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 3jrb_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.596 174.600 -0.007 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 8 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 9 D N 2.096 122.491 120.400 -0.008 0.000 2.217 9 D HA 0.459 5.109 4.640 0.017 0.000 0.243 9 D C 0.989 177.281 176.300 -0.013 0.000 1.054 9 D CA -0.025 53.969 54.000 -0.010 0.000 0.838 9 D CB 2.088 42.882 40.800 -0.009 0.000 1.162 9 D HN 0.264 nan 8.370 nan 0.000 0.472 10 V N 0.718 120.623 119.914 -0.015 0.000 3.052 10 V HA 0.194 4.324 4.120 0.017 0.000 0.254 10 V C 0.868 176.947 176.094 -0.025 0.000 1.100 10 V CA 0.516 62.803 62.300 -0.021 0.000 1.112 10 V CB -0.279 31.531 31.823 -0.022 0.000 0.738 10 V HN 0.328 nan 8.190 nan 0.000 0.469 11 L N 3.216 124.426 121.223 -0.022 0.000 2.283 11 L HA 0.645 4.995 4.340 0.017 0.000 0.281 11 L C -0.080 176.777 176.870 -0.021 0.000 1.033 11 L CA 0.175 55.000 54.840 -0.024 0.000 0.848 11 L CB 1.183 43.227 42.059 -0.024 0.000 1.226 11 L HN 0.487 nan 8.230 nan 0.000 0.429 12 T N 0.094 114.635 114.554 -0.021 0.000 2.900 12 T HA 0.728 5.088 4.350 0.017 0.000 0.303 12 T C -0.537 174.152 174.700 -0.018 0.000 1.142 12 T CA -0.808 61.282 62.100 -0.018 0.000 1.007 12 T CB 2.176 71.035 68.868 -0.015 0.000 1.156 12 T HN 0.202 nan 8.240 nan 0.000 0.490 13 V N -0.623 119.281 119.914 -0.015 0.000 2.769 13 V HA 0.854 4.984 4.120 0.017 0.000 0.312 13 V C -0.023 176.064 176.094 -0.012 0.000 1.061 13 V CA -0.887 61.404 62.300 -0.015 0.000 0.931 13 V CB 1.612 33.426 31.823 -0.015 0.000 1.010 13 V HN 1.123 nan 8.190 nan 0.000 0.433 14 S N 2.740 118.434 115.700 -0.011 0.000 2.593 14 S HA 0.664 5.144 4.470 0.017 0.000 0.269 14 S C 0.350 174.945 174.600 -0.007 0.000 1.334 14 S CA 0.130 58.325 58.200 -0.009 0.000 1.015 14 S CB 0.974 64.169 63.200 -0.008 0.000 0.912 14 S HN 1.498 nan 8.310 nan 0.000 0.541 15 T N -2.278 112.272 114.554 -0.006 0.000 2.816 15 T HA 0.711 5.071 4.350 0.017 0.000 0.299 15 T C -0.941 173.756 174.700 -0.004 0.000 1.230 15 T CA -0.894 61.203 62.100 -0.005 0.000 1.007 15 T CB 1.025 69.891 68.868 -0.004 0.000 1.289 15 T HN 0.958 nan 8.240 nan 0.000 0.508 16 V N 0.125 120.037 119.914 -0.003 0.000 2.686 16 V HA 0.761 4.891 4.120 0.017 0.000 0.306 16 V C -1.139 174.954 176.094 -0.002 0.000 1.065 16 V CA -1.150 61.148 62.300 -0.002 0.000 0.894 16 V CB 1.545 33.367 31.823 -0.002 0.000 1.004 16 V HN 1.026 nan 8.190 nan 0.000 0.424 17 N N 2.593 121.292 118.700 -0.002 0.000 2.476 17 N HA 0.352 5.102 4.740 0.017 0.000 0.276 17 N C 1.488 176.998 175.510 -0.001 0.000 1.204 17 N CA -0.128 52.921 53.050 -0.001 0.000 0.974 17 N CB 1.562 40.048 38.487 -0.001 0.000 1.204 17 N HN 0.905 nan 8.380 nan 0.000 0.543 18 S N 0.167 115.866 115.700 -0.001 0.000 2.374 18 S HA -0.246 4.235 4.470 0.017 0.000 0.227 18 S C 0.963 175.563 174.600 -0.001 0.000 1.037 18 S CA 1.124 59.323 58.200 -0.000 0.000 1.024 18 S CB -0.497 62.703 63.200 -0.000 0.000 0.861 18 S HN 0.589 nan 8.310 nan 0.000 0.456 19 Q N 0.970 120.769 119.800 -0.001 0.000 2.319 19 Q HA 0.057 4.408 4.340 0.017 0.000 0.217 