000 0.298 6 F C 1.470 177.268 175.800 -0.003 0.000 1.106 6 F CA 0.041 58.039 58.000 -0.002 0.000 1.329 6 F CB 0.349 39.347 39.000 -0.002 0.000 1.100 6 F HN 0.153 nan 8.300 nan 0.000 0.592 7 Q N 1.241 121.099 119.800 0.096 0.000 2.332 7 Q HA 0.188 4.529 4.340 0.001 0.000 0.263 7 Q C 0.205 176.225 176.000 0.035 0.000 0.979 7 Q CA -0.208 55.633 55.803 0.063 0.000 0.885 7 Q CB 0.832 29.593 28.738 0.037 0.000 1.218 7 Q HN 0.112 nan 8.270 nan 0.000 0.405 8 S N 2.853 118.573 115.700 0.034 0.000 2.576 8 S HA 0.058 4.528 4.470 0.001 0.000 0.272 8 S C -0.315 174.288 174.600 0.006 0.000 1.352 8 S CA -0.312 57.900 58.200 0.020 0.000 1.021 8 S CB 0.486 63.697 63.200 0.018 0.000 0.887 8 S HN 0.479 nan 8.310 nan 0.000 0.542 9 K N 1.899 122.300 120.400 0.001 0.000 2.355 9 K HA 0.183 4.503 4.320 0.001 0.000 0.270 9 K C -2.336 174.260 176.600 -0.006 0.000 1.003 9 K CA -1.156 55.128 56.287 -0.005 0.000 0.957 9 K CB -0.393 32.105 32.500 -0.005 0.000 0.939 9 K HN 0.334 nan 8.250 nan 0.000 0.482 10 P HA -0.116 nan 4.420 nan 0.000 0.266 10 P C 0.595 177.885 177.300 -0.016 0.000 1.193 10 P CA -0.176 62.914 63.100 -0.015 0.000 0.770 10 P CB 0.397 32.086 31.700 -0.018 0.000 0.836 11 L N 3.480 124.689 121.223 -0.023 0.000 2.046 11 L HA -0.062 4.279 4.340 0.001 0.000 0.208 11 L C 0.653 177.510 176.870 -0.022 0.000 1.077 11 L CA 1.610 56.436 54.840 -0.024 0.000 0.747 11 L CB -0.717 41.319 42.059 -0.038 0.000 0.896 11 L HN 0.258 nan 8.230 nan 0.000 0.432 12 L N 0.406 121.609 121.223 -0.033 0.000 2.397 12 L HA 0.214 4.554 4.340 0.001 0.000 0.271 12 L C 0.895 177.760 176.870 -0.007 0.000 1.148 12 L CA -0.216 54.611 54.840 -0.022 0.000 0.825 12 L CB 0.630 42.666 42.059 -0.038 0.000 1.117 12 L HN 0.260 nan 8.230 nan 0.000 0.456 13 T N -1.123 113.434 114.554 0.005 0.000 2.726 13 T HA 0.052 4.403 4.350 0.001 0.000 0.294 13 T C 1.030 175.713 174.700 -0.028 0.000 1.013 13 T CA -0.458 61.639 62.100 -0.004 0.000 0.996 13 T CB 1.072 69.946 68.868 0.010 0.000 1.016 13 T HN 0.711 nan 8.240 nan 0.000 0.529 14 K N 0.028 120.409 120.400 -0.032 0.000 2.032 14 K HA -0.178 4.143 4.320 0.001 0.000 0.209 14 K C 2.489 179.044 176.600 -0.075 0.000 1.048 14 K CA 1.218 57.482 56.287 -0.038 0.000 0.927 14 K CB -0.170 32.313 32.500 -0.027 0.000 0.712 14 K HN 0.485 nan 8.250 nan 0.000 0.441 15 R N 1.227 121.637 120.500 -0.149 0.000 2.092 15 R HA -0.059 4.281 4.340 0.001 0.000 0.231 15 R C 1.760 177.845 176.300 -0.359 0.000 1.119 15 R CA 1.790 57.713 56.100 -0.295 0.000 0.970 15 R CB -0.161 29.856 30.300 -0.472 0.000 0.864 15 R HN 0.378 nan 8.270 nan 0.000 0.440 16 E N -0.517 119.516 120.200 -0.279 0.000 2.058 16 E HA -0.220 4.130 4.350 0.001 0.000 0.194 16 E C 2.033 178.716 