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 2e5l_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI 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 0.000 177.304 177.300 0.006 0.000 0.000 16 P CA 0.000 63.103 63.100 0.005 0.000 0.000 16 P CB 0.000 31.702 31.700 0.004 0.000 0.000 17 S N 0.284 115.988 115.700 0.006 0.000 3.270 17 S HA -0.148 4.322 4.470 0.000 0.000 0.293 17 S C 0.613 175.218 174.600 0.008 0.000 1.278 17 S CA 1.109 59.313 58.200 0.007 0.000 1.038 17 S CB -0.915 62.291 63.200 0.010 0.000 1.218 17 S HN 0.334 nan 8.310 nan 0.000 0.659 18 R N 1.126 121.630 120.500 0.006 0.000 3.541 18 R HA 0.255 4.595 4.340 0.000 0.000 0.277 18 R C 1.449 177.752 176.300 0.004 0.000 1.539 18 R CA -0.068 56.036 56.100 0.006 0.000 1.338 18 R CB -0.162 30.142 30.300 0.006 0.000 1.343 18 R HN 0.607 nan 8.270 nan 0.000 0.623 19 K N 0.922 121.323 120.400 0.002 0.000 1.979 19 K HA 0.059 4.379 4.320 0.000 0.000 0.213 19 K C -0.188 176.410 176.600 -0.003 0.000 1.036 19 K CA 1.368 57.654 56.287 -0.002 0.000 0.954 19 K CB 0.211 32.707 32.500 -0.005 0.000 0.743 19 K HN 0.151 nan 8.250 nan 0.000 0.443 20 A N 1.135 123.953 122.820 -0.004 0.000 2.528 20 A HA 0.272 4.592 4.320 0.000 0.000 0.306 20 A C -1.572 176.010 177.584 -0.003 0.000 1.042 20 A CA -0.833 51.201 52.037 -0.004 0.000 0.950 20 A CB 0.706 19.698 19.000 -0.013 0.000 1.374 20 A HN 0.288 nan 8.150 nan 0.000 0.387 21 K N 1.331 121.738 120.400 0.011 0.000 2.319 21 K HA 0.315 4.635 4.320 0.000 0.000 0.265 21 K C 1.055 177.664 176.600 0.014 0.000 1.000 21 K CA -0.331 55.972 56.287 0.027 0.000 0.943 21 K CB 1.129 33.659 32.500 0.049 0.000 0.950 21 K HN 0.417 nan 8.250 nan 0.000 0.485 22 V N 2.267 122.191 119.914 0.017 0.000 2.809 22 V HA -0.174 3.946 4.120 0.000 0.000 0.256 22 V C 2.221 178.328 176.094 0.020 0.000 1.080 22 V CA 1.434 63.694 62.300 -0.067 0.000 1.102 22 V CB -0.620 31.046 31.823 -0.263 0.000 0.705 22 V HN 0.759 nan 8.190 nan 0.000 0.475 23 K N 0.778 121.268 120.400 0.150 0.000 2.031 23 K HA -0.084 4.236 4.320 0.000 0.000 0.205 23 K C 2.301 178.973 176.600 0.120 0.000 1.049 23 K CA 1.304 57.715 56.287 0.206 0.000 0.939 23 K CB -0.288 32.337 32.500 0.210 0.000 0.717 23 K HN 0.386 nan 8.250 nan 0.000 0.438 24 A N 0.616 123.481 122.820 0.075 0.000 1.892 24 A HA -0.105 4.215 4.320 0.000 0.000 0.218 24 A C 1.301 178.903 177.584 0.030 0.000 1.188 24 A CA 1.982 54.047 52.037 0.048 0.000 0.631 24 A CB -0.708 18.311 19.000 0.032 0.000 0.822 24 A HN 0.368 