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 1fjg_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 0.000 177.307 177.300 0.011 0.000 0.000 16 P CA 0.000 63.106 63.100 0.009 0.000 0.000 16 P CB 0.000 31.705 31.700 0.008 0.000 0.000 17 S N 0.485 116.192 115.700 0.013 0.000 3.477 17 S HA -0.275 4.195 4.470 -0.000 0.000 0.357 17 S C 0.764 175.375 174.600 0.017 0.000 1.083 17 S CA 1.584 59.794 58.200 0.017 0.000 1.042 17 S CB -1.620 61.590 63.200 0.016 0.000 0.911 17 S HN 0.528 nan 8.310 nan 0.000 0.490 18 R N 0.921 121.430 120.500 0.015 0.000 2.659 18 R HA 0.305 4.645 4.340 -0.000 0.000 0.418 18 R C 1.526 177.835 176.300 0.015 0.000 1.076 18 R CA -0.013 56.096 56.100 0.015 0.000 1.093 18 R CB 0.218 30.526 30.300 0.012 0.000 1.400 18 R HN 0.502 nan 8.270 nan 0.000 0.583 19 K N -0.160 120.249 120.400 0.016 0.000 1.975 19 K HA 0.202 4.522 4.320 -0.000 0.000 0.210 19 K C 0.125 176.734 176.600 0.016 0.000 1.041 19 K CA 1.124 57.419 56.287 0.014 0.000 0.942 19 K CB -0.200 32.307 32.500 0.013 0.000 0.729 19 K HN 0.061 nan 8.250 nan 0.000 0.439 20 A N 1.380 124.213 122.820 0.022 0.000 2.458 20 A HA 0.337 4.657 4.320 -0.000 0.000 0.304 20 A C -1.431 176.177 177.584 0.039 0.000 1.026 20 A CA -1.048 51.005 52.037 0.026 0.000 1.021 20 A CB 0.470 19.481 19.000 0.018 0.000 1.479 20 A HN 0.071 nan 8.150 nan 0.000 0.385 21 K N 1.176 121.606 120.400 0.050 0.000 2.530 21 K HA 0.156 4.476 4.320 -0.000 0.000 0.280 21 K C 1.423 178.084 176.600 0.101 0.000 1.004 21 K CA 0.514 56.846 56.287 0.075 0.000 1.071 21 K CB 0.305 32.849 32.500 0.073 0.000 0.876 21 K HN 0.654 nan 8.250 nan 0.000 0.487 22 V N 2.989 122.991 119.914 0.147 0.000 2.794 22 V HA -0.299 3.821 4.120 -0.000 0.000 0.260 22 V C 2.214 178.432 176.094 0.206 0.000 1.103 22 V CA 1.758 64.155 62.300 0.162 0.000 1.125 22 V CB -0.646 31.354 31.823 0.295 0.000 0.702 22 V HN 0.747 nan 8.190 nan 0.000 0.494 23 K N 0.787 121.344 120.400 0.262 0.000 1.984 23 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 23 K C 2.348 179.058 176.600 0.184 0.000 1.046 23 K CA 1.607 58.066 56.287 0.287 0.000 0.934 23 K CB -0.406 32.228 32.500 0.222 0.000 0.717 23 K HN 0.411 nan 8.250 nan 0.000 0.438 24 A N 0.882 123.774 122.820 0.119 0.000 1.873 24 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 24 A C 1.501 179.118 177.584 0.055 0.000 1.193 24 A CA 2.165 54.250 52.037 0.079 0.000 0.629 24 A CB -1.172 17.861 19.000 0.055 0.000 0.826 24 A HN 0.454 nan 8.150 nan 0.000 0.447 25 T N 0.648 115.221 114.554 0.032 0.000 4.622 25 T HA 0.422 4.772 4.350 -0.000 0.000 0.223 25 T C -0.641 174.032 174.700 -0.045 0.000 0.939 25 T CA 0.772 62.867 62.100 -0.009 0.000 1.070 25 T CB -1.231 67.622 68.868 -0.025 0.000 1.391 25 T HN 0.489 nan 8.240 nan 0.000 1.063 26 L N 0.391 121.603 121.223 -0.017 0.000 3.490 26 L HA 0.493 4.833 4.340 -0.000 0.000 0.238 26 L C 0.084 176.990 176.870 