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 2uub_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSAKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.306 177.300 0.010 0.000 0.000 16 P CA 0.000 63.105 63.100 0.008 0.000 0.000 16 P CB 0.000 31.704 31.700 0.007 0.000 0.000 17 S N 1.245 116.951 115.700 0.010 0.000 3.527 17 S HA -0.139 4.331 4.470 -0.000 0.000 0.409 17 S C 0.601 175.207 174.600 0.010 0.000 0.900 17 S CA 0.554 58.761 58.200 0.011 0.000 1.320 17 S CB -0.569 62.640 63.200 0.015 0.000 0.915 17 S HN 0.314 nan 8.310 nan 0.000 0.575 18 R N 1.932 122.436 120.500 0.007 0.000 2.527 18 R HA 0.736 5.076 4.340 -0.000 0.000 0.236 18 R C 1.068 177.370 176.300 0.003 0.000 1.257 18 R CA 0.106 56.209 56.100 0.005 0.000 1.088 18 R CB -0.184 30.118 30.300 0.003 0.000 1.396 18 R HN 0.760 nan 8.270 nan 0.000 0.571 19 K N -1.989 118.411 120.400 0.000 0.000 7.254 19 K HA -0.133 4.187 4.320 -0.000 0.000 0.294 19 K C -1.732 174.866 176.600 -0.003 0.000 1.646 19 K CA 1.304 57.589 56.287 -0.004 0.000 0.925 19 K CB -1.660 30.835 32.500 -0.007 0.000 0.838 19 K HN 0.818 nan 8.250 nan 0.000 0.426 20 A N 0.562 123.377 122.820 -0.008 0.000 2.413 20 A HA 0.766 5.086 4.320 -0.000 0.000 0.307 20 A C -1.282 176.299 177.584 -0.005 0.000 1.087 20 A CA -0.317 51.716 52.037 -0.007 0.000 0.750 20 A CB 1.550 20.541 19.000 -0.015 0.000 1.296 20 A HN 0.366 nan 8.150 nan 0.000 0.423 21 K N 0.824 121.229 120.400 0.008 0.000 2.276 21 K HA 0.375 4.695 4.320 -0.000 0.000 0.283 21 K C 1.128 177.731 176.600 0.005 0.000 1.044 21 K CA -0.123 56.178 56.287 0.023 0.000 0.944 21 K CB 1.075 33.603 32.500 0.048 0.000 1.012 21 K HN 0.385 nan 8.250 nan 0.000 0.472 22 V N 3.589 123.492 119.914 -0.018 0.000 2.317 22 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 22 V C 2.267 178.306 176.094 -0.092 0.000 1.065 22 V CA 2.076 64.288 62.300 -0.146 0.000 1.049 22 V CB -0.458 31.175 31.823 -0.317 0.000 0.651 22 V HN 0.830 nan 8.190 nan 0.000 0.450 23 K N 0.342 120.815 120.400 0.122 0.000 2.032 23 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 23 K C 2.225 178.921 176.600 0.160 0.000 1.048 23 K CA 1.809 58.250 56.287 0.257 0.000 0.927 23 K CB -0.407 32.272 32.500 0.299 0.000 0.712 23 K HN 0.426 nan 8.250 nan 0.000 0.441 24 A N 0.517 123.393 122.820 0.092 0.000 1.940 24 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 24 A C 1.426 179.028 177.584 0.031 0.000 1.176 24 A CA 1.926 53.999 52.037 0.060 0.000 0.631 24 A CB -0.678 18.345 19.000 0.038 0.000 0.814 24 A HN 0.414 nan 8.150 nan 0.000 0.446 25 T N 0.436 114.985 114.554 -0.008 0.000 4.058 25 T HA 0.520 4.870 4.350 -0.000 0.000 0.252 25 T C -0.746 173.914 174.700 -0.067 0.000 1.264 25 T CA 0.335 62.410 62.100 -0.043 0.000 1.094 25 T CB -0.848 67.973 68.868 -0.078 0.000 1.316 25 T HN 0.234 nan 8.240 nan 0.000 0.872 26 L N -0.180 121.039 121.223 -0.006 0.000 2.992 26 L HA 0.571 4.911 