nan 8.150 nan 0.000 0.447 25 T N 0.343 114.900 114.554 0.006 0.000 3.598 25 T HA 0.558 4.908 4.350 0.000 0.000 0.343 25 T C -0.779 173.895 174.700 -0.043 0.000 1.697 25 T CA 0.103 62.191 62.100 -0.019 0.000 1.247 25 T CB -0.422 68.423 68.868 -0.038 0.000 1.210 25 T HN 0.300 nan 8.240 nan 0.000 0.820 26 L N 0.533 121.752 121.223 -0.007 0.000 3.133 26 L HA 0.677 5.017 4.340 0.000 0.000 0.280 26 L C -0.238 176.675 176.870 0.072 0.000 1.009 26 L CA -0.399 54.433 54.840 -0.013 0.000 0.982 26 L CB 0.740 42.762 42.059 -0.062 0.000 1.530 26 L HN 0.441 nan 8.230 nan 0.000 0.394 27 G N -0.287 108.580 108.800 0.112 0.000 3.107 27 G HA2 0.586 4.546 3.960 0.000 0.000 0.232 27 G HA3 0.586 4.546 3.960 0.000 0.000 0.232 27 G C -1.230 173.848 174.900 0.297 0.000 1.339 27 G CA -0.542 44.653 45.100 0.158 0.000 1.033 27 G HN 0.545 nan 8.290 nan 0.000 0.567 28 E N -0.123 120.194 120.200 0.195 0.000 2.366 28 E HA 0.443 4.793 4.350 0.000 0.000 0.266 28 E C -0.691 176.054 176.600 0.241 0.000 1.015 28 E CA 0.295 56.782 56.400 0.145 0.000 0.906 28 E CB 0.438 30.174 29.700 0.059 0.000 0.979 28 E HN 0.460 nan 8.360 nan 0.000 0.443 29 F N -0.923 119.050 119.950 0.038 0.000 2.650 29 F HA 0.404 4.931 4.527 -0.000 0.000 0.310 29 F C -0.962 174.857 175.800 0.031 0.000 1.112 29 F CA -1.616 56.409 58.000 0.042 0.000 0.986 29 F CB 1.322 40.365 39.000 0.073 0.000 1.285 29 F HN 0.157 nan 8.300 nan 0.000 0.440 30 D N 3.047 123.434 120.400 -0.023 0.000 2.383 30 D HA 0.226 4.866 4.640 0.000 0.000 0.252 30 D C 0.789 177.069 176.300 -0.035 0.000 1.166 30 D CA -0.062 53.884 54.000 -0.089 0.000 0.879 30 D CB 1.187 41.986 40.800 -0.002 0.000 1.164 30 D HN 0.740 nan 8.370 nan 0.000 0.462 31 L N 3.306 124.443 121.223 -0.143 0.000 2.240 31 L HA -0.002 4.338 4.340 0.000 0.000 0.211 31 L C 1.915 178.803 176.870 0.030 0.000 1.106 31 L CA 0.777 55.586 54.840 -0.052 0.000 0.793 31 L CB -0.070 41.912 42.059 -0.127 0.000 0.927 31 L HN 0.494 nan 8.230 nan 0.000 0.446 32 R N -0.584 119.934 120.500 0.031 0.000 2.297 32 R HA -0.033 4.307 4.340 0.000 0.000 0.197 32 R C 0.139 176.554 176.300 0.192 0.000 0.943 32 R CA -0.006 56.147 56.100 0.088 0.000 1.038 32 R CB -0.061 30.271 30.300 0.053 0.000 0.957 32 R HN 0.126 nan 8.270 nan 0.000 0.484 33 D N 0.758 121.237 120.400 0.131 0.000 2.435 33 D HA -0.051 4.589 4.640 0.000 0.000 0.230 33 D C 0.600 176.919 176.300 0.031 0.000 1.215 33 D CA -0.394 53.640 54.000 0.058 0.000 0.947 33 D CB 0.204 41.003 40.800 -0.002 0.000 1.048 33 D HN 