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 3ge8_1_G DATA FIRST_RESID 2 DATA SEQUENCE SAFPVHAAFE KDFLVQLVVV DLNDSMDQVA EKVAYHCVNR RVAPREGVMR DATA SEQUENCE VRKHRSTELF PRDMTIAESG LNPTEVIDVV FE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.218 58.200 0.029 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 A N 0.844 123.695 122.820 0.052 0.000 2.567 3 A HA 0.529 4.848 4.320 -0.002 0.000 0.240 3 A C -0.515 177.146 177.584 0.129 0.000 1.053 3 A CA 0.219 52.293 52.037 0.062 0.000 0.755 3 A CB -0.687 18.323 19.000 0.015 0.000 0.978 3 A HN 1.471 nan 8.150 nan 0.000 0.507 4 F N 5.500 125.422 119.950 -0.046 0.000 2.716 4 F HA 0.470 4.996 4.527 -0.002 0.000 0.354 4 F C -2.494 173.265 175.800 -0.068 0.000 1.168 4 F CA -2.402 55.566 58.000 -0.052 0.000 1.045 4 F CB 2.300 41.269 39.000 -0.051 0.000 1.311 4 F HN 0.372 nan 8.300 nan 0.000 0.477 5 P HA 0.224 nan 4.420 nan 0.000 0.276 5 P C -0.900 176.201 177.300 -0.331 0.000 1.243 5 P CA 0.039 62.981 63.100 -0.264 0.000 0.768 5 P CB 1.463 32.989 31.700 -0.290 0.000 0.856 6 V N 1.362 121.163 119.914 -0.189 0.000 3.046 6 V HA 0.589 4.708 4.120 -0.002 0.000 0.316 6 V C -0.483 175.399 176.094 -0.353 0.000 1.104 6 V CA -0.810 61.389 62.300 -0.168 0.000 1.006 6 V CB 1.985 33.853 31.823 0.074 0.000 1.058 6 V HN 0.463 nan 8.190 nan 0.000 0.440 7 H N 1.774 120.835 119.070 -0.014 0.000 2.504 7 H HA 0.807 5.362 4.556 -0.002 0.000 0.322 7 H C -0.081 175.236 175.328 -0.018 0.000 1.055 7 H CA 0.272 56.297 56.048 -0.039 0.000 1.231 7 H CB 1.674 31.391 29.762 -0.076 0.000 1.417 7 H HN 1.117 nan 8.280 nan 0.000 0.472 8 A N 2.412 125.281 122.820 0.081 0.000 2.371 8 A HA 0.711 5.030 4.320 -0.002 0.000 0.311 8 A C -0.626 177.007 177.584 0.082 0.000 1.068 8 A CA -0.658 51.431 52.037 0.085 0.000 0.744 8 A CB 1.220 20.283 19.000 0.105 0.000 1.239 8 A HN 0.730 nan 8.150 nan 0.000 0.435 9 A N 1.776 124.650 122.820 0.089 0.000 2.287 9 A HA 0.674 4.993 4.320 -0.002 0.000 0.317 9 A C -0.864 176.807 177.584 0.145 0.000 1.220 9 A CA -0.368 51.729 52.037 0.100 0.000 0.835 9 A CB 0.208 19.263 19.000 0.092 0.000 1.180 9 A HN 1.019 nan 8.150 nan 0.000 0.500 10 F N 1.783 121.760 119.950 0.046 0.000 2.385 10 F HA 0.342 4.868 4.527 -0.002 0.000 0.336 10 F C 0.897 176.750 175.800 0.088 0.000 1.100 10 F CA -0.275 57.764 58.000 0.065 0.000 1.116 10 F CB 0.948 39.995 39.000 0.078 0.000 1.166 10 F HN 0.720 nan 8.300 nan 0.000 0.511 11 E N 5.814 125.921 120.200 -0.154 0.000 2.493 11 E HA -0.019 4.330 4.350 -0.002 0.000 0.255 11 E C -0.042 176.737 176.600 0.297 0.000 0.999 11 E CA 0.514 56.944 56.400 0.051 0.000 0.934 11 E CB 0.149 29.847 29.700 -0.004 0.000 0.940 11 E HN 0.739 nan 8.360 nan 0.000 0.473 12 K N 1.678 122.208 120.400 0.217 0.000 3.604 12 K HA -0.171 4.148 4.320 -0.002 0.000 0.271 12 K C -0.065 176.670 176.600 