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 3d5a_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.591 176.600 -0.014 0.000 0.000 19 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 19 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 20 A N 1.786 124.597 122.820 -0.016 0.000 2.599 20 A HA 0.468 4.788 4.320 -0.000 0.000 0.300 20 A C -1.554 176.014 177.584 -0.026 0.000 1.151 20 A CA -0.733 51.287 52.037 -0.027 0.000 0.883 20 A CB 0.615 19.593 19.000 -0.037 0.000 1.480 20 A HN -0.023 nan 8.150 nan 0.000 0.401 21 K N 2.506 122.894 120.400 -0.020 0.000 2.263 21 K HA 0.305 4.625 4.320 -0.000 0.000 0.282 21 K C 1.374 177.958 176.600 -0.027 0.000 1.089 21 K CA -0.281 56.002 56.287 -0.007 0.000 0.907 21 K CB 1.358 33.865 32.500 0.011 0.000 1.148 21 K HN 0.436 nan 8.250 nan 0.000 0.470 22 V N 2.917 122.800 119.914 -0.052 0.000 2.332 22 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 22 V C 2.342 178.404 176.094 -0.054 0.000 1.055 22 V CA 1.932 64.141 62.300 -0.152 0.000 1.038 22 V CB -0.448 31.192 31.823 -0.306 0.000 0.651 22 V HN 0.679 nan 8.190 nan 0.000 0.450 23 K N 1.327 121.779 120.400 0.086 0.000 2.127 23 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 23 K C 1.893 178.571 176.600 0.131 0.000 1.047 23 K CA 2.066 58.462 56.287 0.182 0.000 0.927 23 K CB -0.583 32.013 32.500 0.160 0.000 0.716 23 K HN 0.463 nan 8.250 nan 0.000 0.450 24 A N -0.898 121.956 122.820 0.057 0.000 1.975 24 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 24 A C 2.017 179.610 177.584 0.015 0.000 1.170 24 A CA 1.458 53.518 52.037 0.039 0.000 0.656 24 A CB -0.573 18.439 19.000 0.020 0.000 0.821 24 A HN 0.401 nan 8.150 nan 0.000 0.449 25 T N 0.295 114.832 114.554 -0.028 0.000 3.098 25 T HA 0.203 4.553 4.350 -0.000 0.000 0.266 25 T C 0.312 174.974 174.700 -0.063 0.000 1.145 25 T CA 0.653 62.717 62.100 -0.060 0.000 1.092 25 T CB -0.435 68.366 68.868 -0.112 0.000 0.908 25 T HN 0.251 nan 8.240 nan 0.000 0.526 26 L N 0.230 121.437 121.223 -0.026 0.000 2.386 26 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 26 L C 1.005 177.984 176.870 0.181 0.000 0.993 26 L CA -1.169 53.670 54.840 -0.002 0.000 0.819 26 L CB 1.895 43.814 42.059 -0.234 0.000 1.294 26 L HN 0.071 nan 8.230 nan 0.000 0.414 27 G N 0.500 109.409 108.800 0.182 0.000 2.735 27 G HA2 0.076 4.036 3.960 -0.000 0.000 0.192 27 G HA3 0.076 4.036 3.960 -0.000 0.000 0.192 27 G C -0.250 174.812 174.900 0.270 0.000 1.547 27 G CA -0.356 44.854 45.100 0.184 0.000 1.080 27 G HN 0.664 nan 8.290 nan 0.000 0.569 28 E N 0.417 120.703 120.200 0.144 0.000 1.985 28 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 28 E C -1.003 175.676 176.600 0.130 0.000 1.219 28 E CA -0.388 56.052 56.400 0.067 0.000 0.942 28 E CB -0.431 29.282 29.700 