0.277 nan 8.370 nan 0.000 0.512 34 Y N 1.450 121.769 120.300 0.032 0.000 2.619 34 Y HA 0.183 4.733 4.550 0.000 0.000 0.308 34 Y C 1.297 177.214 175.900 0.028 0.000 1.192 34 Y CA -0.139 57.977 58.100 0.027 0.000 1.319 34 Y CB -0.092 38.376 38.460 0.012 0.000 1.030 34 Y HN 0.197 nan 8.280 nan 0.000 0.517 35 R N 0.643 120.876 120.500 -0.445 0.000 2.282 35 R HA 0.027 4.367 4.340 0.000 0.000 0.195 35 R C 0.307 176.536 176.300 -0.118 0.000 0.909 35 R CA 0.127 56.047 56.100 -0.299 0.000 1.039 35 R CB -0.044 30.023 30.300 -0.388 0.000 1.015 35 R HN 0.384 nan 8.270 nan 0.000 0.513 36 N N 1.972 120.630 118.700 -0.070 0.000 2.892 36 N HA -0.010 4.730 4.740 0.000 0.000 0.300 36 N C 0.844 176.359 175.510 0.008 0.000 1.211 36 N CA -0.358 52.684 53.050 -0.012 0.000 1.158 36 N CB 0.527 39.034 38.487 0.032 0.000 1.455 36 N HN -0.068 nan 8.380 nan 0.000 0.524 37 V N 2.037 121.948 119.914 -0.005 0.000 2.343 37 V HA -0.226 3.894 4.120 0.000 0.000 0.247 37 V C 1.780 177.867 176.094 -0.012 0.000 1.051 37 V CA 1.570 63.871 62.300 0.002 0.000 1.036 37 V CB -0.445 31.378 31.823 -0.000 0.000 0.654 37 V HN 0.544 nan 8.190 nan 0.000 0.451 38 E N -0.253 119.934 120.200 -0.022 0.000 2.233 38 E HA -0.206 4.144 4.350 0.000 0.000 0.199 38 E C 1.946 178.503 176.600 -0.072 0.000 1.004 38 E CA 1.517 57.893 56.400 -0.041 0.000 0.819 38 E CB -0.525 29.154 29.700 -0.035 0.000 0.738 38 E HN 0.505 nan 8.360 nan 0.000 0.478 39 V N -0.558 119.318 119.914 -0.063 0.000 2.490 39 V HA -0.061 4.059 4.120 0.000 0.000 0.238 39 V C 1.838 177.876 176.094 -0.093 0.000 1.056 39 V CA 0.666 62.891 62.300 -0.125 0.000 1.075 39 V CB -0.255 31.501 31.823 -0.111 0.000 0.746 39 V HN 0.218 nan 8.190 nan 0.000 0.479 40 L N 1.399 122.668 121.223 0.077 0.000 2.010 40 L HA -0.318 4.022 4.340 0.000 0.000 0.219 40 L C 2.749 179.669 176.870 0.084 0.000 1.077 40 L CA 2.890 57.857 54.840 0.211 0.000 0.773 40 L CB -1.211 40.930 42.059 0.137 0.000 0.892 40 L HN 0.520 nan 8.230 nan 0.000 0.436 41 K N -0.329 120.064 120.400 -0.012 0.000 2.189 41 K HA -0.249 4.071 4.320 0.000 0.000 0.207 41 K C 2.072 178.593 176.600 -0.131 0.000 1.046 41 K CA 1.443 57.700 56.287 -0.051 0.000 0.928 41 K CB -0.459 32.007 32.500 -0.057 0.000 0.720 41 K HN 0.236 nan 8.250 nan 0.000 0.458 42 R N 0.246 120.577 120.500 -0.282 0.000 2.193 42 R HA -0.037 4.303 4.340 0.000 0.000 0.229 42 R C 1.677 177.614 176.300 -0.605 0.000 1.110 42 R CA 1.114 56.914 56.100 -0.500 0.000 0.988 42 R CB -0.405 29.428 30.300 -0.779 