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 3i8g_1_U DATA FIRST_RESID 17 DATA SEQUENCE SRKAKVKATL GEFDLRDYRN VEVLKRFLSE TGKILPRRRT GLSAKEQRIL DATA SEQUENCE AKTIKRARIL GLLPFTEKLV RK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.000 17 S C 0.000 174.598 174.600 -0.003 0.000 0.000 17 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 17 S CB 0.000 63.199 63.200 -0.001 0.000 0.000 18 R N 1.721 122.218 120.500 -0.004 0.000 2.960 18 R HA 0.892 5.232 4.340 -0.000 0.000 0.249 18 R C -1.456 174.840 176.300 -0.007 0.000 1.192 18 R CA -0.740 55.358 56.100 -0.005 0.000 1.035 18 R CB 0.492 30.789 30.300 -0.004 0.000 1.234 18 R HN 0.385 nan 8.270 nan 0.000 0.493 19 K N 0.582 120.977 120.400 -0.009 0.000 1.675 19 K HA 0.087 4.407 4.320 -0.000 0.000 1.044 19 K C -1.534 175.056 176.600 -0.017 0.000 0.710 19 K CA 0.871 57.151 56.287 -0.013 0.000 0.876 19 K CB -1.827 30.665 32.500 -0.013 0.000 3.452 19 K HN 1.006 nan 8.250 nan 0.000 0.120 20 A N 3.067 125.876 122.820 -0.018 0.000 2.140 20 A HA -0.099 4.221 4.320 -0.000 0.000 0.316 20 A C 0.849 178.416 177.584 -0.028 0.000 1.276 20 A CA 1.536 53.559 52.037 -0.023 0.000 1.496 20 A CB 0.024 19.006 19.000 -0.030 0.000 0.759 20 A HN 0.806 nan 8.150 nan 0.000 0.293 21 K N 0.546 120.932 120.400 -0.022 0.000 2.592 21 K HA 0.637 4.957 4.320 -0.000 0.000 0.241 21 K C 0.832 177.398 176.600 -0.057 0.000 1.108 21 K CA 0.715 56.987 56.287 -0.025 0.000 1.213 21 K CB -0.235 32.263 32.500 -0.004 0.000 1.607 21 K HN 1.708 nan 8.250 nan 0.000 0.509 22 V N -1.219 118.663 119.914 -0.053 0.000 3.312 22 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 22 V C -1.390 174.695 176.094 -0.016 0.000 1.716 22 V CA 0.154 62.379 62.300 -0.125 0.000 1.040 22 V CB 1.501 33.144 31.823 -0.300 0.000 1.214 22 V HN 0.684 nan 8.190 nan 0.000 0.479 23 K N 0.219 120.639 120.400 0.034 0.000 3.577 23 K HA -0.218 4.102 4.320 -0.000 0.000 0.300 23 K C 0.401 177.126 176.600 0.209 0.000 1.235 23 K CA 3.329 59.819 56.287 0.338 0.000 1.028 23 K CB -2.561 30.179 32.500 0.400 0.000 1.306 23 K HN 2.231 nan 8.250 nan 0.000 0.432 24 A N -0.709 122.169 122.820 0.096 0.000 2.508 24 A HA 0.329 4.649 4.320 -0.000 0.000 0.250 24 A C 1.256 178.862 177.584 0.038 0.000 1.208 24 A CA 0.327 52.400 52.037 0.060 0.000 0.960 24 A CB 0.490 19.511 19.000 0.035 0.000 1.099 24 A HN 0.299 nan 8.150 nan 0.000 0.542 25 T N 1.301 115.868 114.554 0.021 0.000 3.278 25 T HA 0.460 4.810 4.350 -0.000 0.000 0.251 25 T C -0.346 174.362 174.700 0.013 0.000 1.039 25 T CA 0.540 62.634 62.100 -0.010 0.000 0.935 25 T CB -0.979 67.848 68.868 -0.068 0.000 1.034 25 T HN 0.554 nan 8.240 nan 0.000 0.575 26 L N -3.443 117.821 121.223 0.069 0.000 3.075 26 L HA 0.753 5.093 4.340 -0.000 0.000 0.274 26 L C -0.094 176.869 176.870 0.155 0.000 1.006 26 L CA -1.535 53.368 54.840 0.105 0.000 0.972 26 L CB 0.030 42.159 42.059 0.117 0.000 1.515 