19 Q C -0.473 175.527 176.000 -0.001 0.000 0.924 19 Q CA 0.420 56.223 55.803 -0.001 0.000 0.964 19 Q CB -0.660 28.078 28.738 -0.001 0.000 1.025 19 Q HN 0.546 nan 8.270 nan 0.000 0.465 20 D N 1.033 121.432 120.400 -0.001 0.000 2.792 20 D HA -0.188 4.462 4.640 0.017 0.000 0.231 20 D C -0.771 175.528 176.300 -0.001 0.000 1.160 20 D CA 1.035 55.035 54.000 -0.001 0.000 0.697 20 D CB -0.511 40.288 40.800 -0.001 0.000 1.070 20 D HN 0.402 nan 8.370 nan 0.000 0.426 21 Q N -0.196 119.603 119.800 -0.002 0.000 2.322 21 Q HA 0.455 4.805 4.340 0.017 0.000 0.256 21 Q C 0.003 176.002 176.000 -0.002 0.000 0.960 21 Q CA -0.604 55.198 55.803 -0.002 0.000 0.934 21 Q CB 1.758 30.495 28.738 -0.002 0.000 1.200 21 Q HN 0.051 nan 8.270 nan 0.000 0.435 22 V N 2.406 122.318 119.914 -0.003 0.000 2.881 22 V HA 0.425 4.555 4.120 0.017 0.000 0.303 22 V C 0.299 176.391 176.094 -0.004 0.000 1.070 22 V CA 0.168 62.466 62.300 -0.003 0.000 1.074 22 V CB 1.615 33.436 31.823 -0.004 0.000 1.012 22 V HN 0.874 nan 8.190 nan 0.000 0.482 23 T N 2.851 117.402 114.554 -0.004 0.000 3.289 23 T HA 0.325 4.685 4.350 0.017 0.000 0.370 23 T C -1.099 173.598 174.700 -0.005 0.000 1.546 23 T CA -0.618 61.480 62.100 -0.004 0.000 1.144 23 T CB 1.592 70.457 68.868 -0.004 0.000 1.379 23 T HN 0.617 nan 8.240 nan 0.000 0.478 24 Q N 2.355 122.152 119.800 -0.006 0.000 2.256 24 Q HA 0.735 5.085 4.340 0.017 0.000 0.232 24 Q C -0.633 175.363 176.000 -0.007 0.000 0.965 24 Q CA -0.240 55.559 55.803 -0.007 0.000 0.908 24 Q CB 0.896 29.629 28.738 -0.008 0.000 1.209 24 Q HN 0.793 nan 8.270 nan 0.000 0.489 25 K N 0.356 120.752 120.400 -0.008 0.000 2.578 25 K HA 0.542 4.873 4.320 0.017 0.000 0.269 25 K C -2.955 173.640 176.600 -0.009 0.000 0.941 25 K CA -1.819 54.463 56.287 -0.007 0.000 0.847 25 K CB 1.637 34.133 32.500 -0.006 0.000 1.397 25 K HN 0.280 nan 8.250 nan 0.000 0.422 26 P HA -0.007 nan 4.420 nan 0.000 0.270 26 P C 0.445 177.739 177.300 -0.010 0.000 1.223 26 P CA -0.650 62.444 63.100 -0.009 0.000 0.785 26 P CB 0.476 32.172 31.700 -0.007 0.000 0.923 27 L N 3.126 124.341 121.223 -0.013 0.000 2.156 27 L HA -0.099 4.251 4.340 0.017 0.000 0.208 27 L C 2.333 179.196 176.870 -0.012 0.000 1.095 27 L CA 1.576 56.407 54.840 -0.015 0.000 0.770 27 L CB -0.979 41.068 42.059 -0.020 0.000 0.914 27 L HN 0.296 nan 8.230 nan 0.000 0.439 28 R N -1.210 119.284 120.500 -0.009 0.000 2.159 28 R HA -0.167 4.183 4.340 0.017 0.000 0.237 28 R C 1.367 177.666 176.300 -0.001 0.000 1.131 28 R CA 1.753 57.850 56.100 -0.005 0.000 0.982 28 R CB -0.962 29.337 30.300 -0.002 0.000 0.868 28 R HN 0.277 nan 8.270 nan 0.000 0.453 29 D N 0.520 120.918 120.400 -0.002 0.000 2.224 29 D HA -0.040 4.610 4.640 0.017 0.000 0.205 29 D C 1.622 177.923 176.300 0.002 0.000 0.965 29 D CA 1.358 55.358 54.000 -0.000 0.000 0.852 29 D CB 0.078 40.877 40.800 -0.002 0.000 0.947 29 D HN 0.261 nan 8.370 nan 0.000 0.494 30 S N -0.333 115.367 115.700 -0.001 0.000 2.345 30 S HA -0.078 4.402 4.470 0.017 0.000 0.219 30 S C 2.337 176.940 174.600 0.004 0.000 1.031 30 S CA 0.482 58.681 58.200 -0.001 0.000 0.984 30 S CB -0.327 62.867 63.200 -0.009 0.000 0.874 