0.000 0.871 42 R HN 0.394 nan 8.270 nan 0.000 0.458 43 F N -0.234 119.675 119.950 -0.068 0.000 2.727 43 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 43 F C 0.934 176.716 175.800 -0.031 0.000 1.097 43 F CA -0.152 57.822 58.000 -0.043 0.000 1.330 43 F CB 0.325 39.305 39.000 -0.032 0.000 1.084 43 F HN -0.211 nan 8.300 nan 0.000 0.578 44 L N -0.199 121.056 121.223 0.054 0.000 2.334 44 L HA 0.390 4.730 4.340 0.000 0.000 0.272 44 L C 0.779 177.653 176.870 0.007 0.000 1.020 44 L CA -0.908 53.954 54.840 0.037 0.000 0.812 44 L CB 1.684 43.756 42.059 0.021 0.000 1.264 44 L HN 0.025 nan 8.230 nan 0.000 0.439 45 S N 0.110 115.818 115.700 0.013 0.000 2.625 45 S HA 0.104 4.574 4.470 0.000 0.000 0.262 45 S C 0.769 175.368 174.600 -0.001 0.000 1.223 45 S CA -0.524 57.679 58.200 0.005 0.000 0.993 45 S CB 0.459 63.667 63.200 0.013 0.000 1.051 45 S HN 0.668 nan 8.310 nan 0.000 0.562 46 E N 0.359 120.558 120.200 -0.002 0.000 2.338 46 E HA -0.019 4.331 4.350 0.000 0.000 0.197 46 E C 0.408 177.011 176.600 0.005 0.000 1.007 46 E CA 1.115 57.514 56.400 -0.002 0.000 0.849 46 E CB -0.240 29.458 29.700 -0.002 0.000 0.774 46 E HN 0.632 nan 8.360 nan 0.000 0.506 47 T N -1.415 113.145 114.554 0.011 0.000 2.893 47 T HA 0.333 4.683 4.350 0.000 0.000 0.281 47 T C 1.181 175.894 174.700 0.023 0.000 1.027 47 T CA -0.260 61.852 62.100 0.020 0.000 0.953 47 T CB 1.065 69.946 68.868 0.023 0.000 1.434 47 T HN 0.114 nan 8.240 nan 0.000 0.597 48 G N -0.274 108.546 108.800 0.034 0.000 3.042 48 G HA2 0.131 4.091 3.960 0.000 0.000 0.212 48 G HA3 0.131 4.091 3.960 0.000 0.000 0.212 48 G C 0.345 175.258 174.900 0.020 0.000 1.166 48 G CA -0.151 44.970 45.100 0.034 0.000 0.767 48 G HN 0.397 nan 8.290 nan 0.000 0.546 49 K N 0.168 120.583 120.400 0.024 0.000 2.276 49 K HA 0.271 4.591 4.320 0.000 0.000 0.259 49 K C -0.062 176.550 176.600 0.020 0.000 1.001 49 K CA -0.167 56.132 56.287 0.020 0.000 0.927 49 K CB 1.299 33.814 32.500 0.024 0.000 0.969 49 K HN 0.025 nan 8.250 nan 0.000 0.490 50 I N 3.414 123.995 120.570 0.018 0.000 2.379 50 I HA 0.031 4.201 4.170 0.000 0.000 0.290 50 I C 0.289 176.433 176.117 0.045 0.000 1.063 50 I CA -0.416 60.903 61.300 0.032 0.000 1.351 50 I CB 0.166 38.175 38.000 0.015 0.000 1.410 50 I HN 0.319 nan 8.210 nan 0.000 0.505 51 L N 8.575 129.843 121.223 0.074 0.000 2.559 51 L HA 0.053 4.393 4.340 0.000 0.000 0.282 51 L C -2.049 174.860 176.870 0.064 0.000 1.232 51 L CA -1.189 53.696 54.840 0.074 0.000 0.885 51 L CB -0.358 41.766 42.059 