0.060 0.000 0.998 26 L CA -0.332 54.473 54.840 -0.059 0.000 1.044 26 L CB 0.177 42.117 42.059 -0.199 0.000 1.618 26 L HN 0.377 nan 8.230 nan 0.000 0.438 27 G N 1.874 110.710 108.800 0.059 0.000 2.485 27 G HA2 0.438 4.398 3.960 -0.000 0.000 0.260 27 G HA3 0.438 4.398 3.960 -0.000 0.000 0.260 27 G C -0.418 174.674 174.900 0.320 0.000 1.459 27 G CA 0.126 45.307 45.100 0.135 0.000 1.060 27 G HN 0.943 nan 8.290 nan 0.000 0.546 28 E N -1.250 119.099 120.200 0.249 0.000 2.374 28 E HA 0.533 4.883 4.350 -0.000 0.000 0.260 28 E C -0.789 176.071 176.600 0.434 0.000 1.101 28 E CA -0.554 55.998 56.400 0.253 0.000 0.907 28 E CB 0.918 30.665 29.700 0.078 0.000 1.014 28 E HN 0.529 nan 8.360 nan 0.000 0.427 29 F N -1.494 118.472 119.950 0.027 0.000 2.769 29 F HA 0.272 4.799 4.527 -0.000 0.000 0.313 29 F C -1.599 174.220 175.800 0.031 0.000 1.146 29 F CA -1.542 56.474 58.000 0.026 0.000 0.934 29 F CB 1.051 40.075 39.000 0.039 0.000 1.283 29 F HN 0.361 nan 8.300 nan 0.000 0.443 30 D N 2.366 122.836 120.400 0.116 0.000 2.441 30 D HA 0.307 4.947 4.640 -0.000 0.000 0.221 30 D C 0.861 177.211 176.300 0.084 0.000 1.156 30 D CA -0.206 53.805 54.000 0.018 0.000 0.896 30 D CB 0.821 41.633 40.800 0.021 0.000 1.028 30 D HN 0.718 nan 8.370 nan 0.000 0.509 31 L N 2.644 123.870 121.223 0.005 0.000 2.270 31 L HA -0.149 4.191 4.340 -0.000 0.000 0.217 31 L C 2.225 179.154 176.870 0.098 0.000 1.107 31 L CA 0.853 55.753 54.840 0.100 0.000 0.772 31 L CB -0.195 41.857 42.059 -0.011 0.000 0.902 31 L HN 0.397 nan 8.230 nan 0.000 0.439 32 R N -0.332 120.203 120.500 0.059 0.000 2.310 32 R HA -0.029 4.311 4.340 -0.000 0.000 0.202 32 R C 0.301 176.648 176.300 0.078 0.000 0.933 32 R CA -0.080 56.063 56.100 0.072 0.000 1.054 32 R CB 0.083 30.411 30.300 0.046 0.000 0.985 32 R HN 0.095 nan 8.270 nan 0.000 0.489 33 D N 0.661 121.092 120.400 0.051 0.000 2.374 33 D HA -0.079 4.561 4.640 -0.000 0.000 0.240 33 D C 0.084 176.366 176.300 -0.030 0.000 1.229 33 D CA -0.347 53.621 54.000 -0.052 0.000 0.895 33 D CB 0.465 41.248 40.800 -0.028 0.000 1.046 33 D HN 0.280 nan 8.370 nan 0.000 0.498 34 Y N 2.111 122.433 120.300 0.037 0.000 2.471 34 Y HA 0.305 4.855 4.550 -0.000 0.000 0.321 34 Y C 0.990 176.898 175.900 0.015 0.000 1.195 34 Y CA -0.197 57.918 58.100 0.025 0.000 1.272 34 Y CB 0.075 38.543 38.460 0.015 0.000 1.097 34 Y HN 0.212 nan 8.280 nan 0.000 0.507 35 R N -0.232 120.183 120.500 -0.142 0.000 2.555 35 R HA 0.079 4.419 4.340 -0.000 0.000 0.312 35 R C 0.063 176.331 176.300 -0.053 0.000 0.938 35 R CA -0.063 55.993 56.100 -0.074 0.000 1.112 35 R CB 0.136 30.337 30.300 -0.166 0.000 1.535 35 R HN 0.306 nan 8.270 nan 0.000 0.525 36 N N 1.817 120.487 118.700 -0.050 0.000 3.193 36 N HA 0.007 4.747 4.740 -0.000 0.000 0.312 36 N C 1.082 176.570 175.510 -0.037 0.000 1.261 36 N CA -0.338 52.690 53.050 -0.037 0.000 1.208 36 N CB 0.377 38.854 38.487 -0.016 0.000 