0.224 0.000 1.180 12 K CA 1.010 57.421 56.287 0.207 0.000 1.017 12 K CB -1.180 31.446 32.500 0.210 0.000 1.292 12 K HN 0.620 nan 8.250 nan 0.000 0.501 13 D N 0.504 121.064 120.400 0.265 0.000 2.369 13 D HA 0.124 4.763 4.640 -0.002 0.000 0.241 13 D C 1.054 177.486 176.300 0.221 0.000 1.271 13 D CA 0.022 54.166 54.000 0.241 0.000 0.942 13 D CB 0.286 41.208 40.800 0.204 0.000 1.129 13 D HN 0.135 nan 8.370 nan 0.000 0.476 14 F N -0.082 119.919 119.950 0.085 0.000 2.695 14 F HA 0.314 4.841 4.527 -0.000 0.000 0.303 14 F C 0.007 175.844 175.800 0.062 0.000 1.091 14 F CA -0.429 57.610 58.000 0.065 0.000 1.300 14 F CB -0.038 38.990 39.000 0.047 0.000 1.071 14 F HN 0.219 nan 8.300 nan 0.000 0.578 15 L N -1.276 119.605 121.223 -0.570 0.000 2.801 15 L HA 0.828 5.167 4.340 -0.002 0.000 0.264 15 L C -1.853 174.853 176.870 -0.273 0.000 1.086 15 L CA -1.270 53.223 54.840 -0.580 0.000 0.920 15 L CB 2.003 43.387 42.059 -1.124 0.000 1.529 15 L HN -0.315 nan 8.230 nan 0.000 0.399 16 V N 1.010 120.800 119.914 -0.207 0.000 2.495 16 V HA 0.580 4.699 4.120 -0.002 0.000 0.298 16 V C -0.569 175.480 176.094 -0.074 0.000 1.031 16 V CA -0.318 61.924 62.300 -0.097 0.000 0.871 16 V CB 1.441 33.209 31.823 -0.093 0.000 0.988 16 V HN 0.789 nan 8.190 nan 0.000 0.432 17 Q N 2.204 121.992 119.800 -0.020 0.000 2.387 17 Q HA 0.603 4.942 4.340 -0.002 0.000 0.273 17 Q C -1.080 174.921 176.000 0.001 0.000 1.089 17 Q CA -1.109 54.680 55.803 -0.023 0.000 0.824 17 Q CB 2.979 31.681 28.738 -0.060 0.000 1.367 17 Q HN 0.662 nan 8.270 nan 0.000 0.443 18 L N 1.848 123.056 121.223 -0.026 0.000 2.410 18 L HA 0.301 4.640 4.340 -0.002 0.000 0.273 18 L C -1.332 175.442 176.870 -0.160 0.000 1.144 18 L CA 0.237 55.010 54.840 -0.111 0.000 0.863 18 L CB 0.726 42.730 42.059 -0.091 0.000 1.140 18 L HN 0.364 nan 8.230 nan 0.000 0.463 19 V N 6.026 125.853 119.914 -0.145 0.000 2.525 19 V HA 0.358 4.477 4.120 -0.002 0.000 0.299 19 V C -0.439 175.625 176.094 -0.050 0.000 1.034 19 V CA -0.750 61.496 62.300 -0.089 0.000 0.863 19 V CB 1.830 33.659 31.823 0.010 0.000 0.999 19 V HN 0.521 nan 8.190 nan 0.000 0.423 20 V N 6.258 126.154 119.914 -0.031 0.000 2.385 20 V HA 0.468 4.587 4.120 -0.002 0.000 0.269 20 V C 0.316 176.433 176.094 0.039 0.000 1.043 20 V CA -0.237 62.058 62.300 -0.008 0.000 0.906 20 V CB 1.294 33.104 31.823 -0.023 0.000 0.995 20 V HN 0.752 nan 8.190 nan 0.000 0.467 21 V N 1.780 121.748 119.914 0.090 0.000 3.267 21 V HA 0.725 4.844 4.120 -0.002 0.000 0.314 21 V C -0.443 175.706 176.094 0.093 0.000 1.169 21 V CA -0.864 61.485 62.300 0.081 0.000 1.040 21 V CB 2.028 33.895 31.823 0.074 0.000 1.174 21 V HN 0.711 nan 8.190 nan 0.000 0.460 22 D N -0.915 119.503 120.400 0.031 0.000 2.217 22 D HA 0.407 5.046 4.640 -0.002 0.000 0.248 22 D C 0.681 176.943 176.300 -0.064 0.000 1.008 22 D CA -0.669 53.340 