4.340 -0.000 0.000 0.252 26 L C 0.172 177.111 176.870 0.115 0.000 0.983 26 L CA -0.421 54.422 54.840 0.005 0.000 1.005 26 L CB 0.727 42.744 42.059 -0.070 0.000 1.506 26 L HN 0.376 nan 8.230 nan 0.000 0.414 27 G N -0.212 108.676 108.800 0.147 0.000 2.945 27 G HA2 0.395 4.355 3.960 -0.000 0.000 0.156 27 G HA3 0.395 4.355 3.960 -0.000 0.000 0.156 27 G C -0.708 174.351 174.900 0.264 0.000 1.375 27 G CA -0.224 44.971 45.100 0.159 0.000 1.039 27 G HN 0.739 nan 8.290 nan 0.000 0.586 28 E N -0.326 119.973 120.200 0.166 0.000 2.316 28 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 28 E C -1.038 175.696 176.600 0.223 0.000 1.029 28 E CA -0.508 55.956 56.400 0.107 0.000 0.871 28 E CB 0.362 30.082 29.700 0.033 0.000 1.022 28 E HN 0.321 nan 8.360 nan 0.000 0.418 29 F N 1.354 121.324 119.950 0.033 0.000 2.645 29 F HA 0.364 4.891 4.527 -0.000 0.000 0.310 29 F C -1.054 174.762 175.800 0.027 0.000 1.102 29 F CA -1.458 56.564 58.000 0.036 0.000 0.952 29 F CB 1.125 40.165 39.000 0.067 0.000 1.326 29 F HN 0.180 nan 8.300 nan 0.000 0.456 30 D N 2.433 122.948 120.400 0.191 0.000 2.441 30 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 30 D C 0.786 177.179 176.300 0.155 0.000 1.156 30 D CA -0.057 53.987 54.000 0.073 0.000 0.896 30 D CB 0.945 41.775 40.800 0.050 0.000 1.028 30 D HN 0.755 nan 8.370 nan 0.000 0.509 31 L N 2.903 124.168 121.223 0.071 0.000 2.447 31 L HA -0.068 4.272 4.340 -0.000 0.000 0.225 31 L C 2.264 179.177 176.870 0.071 0.000 1.148 31 L CA 0.741 55.648 54.840 0.110 0.000 0.808 31 L CB -0.075 41.975 42.059 -0.015 0.000 0.928 31 L HN 0.278 nan 8.230 nan 0.000 0.448 32 R N -0.538 119.997 120.500 0.058 0.000 2.362 32 R HA 0.000 4.340 4.340 -0.000 0.000 0.227 32 R C 0.128 176.490 176.300 0.104 0.000 0.905 32 R CA -0.121 56.024 56.100 0.074 0.000 1.067 32 R CB 0.298 30.629 30.300 0.052 0.000 1.078 32 R HN 0.092 nan 8.270 nan 0.000 0.516 33 D N 0.440 120.872 120.400 0.053 0.000 2.422 33 D HA -0.073 4.567 4.640 -0.000 0.000 0.227 33 D C 0.220 176.487 176.300 -0.055 0.000 1.190 33 D CA -0.442 53.519 54.000 -0.064 0.000 0.905 33 D CB 0.286 41.050 40.800 -0.059 0.000 1.034 33 D HN 0.271 nan 8.370 nan 0.000 0.507 34 Y N 1.812 122.124 120.300 0.019 0.000 2.473 34 Y HA 0.283 4.833 4.550 -0.000 0.000 0.329 34 Y C 0.895 176.800 175.900 0.008 0.000 1.207 34 Y CA -0.205 57.900 58.100 0.009 0.000 1.266 34 Y CB -0.066 38.394 38.460 -0.000 0.000 1.091 34 Y HN 0.248 nan 8.280 nan 0.000 0.501 35 R N -0.129 120.269 120.500 -0.171 0.000 2.544 35 R HA 0.067 4.407 4.340 -0.000 0.000 0.303 35 R C 0.078 176.345 176.300 -0.056 0.000 0.939 35 R CA -0.101 55.936 56.100 -0.104 0.000 1.102 35 R CB 0.150 30.327 30.300 -0.205 0.000 1.440 35 R HN 0.333 nan 8.270 nan 0.000 0.532 36 N N 2.038 120.711 118.700 -0.045 0.000 3.103 36 N HA -0.000 4.740 4.740 -0.000 0.000 0.305 36 N C 0.985 176.492 175.510 -0.005 0.000 1.232 36 N CA -0.306 52.733 