1.471 36 N HN -0.076 nan 8.380 nan 0.000 0.548 37 V N 1.642 121.537 119.914 -0.033 0.000 2.222 37 V HA -0.395 3.725 4.120 -0.000 0.000 0.252 37 V C 2.414 178.464 176.094 -0.073 0.000 1.060 37 V CA 2.067 64.344 62.300 -0.039 0.000 1.027 37 V CB -0.673 31.132 31.823 -0.031 0.000 0.644 37 V HN 0.708 nan 8.190 nan 0.000 0.448 38 E N 0.272 120.427 120.200 -0.076 0.000 2.164 38 E HA -0.293 4.057 4.350 -0.000 0.000 0.206 38 E C 2.239 178.743 176.600 -0.160 0.000 1.032 38 E CA 2.111 58.450 56.400 -0.101 0.000 0.832 38 E CB -1.232 28.416 29.700 -0.085 0.000 0.742 38 E HN 0.510 nan 8.360 nan 0.000 0.460 39 V N 1.142 120.951 119.914 -0.175 0.000 2.331 39 V HA -0.125 3.995 4.120 -0.000 0.000 0.242 39 V C 2.560 178.438 176.094 -0.359 0.000 1.034 39 V CA 0.956 63.076 62.300 -0.301 0.000 1.027 39 V CB -0.324 31.330 31.823 -0.281 0.000 0.667 39 V HN 0.185 nan 8.190 nan 0.000 0.457 40 L N 0.111 121.232 121.223 -0.171 0.000 1.997 40 L HA -0.307 4.033 4.340 -0.000 0.000 0.216 40 L C 2.621 179.404 176.870 -0.145 0.000 1.074 40 L CA 2.516 57.313 54.840 -0.071 0.000 0.763 40 L CB -0.964 41.117 42.059 0.037 0.000 0.890 40 L HN 0.359 nan 8.230 nan 0.000 0.434 41 K N -0.063 120.258 120.400 -0.131 0.000 2.184 41 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 41 K C 2.296 178.795 176.600 -0.168 0.000 1.048 41 K CA 1.578 57.796 56.287 -0.116 0.000 0.931 41 K CB -0.072 32.363 32.500 -0.108 0.000 0.718 41 K HN 0.180 nan 8.250 nan 0.000 0.465 42 R N -0.367 119.934 120.500 -0.331 0.000 2.139 42 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 42 R C 1.975 178.070 176.300 -0.342 0.000 1.145 42 R CA 1.489 57.331 56.100 -0.429 0.000 0.976 42 R CB -0.454 29.412 30.300 -0.723 0.000 0.866 42 R HN 0.363 nan 8.270 nan 0.000 0.449 43 F N 0.265 120.188 119.950 -0.045 0.000 2.811 43 F HA 0.133 4.660 4.527 -0.000 0.000 0.301 43 F C 1.053 176.845 175.800 -0.013 0.000 1.151 43 F CA -0.336 57.652 58.000 -0.020 0.000 1.412 43 F CB 0.215 39.214 39.000 -0.002 0.000 1.113 43 F HN -0.166 nan 8.300 nan 0.000 0.579 44 L N -0.424 120.859 121.223 0.100 0.000 2.387 44 L HA 0.347 4.687 4.340 -0.000 0.000 0.266 44 L C 0.827 177.722 176.870 0.041 0.000 1.059 44 L CA -0.716 54.163 54.840 0.064 0.000 0.801 44 L CB 1.559 43.635 42.059 0.028 0.000 1.223 44 L HN 0.012 nan 8.230 nan 0.000 0.456 45 S N 0.035 115.757 115.700 0.037 0.000 2.495 45 S HA 0.174 4.644 4.470 -0.000 0.000 0.273 45 S C 0.529 175.139 174.600 0.016 0.000 1.156 45 S CA -0.516 57.700 58.200 0.027 0.000 1.032 45 S CB 0.484 63.702 63.200 0.030 0.000 1.160 45 S HN 0.560 nan 8.310 nan 0.000 0.489 46 E N 0.712 120.921 120.200 0.015 0.000 2.526 46 E HA 0.255 4.605 4.350 -0.000 0.000 0.198 46 E C -0.177 176.432 176.600 0.016 0.000 1.091 46 E CA 0.355 56.761 56.400 0.011 0.000 0.880 46 E CB -0.487 29.219 29.700 0.010 0.000 0.873 46 E HN 0.550 nan 8.360 nan 0.000 0.527 47 T N -2.085 112.482 