0.109 0.000 1.131 51 L HN 0.324 nan 8.230 nan 0.000 0.498 52 P HA 0.149 nan 4.420 nan 0.000 0.274 52 P C 0.185 177.512 177.300 0.045 0.000 1.237 52 P CA -0.454 62.667 63.100 0.036 0.000 0.793 52 P CB 0.582 32.298 31.700 0.028 0.000 0.977 53 R N 1.394 121.914 120.500 0.034 0.000 2.139 53 R HA -0.219 4.121 4.340 0.000 0.000 0.243 53 R C 2.146 178.472 176.300 0.042 0.000 1.145 53 R CA 1.671 57.793 56.100 0.036 0.000 0.976 53 R CB -0.411 29.902 30.300 0.022 0.000 0.866 53 R HN 0.555 nan 8.270 nan 0.000 0.449 54 R N 0.139 120.659 120.500 0.034 0.000 2.127 54 R HA -0.082 4.258 4.340 0.000 0.000 0.238 54 R C 1.885 178.208 176.300 0.039 0.000 1.134 54 R CA 1.074 57.193 56.100 0.031 0.000 0.975 54 R CB -0.253 30.061 30.300 0.023 0.000 0.865 54 R HN 0.084 nan 8.270 nan 0.000 0.447 55 R N 0.619 121.148 120.500 0.048 0.000 2.128 55 R HA 0.031 4.371 4.340 0.000 0.000 0.211 55 R C 2.489 178.842 176.300 0.088 0.000 1.067 55 R CA 1.656 57.788 56.100 0.054 0.000 1.010 55 R CB -0.675 29.652 30.300 0.046 0.000 0.922 55 R HN 0.498 nan 8.270 nan 0.000 0.457 56 T N -2.317 112.315 114.554 0.130 0.000 2.821 56 T HA 0.006 4.356 4.350 0.000 0.000 0.267 56 T C 1.628 176.451 174.700 0.206 0.000 1.046 56 T CA 1.585 63.826 62.100 0.234 0.000 1.139 56 T CB -0.095 68.908 68.868 0.225 0.000 0.871 56 T HN 0.405 nan 8.240 nan 0.000 0.454 57 G N 1.119 109.993 108.800 0.123 0.000 2.195 57 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 57 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 57 G C 0.135 175.089 174.900 0.089 0.000 0.984 57 G CA 0.201 45.361 45.100 0.101 0.000 0.633 57 G HN 0.657 nan 8.290 nan 0.000 0.525 58 L N 1.117 122.392 121.223 0.087 0.000 2.425 58 L HA 0.545 4.885 4.340 0.000 0.000 0.225 58 L C 1.542 178.424 176.870 0.021 0.000 1.222 58 L CA 0.232 55.099 54.840 0.046 0.000 0.832 58 L CB 0.264 42.326 42.059 0.005 0.000 1.238 58 L HN 0.494 nan 8.230 nan 0.000 0.533 59 S N -1.341 114.359 115.700 0.000 0.000 2.767 59 S HA 0.390 4.860 4.470 0.000 0.000 0.300 59 S C 0.918 175.509 174.600 -0.014 0.000 1.123 59 S CA -0.267 57.930 58.200 -0.005 0.000 0.992 59 S CB 1.221 64.415 63.200 -0.010 0.000 1.138 59 S HN 0.734 nan 8.310 nan 0.000 0.550 60 G N 0.428 109.221 108.800 -0.012 0.000 2.469 60 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 60 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 60 G C 1.267 176.154 174.900 -0.021 0.000 1.150 60 G CA 1.094 46.186 45.100 -0.014 0.000 0.763 60 G HN 0.731 nan 8.290 nan 0.000 