26 L HN -0.040 nan 8.230 nan 0.000 0.402 27 G N -0.626 108.267 108.800 0.154 0.000 2.621 27 G HA2 0.520 4.480 3.960 -0.000 0.000 0.271 27 G HA3 0.520 4.480 3.960 -0.000 0.000 0.271 27 G C -0.360 174.657 174.900 0.195 0.000 1.236 27 G CA 0.071 45.251 45.100 0.133 0.000 0.958 27 G HN 1.098 nan 8.290 nan 0.000 0.512 28 E N -1.345 118.891 120.200 0.060 0.000 2.422 28 E HA 0.450 4.800 4.350 -0.000 0.000 0.260 28 E C -0.351 176.266 176.600 0.029 0.000 1.108 28 E CA -0.185 56.156 56.400 -0.099 0.000 0.943 28 E CB 0.430 30.056 29.700 -0.124 0.000 0.961 28 E HN 0.553 nan 8.360 nan 0.000 0.443 29 F N -1.921 118.046 119.950 0.028 0.000 2.817 29 F HA 0.373 4.900 4.527 0.000 0.000 0.317 29 F C -1.243 174.557 175.800 0.001 0.000 1.168 29 F CA -1.626 56.385 58.000 0.018 0.000 0.911 29 F CB 0.839 39.861 39.000 0.036 0.000 1.337 29 F HN 0.350 nan 8.300 nan 0.000 0.464 30 D N 2.508 123.079 120.400 0.286 0.000 2.494 30 D HA 0.203 4.843 4.640 -0.000 0.000 0.217 30 D C 0.878 177.326 176.300 0.246 0.000 1.153 30 D CA -0.447 53.650 54.000 0.161 0.000 0.954 30 D CB 0.407 41.256 40.800 0.081 0.000 1.034 30 D HN 0.763 nan 8.370 nan 0.000 0.518 31 L N 1.232 122.637 121.223 0.303 0.000 2.821 31 L HA 0.205 4.545 4.340 -0.000 0.000 0.254 31 L C 1.286 178.200 176.870 0.075 0.000 1.151 31 L CA 0.240 55.222 54.840 0.236 0.000 0.937 31 L CB -0.287 41.928 42.059 0.258 0.000 1.141 31 L HN 0.058 nan 8.230 nan 0.000 0.425 32 R N -0.313 120.233 120.500 0.076 0.000 2.476 32 R HA 0.171 4.511 4.340 -0.000 0.000 0.276 32 R C 0.139 176.503 176.300 0.107 0.000 0.941 32 R CA -0.206 55.937 56.100 0.072 0.000 1.088 32 R CB 0.316 30.650 30.300 0.058 0.000 1.216 32 R HN 0.340 nan 8.270 nan 0.000 0.533 33 D N 0.106 120.539 120.400 0.055 0.000 2.249 33 D HA -0.017 4.623 4.640 -0.000 0.000 0.246 33 D C 0.044 176.320 176.300 -0.039 0.000 1.114 33 D CA -0.385 53.588 54.000 -0.044 0.000 0.854 33 D CB 0.834 41.583 40.800 -0.084 0.000 1.132 33 D HN 0.330 nan 8.370 nan 0.000 0.461 34 Y N 2.061 122.351 120.300 -0.017 0.000 2.458 34 Y HA 0.379 4.929 4.550 -0.000 0.000 0.256 34 Y C 1.685 177.576 175.900 -0.014 0.000 1.159 34 Y CA -0.354 57.732 58.100 -0.023 0.000 1.261 34 Y CB 0.234 38.683 38.460 -0.018 0.000 1.119 34 Y HN 0.178 nan 8.280 nan 0.000 0.524 35 R N 1.031 121.284 120.500 -0.411 0.000 2.123 35 R HA 0.035 4.375 4.340 -0.000 0.000 0.209 35 R C 0.505 176.732 176.300 -0.122 0.000 1.078 35 R CA 0.592 56.543 56.100 -0.248 0.000 1.028 35 R CB -0.222 29.869 30.300 -0.350 0.000 0.939 35 R HN 0.335 nan 8.270 nan 0.000 0.463 36 N N 3.326 121.953 118.700 -0.123 0.000 3.127 36 N HA -0.068 4.672 4.740 -0.000 0.000 0.317 36 N C 1.181 176.657 175.510 -0.056 0.000 1.242 36 N CA 0.136 53.141 53.050 -0.074 0.000 1.203 36 N CB 0.377 38.825 38.487 -0.065 0.000 1.462 36 N HN -0.022 nan 8.380 nan 0.000 0.546 37 V N 0.994 120.885 119.914 -0.038 0.000 2.233 37 V HA -0.407 