114.554 0.021 0.000 2.841 47 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 47 T C 0.918 175.638 174.700 0.032 0.000 1.166 47 T CA -0.526 61.591 62.100 0.029 0.000 1.007 47 T CB 1.684 70.571 68.868 0.032 0.000 1.253 47 T HN -0.010 nan 8.240 nan 0.000 0.511 48 G N 0.861 109.686 108.800 0.043 0.000 3.028 48 G HA2 0.038 3.998 3.960 -0.000 0.000 0.205 48 G HA3 0.038 3.998 3.960 -0.000 0.000 0.205 48 G C 0.258 175.182 174.900 0.041 0.000 1.182 48 G CA 0.290 45.413 45.100 0.038 0.000 0.860 48 G HN 0.439 nan 8.290 nan 0.000 0.507 49 K N 0.409 120.835 120.400 0.044 0.000 2.249 49 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 49 K C 0.161 176.789 176.600 0.047 0.000 1.033 49 K CA -0.401 55.913 56.287 0.045 0.000 0.946 49 K CB 1.648 34.173 32.500 0.042 0.000 1.005 49 K HN 0.069 nan 8.250 nan 0.000 0.469 50 I N 4.892 125.489 120.570 0.046 0.000 2.517 50 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 50 I C 0.545 176.691 176.117 0.048 0.000 1.106 50 I CA -0.229 61.103 61.300 0.052 0.000 1.402 50 I CB 0.098 38.119 38.000 0.034 0.000 1.399 50 I HN 0.366 nan 8.210 nan 0.000 0.535 51 L N 8.376 129.641 121.223 0.071 0.000 2.506 51 L HA 0.091 4.431 4.340 -0.000 0.000 0.281 51 L C -1.962 174.926 176.870 0.029 0.000 1.228 51 L CA -1.271 53.606 54.840 0.061 0.000 0.850 51 L CB -0.254 41.866 42.059 0.102 0.000 1.110 51 L HN 0.329 nan 8.230 nan 0.000 0.496 52 P HA 0.140 nan 4.420 nan 0.000 0.275 52 P C 0.260 177.560 177.300 -0.001 0.000 1.270 52 P CA -0.441 62.663 63.100 0.007 0.000 0.791 52 P CB 0.500 32.207 31.700 0.012 0.000 1.089 53 R N 0.137 120.631 120.500 -0.010 0.000 2.115 53 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 53 R C 2.001 178.303 176.300 0.003 0.000 1.100 53 R CA 1.221 57.311 56.100 -0.016 0.000 0.980 53 R CB -0.364 29.923 30.300 -0.022 0.000 0.875 53 R HN 0.365 nan 8.270 nan 0.000 0.445 54 R N 0.211 120.717 120.500 0.010 0.000 2.200 54 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 54 R C 2.076 178.393 176.300 0.028 0.000 1.127 54 R CA 1.187 57.297 56.100 0.017 0.000 0.989 54 R CB -0.111 30.198 30.300 0.015 0.000 0.869 54 R HN 0.088 nan 8.270 nan 0.000 0.459 55 R N -0.653 119.868 120.500 0.035 0.000 2.051 55 R HA 0.076 4.416 4.340 -0.000 0.000 0.218 55 R C 2.395 178.748 176.300 0.089 0.000 1.188 55 R CA 1.765 57.900 56.100 0.058 0.000 0.992 55 R CB -1.470 28.867 30.300 0.061 0.000 0.883 55 R HN 0.402 nan 8.270 nan 0.000 0.444 56 T N -1.301 113.301 114.554 0.080 0.000 2.778 56 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 56 T C 1.636 176.384 174.700 0.079 0.000 1.050 56 T CA 1.849 64.000 62.100 0.085 0.000 1.137 56 T CB -0.549 68.227 68.868 -0.153 0.000 0.860 56 T HN 0.544 nan 8.240 nan 0.000 0.468 57 G N 1.097 109.921 108.800 0.039 0.000 2.168 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 57 G C 0.272 175.183 174.900 0.018 0.000 0.977 57 G CA 