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 2f4v_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 0.000 177.302 177.300 0.003 0.000 0.000 16 P CA 0.000 63.102 63.100 0.004 0.000 0.000 16 P CB 0.000 31.702 31.700 0.003 0.000 0.000 17 S N 0.385 116.086 115.700 0.002 0.000 3.667 17 S HA -0.211 4.259 4.470 -0.000 0.000 0.405 17 S C -0.011 174.587 174.600 -0.002 0.000 0.913 17 S CA 0.927 59.127 58.200 0.000 0.000 1.288 17 S CB -1.996 61.206 63.200 0.003 0.000 0.905 17 S HN 0.483 nan 8.310 nan 0.000 0.550 18 R N 1.701 122.199 120.500 -0.004 0.000 2.664 18 R HA 0.417 4.757 4.340 -0.000 0.000 0.281 18 R C 1.086 177.380 176.300 -0.009 0.000 1.383 18 R CA 0.075 56.172 56.100 -0.005 0.000 1.563 18 R CB 0.537 30.835 30.300 -0.003 0.000 1.131 18 R HN 0.716 nan 8.270 nan 0.000 0.599 19 K N 0.347 120.739 120.400 -0.014 0.000 2.447 19 K HA 0.547 4.867 4.320 -0.000 0.000 0.205 19 K C -0.632 175.953 176.600 -0.025 0.000 1.059 19 K CA 0.013 56.289 56.287 -0.018 0.000 1.065 19 K CB 1.005 33.493 32.500 -0.020 0.000 0.885 19 K HN 0.245 nan 8.250 nan 0.000 0.545 20 A N 1.011 123.817 122.820 -0.024 0.000 2.380 20 A HA 0.088 4.407 4.320 -0.000 0.000 0.662 20 A C -1.820 175.744 177.584 -0.033 0.000 0.172 20 A CA -0.980 51.041 52.037 -0.027 0.000 0.130 20 A CB -0.303 18.676 19.000 -0.036 0.000 3.822 20 A HN 0.167 nan 8.150 nan 0.000 0.534 21 K N 1.112 121.498 120.400 -0.023 0.000 2.339 21 K HA 0.469 4.789 4.320 -0.000 0.000 0.286 21 K C 1.095 177.665 176.600 -0.050 0.000 1.050 21 K CA 0.303 56.579 56.287 -0.018 0.000 0.956 21 K CB 1.165 33.672 32.500 0.011 0.000 0.990 21 K HN 0.763 nan 8.250 nan 0.000 0.475 22 V N 3.669 123.526 119.914 -0.096 0.000 3.026 22 V HA -0.198 3.922 4.120 -0.000 0.000 0.265 22 V C 2.003 177.978 176.094 -0.198 0.000 1.121 22 V CA 1.505 63.658 62.300 -0.245 0.000 1.142 22 V CB -0.597 30.935 31.823 -0.485 0.000 0.730 22 V HN 0.726 nan 8.190 nan 0.000 0.503 23 K N 0.686 121.086 120.400 -0.000 0.000 2.166 23 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 23 K C 2.073 178.741 176.600 0.113 0.000 1.052 23 K CA 1.124 57.501 56.287 0.150 0.000 0.969 23 K CB -0.109 32.519 32.500 0.213 0.000 0.761 23 K HN 0.398 nan 8.250 nan 0.000 0.459 24 A N 0.721 123.571 122.820 0.051 0.000 2.119 24 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 24 A C 1.492 179.084 177.584 0.014 0.000 1.152 24 A CA 1.294 53.355 52.037 0.040 0.000 0.708 24 A CB -0.404 18.610 19.000 0.024 0.000 0.805 24 A HN 0.422 nan 8.150 nan 0.000 0.460 25 T N -0.456 114.082 114.554 -0.027 0.000 3.317 25 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 25 T C 0.049 174.711 174.700 -0.063 0.000 1.106 25 T CA 0.150 62.217 62.100 -0.055 0.000 0.986 25 T CB -0.201 68.609 68.868 -0.096 0.000 1.010 25 T HN 0.091 nan 8.240 nan 0.000 0.560 26 L N 0.274 121.492 121.223 -0.009 0.000 2.327 26 L HA 0.781 5.121 4.340 -0.000 0.000 0.258 26 L C 0.975 177.925 