176.600 0.139 0.000 0.997 16 E CA 1.345 57.731 56.400 -0.022 0.000 0.801 16 E CB -0.166 29.594 29.700 0.101 0.000 0.746 16 E HN 0.226 nan 8.360 nan 0.000 0.450 17 R N 1.106 121.642 120.500 0.060 0.000 2.081 17 R HA -0.182 4.158 4.340 0.001 0.000 0.235 17 R C 1.952 178.303 176.300 0.084 0.000 1.131 17 R CA 1.607 57.759 56.100 0.087 0.000 0.960 17 R CB 0.002 30.318 30.300 0.026 0.000 0.856 17 R HN 0.189 nan 8.270 nan 0.000 0.436 18 E N -0.262 119.949 120.200 0.018 0.000 2.085 18 E HA -0.198 4.153 4.350 0.001 0.000 0.194 18 E C 1.996 178.601 176.600 0.009 0.000 0.994 18 E CA 1.718 58.123 56.400 0.007 0.000 0.801 18 E CB -0.050 29.637 29.700 -0.022 0.000 0.743 18 E HN 0.163 nan 8.360 nan 0.000 0.453 19 V N 0.588 120.494 119.914 -0.014 0.000 2.295 19 V HA -0.249 3.872 4.120 0.001 0.000 0.246 19 V C 1.955 177.987 176.094 -0.103 0.000 1.049 19 V CA 1.749 64.006 62.300 -0.071 0.000 1.024 19 V CB -0.510 31.252 31.823 -0.103 0.000 0.648 19 V HN 0.193 nan 8.190 nan 0.000 0.447 20 F N 0.079 120.023 119.950 -0.010 0.000 2.186 20 F HA -0.073 4.455 4.527 0.001 0.000 0.299 20 F C 2.557 178.355 175.800 -0.002 0.000 1.090 20 F CA 1.280 59.279 58.000 -0.002 0.000 1.307 20 F CB -0.237 38.761 39.000 -0.003 0.000 1.019 20 F HN 0.128 nan 8.300 nan 0.000 0.489 21 E N 0.234 120.523 120.200 0.149 0.000 2.153 21 E HA -0.153 4.197 4.350 0.001 0.000 0.194 21 E C 2.366 178.992 176.600 0.042 0.000 0.988 21 E CA 0.941 57.391 56.400 0.082 0.000 0.811 21 E CB -0.447 29.287 29.700 0.057 0.000 0.746 21 E HN 0.433 nan 8.360 nan 0.000 0.466 22 L N 0.043 121.275 121.223 0.015 0.000 2.131 22 L HA -0.129 4.211 4.340 0.001 0.000 0.206 22 L C 2.401 179.260 176.870 -0.019 0.000 1.087 22 L CA 0.174 55.011 54.840 -0.005 0.000 0.767 22 L CB -0.336 41.714 42.059 -0.015 0.000 0.917 22 L HN 0.109 nan 8.230 nan 0.000 0.441 23 L N 0.260 121.453 121.223 -0.051 0.000 2.021 23 L HA -0.202 4.138 4.340 0.001 0.000 0.215 23 L C 2.464 179.331 176.870 -0.005 0.000 1.074 23 L CA 2.003 56.802 54.840 -0.067 0.000 0.760 23 L CB -0.666 41.287 42.059 -0.177 0.000 0.889 23 L HN 0.255 nan 8.230 nan 0.000 0.433 24 V N -3.713 116.221 119.914 0.035 0.000 3.510 24 V HA -0.086 4.035 4.120 0.001 0.000 0.270 24 V C 1.500 177.610 176.094 0.026 0.000 1.201 24 V CA 0.759 63.086 62.300 0.045 0.000 1.166 24 V CB -0.748 31.115 31.823 0.068 0.000 0.825 24 V HN 0.558 nan 8.190 nan 0.000 0.484 25 Q N -0.136 119.674 119.800 0.016 0.000 2.198 25 Q HA 0.203 4.544 4.340 0.001 0.000 0.209 25 Q C 0.219 176.222 176.000 0.005 0.000 0.848 25 Q CA 0.369 56.179 55.803 0.011 0.000 0.974 25 Q CB 0.377 29.121 28.738 0.009 0.000 1.115 25 Q HN 0.722 nan 8.270 nan 0.000 0.494 26 D N -0.017 120.384 120.400 0.003 0.000 3.099 