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 2eil_1_H DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.612 176.600 0.020 0.000 0.988 7 K CA 0.000 56.298 56.287 0.018 0.000 0.838 7 K CB 0.000 32.505 32.500 0.008 0.000 1.064 8 I N 0.978 121.558 120.570 0.017 0.000 5.588 8 I HA -0.377 3.793 4.170 -0.000 0.000 0.194 8 I C 0.695 176.840 176.117 0.046 0.000 1.813 8 I CA 1.377 62.681 61.300 0.007 0.000 1.983 8 I CB -0.561 37.420 38.000 -0.032 0.000 3.358 8 I HN 0.625 nan 8.210 nan 0.000 0.182 9 K N 0.417 120.871 120.400 0.089 0.000 3.730 9 K HA 0.420 4.740 4.320 -0.000 0.000 0.166 9 K C 1.208 177.916 176.600 0.179 0.000 1.148 9 K CA 0.876 57.269 56.287 0.176 0.000 1.638 9 K CB -0.051 32.536 32.500 0.145 0.000 2.264 9 K HN 0.220 nan 8.250 nan 0.000 0.518 10 N N -1.239 117.557 118.700 0.161 0.000 2.862 10 N HA -0.244 4.496 4.740 -0.000 0.000 0.248 10 N C -1.523 174.095 175.510 0.180 0.000 1.116 10 N CA 0.536 53.667 53.050 0.135 0.000 0.727 10 N CB -1.904 36.638 38.487 0.090 0.000 1.083 10 N HN 0.416 nan 8.380 nan 0.000 0.555 11 Y N 1.438 121.785 120.300 0.078 0.000 2.721 11 Y HA -0.019 4.531 4.550 -0.000 0.000 0.329 11 Y C 1.698 177.605 175.900 0.011 0.000 1.211 11 Y CA 1.143 59.280 58.100 0.061 0.000 1.512 11 Y CB 0.500 38.965 38.460 0.008 0.000 1.249 11 Y HN 0.264 nan 8.280 nan 0.000 0.549 12 Q N 2.596 122.251 119.800 -0.241 0.000 2.141 12 Q HA 0.122 4.462 4.340 -0.000 0.000 0.194 12 Q C 0.172 175.916 176.000 -0.427 0.000 0.975 12 Q CA 1.044 56.725 55.803 -0.204 0.000 0.834 12 Q CB 0.499 29.154 28.738 -0.139 0.000 0.916 12 Q HN 0.687 nan 8.270 nan 0.000 0.484 13 T N -1.321 112.796 114.554 -0.727 0.000 2.792 13 T HA 0.554 4.904 4.350 -0.000 0.000 0.303 13 T C -1.821 172.419 174.700 -0.767 0.000 1.310 13 T CA -0.387 61.284 62.100 -0.714 0.000 1.007 13 T CB 1.379 70.097 68.868 -0.250 0.000 1.335 13 T HN 0.225 nan 8.240 nan 0.000 0.504 14 A N 3.905 126.515 122.820 -0.351 0.000 2.545 14 A HA 0.498 4.818 4.320 -0.000 0.000 0.253 14 A C -1.861 175.723 177.584 0.001 0.000 1.074 14 A CA -0.528 51.447 52.037 -0.103 0.000 0.760 14 A CB -0.609 18.411 19.000 0.033 0.000 1.005 14 A HN 0.616 nan 8.150 nan 0.000 0.506 15 P HA 0.200 nan 4.420 nan 0.000 0.274 15 P C -0.086 177.354 177.300 0.234 0.000 1.256 15 P CA -0.508 62.703 63.100 0.186 0.000 0.795 15 P CB 0.412 32.267 31.700 0.259 0.000 1.038 16 F N 1.270 121.290 119.950 0.117 0.000 2.623 16 F HA 0.024 4.551 4.527 -0.000 0.000 0.383 16 F C 0.370 176.268 175.800 0.163 0.000 1.077 16 F CA 0.367 58.441 58.000 0.125 0.000 1.268 16 F CB 0.204 39.258 39.000 0.089 0.000 1.053 16 F HN 0.153 nan 8.300 nan 0.000 0.571 17 D N 4.262 