176.870 0.134 0.000 1.024 26 L CA -0.526 54.331 54.840 0.028 0.000 0.825 26 L CB 1.274 43.300 42.059 -0.054 0.000 1.386 26 L HN 0.250 nan 8.230 nan 0.000 0.417 27 G N 0.605 109.502 108.800 0.163 0.000 3.311 27 G HA2 0.227 4.187 3.960 -0.000 0.000 0.169 27 G HA3 0.227 4.187 3.960 -0.000 0.000 0.169 27 G C -0.342 174.715 174.900 0.260 0.000 1.852 27 G CA -0.016 45.185 45.100 0.167 0.000 1.010 27 G HN 0.654 nan 8.290 nan 0.000 0.530 28 E N -0.676 119.643 120.200 0.198 0.000 2.179 28 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 28 E C -1.259 175.483 176.600 0.237 0.000 0.945 28 E CA -0.967 55.511 56.400 0.129 0.000 0.792 28 E CB 1.570 31.274 29.700 0.006 0.000 1.125 28 E HN 0.439 nan 8.360 nan 0.000 0.397 29 F N -0.325 119.645 119.950 0.032 0.000 2.591 29 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 29 F C -0.344 175.465 175.800 0.016 0.000 1.098 29 F CA -1.562 56.455 58.000 0.029 0.000 0.937 29 F CB 1.104 40.136 39.000 0.053 0.000 1.250 29 F HN 0.323 nan 8.300 nan 0.000 0.447 30 D N 1.152 121.603 120.400 0.084 0.000 2.346 30 D HA 0.170 4.810 4.640 -0.000 0.000 0.236 30 D C 0.015 176.353 176.300 0.063 0.000 1.259 30 D CA 0.469 54.479 54.000 0.017 0.000 0.898 30 D CB 1.031 41.857 40.800 0.045 0.000 1.178 30 D HN 0.776 nan 8.370 nan 0.000 0.457 31 L N 0.833 122.061 121.223 0.009 0.000 3.360 31 L HA 0.263 4.603 4.340 -0.000 0.000 0.303 31 L C 1.457 178.342 176.870 0.025 0.000 1.218 31 L CA -0.044 54.807 54.840 0.019 0.000 1.059 31 L CB 0.382 42.397 42.059 -0.073 0.000 1.468 31 L HN 0.225 nan 8.230 nan 0.000 0.614 32 R N -0.780 119.750 120.500 0.050 0.000 2.393 32 R HA 0.098 4.438 4.340 -0.000 0.000 0.244 32 R C 0.055 176.472 176.300 0.195 0.000 0.920 32 R CA -0.173 55.987 56.100 0.100 0.000 1.076 32 R CB 0.157 30.506 30.300 0.083 0.000 1.119 32 R HN 0.021 nan 8.270 nan 0.000 0.524 33 D N 1.370 121.840 120.400 0.118 0.000 2.745 33 D HA -0.086 4.554 4.640 -0.000 0.000 0.229 33 D C 0.191 176.500 176.300 0.015 0.000 1.088 33 D CA -0.086 53.946 54.000 0.053 0.000 1.054 33 D CB -0.228 40.600 40.800 0.047 0.000 1.132 33 D HN 0.373 nan 8.370 nan 0.000 0.464 34 Y N -0.826 119.474 120.300 -0.001 0.000 2.542 34 Y HA 0.165 4.715 4.550 -0.000 0.000 0.349 34 Y C 1.235 177.130 175.900 -0.009 0.000 1.215 34 Y CA -0.081 58.012 58.100 -0.012 0.000 1.253 34 Y CB 0.020 38.470 38.460 -0.016 0.000 1.120 34 Y HN 0.002 nan 8.280 nan 0.000 0.487 35 R N -0.624 119.739 120.500 -0.229 0.000 2.702 35 R HA 0.082 4.422 4.340 -0.000 0.000 0.223 35 R C -0.021 176.201 176.300 -0.130 0.000 0.953 35 R CA -0.109 55.824 56.100 -0.278 0.000 1.068 35 R CB 0.092 30.101 30.300 -0.484 0.000 1.600 35 R HN 0.292 nan 8.270 nan 0.000 0.602 36 N N 2.532 121.182 118.700 -0.083 0.000 3.250 36 N HA 0.061 4.801 4.740 -0.000 0.000 0.307 36 N C 1.172 176.671 175.510 -0.018 0.000 1.355 36 N CA -0.184 52.842 53.050 -0.040 0.000 1.192 36 N CB 0.622 39.098 38.487 -0.018 0.000 1.478 36 N HN -0.090 nan 8.380 nan 0.000 0.543 37 V N 1.641 121.542 119.914 -0.022 0.000 2.308 37 V HA -0.475 3.645 4.120 -0.000 0.000 0.251 37 V C 2.373 178.462 176.094 -0.008 0.000 1.055 37 V CA 2.380 64.674 62.300 -0.011 0.000 1.105 37 V CB -0.840 30.974 31.823 -0.016 0.000 0.785 37 V HN 0.668 nan 8.190 nan 0.000 0.479 38 E N -0.133 120.057 120.200 -0.017 0.000 2.277 38 E HA -0.327 4.023 4.350 -0.000 0.000 0.216 38 E C 2.137 178.719 176.600 -0.031 0.000 1.068 38 E CA 2.403 58.790 56.400 -0.023 0.000 0.866 38 E CB -0.925 28.761 29.700 -0.023 0.000 0.749 38 E HN 0.607 nan 8.360 nan 0.000 0.465 39 V N 1.448 121.348 119.914 -0.024 0.000 2.403 39 V HA -0.089 4.031 4.120 -0.000 0.000 0.239 39 V C 2.442 178.559 176.094 0.038 0.000 1.041 39 V CA 0.997 63.271 62.300 -0.043 0.000 1.051 39 V CB -0.237 31.544 31.823 -0.070 0.000 0.704 39 V HN 0.297 nan 8.190 nan 0.000 0.472 40 L N -0.039 121.232 121.223 0.080 0.000 2.261 40 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 40 L C 2.638 179.638 176.870 0.216 0.000 1.114 40 L CA 1.749 56.692 54.840 0.172 0.000 0.777 40 L CB -1.146 40.943 42.059 0.051 0.000 0.910 40 L HN 0.268 nan 8.230 nan 0.000 0.440 41 K N 1.235 121.689 120.400 0.089 0.000 2.147 41 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 41 K C 2.227 178.841 176.600 0.023 0.000 1.049 41 K CA 1.170 57.484 56.287 0.046 0.000 0.936 41 K CB -0.097 32.405 32.500 0.004 0.000 0.722 41 K HN 0.324 nan 8.250 nan 0.000 0.446 42 R N -0.501 119.977 120.500 -0.036 0.000 2.139 42 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 42 R C 1.273 177.451 176.300 -0.204 0.000 1.145 42 R CA 1.129 57.121 56.100 -0.179 0.000 0.976 42 R CB -0.215 29.883 30.300 -0.337 0.000 0.866 42 R HN 0.104 nan 8.270 nan 0.000 0.449 43 F N 0.498 120.410 119.950 -0.063 0.000 2.726 43 F HA 0.112 4.639 4.527 -0.000 0.000 0.296 43 F C 0.098 175.882 175.800 -0.027 0.000 1.250 43 F CA 0.113 58.090 58.000 -0.039 0.000 1.434 43 F CB 0.056 39.038 39.000 -0.029 0.000 1.043 43 F HN -0.106 nan 8.300 nan 0.000 0.508 44 L N -1.734 119.539 121.223 0.082 0.000 2.327 44 L HA 0.414 4.754 4.340 -0.000 0.000 0.258 44 L C 0.443 177.325 176.870 0.021 0.000 1.024 44 L CA -0.650 54.222 54.840 0.054 0.000 0.825 44 L CB 1.879 43.960 42.059 0.037 0.000 1.386 44 L HN -0.182 nan 8.230 nan 0.000 0.417 45 S N -0.377 115.336 115.700 0.022 0.000 2.617 45 S HA 0.075 4.545 4.470 -0.000 0.000 0.259 45 S C 1.000 175.604 174.600 0.006 0.000 1.301 45 S CA -0.038 58.170 58.200 0.014 0.000 0.984 45 S CB 0.654 63.866 63.200 0.020 0.000 0.954 45 S HN 0.660 nan 8.310 nan 0.000 0.572 46 E N 0.460 120.662 120.200 0.003 0.000 2.118 46 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 46 E C 1.296 177.902 176.600 0.009 0.000 0.992 46 E CA 1.753 58.154 56.400 0.002 0.000 0.804 46 E CB -0.543 29.157 29.700 0.001 0.000 0.741 46 E HN 0.709 nan 8.360 nan 0.000 0.458 47 T N -1.490 