54.000 0.015 0.000 0.914 22 D CB 1.716 42.510 40.800 -0.010 0.000 1.182 22 D HN 0.567 nan 8.370 nan 0.000 0.451 23 L N 2.958 124.152 121.223 -0.048 0.000 2.129 23 L HA -0.120 4.219 4.340 -0.002 0.000 0.212 23 L C 0.698 177.458 176.870 -0.183 0.000 1.087 23 L CA 2.008 56.759 54.840 -0.148 0.000 0.757 23 L CB -0.669 41.368 42.059 -0.036 0.000 0.896 23 L HN 0.546 nan 8.230 nan 0.000 0.434 24 N N -1.489 117.142 118.700 -0.116 0.000 2.214 24 N HA 0.068 4.807 4.740 -0.002 0.000 0.214 24 N C -0.547 174.903 175.510 -0.101 0.000 1.132 24 N CA -0.306 52.680 53.050 -0.107 0.000 0.856 24 N CB 0.204 38.650 38.487 -0.069 0.000 1.020 24 N HN 0.193 nan 8.380 nan 0.000 0.509 25 D N 1.414 121.747 120.400 -0.112 0.000 2.458 25 D HA -0.016 4.623 4.640 -0.002 0.000 0.243 25 D C 0.531 176.763 176.300 -0.113 0.000 1.146 25 D CA 0.300 54.244 54.000 -0.094 0.000 0.877 25 D CB 0.752 41.502 40.800 -0.083 0.000 1.176 25 D HN 0.240 nan 8.370 nan 0.000 0.461 26 S N 2.438 118.090 115.700 -0.081 0.000 2.589 26 S HA 0.031 4.500 4.470 -0.002 0.000 0.265 26 S C 1.562 176.118 174.600 -0.073 0.000 1.342 26 S CA -0.701 57.452 58.200 -0.078 0.000 1.005 26 S CB 0.841 64.012 63.200 -0.048 0.000 0.909 26 S HN 0.286 nan 8.310 nan 0.000 0.555 27 M N 1.097 120.656 119.600 -0.069 0.000 2.108 27 M HA -0.111 4.368 4.480 -0.002 0.000 0.261 27 M C 1.503 177.796 176.300 -0.012 0.000 1.066 27 M CA 1.466 56.744 55.300 -0.036 0.000 1.107 27 M CB -1.887 30.715 32.600 0.003 0.000 1.356 27 M HN 0.719 nan 8.290 nan 0.000 0.406 28 D N 0.195 120.589 120.400 -0.011 0.000 2.116 28 D HA -0.179 4.459 4.640 -0.002 0.000 0.193 28 D C 2.168 178.473 176.300 0.007 0.000 0.998 28 D CA 1.251 55.250 54.000 -0.001 0.000 0.836 28 D CB -0.210 40.590 40.800 0.001 0.000 0.951 28 D HN 0.505 nan 8.370 nan 0.000 0.449 29 Q N -0.128 119.670 119.800 -0.003 0.000 2.123 29 Q HA -0.055 4.284 4.340 -0.002 0.000 0.199 29 Q C 2.392 178.400 176.000 0.012 0.000 0.966 29 Q CA 0.538 56.341 55.803 0.001 0.000 0.845 29 Q CB 0.164 28.892 28.738 -0.016 0.000 0.907 29 Q HN 0.148 nan 8.270 nan 0.000 0.439 30 V N 1.213 121.129 119.914 0.003 0.000 2.233 30 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 30 V C 2.348 178.480 176.094 0.063 0.000 1.050 30 V CA 2.007 64.322 62.300 0.025 0.000 1.010 30 V CB -1.104 30.721 31.823 0.004 0.000 0.637 30 V HN 0.417 nan 8.190 nan 0.000 0.444 31 A N -0.471 122.380 122.820 0.052 0.000 1.917 31 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 31 A C 2.191 179.854 177.584 0.132 0.000 1.182 31 A CA 2.031 54.112 52.037 0.072 0.000 0.633 31 A CB -0.482 18.519 19.000 0.002 0.000 0.819 31 A HN 0.571 nan 8.150 nan 0.000 0.448 32 E N 0.074 120.333 120.200 0.097 0.000 2.072 32 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 32 E C 1.980 178.656 176.600 0.126 0.000 0.985 32 E CA 1.180 57.646 