124.265 120.400 -0.663 0.000 2.425 17 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 17 D C 0.746 176.475 176.300 -0.952 0.000 1.080 17 D CA -0.059 53.643 54.000 -0.496 0.000 0.836 17 D CB 1.818 42.646 40.800 0.046 0.000 1.125 17 D HN 0.614 nan 8.370 nan 0.000 0.525 18 S N 3.888 119.107 115.700 -0.801 0.000 2.440 18 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 18 S C 1.516 175.929 174.600 -0.312 0.000 1.010 18 S CA 0.677 58.596 58.200 -0.467 0.000 0.972 18 S CB -0.089 63.051 63.200 -0.100 0.000 0.774 18 S HN 0.526 nan 8.310 nan 0.000 0.501 19 R N -0.106 120.130 120.500 -0.441 0.000 2.189 19 R HA 0.175 4.515 4.340 -0.000 0.000 0.218 19 R C -0.355 175.462 176.300 -0.805 0.000 1.074 19 R CA 0.771 56.475 56.100 -0.659 0.000 0.991 19 R CB -0.136 29.576 30.300 -0.980 0.000 0.883 19 R HN 0.542 nan 8.270 nan 0.000 0.457 20 F N 0.481 120.399 119.950 -0.053 0.000 2.769 20 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 20 F C -1.849 173.971 175.800 0.033 0.000 1.285 20 F CA -1.894 56.116 58.000 0.016 0.000 1.199 20 F CB 1.803 40.831 39.000 0.047 0.000 1.558 20 F HN -0.166 nan 8.300 nan 0.000 0.583 21 P HA 0.071 nan 4.420 nan 0.000 0.261 21 P C -0.418 177.055 177.300 0.289 0.000 1.268 21 P CA 0.437 63.757 63.100 0.367 0.000 0.833 21 P CB 0.505 32.426 31.700 0.368 0.000 1.231 22 N N 0.076 118.910 118.700 0.224 0.000 2.530 22 N HA 0.159 4.899 4.740 -0.000 0.000 0.283 22 N C 1.276 176.877 175.510 0.152 0.000 1.238 22 N CA -0.568 52.583 53.050 0.167 0.000 0.971 22 N CB 0.595 39.165 38.487 0.138 0.000 1.195 22 N HN -0.051 nan 8.380 nan 0.000 0.583 23 Q N -0.198 119.670 119.800 0.113 0.000 2.226 23 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 23 Q C -0.066 175.990 176.000 0.094 0.000 0.975 23 Q CA 0.935 56.794 55.803 0.093 0.000 0.866 23 Q CB -0.068 28.712 28.738 0.070 0.000 0.915 23 Q HN 0.358 nan 8.270 nan 0.000 0.440 24 N N 0.969 119.732 118.700 0.105 0.000 2.415 24 N HA -0.022 4.718 4.740 -0.000 0.000 0.246 24 N C -0.128 175.454 175.510 0.120 0.000 1.078 24 N CA 0.225 53.338 53.050 0.105 0.000 0.942 24 N CB 0.835 39.381 38.487 0.099 0.000 1.140 24 N HN 0.033 nan 8.380 nan 0.000 0.501 25 Q N 1.948 121.807 119.800 0.097 0.000 2.247 25 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 25 Q C 0.877 176.909 176.000 0.053 0.000 0.872 25 Q CA 0.096 55.936 55.803 0.061 0.000 0.951 25 Q CB 0.242 29.011 28.738 0.050 0.000 1.099 25 Q HN 0.603 nan 8.270 nan 0.000 0.501 26 T N 0.658 115.293 114.554 0.134 0.000 2.699 26 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 26 T C 1.805 176.624 174.700 0.198 0.000 1.036 26 T CA 1.433 63.688 62.100 0.258 0.000 1.147 