0.561 61 K N 0.035 120.419 120.400 -0.026 0.000 2.137 61 K HA 0.059 4.379 4.320 0.000 0.000 0.202 61 K C 2.458 179.031 176.600 -0.046 0.000 1.052 61 K CA 0.690 56.957 56.287 -0.033 0.000 0.961 61 K CB -0.003 32.477 32.500 -0.033 0.000 0.741 61 K HN 0.376 nan 8.250 nan 0.000 0.452 62 E N 0.461 120.631 120.200 -0.051 0.000 2.031 62 E HA -0.279 4.071 4.350 0.000 0.000 0.193 62 E C 2.091 178.641 176.600 -0.083 0.000 0.994 62 E CA 1.388 57.744 56.400 -0.073 0.000 0.800 62 E CB -0.052 29.607 29.700 -0.069 0.000 0.752 62 E HN 0.215 nan 8.360 nan 0.000 0.447 63 Q N 1.322 121.082 119.800 -0.068 0.000 2.135 63 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 63 Q C 2.058 178.022 176.000 -0.060 0.000 0.981 63 Q CA 1.635 57.396 55.803 -0.070 0.000 0.856 63 Q CB -0.112 28.603 28.738 -0.039 0.000 0.902 63 Q HN 0.092 nan 8.270 nan 0.000 0.425 64 R N -0.372 120.100 120.500 -0.047 0.000 2.105 64 R HA -0.125 4.215 4.340 0.000 0.000 0.239 64 R C 2.007 178.280 176.300 -0.045 0.000 1.135 64 R CA 1.632 57.708 56.100 -0.039 0.000 0.967 64 R CB -0.230 30.050 30.300 -0.033 0.000 0.861 64 R HN 0.406 nan 8.270 nan 0.000 0.442 65 I N 0.447 120.984 120.570 -0.055 0.000 2.235 65 I HA -0.236 3.934 4.170 0.000 0.000 0.241 65 I C 2.240 178.322 176.117 -0.058 0.000 1.085 65 I CA 0.401 61.669 61.300 -0.054 0.000 1.378 65 I CB -0.330 37.634 38.000 -0.059 0.000 1.076 65 I HN 0.224 nan 8.210 nan 0.000 0.415 66 L N 1.651 122.821 121.223 -0.088 0.000 2.197 66 L HA -0.210 4.130 4.340 0.000 0.000 0.215 66 L C 2.394 179.216 176.870 -0.080 0.000 1.095 66 L CA 1.989 56.760 54.840 -0.115 0.000 0.764 66 L CB -0.941 40.974 42.059 -0.241 0.000 0.897 66 L HN 0.209 nan 8.230 nan 0.000 0.436 67 A N -0.331 122.450 122.820 -0.065 0.000 1.845 67 A HA -0.209 4.111 4.320 0.000 0.000 0.215 67 A C 2.313 179.871 177.584 -0.043 0.000 1.195 67 A CA 1.924 53.933 52.037 -0.047 0.000 0.616 67 A CB -0.534 18.443 19.000 -0.038 0.000 0.832 67 A HN 0.495 nan 8.150 nan 0.000 0.443 68 K N -0.897 119.479 120.400 -0.041 0.000 2.063 68 K HA -0.127 4.193 4.320 0.000 0.000 0.208 68 K C 2.170 178.747 176.600 -0.039 0.000 1.048 68 K CA 1.794 58.056 56.287 -0.042 0.000 0.928 68 K CB -0.613 31.861 32.500 -0.043 0.000 0.713 68 K HN 0.487 nan 8.250 nan 0.000 0.442 69 T N 1.977 116.519 114.554 -0.021 0.000 2.684 69 T HA -0.136 4.214 4.350 0.000 0.000 0.267 69 T C 1.994 176.710 174.700 0.026 0.000 1.036 69 T CA 1.331 63.443 62.100 0.021 0.000 1.148 69 T CB -0.239 68.665 68.868 0.060 0.000 0.863 