113.073 114.554 0.015 0.000 3.018 47 T HA 0.311 4.661 4.350 -0.000 0.000 0.338 47 T C 1.393 176.109 174.700 0.027 0.000 1.208 47 T CA -0.076 62.038 62.100 0.023 0.000 0.963 47 T CB 0.003 68.887 68.868 0.027 0.000 1.697 47 T HN 0.204 nan 8.240 nan 0.000 0.560 48 G N -0.010 108.813 108.800 0.039 0.000 3.383 48 G HA2 0.223 4.183 3.960 -0.000 0.000 0.251 48 G HA3 0.223 4.183 3.960 -0.000 0.000 0.251 48 G C 0.065 174.985 174.900 0.033 0.000 1.203 48 G CA -0.414 44.710 45.100 0.039 0.000 0.852 48 G HN 0.424 nan 8.290 nan 0.000 0.531 49 K N 0.098 120.519 120.400 0.034 0.000 2.144 49 K HA 0.442 4.762 4.320 -0.000 0.000 0.270 49 K C -0.499 176.123 176.600 0.037 0.000 1.005 49 K CA -0.673 55.636 56.287 0.036 0.000 0.932 49 K CB 2.146 34.668 32.500 0.036 0.000 1.021 49 K HN -0.015 nan 8.250 nan 0.000 0.462 50 I N 3.036 123.629 120.570 0.038 0.000 2.416 50 I HA 0.025 4.195 4.170 -0.000 0.000 0.288 50 I C -0.092 176.063 176.117 0.064 0.000 1.051 50 I CA -0.239 61.092 61.300 0.052 0.000 1.375 50 I CB 0.464 38.485 38.000 0.035 0.000 1.407 50 I HN 0.305 nan 8.210 nan 0.000 0.516 51 L N 8.990 130.269 121.223 0.093 0.000 2.417 51 L HA 0.298 4.638 4.340 -0.000 0.000 0.268 51 L C -2.077 174.844 176.870 0.086 0.000 1.158 51 L CA -1.410 53.479 54.840 0.082 0.000 0.819 51 L CB 0.097 42.205 42.059 0.082 0.000 1.112 51 L HN 0.393 nan 8.230 nan 0.000 0.458 52 P HA 0.200 nan 4.420 nan 0.000 0.276 52 P C 0.123 177.461 177.300 0.064 0.000 1.244 52 P CA -0.666 62.466 63.100 0.054 0.000 0.801 52 P CB 0.646 32.368 31.700 0.038 0.000 1.006 53 R N 1.308 121.843 120.500 0.057 0.000 2.154 53 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 53 R C 1.699 178.032 176.300 0.055 0.000 1.155 53 R CA 1.652 57.789 56.100 0.062 0.000 0.979 53 R CB -0.422 29.905 30.300 0.045 0.000 0.869 53 R HN 0.507 nan 8.270 nan 0.000 0.452 54 R N -0.371 120.153 120.500 0.041 0.000 2.293 54 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 54 R C 1.887 178.204 176.300 0.029 0.000 1.091 54 R CA 0.914 57.032 56.100 0.031 0.000 1.004 54 R CB -0.007 30.307 30.300 0.023 0.000 0.865 54 R HN 0.145 nan 8.270 nan 0.000 0.469 55 R N -1.398 119.124 120.500 0.037 0.000 2.428 55 R HA 0.056 4.396 4.340 -0.000 0.000 0.193 55 R C 1.869 178.185 176.300 0.026 0.000 0.852 55 R CA 1.187 57.300 56.100 0.021 0.000 1.055 55 R CB -0.083 30.223 30.300 0.011 0.000 1.343 55 R HN 0.305 nan 8.270 nan 0.000 0.655 56 T N -0.779 113.826 114.554 0.085 0.000 3.051 56 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 56 T C 1.301 176.100 174.700 0.165 0.000 1.127 56 T CA 0.819 63.024 62.100 0.175 0.000 1.107 56 T CB -0.406 68.674 68.868 0.354 0.000 0.898 56 T HN 0.404 nan 8.240 nan 0.000 0.517 57 G N 1.713 110.574 108.800 0.101 0.000 2.266 57 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.269 57 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.269 57 G C -0.006 174.961 174.900 0.113 0.000 