26 T CB 0.017 69.027 68.868 0.235 0.000 0.862 26 T HN 0.284 nan 8.240 nan 0.000 0.446 27 R N 0.794 121.327 120.500 0.054 0.000 2.148 27 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 27 R C 2.431 178.522 176.300 -0.350 0.000 1.088 27 R CA 0.733 56.848 56.100 0.024 0.000 0.985 27 R CB -0.134 30.257 30.300 0.151 0.000 0.880 27 R HN 0.216 nan 8.270 nan 0.000 0.451 28 N N 0.601 118.819 118.700 -0.803 0.000 2.084 28 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 28 N C 1.873 177.252 175.510 -0.218 0.000 1.030 28 N CA 1.557 53.967 53.050 -1.067 0.000 0.849 28 N CB -0.627 37.472 38.487 -0.647 0.000 1.012 28 N HN 0.333 nan 8.380 nan 0.000 0.423 29 c N 0.862 119.486 118.600 0.039 0.000 2.442 29 c HA -0.086 4.484 4.570 -0.000 0.000 0.279 29 c C 2.639 176.980 174.090 0.418 0.000 1.237 29 c CA 1.100 57.597 56.329 0.280 0.000 1.722 29 c CB -1.899 40.833 42.510 0.370 0.000 2.056 29 c HN 0.678 nan 8.230 nan 0.000 0.469 30 W N 1.203 122.638 121.300 0.226 0.000 2.335 30 W HA -0.216 4.444 4.660 -0.000 0.000 0.311 30 W C 2.363 178.910 176.519 0.047 0.000 1.213 30 W CA 2.090 59.486 57.345 0.086 0.000 1.274 30 W CB -0.852 28.612 29.460 0.007 0.000 1.148 30 W HN 0.516 nan 8.180 nan 0.000 0.498 31 Q N 1.144 120.992 119.800 0.081 0.000 2.030 31 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 31 Q C 1.957 177.929 176.000 -0.047 0.000 0.986 31 Q CA 2.347 58.135 55.803 -0.026 0.000 0.843 31 Q CB -1.062 27.795 28.738 0.199 0.000 0.904 31 Q HN 0.245 nan 8.270 nan 0.000 0.420 32 N N -0.940 117.815 118.700 0.092 0.000 2.223 32 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 32 N C 1.583 177.193 175.510 0.166 0.000 1.016 32 N CA 1.262 54.414 53.050 0.169 0.000 0.863 32 N CB -0.286 38.386 38.487 0.308 0.000 0.983 32 N HN 0.376 nan 8.380 nan 0.000 0.429 33 Y N 1.983 122.256 120.300 -0.044 0.000 2.163 33 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 33 Y C 2.335 178.106 175.900 -0.216 0.000 1.136 33 Y CA 1.245 59.178 58.100 -0.278 0.000 1.147 33 Y CB -0.399 37.908 38.460 -0.255 0.000 0.987 33 Y HN -0.071 nan 8.280 nan 0.000 0.509 34 L N -0.086 120.993 121.223 -0.240 0.000 1.989 34 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 34 L C 2.201 178.901 176.870 -0.283 0.000 1.071 34 L CA 1.672 56.297 54.840 -0.358 0.000 0.749 34 L CB -0.738 40.993 42.059 -0.546 0.000 0.890 34 L HN 0.226 nan 8.230 nan 0.000 0.431 35 D N -0.216 119.997 120.400 -0.312 0.000 2.106 35 D HA -0.256 4.384 4.640 -0.000 0.000 0.191 35 D C 1.874 177.960 176.300 -0.356 0.000 0.997 35 D CA 1.463 55.170 54.000 -0.489 0.000 0.834 35 D CB -0.376 39.834 40.800 -0.984 0.000 0.956 35 D HN 0.239 nan 8.370 