0.534 45.659 45.100 0.041 0.000 0.659 57 G HN 0.632 nan 8.290 nan 0.000 0.533 58 L N 0.037 121.241 121.223 -0.031 0.000 2.636 58 L HA 0.567 4.907 4.340 -0.000 0.000 0.163 58 L C 1.422 178.265 176.870 -0.046 0.000 1.052 58 L CA 0.659 55.463 54.840 -0.061 0.000 1.170 58 L CB 0.057 42.023 42.059 -0.155 0.000 1.864 58 L HN 0.687 nan 8.230 nan 0.000 0.472 59 S N -2.263 113.402 115.700 -0.058 0.000 2.537 59 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 59 S C 0.412 174.985 174.600 -0.045 0.000 1.142 59 S CA -0.344 57.831 58.200 -0.042 0.000 0.870 59 S CB 1.189 64.368 63.200 -0.035 0.000 1.112 59 S HN 0.809 nan 8.310 nan 0.000 0.466 60 G N 2.567 111.346 108.800 -0.034 0.000 2.830 60 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.230 60 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.230 60 G C 1.131 176.010 174.900 -0.035 0.000 1.172 60 G CA 1.796 46.877 45.100 -0.030 0.000 0.764 60 G HN 0.931 nan 8.290 nan 0.000 0.640 61 K N 0.474 120.854 120.400 -0.034 0.000 2.026 61 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 61 K C 2.585 179.157 176.600 -0.046 0.000 1.048 61 K CA 1.647 57.913 56.287 -0.035 0.000 0.929 61 K CB -0.206 32.274 32.500 -0.033 0.000 0.713 61 K HN 0.583 nan 8.250 nan 0.000 0.439 62 E N 0.378 120.543 120.200 -0.059 0.000 2.012 62 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 62 E C 2.213 178.760 176.600 -0.088 0.000 1.007 62 E CA 1.616 57.969 56.400 -0.079 0.000 0.816 62 E CB -0.195 29.448 29.700 -0.095 0.000 0.762 62 E HN 0.288 nan 8.360 nan 0.000 0.451 63 Q N 1.194 120.934 119.800 -0.100 0.000 2.133 63 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 63 Q C 2.072 178.028 176.000 -0.073 0.000 0.991 63 Q CA 1.868 57.604 55.803 -0.112 0.000 0.867 63 Q CB -0.133 28.550 28.738 -0.091 0.000 0.911 63 Q HN 0.100 nan 8.270 nan 0.000 0.417 64 R N -0.590 119.880 120.500 -0.050 0.000 2.152 64 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 64 R C 1.896 178.181 176.300 -0.023 0.000 1.117 64 R CA 1.406 57.487 56.100 -0.031 0.000 0.981 64 R CB -0.139 30.147 30.300 -0.024 0.000 0.870 64 R HN 0.402 nan 8.270 nan 0.000 0.451 65 I N -0.030 120.523 120.570 -0.028 0.000 2.270 65 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 65 I C 2.190 178.307 176.117 -0.000 0.000 1.080 65 I CA 0.298 61.592 61.300 -0.010 0.000 1.383 65 I CB -0.429 37.562 38.000 -0.014 0.000 1.097 65 I HN 0.142 nan 8.210 nan 0.000 0.420 66 L N 1.783 122.990 121.223 -0.026 0.000 2.011 66 L HA -0.338 4.002 4.340 -0.000 0.000 0.225 66 L C 2.591 179.466 176.870 0.009 0.000 1.084 66 L CA 2.467 57.295 54.840 -0.020 0.000 0.791 66 L CB -1.033 40.924 42.059 -0.169 0.000 0.898 66 L HN 0.291 nan 8.230 nan 0.000 0.440 67 A N -0.856 121.954 122.820 -0.017 0.000 1.859 67 A HA -0.373 3.947 4.320 -0.000 0.000 0.218 67 A C 2.398 179.991 177.584 0.014 0.000 1.209 67 A CA 2.681 54.718 52.037 -0.000 0.000 