0.022 0.000 1.045 28 E HN 0.272 nan 8.360 nan 0.000 0.413 29 F N 1.820 121.782 119.950 0.020 0.000 2.551 29 F HA 0.377 4.904 4.527 0.000 0.000 0.316 29 F C -0.521 175.283 175.800 0.006 0.000 1.089 29 F CA -1.665 56.347 58.000 0.020 0.000 0.915 29 F CB 1.124 40.153 39.000 0.049 0.000 1.186 29 F HN 0.042 nan 8.300 nan 0.000 0.456 30 D N 4.738 125.185 120.400 0.079 0.000 2.416 30 D HA 0.084 4.724 4.640 -0.000 0.000 0.240 30 D C 1.027 177.373 176.300 0.076 0.000 1.250 30 D CA -0.236 53.754 54.000 -0.017 0.000 0.967 30 D CB 0.523 41.312 40.800 -0.019 0.000 1.059 30 D HN 0.778 nan 8.370 nan 0.000 0.512 31 L N 1.448 122.670 121.223 -0.002 0.000 2.622 31 L HA 0.212 4.552 4.340 -0.000 0.000 0.233 31 L C 1.626 178.501 176.870 0.008 0.000 1.156 31 L CA 0.360 55.269 54.840 0.115 0.000 0.866 31 L CB 0.037 42.142 42.059 0.077 0.000 0.980 31 L HN 0.127 nan 8.230 nan 0.000 0.448 32 R N -0.085 120.400 120.500 -0.025 0.000 2.334 32 R HA 0.092 4.432 4.340 -0.000 0.000 0.216 32 R C -0.073 176.201 176.300 -0.045 0.000 0.905 32 R CA -0.203 55.879 56.100 -0.030 0.000 1.064 32 R CB 0.225 30.500 30.300 -0.042 0.000 1.046 32 R HN 0.408 nan 8.270 nan 0.000 0.508 33 D N -1.043 119.316 120.400 -0.068 0.000 2.294 33 D HA -0.005 4.635 4.640 -0.000 0.000 0.250 33 D C 0.135 176.366 176.300 -0.115 0.000 1.058 33 D CA -0.424 53.455 54.000 -0.203 0.000 0.950 33 D CB 0.817 41.510 40.800 -0.179 0.000 1.158 33 D HN 0.125 nan 8.370 nan 0.000 0.453 34 Y N -0.241 120.069 120.300 0.016 0.000 2.500 34 Y HA 0.465 5.015 4.550 -0.000 0.000 0.246 34 Y C 1.470 177.378 175.900 0.015 0.000 1.146 34 Y CA -0.309 57.797 58.100 0.009 0.000 1.230 34 Y CB 0.058 38.520 38.460 0.002 0.000 1.214 34 Y HN 0.213 nan 8.280 nan 0.000 0.526 35 R N 1.264 121.804 120.500 0.067 0.000 2.397 35 R HA 0.117 4.457 4.340 -0.000 0.000 0.241 35 R C 0.181 176.509 176.300 0.046 0.000 0.914 35 R CA 0.178 56.342 56.100 0.107 0.000 1.071 35 R CB 0.087 30.440 30.300 0.089 0.000 1.116 35 R HN 0.320 nan 8.270 nan 0.000 0.524 36 N N 1.643 120.358 118.700 0.024 0.000 3.210 36 N HA -0.054 4.686 4.740 -0.000 0.000 0.314 36 N C 1.236 176.771 175.510 0.042 0.000 1.291 36 N CA 0.155 53.224 53.050 0.032 0.000 1.202 36 N CB 0.294 38.807 38.487 0.043 0.000 1.475 36 N HN 0.008 nan 8.380 nan 0.000 0.554 37 V N -2.069 117.872 119.914 0.044 0.000 2.453 37 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 37 V C 2.104 178.215 176.094 0.028 0.000 1.068 37 V CA 1.721 64.046 62.300 0.043 0.000 1.070 37 V CB -0.710 31.137 31.823 0.039 0.000 0.664 37 V HN 0.259 nan 8.190 nan 0.000 0.461 38 E N 0.854 121.061 120.200 0.012 0.000 2.017 38 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 38 E C 2.107 178.686 176.600 -0.035 0.000 0.997 38 E CA 2.074 58.466 56.400 -0.014 0.000 0.804 38 E