56.400 0.110 0.000 0.801 32 E CB -0.349 29.396 29.700 0.075 0.000 0.750 32 E HN 0.675 nan 8.360 nan 0.000 0.452 33 K N 0.597 121.060 120.400 0.104 0.000 2.103 33 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 33 K C 2.242 178.979 176.600 0.229 0.000 1.048 33 K CA 1.096 57.452 56.287 0.116 0.000 0.930 33 K CB -0.086 32.459 32.500 0.076 0.000 0.716 33 K HN -0.028 nan 8.250 nan 0.000 0.444 34 V N 1.408 121.459 119.914 0.228 0.000 2.283 34 V HA -0.215 3.904 4.120 -0.002 0.000 0.243 34 V C 2.416 178.654 176.094 0.239 0.000 1.039 34 V CA 1.860 64.332 62.300 0.285 0.000 1.016 34 V CB -0.815 31.183 31.823 0.292 0.000 0.650 34 V HN 0.325 nan 8.190 nan 0.000 0.449 35 A N -0.488 122.451 122.820 0.199 0.000 1.971 35 A HA -0.374 3.945 4.320 -0.002 0.000 0.222 35 A C 2.146 179.679 177.584 -0.085 0.000 1.182 35 A CA 2.646 54.653 52.037 -0.049 0.000 0.649 35 A CB -1.056 18.006 19.000 0.104 0.000 0.818 35 A HN 0.714 nan 8.150 nan 0.000 0.458 36 Y N 0.086 120.324 120.300 -0.103 0.000 2.151 36 Y HA -0.277 4.272 4.550 -0.001 0.000 0.284 36 Y C 2.154 177.876 175.900 -0.297 0.000 1.166 36 Y CA 2.425 60.392 58.100 -0.223 0.000 1.163 36 Y CB -0.198 38.087 38.460 -0.293 0.000 0.974 36 Y HN 0.536 nan 8.280 nan 0.000 0.511 37 H N -2.044 117.055 119.070 0.049 0.000 2.524 37 H HA 0.117 4.672 4.556 -0.002 0.000 0.280 37 H C 1.106 176.379 175.328 -0.092 0.000 1.018 37 H CA 0.742 56.787 56.048 -0.004 0.000 1.165 37 H CB 0.184 30.005 29.762 0.098 0.000 1.411 37 H HN 0.505 nan 8.280 nan 0.000 0.569 38 C N -0.532 118.691 119.300 -0.130 0.000 3.108 38 C HA 0.212 4.671 4.460 -0.002 0.000 0.459 38 C C 0.580 175.405 174.990 -0.276 0.000 1.439 38 C CA -0.074 58.818 59.018 -0.210 0.000 2.376 38 C CB -0.115 27.383 27.740 -0.403 0.000 2.844 38 C HN 0.022 nan 8.230 nan 0.000 0.516 39 V N 4.449 124.119 119.914 -0.407 0.000 2.655 39 V HA 0.245 4.364 4.120 -0.002 0.000 0.300 39 V C 0.602 176.596 176.094 -0.166 0.000 1.044 39 V CA 1.207 63.344 62.300 -0.272 0.000 1.095 39 V CB 0.676 32.359 31.823 -0.233 0.000 0.952 39 V HN 0.695 nan 8.190 nan 0.000 0.485 40 N N 2.753 121.393 118.700 -0.101 0.000 2.815 40 N HA -0.215 4.524 4.740 -0.002 0.000 0.247 40 N C 1.143 176.601 175.510 -0.086 0.000 1.030 40 N CA 1.814 54.815 53.050 -0.083 0.000 0.881 40 N CB -0.545 37.889 38.487 -0.089 0.000 1.134 40 N HN 0.773 nan 8.380 nan 0.000 0.582 41 R N -0.059 120.389 120.500 -0.087 0.000 2.144 41 R HA 0.279 4.618 4.340 -0.002 0.000 0.195 41 R C 1.385 177.680 176.300 -0.008 0.000 1.077 41 R CA 0.552 56.621 56.100 -0.052 0.000 1.120 41 R CB 0.294 30.560 30.300 -0.057 0.000 1.060 41 R HN 0.069 nan 8.270 nan 0.000 0.520 42 R N -0.219 120.287 120.500 0.011 0.000 2.541 42 R HA 0.303 4.642 4.340 -0.002 0.000 0.332 42 R C -0.855 175.480 176.300 0.059 0.000 0.951 42 R CA -0.007 56.127 56.100 0.057 0.000 