0.639 67 A CB -0.945 18.050 19.000 -0.008 0.000 0.835 67 A HN 0.526 nan 8.150 nan 0.000 0.450 68 K N -1.055 119.354 120.400 0.014 0.000 2.044 68 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 68 K C 2.148 178.768 176.600 0.032 0.000 1.049 68 K CA 2.300 58.597 56.287 0.018 0.000 0.927 68 K CB -0.847 31.663 32.500 0.017 0.000 0.713 68 K HN 0.519 nan 8.250 nan 0.000 0.443 69 T N 0.948 115.537 114.554 0.059 0.000 2.622 69 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 69 T C 1.786 176.537 174.700 0.085 0.000 1.047 69 T CA 1.829 63.992 62.100 0.105 0.000 1.159 69 T CB -0.321 68.626 68.868 0.131 0.000 0.863 69 T HN 0.177 nan 8.240 nan 0.000 0.422 70 I N 0.744 121.354 120.570 0.067 0.000 2.185 70 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 70 I C 2.542 178.640 176.117 -0.032 0.000 1.088 70 I CA 1.589 62.909 61.300 0.034 0.000 1.347 70 I CB -0.360 37.663 38.000 0.038 0.000 1.041 70 I HN 0.269 nan 8.210 nan 0.000 0.415 71 K N 0.357 120.741 120.400 -0.028 0.000 2.057 71 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 71 K C 2.255 178.810 176.600 -0.075 0.000 1.049 71 K CA 1.299 57.550 56.287 -0.061 0.000 0.931 71 K CB -0.150 32.346 32.500 -0.007 0.000 0.714 71 K HN 0.265 nan 8.250 nan 0.000 0.440 72 R N 0.415 120.889 120.500 -0.043 0.000 2.080 72 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 72 R C 2.445 178.716 176.300 -0.048 0.000 1.137 72 R CA 1.477 57.531 56.100 -0.077 0.000 0.943 72 R CB -0.541 29.679 30.300 -0.133 0.000 0.846 72 R HN 0.205 nan 8.270 nan 0.000 0.431 73 A N 1.515 124.343 122.820 0.014 0.000 1.892 73 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 73 A C 2.094 179.627 177.584 -0.085 0.000 1.188 73 A CA 1.467 53.516 52.037 0.021 0.000 0.631 73 A CB -0.492 18.526 19.000 0.029 0.000 0.822 73 A HN 0.206 nan 8.150 nan 0.000 0.447 74 R N -0.508 119.866 120.500 -0.211 0.000 2.115 74 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 74 R C 2.112 178.235 176.300 -0.295 0.000 1.133 74 R CA 1.901 57.706 56.100 -0.493 0.000 0.935 74 R CB -0.905 28.827 30.300 -0.947 0.000 0.853 74 R HN 0.644 nan 8.270 nan 0.000 0.433 75 I N 1.298 121.797 120.570 -0.119 0.000 2.264 75 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 75 I C 1.656 177.800 176.117 0.045 0.000 1.111 75 I CA 1.123 62.462 61.300 0.065 0.000 1.382 75 I CB -0.275 37.759 38.000 0.058 0.000 1.060 75 I HN 0.138 nan 8.210 nan 0.000 0.418 76 L N 1.677 122.904 121.223 0.008 0.000 2.855 76 L HA 0.127 4.467 4.340 -0.000 0.000 0.245 76 L C 1.304 178.193 176.870 0.033 0.000 1.276 76 L CA -0.073 54.785 54.840 0.030 0.000 1.118 76 L CB -1.147 40.943 42.059 0.053 0.000 1.444 76 L HN 0.425 nan 8.230 nan 0.000 0.440 77 G N 0.494 109.318 108.800 0.040 0.000 2.439 77 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.305 77 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.305 77 G C 0.856 175.766 