CB -0.642 29.046 29.700 -0.020 0.000 0.757 38 E HN 0.505 nan 8.360 nan 0.000 0.448 39 V N 0.907 120.799 119.914 -0.037 0.000 2.255 39 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 39 V C 2.444 178.604 176.094 0.110 0.000 1.051 39 V CA 1.972 64.224 62.300 -0.080 0.000 1.018 39 V CB -0.685 31.057 31.823 -0.136 0.000 0.641 39 V HN 0.295 nan 8.190 nan 0.000 0.445 40 L N -0.314 121.019 121.223 0.184 0.000 2.127 40 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 40 L C 2.552 179.574 176.870 0.253 0.000 1.089 40 L CA 1.821 56.846 54.840 0.308 0.000 0.757 40 L CB -0.756 41.375 42.059 0.121 0.000 0.899 40 L HN 0.309 nan 8.230 nan 0.000 0.434 41 K N 0.643 121.093 120.400 0.083 0.000 2.103 41 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 41 K C 2.143 178.720 176.600 -0.039 0.000 1.048 41 K CA 1.280 57.579 56.287 0.020 0.000 0.930 41 K CB 0.051 32.545 32.500 -0.011 0.000 0.716 41 K HN 0.078 nan 8.250 nan 0.000 0.444 42 R N -0.884 119.519 120.500 -0.162 0.000 2.357 42 R HA -0.025 4.315 4.340 -0.000 0.000 0.202 42 R C 1.159 177.215 176.300 -0.408 0.000 1.047 42 R CA 0.851 56.752 56.100 -0.331 0.000 1.034 42 R CB 0.019 30.016 30.300 -0.505 0.000 0.875 42 R HN 0.212 nan 8.270 nan 0.000 0.473 43 F N -1.768 118.146 119.950 -0.060 0.000 2.419 43 F HA 0.079 4.606 4.527 -0.000 0.000 0.283 43 F C 1.030 176.811 175.800 -0.032 0.000 1.044 43 F CA -0.001 57.973 58.000 -0.043 0.000 1.376 43 F CB 0.088 39.064 39.000 -0.039 0.000 1.131 43 F HN -0.134 nan 8.300 nan 0.000 0.585 44 L N 0.983 122.294 121.223 0.148 0.000 2.713 44 L HA 0.107 4.447 4.340 -0.000 0.000 0.245 44 L C 1.032 177.923 176.870 0.035 0.000 1.169 44 L CA 0.043 54.925 54.840 0.072 0.000 0.962 44 L CB -2.014 40.069 42.059 0.039 0.000 1.161 44 L HN 0.323 nan 8.230 nan 0.000 0.427 45 S N -1.093 114.620 115.700 0.023 0.000 3.160 45 S HA -0.297 4.173 4.470 -0.000 0.000 0.634 45 S C 0.484 175.084 174.600 -0.001 0.000 2.861 45 S CA 0.722 58.923 58.200 0.002 0.000 3.097 45 S CB -0.455 62.751 63.200 0.009 0.000 0.331 45 S HN 0.394 nan 8.310 nan 0.000 1.767 46 E N 1.855 122.054 120.200 -0.002 0.000 3.105 46 E HA 0.344 4.694 4.350 -0.000 0.000 0.219 46 E C 0.840 177.444 176.600 0.006 0.000 1.064 46 E CA 0.522 56.921 56.400 -0.000 0.000 1.342 46 E CB 0.318 30.015 29.700 -0.006 0.000 1.295 46 E HN 0.779 nan 8.360 nan 0.000 0.438 47 T N -5.288 109.272 114.554 0.011 0.000 3.123 47 T HA 0.269 4.619 4.350 -0.000 0.000 0.259 47 T C 1.331 176.044 174.700 0.022 0.000 0.871 47 T CA 0.291 62.400 62.100 0.016 0.000 0.857 47 T CB 0.926 69.802 68.868 0.015 0.000 1.267 47 T HN 0.189 nan 8.240 nan 0.000 0.556 48 G N 1.795 110.607 108.800 0.019 0.000 2.192 48 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.193 48 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.193 