26 D HA -0.128 4.512 4.640 0.001 0.000 0.213 26 D C -0.876 175.419 176.300 -0.007 0.000 1.121 26 D CA 0.765 54.764 54.000 -0.001 0.000 0.951 26 D CB -0.288 40.513 40.800 0.002 0.000 1.102 26 D HN 0.135 nan 8.370 nan 0.000 0.423 27 K N 0.680 121.073 120.400 -0.012 0.000 2.218 27 K HA 0.410 4.730 4.320 0.001 0.000 0.276 27 K C 0.840 177.426 176.600 -0.023 0.000 1.022 27 K CA 0.013 56.292 56.287 -0.015 0.000 0.946 27 K CB 0.847 33.338 32.500 -0.015 0.000 1.000 27 K HN 0.193 nan 8.250 nan 0.000 0.468 28 T N -1.730 112.813 114.554 -0.018 0.000 2.788 28 T HA 0.002 4.352 4.350 0.001 0.000 0.287 28 T C 1.566 176.250 174.700 -0.027 0.000 1.007 28 T CA -0.413 61.674 62.100 -0.022 0.000 1.005 28 T CB 0.987 69.846 68.868 -0.014 0.000 1.012 28 T HN 0.706 nan 8.240 nan 0.000 0.530 29 T N -1.681 112.854 114.554 -0.031 0.000 2.881 29 T HA -0.100 4.251 4.350 0.001 0.000 0.270 29 T C 1.687 176.376 174.700 -0.017 0.000 1.068 29 T CA 1.043 63.123 62.100 -0.033 0.000 1.131 29 T CB -0.323 68.522 68.868 -0.038 0.000 0.871 29 T HN 0.730 nan 8.240 nan 0.000 0.479 30 K N 1.232 121.626 120.400 -0.010 0.000 2.103 30 K HA -0.098 4.223 4.320 0.001 0.000 0.204 30 K C 2.259 178.862 176.600 0.005 0.000 1.052 30 K CA 1.305 57.591 56.287 -0.001 0.000 0.945 30 K CB -0.084 32.416 32.500 -0.000 0.000 0.722 30 K HN 0.485 nan 8.250 nan 0.000 0.443 31 E N 0.571 120.772 120.200 0.001 0.000 2.072 31 E HA -0.135 4.216 4.350 0.001 0.000 0.191 31 E C 2.058 178.662 176.600 0.008 0.000 0.985 31 E CA 1.131 57.533 56.400 0.005 0.000 0.801 31 E CB -0.019 29.680 29.700 -0.001 0.000 0.750 31 E HN 0.333 nan 8.360 nan 0.000 0.452 32 I N 1.042 121.611 120.570 -0.001 0.000 2.226 32 I HA -0.267 3.903 4.170 0.001 0.000 0.245 32 I C 2.546 178.674 176.117 0.019 0.000 1.100 32 I CA 0.901 62.201 61.300 -0.000 0.000 1.374 32 I CB -0.334 37.651 38.000 -0.024 0.000 1.057 32 I HN 0.097 nan 8.210 nan 0.000 0.413 33 A N -0.190 122.641 122.820 0.019 0.000 1.877 33 A HA -0.245 4.076 4.320 0.001 0.000 0.216 33 A C 2.505 180.127 177.584 0.063 0.000 1.186 33 A CA 2.264 54.321 52.037 0.032 0.000 0.620 33 A CB -0.834 18.177 19.000 0.018 0.000 0.822 33 A HN 0.389 nan 8.150 nan 0.000 0.443 34 S N -0.870 114.864 115.700 0.057 0.000 2.356 34 S HA -0.218 4.252 4.470 0.001 0.000 0.223 34 S C 2.048 176.699 174.600 0.084 0.000 1.032 34 S CA 1.753 59.998 58.200 0.075 0.000 1.005 34 S CB -0.327 62.900 63.200 0.045 0.000 0.867 34 S HN 0.668 nan 8.310 nan 0.000 0.449 35 E N -0.033 120.201 120.200 0.057 0.000 2.110 35 E HA -0.049 4.302 4.350 0.001 0.000 0.193 35 E C 1.657 178.303 176.600 0.077 0.000 0.988 35 E CA 0.992 57.422 56.400 0.050 0.000 0.804 35 E CB -0.065 29.652 29.700 0.028 0.000 0.745 35 E HN 