53.050 -0.018 0.000 1.190 36 N CB 0.459 38.950 38.487 0.006 0.000 1.461 36 N HN -0.067 nan 8.380 nan 0.000 0.538 37 V N 1.335 121.245 119.914 -0.008 0.000 2.370 37 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 37 V C 2.109 178.192 176.094 -0.018 0.000 1.068 37 V CA 1.600 63.897 62.300 -0.005 0.000 1.061 37 V CB -0.354 31.466 31.823 -0.005 0.000 0.656 37 V HN 0.594 nan 8.190 nan 0.000 0.455 38 E N -0.411 119.773 120.200 -0.028 0.000 2.077 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 38 E C 2.248 178.803 176.600 -0.074 0.000 0.989 38 E CA 1.282 57.655 56.400 -0.046 0.000 0.800 38 E CB -0.666 29.009 29.700 -0.042 0.000 0.746 38 E HN 0.485 nan 8.360 nan 0.000 0.452 39 V N 0.850 120.721 119.914 -0.071 0.000 2.346 39 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 39 V C 2.363 178.409 176.094 -0.079 0.000 1.037 39 V CA 0.912 63.133 62.300 -0.132 0.000 1.029 39 V CB -0.283 31.462 31.823 -0.130 0.000 0.663 39 V HN 0.154 nan 8.190 nan 0.000 0.454 40 L N 0.208 121.451 121.223 0.035 0.000 1.990 40 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 40 L C 2.628 179.561 176.870 0.106 0.000 1.072 40 L CA 2.397 57.327 54.840 0.149 0.000 0.755 40 L CB -0.996 41.116 42.059 0.088 0.000 0.889 40 L HN 0.332 nan 8.230 nan 0.000 0.432 41 K N 0.267 120.673 120.400 0.011 0.000 2.207 41 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 41 K C 2.251 178.812 176.600 -0.065 0.000 1.046 41 K CA 1.481 57.756 56.287 -0.021 0.000 0.929 41 K CB -0.064 32.412 32.500 -0.039 0.000 0.720 41 K HN 0.191 nan 8.250 nan 0.000 0.463 42 R N -0.212 120.191 120.500 -0.162 0.000 2.127 42 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 42 R C 1.997 178.061 176.300 -0.394 0.000 1.134 42 R CA 1.303 57.197 56.100 -0.344 0.000 0.975 42 R CB -0.547 29.398 30.300 -0.592 0.000 0.865 42 R HN 0.316 nan 8.270 nan 0.000 0.447 43 F N 0.235 120.137 119.950 -0.080 0.000 2.797 43 F HA 0.156 4.683 4.527 0.000 0.000 0.302 43 F C 0.958 176.736 175.800 -0.036 0.000 1.130 43 F CA -0.065 57.904 58.000 -0.052 0.000 1.387 43 F CB 0.076 39.050 39.000 -0.042 0.000 1.107 43 F HN -0.196 nan 8.300 nan 0.000 0.577 44 L N -0.197 121.078 121.223 0.086 0.000 2.379 44 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 44 L C 0.962 177.843 176.870 0.019 0.000 1.084 44 L CA -0.833 54.036 54.840 0.049 0.000 0.802 44 L CB 1.182 43.255 42.059 0.023 0.000 1.175 44 L HN 0.032 nan 8.230 nan 0.000 0.448 45 S N 0.729 116.441 115.700 0.021 0.000 2.596 45 S HA 0.113 4.583 4.470 -0.000 0.000 0.262 45 S C 0.832 175.434 174.600 0.003 0.000 1.218 45 S CA -0.470 57.736 58.200 0.010 0.000 0.998 45 S CB 0.555 63.765 63.200 0.017 0.000 1.060 45 S HN 0.615 nan 8.310 nan 0.000 0.552 46 E N 0.657 120.857 120.200 0.002 0.000 2.110 46 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 46 E C 0.881 177.485 176.600 0.006 0.000 0.988 46 E CA 1.337 57.737 56.400 0.000 0.000 0.804 