30 S HN 0.069 nan 8.310 nan 0.000 0.451 31 V N 2.307 122.220 119.914 -0.001 0.000 2.317 31 V HA -0.280 3.850 4.120 0.017 0.000 0.251 31 V C 2.411 178.522 176.094 0.027 0.000 1.065 31 V CA 1.966 64.269 62.300 0.005 0.000 1.049 31 V CB -0.631 31.190 31.823 -0.004 0.000 0.651 31 V HN 0.398 nan 8.190 nan 0.000 0.450 32 K N -0.430 119.984 120.400 0.023 0.000 2.009 32 K HA -0.276 4.054 4.320 0.017 0.000 0.210 32 K C 2.393 179.020 176.600 0.045 0.000 1.049 32 K CA 2.077 58.383 56.287 0.031 0.000 0.929 32 K CB -0.235 32.274 32.500 0.014 0.000 0.714 32 K HN 0.541 nan 8.250 nan 0.000 0.440 33 Q N 0.021 119.841 119.800 0.034 0.000 2.030 33 Q HA -0.243 4.107 4.340 0.017 0.000 0.204 33 Q C 1.876 177.915 176.000 0.065 0.000 0.986 33 Q CA 1.859 57.687 55.803 0.041 0.000 0.843 33 Q CB -0.270 28.483 28.738 0.025 0.000 0.904 33 Q HN 0.401 nan 8.270 nan 0.000 0.420 34 A N 1.021 123.872 122.820 0.052 0.000 1.873 34 A HA -0.290 4.040 4.320 0.017 0.000 0.219 34 A C 2.071 179.728 177.584 0.121 0.000 1.269 34 A CA 2.118 54.187 52.037 0.053 0.000 0.671 34 A CB -1.306 17.703 19.000 0.015 0.000 0.842 34 A HN 0.496 nan 8.150 nan 0.000 0.460 35 L N -1.095 120.229 121.223 0.168 0.000 1.956 35 L HA -0.278 4.072 4.340 0.017 0.000 0.216 35 L C 2.678 179.820 176.870 0.453 0.000 1.073 35 L CA 2.049 57.102 54.840 0.354 0.000 0.762 35 L CB -0.650 41.639 42.059 0.384 0.000 0.889 35 L HN 0.388 nan 8.230 nan 0.000 0.433 36 K N -0.014 120.536 120.400 0.250 0.000 2.081 36 K HA -0.354 3.976 4.320 0.017 0.000 0.222 36 K C 1.856 178.594 176.600 0.230 0.000 1.055 36 K CA 2.480 58.866 56.287 0.164 0.000 0.954 36 K CB -0.916 31.626 32.500 0.071 0.000 0.732 36 K HN 0.460 nan 8.250 nan 0.000 0.458 37 N N -0.339 118.472 118.700 0.185 0.000 2.104 37 N HA -0.217 4.533 4.740 0.017 0.000 0.190 37 N C 1.991 177.630 175.510 0.215 0.000 1.024 37 N CA 1.197 54.343 53.050 0.160 0.000 0.853 37 N CB -0.139 38.416 38.487 0.114 0.000 1.008 37 N HN 0.201 nan 8.380 nan 0.000 0.424 38 Y N 1.208 121.563 120.300 0.092 0.000 2.053 38 Y HA -0.235 4.323 4.550 0.014 0.000 0.277 38 Y C 1.888 177.780 175.900 -0.014 0.000 1.159 38 Y CA 1.666 59.762 58.100 -0.007 0.000 1.125 38 Y CB -1.058 37.339 38.460 -0.104 0.000 0.969 38 Y HN 0.021 nan 8.280 nan 0.000 0.492 39 F N 0.093 120.012 119.950 -0.052 0.000 2.069 39 F HA -0.203 4.332 4.527 0.013 0.000 0.298 39 F C 2.776 178.515 175.800 -0.102 0.000 1.113 39 F CA 1.716 59.620 58.000 -0.160 0.000 1.214 39 F CB -1.446 37.512 39.000 -0.070 0.000 0.978 39 F HN 0.124 nan 8.300 nan 0.000 0.474 40 A N -0.617 122.317 122.820 0.191 0.000 1.969 40 A HA -0.387 3.943 4.320 0.017 0.000 0.223 40 A C 2.034 179.643 177.584 0.041 0.000 1.218 40 A CA 2.500 54.592 52.037 0.091 0.000 0.667 40 A CB -0.996 18.053 19.000 0.082 0.000 0.826 40 A HN 0.444 nan 8.150 nan 0.000 0.472 41 Q N -0.371 119.441 119.800 0.020 0.000 1.922 41 Q HA 0.118 4.468 4.340 0.017 0.000 0.201 41 Q C 0.651 176.622 176.000 -0.049 0.000 0.979 41 Q CA 1.148 56.950 55.803 -0.001 0.000 0.841 41 Q CB -0.578 28.181 28.738 0.035 0.000 0.903 41 Q HN 0.710 nan 8.270 nan 0.000 0.431 42 L N 1.184 122.324 121.223 -0.138 