3.713 4.120 -0.000 0.000 0.256 37 V C 2.111 178.193 176.094 -0.021 0.000 1.069 37 V CA 2.400 64.689 62.300 -0.018 0.000 1.054 37 V CB -0.426 31.397 31.823 -0.001 0.000 0.664 37 V HN 0.570 nan 8.190 nan 0.000 0.453 38 E N -0.702 119.486 120.200 -0.021 0.000 2.149 38 E HA -0.292 4.058 4.350 -0.000 0.000 0.215 38 E C 2.177 178.756 176.600 -0.034 0.000 1.055 38 E CA 2.712 59.098 56.400 -0.022 0.000 0.870 38 E CB -0.540 29.147 29.700 -0.022 0.000 0.764 38 E HN 0.661 nan 8.360 nan 0.000 0.463 39 V N 1.215 121.091 119.914 -0.064 0.000 2.287 39 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 39 V C 2.467 178.519 176.094 -0.071 0.000 1.053 39 V CA 1.715 63.936 62.300 -0.131 0.000 1.027 39 V CB -0.469 31.226 31.823 -0.213 0.000 0.646 39 V HN 0.243 nan 8.190 nan 0.000 0.447 40 L N -0.471 120.719 121.223 -0.055 0.000 2.023 40 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 40 L C 2.681 179.635 176.870 0.141 0.000 1.073 40 L CA 1.397 56.240 54.840 0.005 0.000 0.745 40 L CB -0.750 41.279 42.059 -0.051 0.000 0.900 40 L HN 0.219 nan 8.230 nan 0.000 0.435 41 K N 1.076 121.512 120.400 0.061 0.000 2.189 41 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 41 K C 2.054 178.688 176.600 0.055 0.000 1.046 41 K CA 1.580 57.897 56.287 0.050 0.000 0.928 41 K CB -0.219 32.291 32.500 0.017 0.000 0.720 41 K HN 0.032 nan 8.250 nan 0.000 0.458 42 R N -0.609 119.919 120.500 0.046 0.000 2.377 42 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 42 R C 0.910 177.073 176.300 -0.230 0.000 1.075 42 R CA 0.719 56.758 56.100 -0.102 0.000 1.035 42 R CB -0.262 29.915 30.300 -0.205 0.000 0.857 42 R HN 0.109 nan 8.270 nan 0.000 0.475 43 F N -1.185 118.725 119.950 -0.068 0.000 2.653 43 F HA 0.287 4.814 4.527 -0.000 0.000 0.304 43 F C -0.485 175.293 175.800 -0.037 0.000 1.092 43 F CA -0.483 57.489 58.000 -0.047 0.000 1.279 43 F CB 0.463 39.434 39.000 -0.048 0.000 1.044 43 F HN -0.195 nan 8.300 nan 0.000 0.564 44 L N -0.168 121.109 121.223 0.091 0.000 2.322 44 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 44 L C 0.745 177.622 176.870 0.012 0.000 1.014 44 L CA -0.844 54.023 54.840 0.045 0.000 0.815 44 L CB 1.259 43.337 42.059 0.032 0.000 1.247 44 L HN 0.025 nan 8.230 nan 0.000 0.421 45 S N 1.107 116.812 115.700 0.008 0.000 2.598 45 S HA 0.086 4.556 4.470 -0.000 0.000 0.256 45 S C 0.737 175.337 174.600 -0.000 0.000 1.350 45 S CA -0.357 57.843 58.200 -0.002 0.000 0.984 45 S CB 0.402 63.603 63.200 0.001 0.000 0.930 45 S HN 0.609 nan 8.310 nan 0.000 0.577 46 E N 0.695 120.893 120.200 -0.003 0.000 2.461 46 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 46 E C 0.632 177.237 176.600 0.007 0.000 1.129 46 E CA 0.524 56.924 56.400 0.001 0.000 0.902 46 E CB -0.715 28.984 29.700 -0.002 0.000 0.963 46 E HN 0.821 nan 8.360 nan 0.000 0.503 47 T N -4.314 110.246 114.554 0.010 0.000 3.275 47 T HA 0.387 4.737 4.350 -0.000 0.000 