46 E CB -0.925 28.775 29.700 0.000 0.000 0.745 46 E HN 0.637 nan 8.360 nan 0.000 0.458 47 T N -0.734 113.828 114.554 0.012 0.000 2.770 47 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 47 T C 1.249 175.962 174.700 0.021 0.000 0.981 47 T CA 0.005 62.117 62.100 0.019 0.000 0.955 47 T CB 1.079 69.961 68.868 0.023 0.000 1.060 47 T HN 0.252 nan 8.240 nan 0.000 0.531 48 G N 0.268 109.086 108.800 0.029 0.000 3.210 48 G HA2 0.076 4.036 3.960 -0.000 0.000 0.220 48 G HA3 0.076 4.036 3.960 -0.000 0.000 0.220 48 G C 0.310 175.221 174.900 0.018 0.000 1.200 48 G CA -0.088 45.025 45.100 0.022 0.000 0.834 48 G HN 0.422 nan 8.290 nan 0.000 0.524 49 K N 0.274 120.690 120.400 0.026 0.000 2.295 49 K HA 0.250 4.570 4.320 -0.000 0.000 0.270 49 K C 0.013 176.631 176.600 0.029 0.000 1.011 49 K CA -0.248 56.055 56.287 0.028 0.000 0.953 49 K CB 1.535 34.053 32.500 0.030 0.000 0.956 49 K HN 0.064 nan 8.250 nan 0.000 0.477 50 I N 4.254 124.840 120.570 0.028 0.000 2.452 50 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 50 I C 0.463 176.610 176.117 0.051 0.000 1.079 50 I CA -0.262 61.061 61.300 0.038 0.000 1.387 50 I CB 0.159 38.169 38.000 0.017 0.000 1.404 50 I HN 0.312 nan 8.210 nan 0.000 0.522 51 L N 8.409 129.681 121.223 0.082 0.000 2.483 51 L HA 0.150 4.490 4.340 -0.000 0.000 0.276 51 L C -2.008 174.906 176.870 0.073 0.000 1.213 51 L CA -1.408 53.481 54.840 0.082 0.000 0.843 51 L CB -0.196 41.931 42.059 0.113 0.000 1.107 51 L HN 0.332 nan 8.230 nan 0.000 0.487 52 P HA 0.152 nan 4.420 nan 0.000 0.274 52 P C 0.214 177.547 177.300 0.054 0.000 1.256 52 P CA -0.564 62.562 63.100 0.044 0.000 0.795 52 P CB 0.540 32.261 31.700 0.034 0.000 1.038 53 R N 0.986 121.510 120.500 0.040 0.000 2.091 53 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 53 R C 2.002 178.334 176.300 0.053 0.000 1.136 53 R CA 1.650 57.778 56.100 0.045 0.000 0.959 53 R CB -0.679 29.639 30.300 0.029 0.000 0.856 53 R HN 0.448 nan 8.270 nan 0.000 0.437 54 R N 0.123 120.648 120.500 0.041 0.000 2.154 54 R HA -0.130 4.210 4.340 -0.000 0.000 0.248 54 R C 2.322 178.648 176.300 0.044 0.000 1.155 54 R CA 1.458 57.580 56.100 0.037 0.000 0.979 54 R CB -0.179 30.138 30.300 0.028 0.000 0.869 54 R HN 0.143 nan 8.270 nan 0.000 0.452 55 R N -0.936 119.597 120.500 0.055 0.000 2.087 55 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 55 R C 2.317 178.672 176.300 0.092 0.000 1.137 55 R CA 1.615 57.750 56.100 0.057 0.000 1.022 55 R CB -0.847 29.482 30.300 0.049 0.000 0.920 55 R HN 0.430 nan 8.270 nan 0.000 0.451 56 T N -1.451 113.194 114.554 0.153 0.000 2.977 56 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 56 T C 1.513 176.364 174.700 0.251 0.000 1.105 56 T CA 1.240 63.517 62.100 0.295 0.000 1.116 56 T CB -0.351 68.745 68.868 0.380 0.000 0.878 56 T HN 0.483 nan 8.240 nan 0.000 0.509 57 G N 1.155 110.042 108.800 0.146 0.000 2.212 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 