69 T HN 0.138 nan 8.240 nan 0.000 0.436 70 I N 0.811 121.379 120.570 -0.003 0.000 2.163 70 I HA -0.200 3.970 4.170 0.000 0.000 0.243 70 I C 2.385 178.453 176.117 -0.082 0.000 1.085 70 I CA 1.413 62.698 61.300 -0.025 0.000 1.347 70 I CB -0.339 37.638 38.000 -0.038 0.000 1.044 70 I HN 0.185 nan 8.210 nan 0.000 0.408 71 K N 0.271 120.616 120.400 -0.093 0.000 2.442 71 K HA -0.181 4.139 4.320 0.000 0.000 0.200 71 K C 2.112 178.662 176.600 -0.083 0.000 1.045 71 K CA 1.013 57.227 56.287 -0.121 0.000 0.937 71 K CB -0.147 32.310 32.500 -0.071 0.000 0.757 71 K HN 0.381 nan 8.250 nan 0.000 0.474 72 R N 0.024 120.495 120.500 -0.047 0.000 2.064 72 R HA 0.078 4.418 4.340 0.000 0.000 0.221 72 R C 2.394 178.725 176.300 0.052 0.000 1.136 72 R CA 0.862 56.947 56.100 -0.025 0.000 0.980 72 R CB -0.246 29.998 30.300 -0.093 0.000 0.876 72 R HN 0.115 nan 8.270 nan 0.000 0.437 73 A N 1.504 124.381 122.820 0.095 0.000 2.024 73 A HA -0.173 4.147 4.320 0.000 0.000 0.220 73 A C 2.020 179.630 177.584 0.043 0.000 1.164 73 A CA 1.138 53.244 52.037 0.115 0.000 0.643 73 A CB -0.387 18.671 19.000 0.097 0.000 0.806 73 A HN 0.207 nan 8.150 nan 0.000 0.451 74 R N -0.438 120.022 120.500 -0.067 0.000 2.088 74 R HA -0.109 4.231 4.340 0.000 0.000 0.232 74 R C 2.025 178.403 176.300 0.130 0.000 1.136 74 R CA 1.768 57.759 56.100 -0.182 0.000 0.926 74 R CB -0.647 29.179 30.300 -0.790 0.000 0.837 74 R HN 0.549 nan 8.270 nan 0.000 0.429 75 I N 1.506 122.160 120.570 0.140 0.000 2.185 75 I HA -0.277 3.893 4.170 0.000 0.000 0.246 75 I C 1.199 177.408 176.117 0.153 0.000 1.088 75 I CA 1.378 62.795 61.300 0.195 0.000 1.347 75 I CB -0.319 37.752 38.000 0.119 0.000 1.041 75 I HN 0.181 nan 8.210 nan 0.000 0.415 76 L N 1.359 122.660 121.223 0.131 0.000 2.934 76 L HA 0.277 4.617 4.340 0.000 0.000 0.233 76 L C 1.353 178.289 176.870 0.110 0.000 1.358 76 L CA -0.249 54.663 54.840 0.119 0.000 1.233 76 L CB -0.700 41.441 42.059 0.137 0.000 1.594 76 L HN 0.294 nan 8.230 nan 0.000 0.439 77 G N 0.532 109.413 108.800 0.134 0.000 2.485 77 G HA2 -0.305 3.655 3.960 0.000 0.000 0.315 77 G HA3 -0.305 3.655 3.960 0.000 0.000 0.315 77 G C 0.885 175.843 174.900 0.097 0.000 0.914 77 G CA 0.968 46.146 45.100 0.130 0.000 0.889 77 G HN 0.553 nan 8.290 nan 0.000 0.512 78 L N -1.738 119.536 121.223 0.085 0.000 2.200 78 L HA 0.360 4.700 4.340 0.000 0.000 0.200 78 L C 1.466 178.363 176.870 0.045 0.000 1.072 78 L CA 0.569 55.443 54.840 0.056 0.000 0.787 78 L CB -0.082 42.006 42.059 0.049 0.000 