48 G C -0.184 174.720 174.900 0.006 0.000 0.999 48 G CA -0.419 44.691 45.100 0.017 0.000 0.659 48 G HN 0.517 nan 8.290 nan 0.000 0.503 49 K N 1.223 121.630 120.400 0.012 0.000 2.205 49 K HA 0.441 4.761 4.320 -0.000 0.000 0.279 49 K C 0.762 177.371 176.600 0.014 0.000 1.027 49 K CA -0.822 55.472 56.287 0.010 0.000 0.932 49 K CB 1.284 33.793 32.500 0.016 0.000 1.032 49 K HN 0.157 nan 8.250 nan 0.000 0.466 50 I N 4.610 125.183 120.570 0.006 0.000 2.455 50 I HA -0.007 4.163 4.170 -0.000 0.000 0.303 50 I C 0.879 177.019 176.117 0.038 0.000 1.180 50 I CA -0.174 61.137 61.300 0.018 0.000 1.469 50 I CB -1.490 36.505 38.000 -0.009 0.000 1.480 50 I HN 0.405 nan 8.210 nan 0.000 0.669 51 L N 7.994 129.254 121.223 0.061 0.000 2.714 51 L HA -0.102 4.238 4.340 -0.000 0.000 0.301 51 L C -1.320 175.586 176.870 0.059 0.000 1.248 51 L CA -0.568 54.308 54.840 0.060 0.000 0.885 51 L CB -0.274 41.829 42.059 0.074 0.000 1.143 51 L HN 0.372 nan 8.230 nan 0.000 0.500 52 P HA -0.076 nan 4.420 nan 0.000 0.269 52 P C 0.122 177.451 177.300 0.047 0.000 1.217 52 P CA -0.161 62.961 63.100 0.036 0.000 0.783 52 P CB 0.449 32.165 31.700 0.027 0.000 0.898 53 R N 1.215 121.739 120.500 0.040 0.000 2.193 53 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 53 R C 1.326 177.654 176.300 0.045 0.000 1.110 53 R CA 1.187 57.315 56.100 0.046 0.000 0.988 53 R CB -0.118 30.201 30.300 0.032 0.000 0.871 53 R HN 0.271 nan 8.270 nan 0.000 0.458 54 R N -0.278 120.243 120.500 0.035 0.000 2.346 54 R HA 0.139 4.479 4.340 -0.000 0.000 0.225 54 R C 1.024 177.342 176.300 0.030 0.000 0.987 54 R CA 0.307 56.424 56.100 0.029 0.000 1.106 54 R CB 0.228 30.541 30.300 0.021 0.000 1.090 54 R HN 0.106 nan 8.270 nan 0.000 0.502 55 R N -2.206 118.319 120.500 0.041 0.000 2.561 55 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 55 R C 1.533 177.864 176.300 0.052 0.000 0.885 55 R CA 1.300 57.421 56.100 0.035 0.000 1.002 55 R CB 0.035 30.353 30.300 0.030 0.000 1.432 55 R HN 0.337 nan 8.270 nan 0.000 0.651 56 T N -1.667 112.946 114.554 0.097 0.000 2.851 56 T HA 0.062 4.412 4.350 -0.000 0.000 0.262 56 T C 1.219 176.005 174.700 0.143 0.000 1.043 56 T CA 1.121 63.324 62.100 0.170 0.000 1.140 56 T CB -0.144 68.888 68.868 0.272 0.000 0.872 56 T HN 0.372 nan 8.240 nan 0.000 0.446 57 G N 1.445 110.306 108.800 0.102 0.000 2.417 57 G HA2 0.022 3.982 3.960 -0.000 0.000 0.291 57 G HA3 0.022 3.982 3.960 -0.000 0.000 0.291 57 G C -0.585 174.370 174.900 0.092 0.000 1.094 57 G CA 0.018 45.166 45.100 0.080 0.000 1.146 57 G HN 0.645 nan 8.290 nan 0.000 0.519 58 L N -0.240 121.031 121.223 0.080 0.000 2.277 58 L HA 0.879 5.219 4.340 -0.000 0.000 0.254 58 L C 0.840 177.731 176.870 0.035 0.000 1.044 58 L CA -0.587 54.292 54.840 0.065 0.000 0.842 