1.136 42 R CB 2.059 32.451 30.300 0.154 0.000 1.449 42 R HN -0.099 nan 8.270 nan 0.000 0.531 43 V N 1.609 121.535 119.914 0.020 0.000 2.482 43 V HA 0.445 4.564 4.120 -0.002 0.000 0.295 43 V C -0.027 176.078 176.094 0.018 0.000 1.026 43 V CA -1.291 61.034 62.300 0.043 0.000 0.856 43 V CB 1.556 33.410 31.823 0.051 0.000 1.001 43 V HN 0.280 nan 8.190 nan 0.000 0.424 44 A N 8.129 130.968 122.820 0.031 0.000 2.584 44 A HA 0.381 4.700 4.320 -0.002 0.000 0.239 44 A C -1.845 175.749 177.584 0.016 0.000 1.043 44 A CA -0.224 51.821 52.037 0.012 0.000 0.756 44 A CB -0.449 18.554 19.000 0.005 0.000 0.963 44 A HN 0.634 nan 8.150 nan 0.000 0.511 45 P HA 0.389 nan 4.420 nan 0.000 0.272 45 P C -0.433 176.851 177.300 -0.026 0.000 1.223 45 P CA -0.014 63.096 63.100 0.016 0.000 0.784 45 P CB 0.617 32.325 31.700 0.013 0.000 0.923 46 R N -0.614 119.850 120.500 -0.061 0.000 2.752 46 R HA 0.563 4.902 4.340 -0.002 0.000 0.271 46 R C -0.812 175.402 176.300 -0.142 0.000 1.026 46 R CA -1.042 54.959 56.100 -0.165 0.000 0.901 46 R CB 1.016 31.109 30.300 -0.346 0.000 1.243 46 R HN 0.176 nan 8.270 nan 0.000 0.463 47 E N 0.088 120.209 120.200 -0.132 0.000 2.283 47 E HA 0.571 4.920 4.350 -0.002 0.000 0.271 47 E C 0.206 176.777 176.600 -0.049 0.000 1.031 47 E CA 0.327 56.701 56.400 -0.042 0.000 0.868 47 E CB 1.678 31.367 29.700 -0.019 0.000 1.094 47 E HN 0.874 nan 8.360 nan 0.000 0.401 48 G N -0.238 108.626 108.800 0.106 0.000 2.343 48 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.465 48 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.465 48 G C -1.423 173.699 174.900 0.369 0.000 1.282 48 G CA -0.763 44.464 45.100 0.211 0.000 0.996 48 G HN 0.339 nan 8.290 nan 0.000 0.521 49 V N 1.293 121.405 119.914 0.331 0.000 2.417 49 V HA 0.586 4.705 4.120 -0.002 0.000 0.291 49 V C 0.808 176.891 176.094 -0.018 0.000 1.024 49 V CA -0.460 61.935 62.300 0.159 0.000 0.861 49 V CB 1.518 33.390 31.823 0.081 0.000 0.985 49 V HN 0.692 nan 8.190 nan 0.000 0.436 50 M N 6.081 125.559 119.600 -0.205 0.000 2.188 50 M HA 0.443 4.922 4.480 -0.002 0.000 0.354 50 M C -0.157 175.991 176.300 -0.253 0.000 1.342 50 M CA -0.034 54.962 55.300 -0.507 0.000 1.117 50 M CB 0.500 32.839 32.600 -0.435 0.000 1.670 50 M HN 0.469 nan 8.290 nan 0.000 0.466 51 R N 2.154 122.494 120.500 -0.268 0.000 2.711 51 R HA 0.710 5.049 4.340 -0.002 0.000 0.284 51 R C -1.141 175.088 176.300 -0.120 0.000 0.968 51 R CA -0.877 55.143 56.100 -0.134 0.000 0.924 51 R CB 1.668 31.910 30.300 -0.096 0.000 1.162 51 R HN 0.461 nan 8.270 nan 0.000 0.465 52 V N 3.505 123.412 119.914 -0.011 0.000 2.435 52 V HA 0.591 4.710 4.120 -0.002 0.000 0.290 52 V C 0.242 176.387 176.094 0.084 0.000 1.030 52 V CA -0.771 61.570 62.300 0.068 0.000 0.881 52 V CB 1.634 33.551 31.823 0.157 0.000 0.983 52 V HN 0.739 nan 8.190 nan 0.000 0.445 53 R N 