0.863 57 G CA 0.656 45.807 45.100 0.085 0.000 1.268 57 G HN 0.590 nan 8.290 nan 0.000 0.426 58 L N -0.617 120.675 121.223 0.116 0.000 2.790 58 L HA 0.853 5.193 4.340 -0.000 0.000 0.219 58 L C 0.946 177.854 176.870 0.063 0.000 2.006 58 L CA -0.165 54.743 54.840 0.114 0.000 2.500 58 L CB 1.460 43.597 42.059 0.129 0.000 2.732 58 L HN 0.531 nan 8.230 nan 0.000 0.605 59 S N -1.841 113.884 115.700 0.042 0.000 2.564 59 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 59 S C 0.600 175.207 174.600 0.012 0.000 1.124 59 S CA -0.048 58.165 58.200 0.022 0.000 0.869 59 S CB 1.507 64.714 63.200 0.011 0.000 1.105 59 S HN 0.742 nan 8.310 nan 0.000 0.472 60 G N 2.402 111.208 108.800 0.009 0.000 2.562 60 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 60 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 60 G C 1.149 176.048 174.900 -0.003 0.000 1.102 60 G CA 1.331 46.433 45.100 0.005 0.000 0.742 60 G HN 0.734 nan 8.290 nan 0.000 0.587 61 K N -0.133 120.263 120.400 -0.007 0.000 2.121 61 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 61 K C 2.507 179.093 176.600 -0.024 0.000 1.041 61 K CA 0.654 56.931 56.287 -0.016 0.000 0.969 61 K CB 0.099 32.588 32.500 -0.018 0.000 0.799 61 K HN 0.350 nan 8.250 nan 0.000 0.456 62 E N 0.503 120.688 120.200 -0.025 0.000 2.085 62 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 62 E C 2.068 178.644 176.600 -0.040 0.000 0.994 62 E CA 1.359 57.736 56.400 -0.038 0.000 0.801 62 E CB -0.006 29.678 29.700 -0.026 0.000 0.743 62 E HN 0.220 nan 8.360 nan 0.000 0.453 63 Q N 1.299 121.088 119.800 -0.018 0.000 2.049 63 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 63 Q C 2.122 178.107 176.000 -0.025 0.000 0.971 63 Q CA 1.362 57.155 55.803 -0.017 0.000 0.833 63 Q CB -0.042 28.703 28.738 0.011 0.000 0.896 63 Q HN 0.081 nan 8.270 nan 0.000 0.434 64 R N -0.270 120.219 120.500 -0.018 0.000 2.119 64 R HA -0.181 4.159 4.340 -0.000 0.000 0.246 64 R C 1.908 178.191 176.300 -0.029 0.000 1.146 64 R CA 1.722 57.811 56.100 -0.019 0.000 0.962 64 R CB -0.328 29.962 30.300 -0.015 0.000 0.863 64 R HN 0.354 nan 8.270 nan 0.000 0.442 65 I N 0.583 121.130 120.570 -0.038 0.000 2.286 65 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 65 I C 2.244 178.326 176.117 -0.057 0.000 1.104 65 I CA 0.742 62.015 61.300 -0.045 0.000 1.397 65 I CB -0.950 37.021 38.000 -0.049 0.000 1.072 65 I HN 0.250 nan 8.210 nan 0.000 0.417 66 L N 1.319 122.491 121.223 -0.085 0.000 1.932 66 L HA -0.178 4.162 4.340 -0.000 0.000 0.217 66 L C 2.664 179.484 176.870 -0.083 0.000 1.077 66 L CA 2.442 57.206 54.840 -0.125 0.000 0.765 66 L CB -1.294 40.637 42.059 -0.213 0.000 0.888 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 A N -0.522 122.261 122.820 -0.063 0.000 1.883 67 A HA -0.480 3.840 4.320 -0.000 0.000 0.232 67 A C 2.351 179.913 177.584 -0.037 0.000 1.671 67 A CA 3.173 55.187 52.037 -0.038 0.000 0.748 67 A CB -1.317 