0.957 78 L HN 0.187 nan 8.230 nan 0.000 0.459 79 L N 0.589 121.832 121.223 0.033 0.000 2.334 79 L HA 0.436 4.776 4.340 0.000 0.000 0.276 79 L C -2.215 174.659 176.870 0.007 0.000 1.014 79 L CA -2.135 52.709 54.840 0.005 0.000 0.815 79 L CB 1.141 43.182 42.059 -0.030 0.000 1.268 79 L HN -0.165 nan 8.230 nan 0.000 0.428 80 P HA 0.044 nan 4.420 nan 0.000 0.272 80 P C -0.197 177.153 177.300 0.083 0.000 1.254 80 P CA 0.047 63.226 63.100 0.131 0.000 0.795 80 P CB 0.781 32.538 31.700 0.095 0.000 1.022 81 F N -1.744 118.217 119.950 0.019 0.000 2.712 81 F HA 0.243 4.770 4.527 0.000 0.000 0.297 81 F C 1.215 177.025 175.800 0.016 0.000 1.114 81 F CA 0.533 58.544 58.000 0.018 0.000 1.305 81 F CB 0.523 39.532 39.000 0.016 0.000 1.086 81 F HN 0.278 nan 8.300 nan 0.000 0.599 82 T N -0.258 114.416 114.554 0.200 0.000 3.559 82 T HA 0.228 4.578 4.350 0.000 0.000 0.391 82 T C -1.071 173.677 174.700 0.081 0.000 1.522 82 T CA -0.685 61.483 62.100 0.113 0.000 1.159 82 T CB 0.913 69.844 68.868 0.103 0.000 1.384 82 T HN -0.186 nan 8.240 nan 0.000 0.475 83 E N 2.235 122.468 120.200 0.054 0.000 2.601 83 E HA 0.635 4.985 4.350 0.000 0.000 0.250 83 E C -0.169 176.449 176.600 0.030 0.000 1.099 83 E CA -0.702 55.721 56.400 0.039 0.000 0.968 83 E CB 1.019 30.737 29.700 0.029 0.000 1.290 83 E HN 0.633 nan 8.360 nan 0.000 0.505 84 K N 0.017 120.430 120.400 0.022 0.000 2.280 84 K HA 0.526 4.846 4.320 0.000 0.000 0.234 84 K C -0.529 176.078 176.600 0.013 0.000 1.028 84 K CA -0.977 55.320 56.287 0.016 0.000 0.882 84 K CB 1.194 33.703 32.500 0.013 0.000 1.194 84 K HN 0.123 nan 8.250 nan 0.000 0.458 85 L N 0.763 121.992 121.223 0.010 0.000 2.322 85 L HA 0.227 4.567 4.340 0.000 0.000 0.279 85 L C 0.205 177.078 176.870 0.005 0.000 1.036 85 L CA -0.107 54.737 54.840 0.007 0.000 0.807 85 L CB 1.878 43.941 42.059 0.007 0.000 1.226 85 L HN 0.527 nan 8.230 nan 0.000 0.433 86 V N 3.730 123.646 119.914 0.003 0.000 3.406 86 V HA 0.228 4.348 4.120 0.000 0.000 0.263 86 V C 1.544 177.638 176.094 0.001 0.000 1.172 86 V CA 0.980 63.281 62.300 0.001 0.000 1.140 86 V CB -0.915 30.908 31.823 -0.001 0.000 0.784 86 V HN 0.798 nan 8.190 nan 0.000 0.467 87 R N -0.411 120.090 120.500 0.001 0.000 2.624 87 R HA 0.519 4.859 4.340 0.000 0.000 0.104 87 R C -0.082 176.219 176.300 0.002 0.000 1.178 87 R CA -0.591 55.510 56.100 0.001 0.000 0.986 87 R CB 0.365 30.665 30.300 -0.000 0.000 0.855 87 R HN 0.130 nan 8.270 nan 0.000 0.386 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