2.621 123.115 120.500 -0.010 0.000 2.774 53 R HA 0.641 4.980 4.340 -0.002 0.000 0.272 53 R C -0.993 175.250 176.300 -0.095 0.000 1.000 53 R CA -1.142 54.809 56.100 -0.250 0.000 0.906 53 R CB 1.898 32.051 30.300 -0.244 0.000 1.227 53 R HN 0.429 nan 8.270 nan 0.000 0.468 54 K N 1.324 121.597 120.400 -0.212 0.000 2.485 54 K HA -0.055 4.264 4.320 -0.002 0.000 0.277 54 K C -0.203 176.413 176.600 0.028 0.000 0.990 54 K CA 0.065 56.361 56.287 0.015 0.000 0.994 54 K CB 0.119 32.620 32.500 0.002 0.000 0.906 54 K HN 0.515 nan 8.250 nan 0.000 0.488 55 H N 3.610 122.683 119.070 0.006 0.000 3.216 55 H HA -0.117 4.438 4.556 -0.002 0.000 0.283 55 H C 0.320 175.634 175.328 -0.023 0.000 0.921 55 H CA 1.462 57.508 56.048 -0.003 0.000 1.419 55 H CB 0.072 29.845 29.762 0.018 0.000 1.460 55 H HN 0.623 nan 8.280 nan 0.000 0.553 56 R N 1.302 121.564 120.500 -0.397 0.000 3.603 56 R HA -0.211 4.128 4.340 -0.002 0.000 0.479 56 R C 0.498 176.686 176.300 -0.186 0.000 0.745 56 R CA 1.029 56.911 56.100 -0.363 0.000 1.476 56 R CB -1.942 28.100 30.300 -0.430 0.000 2.147 56 R HN 0.610 nan 8.270 nan 0.000 0.447 57 S N 0.300 115.910 115.700 -0.150 0.000 2.600 57 S HA 0.229 4.698 4.470 -0.002 0.000 0.265 57 S C 1.412 175.935 174.600 -0.128 0.000 1.325 57 S CA 0.685 58.809 58.200 -0.127 0.000 1.002 57 S CB 1.273 64.390 63.200 -0.139 0.000 0.921 57 S HN 0.315 nan 8.310 nan 0.000 0.554 58 T N -0.086 114.401 114.554 -0.113 0.000 3.054 58 T HA 0.316 4.665 4.350 -0.002 0.000 0.255 58 T C -0.284 174.351 174.700 -0.109 0.000 1.035 58 T CA -0.342 61.700 62.100 -0.098 0.000 0.941 58 T CB -0.020 68.805 68.868 -0.071 0.000 1.026 58 T HN 0.507 nan 8.240 nan 0.000 0.533 59 E N 2.105 122.218 120.200 -0.145 0.000 2.156 59 E HA 0.492 4.841 4.350 -0.002 0.000 0.279 59 E C -0.396 176.049 176.600 -0.257 0.000 0.965 59 E CA -0.573 55.729 56.400 -0.163 0.000 0.789 59 E CB 1.743 31.356 29.700 -0.146 0.000 1.098 59 E HN 0.437 nan 8.360 nan 0.000 0.397 60 L N 2.489 123.598 121.223 -0.190 0.000 2.371 60 L HA 0.325 4.664 4.340 -0.002 0.000 0.272 60 L C 0.319 177.093 176.870 -0.160 0.000 1.124 60 L CA -0.690 54.034 54.840 -0.193 0.000 0.816 60 L CB 0.118 42.124 42.059 -0.089 0.000 1.129 60 L HN 0.322 nan 8.230 nan 0.000 0.448 61 F N 1.916 121.847 119.950 -0.031 0.000 2.471 61 F HA 0.237 4.763 4.527 -0.002 0.000 0.353 61 F C -1.611 174.170 175.800 -0.032 0.000 1.113 61 F CA -2.107 55.875 58.000 -0.030 0.000 1.262 61 F CB -0.463 38.517 39.000 -0.034 0.000 1.146 61 F HN 0.258 nan 8.300 nan 0.000 0.578 62 P HA 0.061 nan 4.420 nan 0.000 0.264 62 P C 0.454 177.790 177.300 0.059 0.000 1.183 62 P CA 0.175 63.326 63.100 0.085 0.000 0.763 62 P CB 0.478 32.212 31.700 0.056 0.000 0.807 63 R N 2.065 122.586 120.500 0.035 0.000 2.103 63 R HA -0.158 4.181 4.340 -0.002 0.000 0.242 63 R C 0.840 177.141 176.300 0.001 