0.298 47 T C 1.303 176.015 174.700 0.020 0.000 0.988 47 T CA 0.097 62.207 62.100 0.016 0.000 0.936 47 T CB 0.999 69.875 68.868 0.014 0.000 1.159 47 T HN 0.147 nan 8.240 nan 0.000 0.519 48 G N 2.537 111.347 108.800 0.017 0.000 2.458 48 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.237 48 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.237 48 G C 0.247 175.144 174.900 -0.005 0.000 1.113 48 G CA 0.170 45.279 45.100 0.014 0.000 0.655 48 G HN 0.658 nan 8.290 nan 0.000 0.513 49 K N 0.895 121.293 120.400 -0.003 0.000 2.580 49 K HA 0.171 4.491 4.320 -0.000 0.000 0.278 49 K C 0.784 177.381 176.600 -0.005 0.000 0.960 49 K CA 0.186 56.466 56.287 -0.011 0.000 0.988 49 K CB 0.462 32.962 32.500 0.000 0.000 0.887 49 K HN 0.212 nan 8.250 nan 0.000 0.509 50 I N 3.004 123.567 120.570 -0.011 0.000 2.575 50 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 50 I C 0.659 176.796 176.117 0.033 0.000 1.085 50 I CA -0.082 61.225 61.300 0.011 0.000 1.403 50 I CB 0.241 38.237 38.000 -0.006 0.000 1.409 50 I HN 0.440 nan 8.210 nan 0.000 0.557 51 L N 8.019 129.284 121.223 0.069 0.000 2.397 51 L HA 0.239 4.579 4.340 -0.000 0.000 0.271 51 L C -1.799 175.110 176.870 0.066 0.000 1.148 51 L CA -1.438 53.440 54.840 0.063 0.000 0.825 51 L CB 0.410 42.514 42.059 0.075 0.000 1.117 51 L HN 0.411 nan 8.230 nan 0.000 0.456 52 P HA 0.131 nan 4.420 nan 0.000 0.274 52 P C -0.078 177.253 177.300 0.052 0.000 1.246 52 P CA -0.455 62.669 63.100 0.039 0.000 0.795 52 P CB 0.788 32.503 31.700 0.024 0.000 1.006 53 R N 0.390 120.920 120.500 0.049 0.000 2.152 53 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 53 R C 2.380 178.706 176.300 0.044 0.000 1.117 53 R CA 1.001 57.135 56.100 0.057 0.000 0.981 53 R CB -0.348 29.979 30.300 0.045 0.000 0.870 53 R HN 0.492 nan 8.270 nan 0.000 0.451 54 R N 0.497 121.015 120.500 0.030 0.000 2.261 54 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 54 R C 1.355 177.666 176.300 0.017 0.000 1.141 54 R CA 1.265 57.377 56.100 0.020 0.000 1.001 54 R CB 0.168 30.477 30.300 0.014 0.000 0.866 54 R HN 0.112 nan 8.270 nan 0.000 0.468 55 R N -1.926 118.588 120.500 0.023 0.000 2.306 55 R HA 0.034 4.374 4.340 -0.000 0.000 0.183 55 R C 2.228 178.539 176.300 0.018 0.000 0.937 55 R CA 1.272 57.376 56.100 0.007 0.000 1.118 55 R CB -0.886 29.410 30.300 -0.007 0.000 1.224 55 R HN 0.309 nan 8.270 nan 0.000 0.597 56 T N -0.691 113.906 114.554 0.071 0.000 2.751 56 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 56 T C 1.621 176.412 174.700 0.152 0.000 1.045 56 T CA 1.870 64.070 62.100 0.168 0.000 1.142 56 T CB -0.652 68.373 68.868 0.261 0.000 0.851 56 T HN 0.533 nan 8.240 nan 0.000 0.474 57 G N 0.957 109.812 108.800 0.093 0.000 2.200 57 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.267 57 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.267 57 G C -0.055 174.902 174.900 0.096 0.000 0.993 57 G CA 