17.670 19.000 -0.021 0.000 0.850 67 A HN 0.500 nan 8.150 nan 0.000 0.488 68 K N -1.734 118.645 120.400 -0.034 0.000 2.163 68 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 68 K C 2.132 178.710 176.600 -0.038 0.000 1.048 68 K CA 2.466 58.732 56.287 -0.035 0.000 0.928 68 K CB -0.739 31.739 32.500 -0.036 0.000 0.716 68 K HN 0.612 nan 8.250 nan 0.000 0.459 69 T N -0.345 114.188 114.554 -0.034 0.000 2.866 69 T HA 0.097 4.447 4.350 -0.000 0.000 0.250 69 T C 1.733 176.429 174.700 -0.006 0.000 1.033 69 T CA 0.998 63.094 62.100 -0.008 0.000 1.145 69 T CB -0.129 68.745 68.868 0.011 0.000 0.866 69 T HN 0.107 nan 8.240 nan 0.000 0.434 70 I N 1.440 121.988 120.570 -0.036 0.000 2.145 70 I HA -0.275 3.895 4.170 -0.000 0.000 0.244 70 I C 2.406 178.475 176.117 -0.079 0.000 1.075 70 I CA 1.592 62.862 61.300 -0.050 0.000 1.332 70 I CB -0.274 37.691 38.000 -0.059 0.000 1.033 70 I HN 0.195 nan 8.210 nan 0.000 0.410 71 K N -0.021 120.334 120.400 -0.075 0.000 2.152 71 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 71 K C 2.267 178.823 176.600 -0.074 0.000 1.048 71 K CA 1.336 57.568 56.287 -0.091 0.000 0.933 71 K CB -0.238 32.240 32.500 -0.037 0.000 0.721 71 K HN 0.320 nan 8.250 nan 0.000 0.447 72 R N 0.569 121.045 120.500 -0.039 0.000 2.062 72 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 72 R C 2.432 178.750 176.300 0.031 0.000 1.136 72 R CA 1.290 57.381 56.100 -0.016 0.000 0.948 72 R CB -0.425 29.845 30.300 -0.051 0.000 0.845 72 R HN 0.198 nan 8.270 nan 0.000 0.430 73 A N 1.395 124.242 122.820 0.046 0.000 1.837 73 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 73 A C 1.874 179.431 177.584 -0.045 0.000 1.210 73 A CA 1.766 53.821 52.037 0.031 0.000 0.632 73 A CB -0.679 18.322 19.000 0.002 0.000 0.843 73 A HN 0.248 nan 8.150 nan 0.000 0.448 74 R N -0.911 119.485 120.500 -0.174 0.000 2.323 74 R HA -0.264 4.076 4.340 -0.000 0.000 0.259 74 R C 2.020 178.229 176.300 -0.152 0.000 1.104 74 R CA 2.245 58.098 56.100 -0.411 0.000 0.961 74 R CB -1.077 28.727 30.300 -0.825 0.000 0.929 74 R HN 0.670 nan 8.270 nan 0.000 0.457 75 I N 0.737 121.298 120.570 -0.016 0.000 2.233 75 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 75 I C 2.292 178.476 176.117 0.110 0.000 1.093 75 I CA 1.033 62.407 61.300 0.124 0.000 1.380 75 I CB -0.281 37.778 38.000 0.099 0.000 1.067 75 I HN 0.137 nan 8.210 nan 0.000 0.413 76 L N 0.752 122.023 121.223 0.081 0.000 2.265 76 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 76 L C 1.428 178.340 176.870 0.070 0.000 1.117 76 L CA 0.880 55.767 54.840 0.079 0.000 0.782 76 L CB -1.159 40.954 42.059 0.090 0.000 0.914 76 L HN 0.450 nan 8.230 nan 0.000 0.441 77 G N 0.511 109.347 108.800 0.060 0.000 2.291 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.271 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.271 77 G C 0.158 175.077 174.900 0.032 0.000 1.099 77 G CA 0.102 45.237 45.100 0.059 0.000 