174.900 0.017 0.000 0.966 77 G CA 0.650 45.776 45.100 0.043 0.000 0.890 77 G HN 0.541 nan 8.290 nan 0.000 0.513 78 L N -1.976 119.244 121.223 -0.005 0.000 2.556 78 L HA 0.450 4.790 4.340 -0.000 0.000 0.226 78 L C 1.127 177.979 176.870 -0.029 0.000 1.089 78 L CA 0.245 55.083 54.840 -0.004 0.000 0.864 78 L CB 0.204 42.274 42.059 0.018 0.000 1.067 78 L HN 0.190 nan 8.230 nan 0.000 0.477 79 L N 0.768 121.947 121.223 -0.074 0.000 2.401 79 L HA 0.466 4.806 4.340 -0.000 0.000 0.266 79 L C -2.452 174.331 176.870 -0.146 0.000 0.991 79 L CA -1.790 52.992 54.840 -0.097 0.000 0.818 79 L CB 2.810 44.804 42.059 -0.107 0.000 1.321 79 L HN -0.244 nan 8.230 nan 0.000 0.413 80 P HA 0.101 nan 4.420 nan 0.000 0.275 80 P C 0.078 177.346 177.300 -0.054 0.000 1.228 80 P CA -0.073 63.018 63.100 -0.015 0.000 0.786 80 P CB 0.820 32.535 31.700 0.025 0.000 0.927 81 F N 0.237 120.196 119.950 0.016 0.000 2.416 81 F HA 0.092 4.619 4.527 -0.000 0.000 0.296 81 F C 1.713 177.522 175.800 0.015 0.000 1.099 81 F CA 1.155 59.164 58.000 0.016 0.000 1.427 81 F CB 0.259 39.266 39.000 0.012 0.000 1.079 81 F HN 0.308 nan 8.300 nan 0.000 0.536 82 T N -0.791 113.886 114.554 0.206 0.000 2.840 82 T HA 0.424 4.774 4.350 -0.000 0.000 0.317 82 T C -1.491 173.257 174.700 0.080 0.000 1.401 82 T CA -0.640 61.530 62.100 0.118 0.000 1.028 82 T CB 1.507 70.438 68.868 0.104 0.000 1.317 82 T HN 0.026 nan 8.240 nan 0.000 0.495 83 E N 1.355 121.588 120.200 0.054 0.000 2.393 83 E HA 0.445 4.795 4.350 -0.000 0.000 0.273 83 E C -0.959 175.658 176.600 0.029 0.000 0.918 83 E CA -1.116 55.307 56.400 0.038 0.000 0.773 83 E CB 2.220 31.937 29.700 0.029 0.000 1.275 83 E HN 0.436 nan 8.360 nan 0.000 0.451 84 K N 1.166 121.580 120.400 0.023 0.000 2.270 84 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 84 K C -0.514 176.095 176.600 0.015 0.000 1.023 84 K CA -0.621 55.677 56.287 0.018 0.000 0.955 84 K CB 0.656 33.165 32.500 0.014 0.000 0.975 84 K HN 0.174 nan 8.250 nan 0.000 0.471 85 L N 3.762 124.993 121.223 0.013 0.000 2.305 85 L HA 0.189 4.529 4.340 -0.000 0.000 0.281 85 L C -0.309 176.566 176.870 0.009 0.000 1.085 85 L CA -0.023 54.824 54.840 0.011 0.000 0.813 85 L CB 1.093 43.159 42.059 0.012 0.000 1.157 85 L HN 0.410 nan 8.230 nan 0.000 0.436 86 V N 5.007 124.926 119.914 0.007 0.000 3.859 86 V HA 0.657 4.777 4.120 -0.000 0.000 0.277 86 V C 1.152 177.249 176.094 0.005 0.000 1.173 86 V CA -0.813 61.490 62.300 0.005 0.000 0.872 86 V CB 0.437 32.262 31.823 0.004 0.000 1.240 86 V HN 0.941 nan 8.190 nan 0.000 0.437 87 R N -0.144 120.358 120.500 0.003 0.000 3.878 87 R HA -0.254 4.086 4.340 -0.000 0.000 0.446 87 R C 0.479 176.781 176.300 0.003 0.000 0.241 87 R CA 1.569 57.670 56.100 0.003 0.000 1.411 87 R CB -1.422 28.880 30.300 0.003 0.000 1.019 87 R HN 0.983 nan 8.270 nan 0.000 0.555 88 K N 0.000 120.402 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543