0.663 45.808 45.100 0.075 0.000 0.701 57 G HN 1.033 nan 8.290 nan 0.000 0.524 58 L N -1.679 119.620 121.223 0.127 0.000 2.332 58 L HA 0.936 5.276 4.340 -0.000 0.000 0.269 58 L C 0.891 177.801 176.870 0.067 0.000 1.016 58 L CA -0.867 54.039 54.840 0.110 0.000 0.809 58 L CB 0.504 42.662 42.059 0.165 0.000 1.280 58 L HN 0.187 nan 8.230 nan 0.000 0.447 59 S N -0.202 115.522 115.700 0.040 0.000 2.589 59 S HA 0.293 4.763 4.470 -0.000 0.000 0.256 59 S C 1.385 176.001 174.600 0.025 0.000 1.383 59 S CA 0.363 58.578 58.200 0.024 0.000 0.983 59 S CB 0.361 63.566 63.200 0.009 0.000 0.908 59 S HN 1.012 nan 8.310 nan 0.000 0.572 60 A N 2.003 124.833 122.820 0.016 0.000 1.854 60 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 60 A C 2.094 179.683 177.584 0.009 0.000 1.192 60 A CA 1.664 53.709 52.037 0.014 0.000 0.611 60 A CB -0.902 18.104 19.000 0.010 0.000 0.832 60 A HN 0.937 nan 8.150 nan 0.000 0.442 61 K N -0.082 120.320 120.400 0.004 0.000 2.160 61 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 61 K C 1.785 178.384 176.600 -0.002 0.000 1.047 61 K CA 1.936 58.222 56.287 -0.001 0.000 0.930 61 K CB -0.140 32.358 32.500 -0.004 0.000 0.720 61 K HN 0.661 nan 8.250 nan 0.000 0.450 62 E N -0.221 119.980 120.200 0.002 0.000 2.051 62 E HA -0.185 4.165 4.350 -0.000 0.000 0.189 62 E C 2.041 178.642 176.600 0.001 0.000 0.979 62 E CA 0.790 57.191 56.400 0.002 0.000 0.803 62 E CB -0.011 29.697 29.700 0.013 0.000 0.761 62 E HN 0.224 nan 8.360 nan 0.000 0.451 63 Q N 1.365 121.175 119.800 0.016 0.000 2.248 63 Q HA -0.169 4.171 4.340 -0.000 0.000 0.208 63 Q C 1.792 177.789 176.000 -0.005 0.000 0.984 63 Q CA 1.539 57.352 55.803 0.017 0.000 0.875 63 Q CB 0.065 28.822 28.738 0.032 0.000 0.910 63 Q HN 0.103 nan 8.270 nan 0.000 0.433 64 R N -0.363 120.133 120.500 -0.006 0.000 2.056 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.227 64 R C 2.324 178.612 176.300 -0.020 0.000 1.149 64 R CA 1.485 57.578 56.100 -0.012 0.000 0.937 64 R CB -0.808 29.487 30.300 -0.008 0.000 0.835 64 R HN 0.468 nan 8.270 nan 0.000 0.430 65 I N 0.365 120.924 120.570 -0.017 0.000 2.399 65 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 65 I C 2.153 178.251 176.117 -0.031 0.000 1.146 65 I CA 1.293 62.582 61.300 -0.017 0.000 1.412 65 I CB -0.708 37.287 38.000 -0.009 0.000 1.076 65 I HN 0.060 nan 8.210 nan 0.000 0.432 66 L N 1.467 122.659 121.223 -0.053 0.000 1.973 66 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 66 L C 2.712 179.529 176.870 -0.088 0.000 1.073 66 L CA 2.155 56.931 54.840 -0.106 0.000 0.746 66 L CB -1.196 40.761 42.059 -0.170 0.000 0.891 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 A N -0.122 122.659 122.820 -0.065 0.000 1.894 67 A HA -0.365 3.955 4.320 -0.000 0.000 0.220 67 A C 2.270 179.819 177.584 -0.057 0.000 1.237 67 A CA 2.711 54.715 52.037 -0.056 0.000 0.660 67 A CB -0.864 18.112 19.000 -0.039 0.000 