0.000 2.615 42 L HA 0.050 4.400 4.340 0.017 0.000 0.271 42 L C 0.825 177.644 176.870 -0.085 0.000 1.183 42 L CA 0.051 54.807 54.840 -0.140 0.000 0.933 42 L CB -0.119 41.785 42.059 -0.258 0.000 1.199 42 L HN 0.193 nan 8.230 nan 0.000 0.487 43 N N 3.386 122.058 118.700 -0.047 0.000 2.004 43 N HA -0.101 4.649 4.740 0.017 0.000 0.196 43 N C 1.257 176.750 175.510 -0.029 0.000 1.064 43 N CA 1.477 54.512 53.050 -0.026 0.000 0.855 43 N CB -0.058 38.419 38.487 -0.016 0.000 1.056 43 N HN 0.910 nan 8.380 nan 0.000 0.423 44 G N -0.010 108.770 108.800 -0.032 0.000 3.839 44 G HA2 0.135 4.105 3.960 0.017 0.000 0.286 44 G HA3 0.135 4.105 3.960 0.017 0.000 0.286 44 G C -0.552 174.327 174.900 -0.035 0.000 1.005 44 G CA -0.255 44.829 45.100 -0.026 0.000 0.824 44 G HN 0.203 nan 8.290 nan 0.000 0.489 45 Q N 2.613 122.377 119.800 -0.059 0.000 2.314 45 Q HA 0.244 4.594 4.340 0.017 0.000 0.257 45 Q C -0.533 175.429 176.000 -0.064 0.000 0.975 45 Q CA -0.745 55.026 55.803 -0.054 0.000 0.933 45 Q CB 1.423 30.127 28.738 -0.057 0.000 1.195 45 Q HN 0.480 nan 8.270 nan 0.000 0.426 46 D N 1.435 121.813 120.400 -0.036 0.000 2.548 46 D HA -0.052 4.598 4.640 0.017 0.000 0.231 46 D C -0.394 175.881 176.300 -0.041 0.000 1.142 46 D CA 0.074 54.056 54.000 -0.029 0.000 0.866 46 D CB 0.601 41.396 40.800 -0.009 0.000 1.190 46 D HN 0.069 nan 8.370 nan 0.000 0.469 47 V N 2.696 122.584 119.914 -0.043 0.000 2.370 47 V HA 0.076 4.206 4.120 0.017 0.000 0.279 47 V C 1.181 177.284 176.094 0.015 0.000 1.029 47 V CA -0.711 61.570 62.300 -0.032 0.000 0.870 47 V CB 0.870 32.646 31.823 -0.077 0.000 0.984 47 V HN 0.542 nan 8.190 nan 0.000 0.451 48 N N 2.821 121.540 118.700 0.032 0.000 2.245 48 N HA 0.016 4.766 4.740 0.017 0.000 0.185 48 N C 0.166 175.708 175.510 0.053 0.000 1.036 48 N CA 0.933 54.005 53.050 0.037 0.000 0.857 48 N CB 0.476 38.982 38.487 0.032 0.000 1.015 48 N HN 0.693 nan 8.380 nan 0.000 0.436 49 D N 0.570 121.008 120.400 0.064 0.000 2.400 49 D HA 0.124 4.774 4.640 0.017 0.000 0.272 49 D C 0.212 176.563 176.300 0.085 0.000 1.220 49 D CA -0.258 53.788 54.000 0.077 0.000 0.897 49 D CB 1.328 42.166 40.800 0.064 0.000 1.134 49 D HN 0.101 nan 8.370 nan 0.000 0.507 50 L N 1.252 122.540 121.223 0.108 0.000 2.249 50 L HA 0.054 4.404 4.340 0.017 0.000 0.207 50 L C 1.757 178.681 176.870 0.091 0.000 1.090 50 L CA 1.210 56.109 54.840 0.099 0.000 0.802 50 L CB -0.352 41.785 42.059 0.130 0.000 0.947 50 L HN 0.328 nan 8.230 nan 0.000 0.453 51 Y N 0.597 120.921 120.300 0.041 0.000 2.130 51 Y HA -0.184 4.370 4.550 0.008 0.000 0.287 51 Y C 2.034 177.952 175.900 0.030 0.000 1.124 51 Y CA 1.746 59.868 58.100 0.037 0.000 1.118 51 Y CB 0.088 38.570 38.460 0.036 0.000 0.994 51 Y HN 0.165 nan 8.280 nan 0.000 0.497 52 E N 0.238 120.595 120.200 0.261 0.000 2.505 52 E HA -0.027 4.333 4.350 0.017 0.000 0.197 52 E C 1.242 177.876 176.600 0.056 0.000 1.111 52 E CA 0.283 56.788 56.400 0.174 0.000 0.887 52 E CB -0.111 29.700 29.700 0.185 0.000 0.913 52 E HN 0.513 nan 8.360 nan 0.000 0.517 53 L N -1.515 119.706 121.223 -0.004 0.000 2.296 53 L HA 0.040 4.390 4.340 0.017 0.000 0.193 53 L C 1.862 178.673 