0.919 77 G HN 0.223 nan 8.290 nan 0.000 0.496 78 L N -1.072 120.158 121.223 0.012 0.000 2.592 78 L HA 0.516 4.856 4.340 -0.000 0.000 0.227 78 L C 1.162 178.024 176.870 -0.014 0.000 1.127 78 L CA 0.546 55.386 54.840 0.001 0.000 0.884 78 L CB 0.138 42.195 42.059 -0.003 0.000 1.065 78 L HN 0.419 nan 8.230 nan 0.000 0.457 79 L N 1.277 122.476 121.223 -0.041 0.000 2.409 79 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 79 L C -2.232 174.578 176.870 -0.099 0.000 0.980 79 L CA -1.827 52.971 54.840 -0.070 0.000 0.826 79 L CB 2.498 44.502 42.059 -0.093 0.000 1.268 79 L HN -0.165 nan 8.230 nan 0.000 0.407 80 P HA -0.051 nan 4.420 nan 0.000 0.261 80 P C 0.262 177.534 177.300 -0.047 0.000 1.173 80 P CA 0.379 63.484 63.100 0.008 0.000 0.760 80 P CB 0.508 32.221 31.700 0.022 0.000 0.783 81 F N 1.040 121.000 119.950 0.018 0.000 2.098 81 F HA -0.022 4.505 4.527 -0.000 0.000 0.294 81 F C 1.632 177.441 175.800 0.015 0.000 1.107 81 F CA 1.557 59.567 58.000 0.017 0.000 1.234 81 F CB 0.059 39.067 39.000 0.014 0.000 1.002 81 F HN 0.208 nan 8.300 nan 0.000 0.472 82 T N 0.098 114.784 114.554 0.221 0.000 2.937 82 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 82 T C -0.785 173.964 174.700 0.081 0.000 0.991 82 T CA -0.627 61.545 62.100 0.119 0.000 0.990 82 T CB 1.266 70.192 68.868 0.097 0.000 0.991 82 T HN -0.019 nan 8.240 nan 0.000 0.440 83 E N 2.048 122.281 120.200 0.056 0.000 2.254 83 E HA 0.475 4.825 4.350 -0.000 0.000 0.261 83 E C -0.246 176.372 176.600 0.031 0.000 1.051 83 E CA -1.037 55.386 56.400 0.039 0.000 0.902 83 E CB 1.195 30.912 29.700 0.028 0.000 1.168 83 E HN 0.444 nan 8.360 nan 0.000 0.423 84 K N 0.964 121.378 120.400 0.023 0.000 2.123 84 K HA 0.377 4.697 4.320 -0.000 0.000 0.259 84 K C -0.681 175.927 176.600 0.014 0.000 0.960 84 K CA -0.903 55.395 56.287 0.018 0.000 0.872 84 K CB 1.175 33.685 32.500 0.015 0.000 1.079 84 K HN 0.227 nan 8.250 nan 0.000 0.440 85 L N 2.767 123.997 121.223 0.012 0.000 2.315 85 L HA 0.117 4.457 4.340 -0.000 0.000 0.283 85 L C -0.846 176.028 176.870 0.006 0.000 1.089 85 L CA -0.212 54.634 54.840 0.009 0.000 0.833 85 L CB 0.822 42.886 42.059 0.009 0.000 1.170 85 L HN 0.411 nan 8.230 nan 0.000 0.442 86 V N 6.079 125.996 119.914 0.005 0.000 2.716 86 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 86 V C 0.958 177.053 176.094 0.002 0.000 1.053 86 V CA -0.507 61.795 62.300 0.003 0.000 0.984 86 V CB 1.210 33.034 31.823 0.002 0.000 1.021 86 V HN 0.967 nan 8.190 nan 0.000 0.467 87 R N -0.122 120.379 120.500 0.001 0.000 1.185 87 R HA -0.147 4.193 4.340 -0.000 0.000 0.021 87 R C 0.760 177.060 176.300 0.001 0.000 0.960 87 R CA 0.981 57.081 56.100 0.000 0.000 1.987 87 R CB -1.059 29.241 30.300 -0.001 0.000 0.148 87 R HN 0.802 nan 8.270 nan 0.000 0.731 88 K N 0.000 120.401 120.400 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 56.288 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