58 L CB 1.581 43.685 42.059 0.075 0.000 1.422 58 L HN 0.374 nan 8.230 nan 0.000 0.422 59 S N -0.427 115.285 115.700 0.020 0.000 2.614 59 S HA 0.482 4.952 4.470 -0.000 0.000 0.265 59 S C 1.237 175.839 174.600 0.003 0.000 1.303 59 S CA 0.181 58.385 58.200 0.008 0.000 1.000 59 S CB 1.219 64.419 63.200 -0.001 0.000 0.935 59 S HN 0.709 nan 8.310 nan 0.000 0.551 60 A N 3.183 126.003 122.820 0.001 0.000 1.940 60 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 60 A C 2.091 179.670 177.584 -0.008 0.000 1.176 60 A CA 1.956 53.992 52.037 -0.002 0.000 0.631 60 A CB -0.686 18.313 19.000 -0.001 0.000 0.814 60 A HN 0.915 nan 8.150 nan 0.000 0.446 61 K N -0.290 120.103 120.400 -0.011 0.000 2.148 61 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 61 K C 1.822 178.407 176.600 -0.025 0.000 1.050 61 K CA 1.523 57.800 56.287 -0.017 0.000 0.942 61 K CB -0.106 32.383 32.500 -0.019 0.000 0.724 61 K HN 0.680 nan 8.250 nan 0.000 0.446 62 E N 0.016 120.202 120.200 -0.024 0.000 2.051 62 E HA -0.202 4.148 4.350 -0.000 0.000 0.189 62 E C 2.088 178.666 176.600 -0.036 0.000 0.979 62 E CA 0.747 57.128 56.400 -0.033 0.000 0.803 62 E CB -0.035 29.652 29.700 -0.021 0.000 0.761 62 E HN 0.200 nan 8.360 nan 0.000 0.451 63 Q N 1.613 121.400 119.800 -0.022 0.000 2.112 63 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 63 Q C 1.983 177.958 176.000 -0.042 0.000 0.987 63 Q CA 1.685 57.471 55.803 -0.028 0.000 0.858 63 Q CB 0.012 28.745 28.738 -0.008 0.000 0.905 63 Q HN 0.110 nan 8.270 nan 0.000 0.420 64 R N -0.095 120.386 120.500 -0.031 0.000 2.070 64 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 64 R C 2.429 178.706 176.300 -0.037 0.000 1.138 64 R CA 1.782 57.864 56.100 -0.030 0.000 0.936 64 R CB -0.765 29.523 30.300 -0.021 0.000 0.839 64 R HN 0.548 nan 8.270 nan 0.000 0.429 65 I N 0.093 120.640 120.570 -0.038 0.000 2.800 65 I HA -0.173 3.997 4.170 -0.000 0.000 0.266 65 I C 2.060 178.144 176.117 -0.055 0.000 1.249 65 I CA 0.766 62.042 61.300 -0.039 0.000 1.458 65 I CB -0.390 37.586 38.000 -0.039 0.000 1.093 65 I HN 0.099 nan 8.210 nan 0.000 0.466 66 L N 2.350 123.524 121.223 -0.081 0.000 2.013 66 L HA 0.141 4.481 4.340 -0.000 0.000 0.204 66 L C 2.732 179.527 176.870 -0.125 0.000 1.081 66 L CA 2.180 56.936 54.840 -0.140 0.000 0.751 66 L CB -1.103 40.830 42.059 -0.210 0.000 0.901 66 L HN 0.155 nan 8.230 nan 0.000 0.440 67 A N -0.355 122.405 122.820 -0.101 0.000 1.948 67 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 67 A C 2.318 179.867 177.584 -0.057 0.000 1.177 67 A CA 2.150 54.140 52.037 -0.078 0.000 0.636 67 A CB -0.754 18.212 19.000 -0.056 0.000 0.815 67 A HN 0.528 nan 8.150 nan 0.000 0.449 68 K N 0.047 120.421 120.400 -0.042 0.000 2.020 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 68 