176.870 -0.100 0.000 1.123 53 L CA 0.802 55.614 54.840 -0.046 0.000 0.805 53 L CB -0.530 41.487 42.059 -0.071 0.000 1.004 53 L HN -0.034 nan 8.230 nan 0.000 0.478 54 V N 0.271 120.096 119.914 -0.147 0.000 2.332 54 V HA -0.287 3.843 4.120 0.017 0.000 0.248 54 V C 2.606 178.586 176.094 -0.191 0.000 1.055 54 V CA 1.913 64.111 62.300 -0.171 0.000 1.038 54 V CB -0.613 31.108 31.823 -0.170 0.000 0.651 54 V HN 0.527 nan 8.190 nan 0.000 0.450 55 L N 0.907 121.970 121.223 -0.267 0.000 1.991 55 L HA -0.259 4.091 4.340 0.017 0.000 0.221 55 L C 2.459 179.270 176.870 -0.098 0.000 1.079 55 L CA 2.791 57.508 54.840 -0.205 0.000 0.778 55 L CB -1.039 40.903 42.059 -0.195 0.000 0.893 55 L HN 0.278 nan 8.230 nan 0.000 0.437 56 A N -1.563 121.235 122.820 -0.036 0.000 2.019 56 A HA -0.223 4.107 4.320 0.017 0.000 0.219 56 A C 2.171 179.643 177.584 -0.187 0.000 1.164 56 A CA 1.670 53.695 52.037 -0.020 0.000 0.644 56 A CB -0.587 18.495 19.000 0.137 0.000 0.805 56 A HN 0.577 nan 8.150 nan 0.000 0.449 57 E N -1.072 119.040 120.200 -0.147 0.000 2.489 57 E HA 0.128 4.488 4.350 0.017 0.000 0.193 57 E C 1.018 177.526 176.600 -0.155 0.000 1.057 57 E CA 0.495 56.803 56.400 -0.154 0.000 0.866 57 E CB 0.207 29.828 29.700 -0.132 0.000 0.916 57 E HN 0.286 nan 8.360 nan 0.000 0.500 58 V N -0.387 119.432 119.914 -0.159 0.000 3.572 58 V HA 0.087 4.217 4.120 0.017 0.000 0.260 58 V C 1.636 177.644 176.094 -0.144 0.000 1.324 58 V CA 0.287 62.507 62.300 -0.134 0.000 1.068 58 V CB 0.285 32.044 31.823 -0.106 0.000 0.837 58 V HN 0.156 nan 8.190 nan 0.000 0.450 59 E N 0.491 120.579 120.200 -0.187 0.000 2.046 59 E HA -0.206 4.154 4.350 0.017 0.000 0.190 59 E C 2.150 178.568 176.600 -0.304 0.000 0.982 59 E CA 1.162 57.446 56.400 -0.192 0.000 0.800 59 E CB -0.058 29.578 29.700 -0.106 0.000 0.756 59 E HN 0.616 nan 8.360 nan 0.000 0.449 60 Q N 0.138 119.617 119.800 -0.535 0.000 2.096 60 Q HA -0.179 4.171 4.340 0.017 0.000 0.208 60 Q C -0.663 175.220 176.000 -0.195 0.000 0.993 60 Q CA 1.957 57.505 55.803 -0.426 0.000 0.862 60 Q CB -0.920 27.557 28.738 -0.436 0.000 0.915 60 Q HN 0.297 nan 8.270 nan 0.000 0.416 61 P HA -0.140 nan 4.420 nan 0.000 0.215 61 P C 1.388 178.646 177.300 -0.070 0.000 1.157 61 P CA 0.752 63.795 63.100 -0.095 0.000 0.856 61 P CB -0.147 31.500 31.700 -0.088 0.000 0.786 62 L N -0.866 120.312 121.223 -0.074 0.000 2.043 62 L HA -0.174 4.177 4.340 0.017 0.000 0.212 62 L C 2.202 179.057 176.870 -0.026 0.000 1.075 62 L CA 1.857 56.669 54.840 -0.046 0.000 0.752 62 L CB -1.548 40.486 42.059 -0.041 0.000 0.891 62 L HN -0.152 nan 8.230 nan 0.000 0.432 63 L N -0.726 120.478 121.223 -0.032 0.000 1.993 63 L HA -0.181 4.169 4.340 0.017 0.000 0.206 63 L C 2.366 179.238 176.870 0.004 0.000 1.074 63 L CA 1.674 56.515 54.840 0.002 0.000 0.746 63 L CB -0.858 41.212 42.059 0.018 0.000 0.896 63 L HN 0.296 nan 8.230 nan 0.000 0.435 64 D N -0.519 119.871 120.400 -0.015 0.000 2.191 64 D HA -0.268 4.382 4.640 0.017 0.000 0.195 64 D C 2.082 178.387 176.300 0.009 0.000 1.003 64 D CA 1.775 55.772 54.000 -0.006 0.000 0.867 64 D CB 0.114 40.900 40.800 -0.024 0.000 0.926 64 D HN 0.128 nan 8.370 