0.514 nan 8.360 nan 0.000 0.458 36 L N 0.065 121.342 121.223 0.090 0.000 2.592 36 L HA 0.081 4.422 4.340 0.001 0.000 0.227 36 L C 0.171 177.160 176.870 0.197 0.000 1.127 36 L CA -0.342 54.562 54.840 0.108 0.000 0.884 36 L CB 0.169 42.266 42.059 0.062 0.000 1.065 36 L HN 0.191 nan 8.230 nan 0.000 0.457 37 F N 1.994 121.949 119.950 0.008 0.000 2.983 37 F HA -0.239 4.288 4.527 -0.000 0.000 0.288 37 F C -0.220 175.588 175.800 0.014 0.000 0.980 37 F CA -0.055 57.950 58.000 0.009 0.000 0.965 37 F CB -1.183 37.821 39.000 0.007 0.000 0.967 37 F HN 0.086 nan 8.300 nan 0.000 0.800 38 I N -1.211 119.331 120.570 -0.046 0.000 3.102 38 I HA 0.652 4.822 4.170 0.001 0.000 0.310 38 I C 0.260 176.343 176.117 -0.057 0.000 1.246 38 I CA -0.616 60.616 61.300 -0.114 0.000 0.979 38 I CB 1.760 39.742 38.000 -0.030 0.000 1.267 38 I HN 0.176 nan 8.210 nan 0.000 0.451 39 S N 1.002 116.661 115.700 -0.069 0.000 2.589 39 S HA 0.194 4.664 4.470 0.001 0.000 0.265 39 S C 0.638 175.222 174.600 -0.026 0.000 1.342 39 S CA -0.062 58.113 58.200 -0.043 0.000 1.005 39 S CB 1.068 64.236 63.200 -0.053 0.000 0.909 39 S HN 0.813 nan 8.310 nan 0.000 0.555 40 E N 0.860 121.048 120.200 -0.020 0.000 2.106 40 E HA -0.155 4.195 4.350 0.001 0.000 0.192 40 E C 1.958 178.540 176.600 -0.030 0.000 0.984 40 E CA 1.045 57.433 56.400 -0.019 0.000 0.806 40 E CB -0.152 29.539 29.700 -0.015 0.000 0.750 40 E HN 0.753 nan 8.360 nan 0.000 0.458 41 K N 0.449 120.826 120.400 -0.037 0.000 2.063 41 K HA -0.157 4.164 4.320 0.001 0.000 0.208 41 K C 2.119 178.675 176.600 -0.073 0.000 1.048 41 K CA 1.687 57.945 56.287 -0.049 0.000 0.928 41 K CB -0.012 32.458 32.500 -0.050 0.000 0.713 41 K HN 0.017 nan 8.250 nan 0.000 0.442 42 T N 0.587 115.093 114.554 -0.080 0.000 2.746 42 T HA -0.112 4.238 4.350 0.001 0.000 0.267 42 T C 1.830 176.467 174.700 -0.106 0.000 1.039 42 T CA 1.343 63.364 62.100 -0.132 0.000 1.142 42 T CB -0.137 68.674 68.868 -0.096 0.000 0.866 42 T HN -0.005 nan 8.240 nan 0.000 0.444 43 V N 1.594 121.505 119.914 -0.005 0.000 2.252 43 V HA -0.238 3.882 4.120 0.001 0.000 0.249 43 V C 2.645 178.736 176.094 -0.005 0.000 1.056 43 V CA 1.763 64.084 62.300 0.035 0.000 1.022 43 V CB -0.559 31.265 31.823 0.002 0.000 0.641 43 V HN 0.403 nan 8.190 nan 0.000 0.445 44 R N -0.087 120.392 120.500 -0.035 0.000 2.081 44 R HA -0.148 4.193 4.340 0.001 0.000 0.235 44 R C 2.269 178.549 176.300 -0.034 0.000 1.131 44 R CA 1.590 57.669 56.100 -0.035 0.000 0.960 44 R CB -0.476 29.804 30.300 -0.034 0.000 0.856 44 R HN 0.540 nan 8.270 nan 0.000 0.436 45 N N 0.110 118.761 118.700 -0.081 0.000 2.084 45 N HA -0.153 4.588 4.740 0.001 0.000 0.190 45 N C 1.677 177.137 175.510 -0.083 0.000 1.030 45 N CA 1.231 54.213 