K C 2.159 178.753 176.600 -0.009 0.000 1.050 68 K CA 2.710 58.984 56.287 -0.022 0.000 0.929 68 K CB -0.854 31.638 32.500 -0.013 0.000 0.714 68 K HN 0.624 nan 8.250 nan 0.000 0.443 69 T N -0.946 113.606 114.554 -0.002 0.000 2.904 69 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 69 T C 1.895 176.605 174.700 0.017 0.000 1.059 69 T CA 0.850 62.974 62.100 0.041 0.000 1.137 69 T CB -0.261 68.636 68.868 0.048 0.000 0.879 69 T HN 0.019 nan 8.240 nan 0.000 0.467 70 I N 2.406 122.954 120.570 -0.037 0.000 2.069 70 I HA -0.181 3.989 4.170 -0.000 0.000 0.237 70 I C 2.559 178.631 176.117 -0.075 0.000 1.053 70 I CA 1.676 62.942 61.300 -0.057 0.000 1.311 70 I CB -1.045 36.904 38.000 -0.085 0.000 1.030 70 I HN 0.357 nan 8.210 nan 0.000 0.398 71 K N 0.138 120.483 120.400 -0.091 0.000 2.044 71 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 71 K C 2.193 178.741 176.600 -0.086 0.000 1.049 71 K CA 1.384 57.595 56.287 -0.126 0.000 0.927 71 K CB -0.269 32.177 32.500 -0.089 0.000 0.713 71 K HN 0.289 nan 8.250 nan 0.000 0.443 72 R N 0.420 120.895 120.500 -0.042 0.000 2.112 72 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 72 R C 2.466 178.737 176.300 -0.048 0.000 1.137 72 R CA 1.728 57.802 56.100 -0.044 0.000 0.944 72 R CB -0.579 29.710 30.300 -0.019 0.000 0.857 72 R HN 0.268 nan 8.270 nan 0.000 0.435 73 A N 1.284 124.102 122.820 -0.003 0.000 1.933 73 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 73 A C 2.053 179.635 177.584 -0.003 0.000 1.175 73 A CA 1.406 53.455 52.037 0.020 0.000 0.628 73 A CB -0.433 18.602 19.000 0.057 0.000 0.814 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 R N -0.386 120.077 120.500 -0.062 0.000 2.200 74 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 74 R C 1.710 178.073 176.300 0.106 0.000 1.127 74 R CA 1.409 57.446 56.100 -0.104 0.000 0.989 74 R CB -0.478 29.523 30.300 -0.498 0.000 0.869 74 R HN 0.590 nan 8.270 nan 0.000 0.459 75 I N 0.272 120.888 120.570 0.076 0.000 2.400 75 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 75 I C 1.360 177.518 176.117 0.068 0.000 1.109 75 I CA 0.606 61.980 61.300 0.124 0.000 1.425 75 I CB -0.056 37.976 38.000 0.053 0.000 1.094 75 I HN 0.090 nan 8.210 nan 0.000 0.425 76 L N 1.333 122.565 121.223 0.015 0.000 2.693 76 L HA 0.103 4.443 4.340 -0.000 0.000 0.242 76 L C 1.675 178.566 176.870 0.035 0.000 1.157 76 L CA 1.130 55.971 54.840 0.001 0.000 0.929 76 L CB -1.621 40.415 42.059 -0.039 0.000 1.103 76 L HN 0.547 nan 8.230 nan 0.000 0.430 77 G N -0.707 108.133 108.800 0.067 0.000 2.245 77 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 77 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 77 G C 1.202 176.142 174.900 0.067 0.000 0.985 77 G CA 0.737 45.883 45.100 0.076 0.000 0.625 77 G HN 0.378 nan 