57 G C 0.106 175.081 174.900 0.124 0.000 1.002 57 G CA 0.692 45.861 45.100 0.116 0.000 0.729 57 G HN 0.660 nan 8.290 nan 0.000 0.517 58 L N 0.210 121.512 121.223 0.130 0.000 2.482 58 L HA 0.562 4.902 4.340 -0.000 0.000 0.242 58 L C 1.412 178.308 176.870 0.042 0.000 1.210 58 L CA 0.074 54.967 54.840 0.088 0.000 0.819 58 L CB 0.771 42.852 42.059 0.036 0.000 1.203 58 L HN 0.410 nan 8.230 nan 0.000 0.495 59 S N -0.676 115.034 115.700 0.016 0.000 2.608 59 S HA 0.470 4.940 4.470 -0.000 0.000 0.291 59 S C 0.758 175.354 174.600 -0.006 0.000 1.146 59 S CA -0.244 57.959 58.200 0.005 0.000 1.043 59 S CB 1.731 64.929 63.200 -0.004 0.000 1.037 59 S HN 0.697 nan 8.310 nan 0.000 0.520 60 A N 2.614 125.431 122.820 -0.004 0.000 1.929 60 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 60 A C 2.126 179.699 177.584 -0.017 0.000 1.211 60 A CA 2.377 54.408 52.037 -0.009 0.000 0.657 60 A CB -1.146 17.851 19.000 -0.005 0.000 0.827 60 A HN 0.969 nan 8.150 nan 0.000 0.462 61 K N -0.521 119.868 120.400 -0.019 0.000 2.057 61 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 61 K C 1.982 178.561 176.600 -0.034 0.000 1.050 61 K CA 1.547 57.820 56.287 -0.024 0.000 0.935 61 K CB -0.180 32.306 32.500 -0.023 0.000 0.715 61 K HN 0.681 nan 8.250 nan 0.000 0.439 62 E N 0.334 120.511 120.200 -0.040 0.000 2.031 62 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 62 E C 2.161 178.718 176.600 -0.073 0.000 0.994 62 E CA 1.362 57.727 56.400 -0.057 0.000 0.800 62 E CB -0.097 29.570 29.700 -0.054 0.000 0.752 62 E HN 0.276 nan 8.360 nan 0.000 0.447 63 Q N 1.396 121.157 119.800 -0.065 0.000 2.096 63 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 63 Q C 2.084 178.042 176.000 -0.070 0.000 0.993 63 Q CA 1.843 57.599 55.803 -0.080 0.000 0.862 63 Q CB -0.095 28.617 28.738 -0.042 0.000 0.915 63 Q HN 0.084 nan 8.270 nan 0.000 0.416 64 R N -0.516 119.956 120.500 -0.047 0.000 2.081 64 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 64 R C 2.203 178.479 176.300 -0.040 0.000 1.131 64 R CA 1.675 57.753 56.100 -0.036 0.000 0.960 64 R CB -0.266 30.019 30.300 -0.026 0.000 0.856 64 R HN 0.410 nan 8.270 nan 0.000 0.436 65 I N 0.440 120.983 120.570 -0.044 0.000 2.252 65 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 65 I C 2.304 178.394 176.117 -0.045 0.000 1.102 65 I CA 0.560 61.838 61.300 -0.036 0.000 1.385 65 I CB -0.290 37.690 38.000 -0.034 0.000 1.064 65 I HN 0.215 nan 8.210 nan 0.000 0.414 66 L N 1.630 122.801 121.223 -0.087 0.000 1.971 66 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 66 L C 2.674 179.489 176.870 -0.092 0.000 1.072 66 L CA 2.390 57.148 54.840 -0.136 0.000 0.758 66 L CB -0.766 41.121 42.059 -0.287 0.000 0.889 66 L HN 0.202 nan 8.230 nan 0.000 0.433 67 A N -0.879 121.893 122.820 -0.081 0.000 1.958 67 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 67 A C 2.357 179.918 177.584 -0.038 0.000 