0.835 67 A HN 0.578 nan 8.150 nan 0.000 0.461 68 K N -1.128 119.244 120.400 -0.046 0.000 1.980 68 K HA -0.203 4.117 4.320 -0.000 0.000 0.223 68 K C 2.239 178.811 176.600 -0.046 0.000 1.052 68 K CA 2.349 58.609 56.287 -0.045 0.000 0.974 68 K CB -1.035 31.443 32.500 -0.036 0.000 0.734 68 K HN 0.721 nan 8.250 nan 0.000 0.447 69 T N 1.530 116.070 114.554 -0.024 0.000 2.620 69 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 69 T C 2.033 176.740 174.700 0.012 0.000 1.044 69 T CA 1.963 64.077 62.100 0.023 0.000 1.161 69 T CB -0.840 68.061 68.868 0.055 0.000 0.862 69 T HN 0.165 nan 8.240 nan 0.000 0.438 70 I N 1.563 122.112 120.570 -0.037 0.000 2.091 70 I HA -0.266 3.904 4.170 -0.000 0.000 0.239 70 I C 2.832 178.912 176.117 -0.062 0.000 1.061 70 I CA 1.874 63.145 61.300 -0.049 0.000 1.317 70 I CB -0.499 37.455 38.000 -0.076 0.000 1.031 70 I HN 0.269 nan 8.210 nan 0.000 0.401 71 K N 0.567 120.913 120.400 -0.091 0.000 2.052 71 K HA -0.258 4.062 4.320 -0.000 0.000 0.215 71 K C 2.237 178.799 176.600 -0.063 0.000 1.053 71 K CA 1.821 58.037 56.287 -0.118 0.000 0.934 71 K CB -0.332 32.110 32.500 -0.096 0.000 0.717 71 K HN 0.292 nan 8.250 nan 0.000 0.450 72 R N 0.285 120.752 120.500 -0.055 0.000 2.122 72 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 72 R C 2.500 178.807 176.300 0.012 0.000 1.129 72 R CA 1.638 57.697 56.100 -0.068 0.000 0.925 72 R CB -0.732 29.448 30.300 -0.200 0.000 0.850 72 R HN 0.291 nan 8.270 nan 0.000 0.431 73 A N 1.513 124.372 122.820 0.065 0.000 1.971 73 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 73 A C 2.141 179.782 177.584 0.094 0.000 1.182 73 A CA 1.970 54.076 52.037 0.116 0.000 0.649 73 A CB -0.577 18.484 19.000 0.103 0.000 0.818 73 A HN 0.351 nan 8.150 nan 0.000 0.458 74 R N -0.755 119.778 120.500 0.055 0.000 2.075 74 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 74 R C 2.054 178.554 176.300 0.333 0.000 1.126 74 R CA 1.425 57.594 56.100 0.116 0.000 0.963 74 R CB -0.495 29.660 30.300 -0.242 0.000 0.858 74 R HN 0.547 nan 8.270 nan 0.000 0.435 75 I N 1.094 121.809 120.570 0.242 0.000 2.179 75 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 75 I C 1.421 177.617 176.117 0.131 0.000 1.088 75 I CA 1.241 62.670 61.300 0.216 0.000 1.357 75 I CB -0.128 37.941 38.000 0.114 0.000 1.051 75 I HN 0.089 nan 8.210 nan 0.000 0.409 76 L N 1.234 122.520 121.223 0.104 0.000 2.786 76 L HA 0.059 4.399 4.340 -0.000 0.000 0.250 76 L C 1.430 178.355 176.870 0.092 0.000 1.151 76 L CA 0.735 55.630 54.840 0.091 0.000 0.910 76 L CB -1.245 40.884 42.059 0.117 0.000 1.082 76 L HN 0.400 nan 8.230 nan 0.000 0.433 77 G N -0.321 108.546 108.800 0.112 0.000 2.321 77 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.287 77 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.287 77 G C 0.807 175.759 174.900 0.087 0.000 1.018 77 G CA 0.655 45.815 45.100 0.099 0.000 0.855 77 G HN 