nan 0.000 0.450 65 M N -0.333 119.270 119.600 0.005 0.000 2.466 65 M HA 0.057 4.547 4.480 0.017 0.000 0.265 65 M C 2.022 178.354 176.300 0.054 0.000 1.122 65 M CA 0.508 55.820 55.300 0.020 0.000 1.157 65 M CB 0.078 32.674 32.600 -0.007 0.000 1.352 65 M HN 0.150 nan 8.290 nan 0.000 0.464 66 V N -2.679 117.262 119.914 0.046 0.000 3.646 66 V HA 0.049 4.179 4.120 0.017 0.000 0.277 66 V C 1.726 177.880 176.094 0.100 0.000 1.274 66 V CA 0.404 62.755 62.300 0.083 0.000 1.164 66 V CB -0.429 31.424 31.823 0.049 0.000 0.926 66 V HN 0.222 nan 8.190 nan 0.000 0.442 67 M N -0.227 119.417 119.600 0.073 0.000 2.556 67 M HA 0.100 4.590 4.480 0.017 0.000 0.259 67 M C 2.204 178.542 176.300 0.062 0.000 1.175 67 M CA 1.516 56.852 55.300 0.059 0.000 1.202 67 M CB -0.869 31.754 32.600 0.039 0.000 1.298 67 M HN 0.457 nan 8.290 nan 0.000 0.492 68 Q N -0.106 119.733 119.800 0.065 0.000 2.156 68 Q HA -0.264 4.086 4.340 0.017 0.000 0.211 68 Q C 1.853 177.908 176.000 0.092 0.000 0.995 68 Q CA 2.196 58.037 55.803 0.064 0.000 0.877 68 Q CB -0.308 28.469 28.738 0.064 0.000 0.920 68 Q HN 0.498 nan 8.270 nan 0.000 0.416 69 Y N -0.387 119.912 120.300 -0.003 0.000 2.516 69 Y HA -0.031 4.530 4.550 0.018 0.000 0.291 69 Y C 1.787 177.686 175.900 -0.001 0.000 1.131 69 Y CA 1.533 59.631 58.100 -0.002 0.000 1.281 69 Y CB 0.173 38.631 38.460 -0.003 0.000 1.013 69 Y HN 0.232 nan 8.280 nan 0.000 0.554 70 T N -3.018 111.515 114.554 -0.036 0.000 3.134 70 T HA 0.205 4.565 4.350 0.017 0.000 0.260 70 T C 0.866 175.520 174.700 -0.077 0.000 1.027 70 T CA 0.116 62.160 62.100 -0.094 0.000 0.913 70 T CB -0.194 68.679 68.868 0.007 0.000 1.046 70 T HN 0.210 nan 8.240 nan 0.000 0.553 71 R N 0.324 120.784 120.500 -0.066 0.000 3.758 71 R HA -0.157 4.193 4.340 0.017 0.000 0.299 71 R C 1.106 177.394 176.300 -0.020 0.000 1.182 71 R CA 1.158 57.232 56.100 -0.044 0.000 0.809 71 R CB -1.973 28.293 30.300 -0.058 0.000 1.249 71 R HN 1.288 nan 8.270 nan 0.000 0.497 72 G N -0.850 107.946 108.800 -0.006 0.000 2.136 72 G HA2 -0.368 3.602 3.960 0.017 0.000 0.242 72 G HA3 -0.368 3.602 3.960 0.017 0.000 0.242 72 G C -0.248 174.654 174.900 0.003 0.000 0.989 72 G CA 0.109 45.211 45.100 0.004 0.000 0.682 72 G HN 0.563 nan 8.290 nan 0.000 0.522 73 N N 0.939 119.638 118.700 -0.001 0.000 2.555 73 N HA 0.258 5.008 4.740 0.017 0.000 0.244 73 N C 1.589 177.106 175.510 0.011 0.000 1.114 73 N CA 0.039 53.089 53.050 0.000 0.000 0.963 73 N CB 0.201 38.682 38.487 -0.010 0.000 1.276 73 N HN 0.577 nan 8.380 nan 0.000 0.510 74 Q N 0.871 120.678 119.800 0.013 0.000 2.217 74 Q HA -0.175 4.175 4.340 0.017 0.000 0.209 74 Q C 0.939 176.950 176.000 0.019 0.000 0.988 74 Q CA 2.033 57.847 55.803 0.019 0.000 0.878 74 Q CB 0.143 28.891 28.738 0.016 0.000 0.909 74 Q HN 0.623 nan 8.270 nan 0.000 0.424 75 T N 0.217 114.779 114.554 0.014 0.000 2.732 75 T HA -0.076 4.284 4.350 0.017 0.000 0.261 75 T C 1.694 176.406 174.700 0.020 0.000 1.040 75 T CA 0.877 62.986 62.100 0.015 0.000 1.145 75 T CB -0.112 68.762 68.868 0.010 0.000 0.866 75 T HN 0.272 nan 8.240 nan 0.000 0.427 76 R N 1.401 121.912 120.500 0.019 0.000 2.073 76 R HA 0.055 