0.000 1.142 63 R CA 1.551 57.662 56.100 0.018 0.000 0.960 63 R CB -0.387 29.919 30.300 0.010 0.000 0.858 63 R HN 0.538 nan 8.270 nan 0.000 0.439 64 D N 0.063 120.462 120.400 -0.002 0.000 2.340 64 D HA -0.006 4.633 4.640 -0.002 0.000 0.220 64 D C 0.671 176.950 176.300 -0.036 0.000 1.039 64 D CA 0.179 54.168 54.000 -0.017 0.000 0.866 64 D CB 0.106 40.899 40.800 -0.012 0.000 0.913 64 D HN 0.195 nan 8.370 nan 0.000 0.523 65 M N 1.771 121.347 119.600 -0.039 0.000 2.245 65 M HA 0.030 4.508 4.480 -0.002 0.000 0.344 65 M C 0.444 176.665 176.300 -0.132 0.000 1.170 65 M CA 0.156 55.407 55.300 -0.081 0.000 1.135 65 M CB 0.772 33.322 32.600 -0.084 0.000 1.574 65 M HN -0.070 nan 8.290 nan 0.000 0.452 66 T N 1.693 116.155 114.554 -0.153 0.000 2.881 66 T HA 0.289 4.638 4.350 -0.002 0.000 0.278 66 T C 1.321 175.844 174.700 -0.295 0.000 0.982 66 T CA -1.087 60.899 62.100 -0.190 0.000 0.989 66 T CB 0.876 69.651 68.868 -0.155 0.000 1.058 66 T HN 0.631 nan 8.240 nan 0.000 0.529 67 I N 1.011 121.370 120.570 -0.352 0.000 2.179 67 I HA -0.113 4.056 4.170 -0.002 0.000 0.242 67 I C 2.978 178.798 176.117 -0.494 0.000 1.088 67 I CA 1.852 62.831 61.300 -0.536 0.000 1.357 67 I CB -1.898 35.663 38.000 -0.731 0.000 1.051 67 I HN 0.914 nan 8.210 nan 0.000 0.409 68 A N 0.569 123.176 122.820 -0.355 0.000 1.883 68 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 68 A C 2.194 179.671 177.584 -0.179 0.000 1.186 68 A CA 1.815 53.715 52.037 -0.228 0.000 0.624 68 A CB -0.682 18.230 19.000 -0.147 0.000 0.822 68 A HN 0.504 nan 8.150 nan 0.000 0.444 69 E N 0.218 120.312 120.200 -0.177 0.000 2.208 69 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 69 E C 2.139 178.643 176.600 -0.160 0.000 0.988 69 E CA 1.067 57.386 56.400 -0.134 0.000 0.828 69 E CB -0.159 29.475 29.700 -0.112 0.000 0.763 69 E HN 0.781 nan 8.360 nan 0.000 0.478 70 S N -0.331 115.205 115.700 -0.273 0.000 2.474 70 S HA -0.023 4.446 4.470 -0.002 0.000 0.235 70 S C 1.902 176.379 174.600 -0.204 0.000 0.997 70 S CA 0.713 58.681 58.200 -0.386 0.000 0.949 70 S CB -0.236 62.465 63.200 -0.832 0.000 0.766 70 S HN 0.413 nan 8.310 nan 0.000 0.517 71 G N 0.958 109.686 108.800 -0.120 0.000 2.257 71 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.267 71 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.267 71 G C 0.137 175.063 174.900 0.042 0.000 0.984 71 G CA 0.400 45.490 45.100 -0.016 0.000 0.626 71 G HN 0.603 nan 8.290 nan 0.000 0.540 72 L N 1.078 122.315 121.223 0.022 0.000 2.628 72 L HA 0.043 4.382 4.340 -0.002 0.000 0.292 72 L C 0.606 177.651 176.870 0.293 0.000 1.250 72 L CA 0.124 55.061 54.840 0.161 0.000 0.892 72 L CB 0.129 42.284 42.059 0.160 0.000 1.138 72 L HN 0.247 nan 8.230 nan 0.000 0.502 73 N N 3.528 122.375 118.700 0.245 0.000 2.508 73 N HA 0.353 5.092 4.740 -0.002 0.000 0.285 73 N C -2.413 