0.460 nan 8.290 nan 0.000 0.507 78 L N -1.606 119.674 121.223 0.096 0.000 2.590 78 L HA 0.437 4.777 4.340 -0.000 0.000 0.227 78 L C 0.988 177.898 176.870 0.066 0.000 1.099 78 L CA 0.328 55.211 54.840 0.073 0.000 0.872 78 L CB 0.179 42.284 42.059 0.077 0.000 1.088 78 L HN 0.212 nan 8.230 nan 0.000 0.479 79 L N -0.241 121.032 121.223 0.083 0.000 2.436 79 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 79 L C -2.439 174.492 176.870 0.101 0.000 0.974 79 L CA -1.884 52.994 54.840 0.064 0.000 0.826 79 L CB 2.156 44.232 42.059 0.028 0.000 1.291 79 L HN -0.273 nan 8.230 nan 0.000 0.406 80 P HA -0.011 nan 4.420 nan 0.000 0.269 80 P C -0.083 177.314 177.300 0.161 0.000 1.205 80 P CA 0.226 63.404 63.100 0.129 0.000 0.780 80 P CB 0.580 32.328 31.700 0.078 0.000 0.858 81 F N -0.404 119.553 119.950 0.011 0.000 2.559 81 F HA 0.124 4.651 4.527 0.000 0.000 0.286 81 F C 0.730 176.536 175.800 0.010 0.000 1.108 81 F CA 0.916 58.922 58.000 0.010 0.000 1.436 81 F CB 0.483 39.488 39.000 0.007 0.000 1.130 81 F HN 0.146 nan 8.300 nan 0.000 0.584 82 T N 0.686 115.350 114.554 0.183 0.000 4.293 82 T HA 0.046 4.396 4.350 -0.000 0.000 0.201 82 T C -0.788 173.956 174.700 0.074 0.000 0.848 82 T CA -0.698 61.463 62.100 0.101 0.000 1.494 82 T CB -0.251 68.680 68.868 0.106 0.000 0.788 82 T HN 0.185 nan 8.240 nan 0.000 0.598 83 E N 1.442 121.680 120.200 0.062 0.000 2.565 83 E HA 0.085 4.435 4.350 -0.000 0.000 0.268 83 E C -0.067 176.553 176.600 0.033 0.000 1.000 83 E CA -0.242 56.185 56.400 0.044 0.000 0.964 83 E CB 0.784 30.505 29.700 0.035 0.000 0.955 83 E HN 0.040 nan 8.360 nan 0.000 0.459 84 K N 1.545 121.960 120.400 0.027 0.000 2.276 84 K HA 0.114 4.434 4.320 -0.000 0.000 0.259 84 K C 0.147 176.757 176.600 0.016 0.000 1.001 84 K CA -0.391 55.908 56.287 0.020 0.000 0.927 84 K CB 0.280 32.790 32.500 0.016 0.000 0.969 84 K HN 0.480 nan 8.250 nan 0.000 0.490 85 L N -0.517 120.713 121.223 0.013 0.000 2.326 85 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 85 L C -0.165 176.710 176.870 0.007 0.000 1.092 85 L CA -0.507 54.339 54.840 0.009 0.000 0.810 85 L CB 0.814 42.878 42.059 0.008 0.000 1.153 85 L HN 0.115 nan 8.230 nan 0.000 0.439 86 V N 3.164 123.081 119.914 0.005 0.000 2.612 86 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 86 V C 0.893 176.989 176.094 0.003 0.000 1.046 86 V CA -0.660 61.642 62.300 0.004 0.000 0.946 86 V CB 1.104 32.929 31.823 0.003 0.000 1.003 86 V HN 0.980 nan 8.190 nan 0.000 0.459 87 R N 1.791 122.292 120.500 0.002 0.000 3.630 87 R HA -0.249 4.091 4.340 -0.000 0.000 0.547 87 R C 0.114 176.415 176.300 0.001 0.000 0.241 87 R CA 2.179 58.279 56.100 0.001 0.000 1.698 87 R CB -0.759 29.541 30.300 0.000 0.000 0.916 87 R HN 0.906 nan 8.270 nan 0.000 0.601 88 K N 0.000 120.400 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.501 32.500 0.001 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543