53.050 -0.113 0.000 0.849 45 N CB -0.505 37.865 38.487 -0.195 0.000 1.012 45 N HN 0.326 nan 8.380 nan 0.000 0.423 46 H N 0.744 119.820 119.070 0.010 0.000 2.352 46 H HA 0.005 4.562 4.556 0.001 0.000 0.299 46 H C 2.296 177.675 175.328 0.084 0.000 1.097 46 H CA 0.827 56.899 56.048 0.040 0.000 1.311 46 H CB -0.363 29.416 29.762 0.027 0.000 1.377 46 H HN 0.234 nan 8.280 nan 0.000 0.504 47 I N -0.301 120.352 120.570 0.138 0.000 2.226 47 I HA -0.249 3.921 4.170 0.001 0.000 0.245 47 I C 2.748 178.969 176.117 0.173 0.000 1.100 47 I CA 1.058 62.426 61.300 0.114 0.000 1.374 47 I CB -0.245 37.715 38.000 -0.067 0.000 1.057 47 I HN 0.103 nan 8.210 nan 0.000 0.413 48 S N 0.847 116.603 115.700 0.093 0.000 2.356 48 S HA -0.187 4.284 4.470 0.001 0.000 0.223 48 S C 1.883 176.532 174.600 0.082 0.000 1.032 48 S CA 1.732 59.975 58.200 0.071 0.000 1.005 48 S CB -0.271 62.946 63.200 0.028 0.000 0.867 48 S HN 0.407 nan 8.310 nan 0.000 0.449 49 N N 1.663 120.416 118.700 0.089 0.000 2.120 49 N HA 0.012 4.752 4.740 0.001 0.000 0.188 49 N C 1.828 177.398 175.510 0.099 0.000 1.024 49 N CA 1.340 54.441 53.050 0.085 0.000 0.852 49 N CB -0.827 37.715 38.487 0.091 0.000 1.003 49 N HN 0.471 nan 8.380 nan 0.000 0.424 50 A N 0.821 123.735 122.820 0.157 0.000 1.930 50 A HA -0.043 4.278 4.320 0.001 0.000 0.217 50 A C 2.236 179.861 177.584 0.067 0.000 1.175 50 A CA 1.160 53.267 52.037 0.115 0.000 0.627 50 A CB -0.430 18.686 19.000 0.193 0.000 0.815 50 A HN 0.201 nan 8.150 nan 0.000 0.443 51 M N -1.101 118.570 119.600 0.118 0.000 2.319 51 M HA -0.123 4.358 4.480 0.001 0.000 0.265 51 M C 2.365 178.690 176.300 0.042 0.000 1.068 51 M CA 1.330 56.675 55.300 0.075 0.000 1.118 51 M CB -0.113 32.550 32.600 0.105 0.000 1.395 51 M HN 0.588 nan 8.290 nan 0.000 0.435 52 Q N 0.846 120.672 119.800 0.043 0.000 2.172 52 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 52 Q C 1.686 177.697 176.000 0.018 0.000 0.964 52 Q CA 1.217 57.037 55.803 0.028 0.000 0.855 52 Q CB 0.174 28.929 28.738 0.027 0.000 0.918 52 Q HN 0.461 nan 8.270 nan 0.000 0.444 53 K N 0.138 120.548 120.400 0.017 0.000 2.097 53 K HA -0.097 4.223 4.320 0.001 0.000 0.206 53 K C 2.048 178.643 176.600 -0.008 0.000 1.049 53 K CA 1.014 57.304 56.287 0.005 0.000 0.933 53 K CB 0.003 32.505 32.500 0.004 0.000 0.717 53 K HN 0.249 nan 8.250 nan 0.000 0.442 54 L N -0.386 120.828 121.223 -0.016 0.000 2.418 54 L HA 0.058 4.398 4.340 0.001 0.000 0.218 54 L C 1.038 177.901 176.870 -0.012 0.000 1.125 54 L CA 0.448 55.272 54.840 -0.026 0.000 0.835 54 L CB -0.163 41.868 42.059 -0.047 0.000 0.953 54 L HN 0.388 nan 8.230 nan 0.000 0.454 55 G N 1.168 109.967 108.800 -0.001 0.000 2.225 55 G HA2 -0.209 3.752 3.960 0.001 0.000 