4.405 4.340 0.017 0.000 0.234 76 R C 2.899 179.225 176.300 0.043 0.000 1.134 76 R CA 1.138 57.255 56.100 0.028 0.000 0.952 76 R CB -0.916 29.398 30.300 0.022 0.000 0.850 76 R HN 0.387 nan 8.270 nan 0.000 0.433 77 A N 1.980 124.826 122.820 0.044 0.000 1.900 77 A HA -0.348 3.982 4.320 0.017 0.000 0.225 77 A C 2.475 180.086 177.584 0.045 0.000 1.414 77 A CA 2.800 54.868 52.037 0.052 0.000 0.702 77 A CB -1.125 17.901 19.000 0.042 0.000 0.845 77 A HN 0.484 nan 8.150 nan 0.000 0.478 78 A N -0.927 121.914 122.820 0.035 0.000 1.902 78 A HA 0.017 4.347 4.320 0.017 0.000 0.217 78 A C 2.201 179.803 177.584 0.030 0.000 1.181 78 A CA 1.577 53.632 52.037 0.031 0.000 0.623 78 A CB -0.652 18.363 19.000 0.026 0.000 0.818 78 A HN 0.565 nan 8.150 nan 0.000 0.443 79 L N -1.265 119.976 121.223 0.030 0.000 2.079 79 L HA -0.228 4.122 4.340 0.017 0.000 0.210 79 L C 2.880 179.770 176.870 0.032 0.000 1.081 79 L CA 1.501 56.358 54.840 0.028 0.000 0.752 79 L CB -0.603 41.473 42.059 0.028 0.000 0.896 79 L HN 0.415 nan 8.230 nan 0.000 0.433 80 M N -0.785 118.841 119.600 0.042 0.000 2.067 80 M HA -0.221 4.269 4.480 0.017 0.000 0.260 80 M C 2.332 178.648 176.300 0.027 0.000 1.069 80 M CA 1.918 57.244 55.300 0.043 0.000 1.117 80 M CB -0.246 32.394 32.600 0.066 0.000 1.334 80 M HN 0.252 nan 8.290 nan 0.000 0.407 81 M N -0.591 119.026 119.600 0.028 0.000 2.549 81 M HA 0.006 4.496 4.480 0.017 0.000 0.260 81 M C 1.165 177.477 176.300 0.021 0.000 1.076 81 M CA 0.978 56.291 55.300 0.022 0.000 1.090 81 M CB -0.505 32.111 32.600 0.027 0.000 1.418 81 M HN 0.629 nan 8.290 nan 0.000 0.486 82 G N 2.569 111.381 108.800 0.022 0.000 2.179 82 G HA2 -0.261 3.709 3.960 0.017 0.000 0.257 82 G HA3 -0.261 3.709 3.960 0.017 0.000 0.257 82 G C 0.129 175.041 174.900 0.020 0.000 1.010 82 G CA 0.750 45.862 45.100 0.019 0.000 0.736 82 G HN 0.636 nan 8.290 nan 0.000 0.513 83 I N -3.824 116.760 120.570 0.023 0.000 3.170 83 I HA 0.601 4.781 4.170 0.017 0.000 0.312 83 I C 0.189 176.319 176.117 0.022 0.000 1.085 83 I CA -1.611 59.703 61.300 0.024 0.000 0.999 83 I CB 1.559 39.576 38.000 0.029 0.000 1.233 83 I HN -0.007 nan 8.210 nan 0.000 0.467 84 N N 1.446 120.158 118.700 0.021 0.000 2.497 84 N HA 0.154 4.904 4.740 0.017 0.000 0.271 84 N C 0.686 176.207 175.510 0.018 0.000 1.142 84 N CA -0.187 52.873 53.050 0.017 0.000 0.965 84 N CB 1.098 39.594 38.487 0.015 0.000 1.077 84 N HN 0.623 nan 8.380 nan 0.000 0.462 85 R N 2.127 122.637 120.500 0.016 0.000 2.198 85 R HA -0.224 4.126 4.340 0.017 0.000 0.258 85 R C 1.797 178.106 176.300 0.014 0.000 1.173 85 R CA 2.154 58.264 56.100 0.016 0.000 0.991 85 R CB -0.300 30.007 30.300 0.012 0.000 0.879 85 R HN 0.709 nan 8.270 nan 0.000 0.460 86 G N -0.351 108.456 108.800 0.012 0.000 2.456 86 G HA2 -0.255 3.715 3.960 0.017 0.000 0.213 86 G HA3 -0.255 3.715 3.960 0.017 0.000 0.213 86 G C 1.404 176.311 174.900 0.011 0.000 1.215 86 G CA 1.079 46.185 45.100 0.010 0.000 0.805 86 G HN 0.462 nan 8.290 nan 0.000 0.537 87 T N -0.050 114.512 114.554 0.013 0.000 2.869 87 T HA -0.167 4.193 4.350 0.017 0.000 0.270 87 T C 2.267 176.981 174.700 0.023 0.000 1.082 87 T CA 1.529 