1.178 67 A CA 2.329 54.334 52.037 -0.053 0.000 0.642 67 A CB -0.705 18.272 19.000 -0.039 0.000 0.816 67 A HN 0.500 nan 8.150 nan 0.000 0.453 68 K N -0.457 119.924 120.400 -0.031 0.000 2.025 68 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 68 K C 2.314 178.903 176.600 -0.019 0.000 1.049 68 K CA 2.093 58.366 56.287 -0.024 0.000 0.933 68 K CB -0.598 31.890 32.500 -0.019 0.000 0.714 68 K HN 0.679 nan 8.250 nan 0.000 0.438 69 T N -0.715 113.840 114.554 0.003 0.000 2.643 69 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 69 T C 1.990 176.708 174.700 0.029 0.000 1.045 69 T CA 1.530 63.660 62.100 0.050 0.000 1.155 69 T CB -0.682 68.240 68.868 0.090 0.000 0.863 69 T HN 0.157 nan 8.240 nan 0.000 0.420 70 I N 1.657 122.224 120.570 -0.004 0.000 2.143 70 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 70 I C 2.866 178.936 176.117 -0.077 0.000 1.068 70 I CA 1.882 63.164 61.300 -0.030 0.000 1.326 70 I CB -0.367 37.608 38.000 -0.043 0.000 1.028 70 I HN 0.319 nan 8.210 nan 0.000 0.412 71 K N 0.136 120.492 120.400 -0.075 0.000 2.097 71 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 71 K C 2.232 178.779 176.600 -0.089 0.000 1.049 71 K CA 1.196 57.424 56.287 -0.098 0.000 0.933 71 K CB -0.157 32.316 32.500 -0.045 0.000 0.717 71 K HN 0.334 nan 8.250 nan 0.000 0.442 72 R N 0.490 120.951 120.500 -0.064 0.000 2.070 72 R HA -0.095 4.245 4.340 -0.000 0.000 0.233 72 R C 2.483 178.762 176.300 -0.035 0.000 1.137 72 R CA 1.296 57.345 56.100 -0.084 0.000 0.945 72 R CB -0.512 29.686 30.300 -0.171 0.000 0.845 72 R HN 0.180 nan 8.270 nan 0.000 0.430 73 A N 1.537 124.367 122.820 0.017 0.000 1.927 73 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 73 A C 2.150 179.704 177.584 -0.050 0.000 1.185 73 A CA 1.743 53.800 52.037 0.033 0.000 0.639 73 A CB -0.532 18.485 19.000 0.028 0.000 0.820 73 A HN 0.277 nan 8.150 nan 0.000 0.451 74 R N -0.641 119.750 120.500 -0.181 0.000 2.073 74 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 74 R C 2.046 178.278 176.300 -0.114 0.000 1.134 74 R CA 1.695 57.561 56.100 -0.390 0.000 0.952 74 R CB -0.521 29.163 30.300 -1.026 0.000 0.850 74 R HN 0.617 nan 8.270 nan 0.000 0.433 75 I N 0.926 121.497 120.570 0.002 0.000 2.361 75 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 75 I C 1.894 178.072 176.117 0.103 0.000 1.133 75 I CA 1.127 62.519 61.300 0.153 0.000 1.413 75 I CB -0.214 37.847 38.000 0.101 0.000 1.073 75 I HN 0.186 nan 8.210 nan 0.000 0.424 76 L N 0.619 121.878 121.223 0.060 0.000 2.599 76 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 76 L C 1.655 178.568 176.870 0.071 0.000 1.141 76 L CA 0.663 55.544 54.840 0.067 0.000 0.877 76 L CB -0.437 41.673 42.059 0.085 0.000 1.009 76 L HN 0.548 nan 8.230 nan 0.000 0.447 77 G N -0.113 108.735 108.800 0.080 0.000 2.179 77 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 77 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 