8.290 nan 0.000 0.536 78 L N 0.015 121.271 121.223 0.055 0.000 1.910 78 L HA 0.129 4.469 4.340 -0.000 0.000 0.221 78 L C 1.970 178.866 176.870 0.044 0.000 1.084 78 L CA 1.133 56.003 54.840 0.050 0.000 0.779 78 L CB -0.742 41.351 42.059 0.058 0.000 0.888 78 L HN 0.215 nan 8.230 nan 0.000 0.432 79 L N 0.407 121.647 121.223 0.028 0.000 2.456 79 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 79 L C -2.013 174.860 176.870 0.006 0.000 1.189 79 L CA -1.740 53.103 54.840 0.005 0.000 0.846 79 L CB 0.047 42.089 42.059 -0.028 0.000 1.111 79 L HN -0.015 nan 8.230 nan 0.000 0.475 80 P HA 0.091 nan 4.420 nan 0.000 0.274 80 P C -0.119 177.199 177.300 0.032 0.000 1.260 80 P CA -0.104 63.039 63.100 0.072 0.000 0.793 80 P CB 0.570 32.305 31.700 0.058 0.000 1.048 81 F N -1.682 118.275 119.950 0.011 0.000 2.514 81 F HA 0.205 4.732 4.527 0.000 0.000 0.281 81 F C 0.631 176.438 175.800 0.010 0.000 1.060 81 F CA 1.018 59.024 58.000 0.010 0.000 1.397 81 F CB 0.512 39.516 39.000 0.006 0.000 1.129 81 F HN 0.125 nan 8.300 nan 0.000 0.620 82 T N 0.218 114.891 114.554 0.197 0.000 3.159 82 T HA 0.288 4.638 4.350 -0.000 0.000 0.343 82 T C -1.396 173.351 174.700 0.078 0.000 1.364 82 T CA -0.929 61.238 62.100 0.112 0.000 1.102 82 T CB 2.296 71.229 68.868 0.108 0.000 1.263 82 T HN 0.160 nan 8.240 nan 0.000 0.477 83 E N 1.765 121.996 120.200 0.052 0.000 2.256 83 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 83 E C -0.865 175.752 176.600 0.028 0.000 0.892 83 E CA -1.276 55.147 56.400 0.038 0.000 0.775 83 E CB 1.322 31.040 29.700 0.031 0.000 1.207 83 E HN 0.154 nan 8.360 nan 0.000 0.420 84 K N 2.204 122.617 120.400 0.023 0.000 2.447 84 K HA 0.050 4.370 4.320 -0.000 0.000 0.281 84 K C 0.084 176.693 176.600 0.014 0.000 1.031 84 K CA -0.476 55.821 56.287 0.017 0.000 1.019 84 K CB 0.354 32.863 32.500 0.014 0.000 0.918 84 K HN 0.494 nan 8.250 nan 0.000 0.476 85 L N 5.259 126.490 121.223 0.013 0.000 2.654 85 L HA -0.083 4.257 4.340 -0.000 0.000 0.271 85 L C 0.436 177.311 176.870 0.008 0.000 1.169 85 L CA 0.196 55.043 54.840 0.010 0.000 0.947 85 L CB -0.168 41.897 42.059 0.010 0.000 1.232 85 L HN 0.456 nan 8.230 nan 0.000 0.486 86 V N 3.728 123.646 119.914 0.006 0.000 3.843 86 V HA 0.186 4.306 4.120 -0.000 0.000 0.289 86 V C 1.101 177.197 176.094 0.003 0.000 1.065 86 V CA -0.808 61.494 62.300 0.004 0.000 1.079 86 V CB -0.125 31.700 31.823 0.003 0.000 1.192 86 V HN 0.956 nan 8.190 nan 0.000 0.464 87 R N 1.903 122.404 120.500 0.002 0.000 2.504 87 R HA -0.062 4.278 4.340 -0.000 0.000 0.302 87 R C 0.442 176.743 176.300 0.002 0.000 0.893 87 R CA 0.702 56.803 56.100 0.002 0.000 1.138 87 R CB -0.259 30.042 30.300 0.001 0.000 0.880 87 R HN 1.051 nan 8.270 nan 0.000 0.415 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