63.638 62.100 0.016 0.000 1.123 87 T CB -0.246 68.634 68.868 0.019 0.000 0.856 87 T HN 0.101 nan 8.240 nan 0.000 0.499 88 L N 1.260 122.498 121.223 0.026 0.000 2.027 88 L HA 0.139 4.489 4.340 0.017 0.000 0.206 88 L C 2.721 179.609 176.870 0.030 0.000 1.074 88 L CA 1.469 56.329 54.840 0.034 0.000 0.745 88 L CB -0.716 41.363 42.059 0.032 0.000 0.898 88 L HN 0.171 nan 8.230 nan 0.000 0.433 89 R N -0.246 120.266 120.500 0.020 0.000 2.081 89 R HA -0.191 4.159 4.340 0.017 0.000 0.235 89 R C 2.314 178.617 176.300 0.005 0.000 1.131 89 R CA 1.546 57.654 56.100 0.014 0.000 0.960 89 R CB -0.473 29.832 30.300 0.009 0.000 0.856 89 R HN 0.415 nan 8.270 nan 0.000 0.436 90 K N 1.659 122.058 120.400 -0.001 0.000 2.001 90 K HA -0.196 4.134 4.320 0.017 0.000 0.214 90 K C 1.893 178.472 176.600 -0.034 0.000 1.050 90 K CA 1.686 57.962 56.287 -0.019 0.000 0.934 90 K CB -0.008 32.482 32.500 -0.017 0.000 0.718 90 K HN 0.024 nan 8.250 nan 0.000 0.443 91 K N 0.440 120.837 120.400 -0.004 0.000 2.211 91 K HA -0.136 4.194 4.320 0.017 0.000 0.204 91 K C 2.164 178.801 176.600 0.063 0.000 1.047 91 K CA 1.149 57.446 56.287 0.017 0.000 0.935 91 K CB -0.091 32.470 32.500 0.103 0.000 0.728 91 K HN 0.188 nan 8.250 nan 0.000 0.452 92 L N 0.870 122.127 121.223 0.056 0.000 2.007 92 L HA -0.164 4.186 4.340 0.017 0.000 0.205 92 L C 2.420 179.306 176.870 0.026 0.000 1.073 92 L CA 1.173 56.056 54.840 0.071 0.000 0.744 92 L CB -0.412 41.677 42.059 0.051 0.000 0.898 92 L HN -0.010 nan 8.230 nan 0.000 0.435 93 K N 0.532 120.926 120.400 -0.011 0.000 2.052 93 K HA -0.312 4.018 4.320 0.017 0.000 0.215 93 K C 2.142 178.688 176.600 -0.090 0.000 1.053 93 K CA 1.838 58.103 56.287 -0.036 0.000 0.934 93 K CB -0.375 32.100 32.500 -0.040 0.000 0.717 93 K HN 0.225 nan 8.250 nan 0.000 0.450 94 K N -0.110 120.175 120.400 -0.192 0.000 2.044 94 K HA -0.197 4.133 4.320 0.017 0.000 0.210 94 K C 1.658 177.985 176.600 -0.455 0.000 1.049 94 K CA 1.805 57.855 56.287 -0.395 0.000 0.927 94 K CB -0.112 31.991 32.500 -0.661 0.000 0.713 94 K HN 0.162 nan 8.250 nan 0.000 0.443 95 Y N -0.322 119.977 120.300 -0.000 0.000 2.457 95 Y HA 0.272 4.830 4.550 0.014 0.000 0.263 95 Y C 0.771 176.669 175.900 -0.003 0.000 1.164 95 Y CA 0.075 58.173 58.100 -0.003 0.000 1.274 95 Y CB 0.499 38.956 38.460 -0.005 0.000 1.097 95 Y HN 0.249 nan 8.280 nan 0.000 0.523 96 G N 1.363 110.204 108.800 0.069 0.000 2.374 96 G HA2 -0.295 3.675 3.960 0.017 0.000 0.289 96 G HA3 -0.295 3.675 3.960 0.017 0.000 0.289 96 G C 0.315 175.253 174.900 0.064 0.000 1.004 96 G CA 0.650 45.780 45.100 0.049 0.000 1.292 96 G HN 0.476 nan 8.290 nan 0.000 0.502 97 M N -0.267 119.373 119.600 0.066 0.000 2.296 97 M HA 0.138 4.628 4.480 0.017 0.000 0.291 97 M C 1.457 177.779 176.300 0.037 0.000 1.013 97 M CA 0.365 55.699 55.300 0.055 0.000 1.089 97 M CB 0.321 32.964 32.600 0.071 0.000 1.677 97 M HN 0.670 nan 8.290 nan 0.000 0.584 98 N N 0.000 118.719 118.700 0.031 0.000 1.763 98 N HA 0.000 4.750 4.740 0.017 0.000 0.220 98 N CA 0.000 53.063 53.050 0.023 0.000 0.885 98 N CB 0.000 38.498 38.487 0.019 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667