173.098 175.510 0.002 0.000 1.144 73 N CA -1.562 51.589 53.050 0.169 0.000 0.978 73 N CB 0.849 39.378 38.487 0.071 0.000 1.180 73 N HN 0.261 nan 8.380 nan 0.000 0.484 74 P HA -0.043 nan 4.420 nan 0.000 0.264 74 P C 0.564 177.645 177.300 -0.364 0.000 1.183 74 P CA 0.836 63.440 63.100 -0.826 0.000 0.763 74 P CB 0.121 31.445 31.700 -0.627 0.000 0.807 75 T N -1.695 112.644 114.554 -0.358 0.000 6.386 75 T HA -0.243 4.106 4.350 -0.002 0.000 0.278 75 T C 0.236 174.972 174.700 0.060 0.000 2.163 75 T CA 0.940 62.956 62.100 -0.140 0.000 3.541 75 T CB -2.502 66.358 68.868 -0.014 0.000 1.383 75 T HN 0.525 nan 8.240 nan 0.000 1.186 76 E N 0.246 120.461 120.200 0.024 0.000 2.409 76 E HA 0.453 4.802 4.350 -0.002 0.000 0.257 76 E C 0.269 176.951 176.600 0.138 0.000 1.150 76 E CA -0.192 56.271 56.400 0.105 0.000 0.942 76 E CB 0.873 30.652 29.700 0.132 0.000 0.979 76 E HN 0.366 nan 8.360 nan 0.000 0.447 77 V N 3.168 123.153 119.914 0.120 0.000 2.439 77 V HA 0.345 4.464 4.120 -0.002 0.000 0.282 77 V C 0.216 176.389 176.094 0.132 0.000 1.039 77 V CA -0.337 62.014 62.300 0.084 0.000 0.913 77 V CB 0.563 32.331 31.823 -0.092 0.000 0.983 77 V HN 0.444 nan 8.190 nan 0.000 0.460 78 I N 0.455 121.105 120.570 0.133 0.000 2.892 78 I HA 0.780 4.949 4.170 -0.002 0.000 0.306 78 I C -1.183 175.020 176.117 0.143 0.000 1.078 78 I CA -0.804 60.595 61.300 0.165 0.000 1.032 78 I CB 2.538 40.648 38.000 0.183 0.000 1.229 78 I HN 0.319 nan 8.210 nan 0.000 0.435 79 D N 3.786 124.255 120.400 0.116 0.000 2.192 79 D HA 0.479 5.118 4.640 -0.002 0.000 0.246 79 D C -0.671 175.611 176.300 -0.031 0.000 1.042 79 D CA -0.268 53.768 54.000 0.059 0.000 0.847 79 D CB 2.723 43.541 40.800 0.031 0.000 1.186 79 D HN 0.313 nan 8.370 nan 0.000 0.461 80 V N 2.541 122.382 119.914 -0.122 0.000 2.328 80 V HA 0.431 4.549 4.120 -0.002 0.000 0.278 80 V C 0.287 176.035 176.094 -0.578 0.000 1.021 80 V CA -0.563 61.550 62.300 -0.311 0.000 0.838 80 V CB 1.201 32.850 31.823 -0.290 0.000 0.999 80 V HN 0.454 nan 8.190 nan 0.000 0.447 81 V N 2.409 122.047 119.914 -0.459 0.000 3.141 81 V HA 0.734 4.853 4.120 -0.002 0.000 0.312 81 V C -1.108 174.751 176.094 -0.392 0.000 1.157 81 V CA -0.980 61.104 62.300 -0.360 0.000 1.041 81 V CB 2.368 34.098 31.823 -0.155 0.000 1.071 81 V HN 0.439 nan 8.190 nan 0.000 0.441 82 F N 0.827 120.697 119.950 -0.133 0.000 2.425 82 F HA 0.580 5.107 4.527 -0.002 0.000 0.331 82 F C 1.057 176.830 175.800 -0.045 0.000 1.085 82 F CA -0.345 57.613 58.000 -0.071 0.000 1.028 82 F CB 1.403 40.381 39.000 -0.037 0.000 1.177 82 F HN 0.657 nan 8.300 nan 0.000 0.487 83 E N 0.000 120.300 120.200 0.166 0.000 2.725 83 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 83 E CA 0.000 56.459 56.400 0.099 0.000 0.976 83 E CB 0.000 29.742 29.700 0.070 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440