0.264 55 G HA3 -0.209 3.752 3.960 0.001 0.000 0.264 55 G C 0.032 174.935 174.900 0.005 0.000 1.060 55 G CA 0.271 45.373 45.100 0.003 0.000 0.833 55 G HN 0.275 nan 8.290 nan 0.000 0.498 56 V N -5.424 114.496 119.914 0.010 0.000 2.864 56 V HA 1.018 5.139 4.120 0.001 0.000 0.314 56 V C 0.780 176.889 176.094 0.024 0.000 1.073 56 V CA 0.244 62.553 62.300 0.014 0.000 0.956 56 V CB 1.343 33.173 31.823 0.012 0.000 1.023 56 V HN 0.862 nan 8.190 nan 0.000 0.435 57 K N 1.483 121.897 120.400 0.023 0.000 2.356 57 K HA 0.632 4.952 4.320 0.001 0.000 0.195 57 K C 0.756 177.376 176.600 0.033 0.000 1.037 57 K CA 0.760 57.062 56.287 0.026 0.000 1.014 57 K CB -0.104 32.407 32.500 0.019 0.000 0.815 57 K HN 1.573 nan 8.250 nan 0.000 0.507 58 G N -1.175 107.648 108.800 0.039 0.000 2.605 58 G HA2 0.465 4.425 3.960 0.001 0.000 0.296 58 G HA3 0.465 4.425 3.960 0.001 0.000 0.296 58 G C 0.153 175.096 174.900 0.072 0.000 1.304 58 G CA -0.499 44.629 45.100 0.047 0.000 0.941 58 G HN 0.141 nan 8.290 nan 0.000 0.475 59 R N 0.016 120.565 120.500 0.081 0.000 2.075 59 R HA -0.068 4.273 4.340 0.001 0.000 0.232 59 R C 2.825 179.200 176.300 0.125 0.000 1.126 59 R CA 1.637 57.814 56.100 0.130 0.000 0.963 59 R CB -0.217 30.136 30.300 0.087 0.000 0.858 59 R HN 0.490 nan 8.270 nan 0.000 0.435 60 S N 0.831 116.577 115.700 0.077 0.000 2.359 60 S HA -0.248 4.222 4.470 0.001 0.000 0.223 60 S C 1.847 176.479 174.600 0.053 0.000 1.039 60 S CA 1.557 59.793 58.200 0.061 0.000 1.042 60 S CB -0.242 62.982 63.200 0.039 0.000 0.915 60 S HN 0.250 nan 8.310 nan 0.000 0.439 61 Q N 0.950 120.776 119.800 0.043 0.000 2.167 61 Q HA 0.140 4.480 4.340 0.001 0.000 0.202 61 Q C 2.026 178.036 176.000 0.016 0.000 0.970 61 Q CA 1.314 57.132 55.803 0.025 0.000 0.855 61 Q CB -0.531 28.218 28.738 0.018 0.000 0.911 61 Q HN 0.508 nan 8.270 nan 0.000 0.438 62 A N -0.835 122.010 122.820 0.040 0.000 1.898 62 A HA -0.115 4.206 4.320 0.001 0.000 0.216 62 A C 2.207 179.748 177.584 -0.071 0.000 1.181 62 A CA 1.527 53.555 52.037 -0.015 0.000 0.620 62 A CB -0.765 18.271 19.000 0.060 0.000 0.819 62 A HN 0.251 nan 8.150 nan 0.000 0.442 63 V N -0.394 119.546 119.914 0.042 0.000 2.295 63 V HA -0.233 3.887 4.120 0.001 0.000 0.246 63 V C 2.589 178.680 176.094 -0.004 0.000 1.049 63 V CA 2.020 64.346 62.300 0.044 0.000 1.024 63 V CB -0.772 31.123 31.823 0.119 0.000 0.648 63 V HN 0.368 nan 8.190 nan 0.000 0.447 64 V N -0.175 119.742 119.914 0.005 0.000 2.295 64 V HA -0.212 3.909 4.120 0.001 0.000 0.246 64 V C 2.628 178.708 176.094 -0.024 0.000 1.049 64 V CA 1.931 64.229 62.300 -0.004 0.000 1.024 64 V CB -0.630 31.195 31.823 0.003 0.000 0.648 64 V HN 0.542 nan 8.190 nan 0.000 0.447 65 E N 0.132 120.310 120.200 -0.038 