77 G C 0.892 175.822 174.900 0.050 0.000 0.977 77 G CA 0.469 45.618 45.100 0.082 0.000 0.641 77 G HN 0.336 nan 8.290 nan 0.000 0.533 78 L N -0.765 120.479 121.223 0.035 0.000 2.156 78 L HA 0.334 4.674 4.340 -0.000 0.000 0.208 78 L C 1.436 178.307 176.870 0.002 0.000 1.095 78 L CA 0.853 55.707 54.840 0.023 0.000 0.770 78 L CB -0.161 41.918 42.059 0.034 0.000 0.914 78 L HN 0.252 nan 8.230 nan 0.000 0.439 79 L N -0.708 120.497 121.223 -0.029 0.000 2.333 79 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 79 L C -2.424 174.391 176.870 -0.092 0.000 1.014 79 L CA -1.941 52.864 54.840 -0.057 0.000 0.820 79 L CB 2.355 44.367 42.059 -0.079 0.000 1.352 79 L HN -0.261 nan 8.230 nan 0.000 0.421 80 P HA 0.181 nan 4.420 nan 0.000 0.277 80 P C -0.119 177.132 177.300 -0.081 0.000 1.240 80 P CA -0.210 62.887 63.100 -0.005 0.000 0.798 80 P CB 0.991 32.709 31.700 0.031 0.000 0.979 81 F N -0.220 119.739 119.950 0.014 0.000 2.387 81 F HA 0.140 4.667 4.527 -0.000 0.000 0.294 81 F C 1.618 177.426 175.800 0.012 0.000 1.093 81 F CA 1.051 59.059 58.000 0.013 0.000 1.420 81 F CB 0.280 39.286 39.000 0.010 0.000 1.086 81 F HN 0.297 nan 8.300 nan 0.000 0.531 82 T N -0.637 114.032 114.554 0.192 0.000 2.886 82 T HA 0.356 4.706 4.350 -0.000 0.000 0.330 82 T C -1.616 173.130 174.700 0.076 0.000 1.488 82 T CA -0.737 61.428 62.100 0.109 0.000 1.054 82 T CB 1.367 70.295 68.868 0.099 0.000 1.348 82 T HN -0.182 nan 8.240 nan 0.000 0.489 83 E N 1.908 122.138 120.200 0.050 0.000 2.369 83 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 83 E C -0.819 175.797 176.600 0.028 0.000 0.909 83 E CA -0.898 55.524 56.400 0.036 0.000 0.775 83 E CB 2.081 31.797 29.700 0.027 0.000 1.270 83 E HN 0.588 nan 8.360 nan 0.000 0.445 84 K N 0.836 121.250 120.400 0.022 0.000 2.218 84 K HA 0.266 4.586 4.320 -0.000 0.000 0.276 84 K C 0.005 176.613 176.600 0.013 0.000 1.022 84 K CA -0.768 55.529 56.287 0.017 0.000 0.946 84 K CB 0.671 33.179 32.500 0.014 0.000 1.000 84 K HN 0.137 nan 8.250 nan 0.000 0.468 85 L N 3.782 125.012 121.223 0.012 0.000 2.369 85 L HA 0.109 4.449 4.340 -0.000 0.000 0.279 85 L C -0.787 176.087 176.870 0.006 0.000 1.108 85 L CA -0.006 54.840 54.840 0.009 0.000 0.852 85 L CB 0.753 42.817 42.059 0.009 0.000 1.169 85 L HN 0.320 nan 8.230 nan 0.000 0.452 86 V N 6.551 126.468 119.914 0.005 0.000 2.716 86 V HA 0.657 4.777 4.120 -0.000 0.000 0.304 86 V C 0.660 176.756 176.094 0.002 0.000 1.053 86 V CA -0.366 61.935 62.300 0.003 0.000 0.984 86 V CB 1.239 33.063 31.823 0.002 0.000 1.021 86 V HN 1.008 nan 8.190 nan 0.000 0.467 87 R N 1.636 122.137 120.500 0.002 0.000 4.135 87 R HA -0.149 4.191 4.340 -0.000 0.000 0.262 87 R C -0.282 176.019 176.300 0.002 0.000 0.241 87 R CA 0.802 56.902 56.100 0.001 0.000 0.916 87 R CB -0.827 29.473 30.300 0.000 0.000 1.096 87 R HN 0.841 nan 8.270 nan 0.000 0.513 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543