0.000 2.072 65 E HA -0.143 4.207 4.350 0.001 0.000 0.191 65 E C 2.201 178.758 176.600 -0.072 0.000 0.985 65 E CA 1.078 57.449 56.400 -0.049 0.000 0.801 65 E CB -0.498 29.172 29.700 -0.051 0.000 0.750 65 E HN 0.521 nan 8.360 nan 0.000 0.452 66 L N 0.391 121.546 121.223 -0.115 0.000 2.079 66 L HA -0.177 4.164 4.340 0.001 0.000 0.210 66 L C 2.578 179.400 176.870 -0.080 0.000 1.081 66 L CA 0.880 55.636 54.840 -0.139 0.000 0.752 66 L CB -0.478 41.427 42.059 -0.256 0.000 0.896 66 L HN 0.095 nan 8.230 nan 0.000 0.433 67 L N -0.813 120.378 121.223 -0.054 0.000 2.093 67 L HA -0.171 4.169 4.340 0.001 0.000 0.208 67 L C 2.825 179.680 176.870 -0.025 0.000 1.085 67 L CA 1.128 55.952 54.840 -0.028 0.000 0.755 67 L CB -0.377 41.675 42.059 -0.011 0.000 0.904 67 L HN 0.204 nan 8.230 nan 0.000 0.435 68 R N -0.443 120.040 120.500 -0.027 0.000 2.090 68 R HA -0.067 4.273 4.340 0.001 0.000 0.228 68 R C 2.146 178.432 176.300 -0.023 0.000 1.110 68 R CA 1.169 57.256 56.100 -0.021 0.000 0.973 68 R CB -0.162 30.126 30.300 -0.020 0.000 0.869 68 R HN 0.326 nan 8.270 nan 0.000 0.440 69 M N -0.687 118.893 119.600 -0.033 0.000 2.619 69 M HA 0.098 4.579 4.480 0.001 0.000 0.251 69 M C 0.959 177.242 176.300 -0.029 0.000 1.106 69 M CA 0.887 56.167 55.300 -0.033 0.000 1.086 69 M CB 0.613 33.186 32.600 -0.045 0.000 1.465 69 M HN 0.435 nan 8.290 nan 0.000 0.506 70 G N 0.509 109.292 108.800 -0.027 0.000 2.143 70 G HA2 -0.226 3.734 3.960 0.001 0.000 0.248 70 G HA3 -0.226 3.734 3.960 0.001 0.000 0.248 70 G C 0.496 175.380 174.900 -0.027 0.000 0.991 70 G CA 0.269 45.356 45.100 -0.021 0.000 0.689 70 G HN 0.541 nan 8.290 nan 0.000 0.522 71 E N -1.271 118.904 120.200 -0.042 0.000 2.479 71 E HA 0.346 4.697 4.350 0.001 0.000 0.193 71 E C 0.386 176.958 176.600 -0.047 0.000 1.049 71 E CA 0.266 56.636 56.400 -0.050 0.000 0.870 71 E CB 0.611 30.262 29.700 -0.081 0.000 0.944 71 E HN 0.503 nan 8.360 nan 0.000 0.492 72 L N -0.357 120.846 121.223 -0.034 0.000 2.556 72 L HA 0.205 4.545 4.340 0.001 0.000 0.257 72 L C 0.255 177.125 176.870 -0.001 0.000 0.955 72 L CA -0.178 54.655 54.840 -0.012 0.000 0.850 72 L CB 2.162 44.208 42.059 -0.022 0.000 1.398 72 L HN -0.319 nan 8.230 nan 0.000 0.412 73 E N 1.751 121.959 120.200 0.013 0.000 2.228 73 E HA 0.340 4.691 4.350 0.001 0.000 0.197 73 E C -0.494 176.114 176.600 0.015 0.000 0.909 73 E CA 0.249 56.655 56.400 0.011 0.000 0.911 73 E CB 0.606 30.312 29.700 0.009 0.000 0.887 73 E HN 0.547 nan 8.360 nan 0.000 0.481 74 L N 0.000 121.236 121.223 0.022 0.000 2.949 74 L HA 0.000 4.341 4.340 0.001 0.000 0.249 74 L CA 0.000 54.853 54.840 0.021 0.000 0.813 74 L CB 0.000 42.070 42.059 0.019 0.000 0.961 74 L HN 0.000 nan 8.230 nan 0.000 0.502