nan 0.000 0.448 36 F N 1.088 120.879 119.950 -0.265 0.000 2.069 36 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 36 F C 2.295 177.939 175.800 -0.260 0.000 1.113 36 F CA 1.794 59.747 58.000 -0.079 0.000 1.214 36 F CB -0.569 38.428 39.000 -0.005 0.000 0.978 36 F HN 0.048 nan 8.300 nan 0.000 0.474 37 H N -0.633 118.178 119.070 -0.431 0.000 2.491 37 H HA 0.043 4.599 4.556 -0.000 0.000 0.290 37 H C 2.265 177.342 175.328 -0.419 0.000 1.050 37 H CA 1.316 57.034 56.048 -0.551 0.000 1.309 37 H CB -0.071 29.361 29.762 -0.550 0.000 1.392 37 H HN 0.241 nan 8.280 nan 0.000 0.554 38 R N -0.748 119.604 120.500 -0.247 0.000 2.062 38 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 38 R C 2.519 178.706 176.300 -0.188 0.000 1.125 38 R CA 1.135 57.123 56.100 -0.187 0.000 0.966 38 R CB -0.626 29.574 30.300 -0.166 0.000 0.861 38 R HN 0.355 nan 8.270 nan 0.000 0.433 39 c N 1.263 119.743 118.600 -0.200 0.000 2.413 39 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 39 c C 2.514 176.469 174.090 -0.225 0.000 1.228 39 c CA 1.257 57.506 56.329 -0.134 0.000 1.731 39 c CB -0.767 41.750 42.510 0.012 0.000 2.042 39 c HN 0.551 nan 8.230 nan 0.000 0.468 40 E N 0.126 120.056 120.200 -0.451 0.000 2.171 40 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 40 E C 2.253 178.692 176.600 -0.269 0.000 0.997 40 E CA 1.400 57.514 56.400 -0.477 0.000 0.810 40 E CB -0.209 28.964 29.700 -0.877 0.000 0.738 40 E HN 0.690 nan 8.360 nan 0.000 0.467 41 K N -0.301 119.962 120.400 -0.227 0.000 2.031 41 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 41 K C 2.098 178.638 176.600 -0.101 0.000 1.049 41 K CA 0.863 57.067 56.287 -0.139 0.000 0.939 41 K CB -0.106 32.323 32.500 -0.118 0.000 0.717 41 K HN 0.133 nan 8.250 nan 0.000 0.438 42 A N 1.320 124.082 122.820 -0.097 0.000 1.883 42 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 42 A C 2.096 179.645 177.584 -0.058 0.000 1.186 42 A CA 1.606 53.603 52.037 -0.065 0.000 0.624 42 A CB -0.409 18.558 19.000 -0.055 0.000 0.822 42 A HN 0.228 nan 8.150 nan 0.000 0.444 43 M N -0.634 118.924 119.600 -0.070 0.000 2.067 43 M HA -0.089 4.391 4.480 -0.000 0.000 0.260 43 M C 2.203 178.472 176.300 -0.053 0.000 1.069 43 M CA 2.098 57.364 55.300 -0.057 0.000 1.117 43 M CB -2.182 30.380 32.600 -0.064 0.000 1.334 43 M HN 0.380 nan 8.290 nan 0.000 0.407 44 T N 1.141 115.655 114.554 -0.067 0.000 2.881 44 T HA -0.015 4.335 4.350 -0.000 0.000 0.270 44 T C 1.788 176.463 174.700 -0.040 0.000 1.068 44 T CA 1.281 63.350 62.100 -0.052 0.000 1.131 44 T CB -0.209 68.623 68.868 -0.060 0.000 0.871 44 T HN 0.453 nan 8.240 nan 0.000 0.479 45 A N 1.989 124.783 122.820 -0.044 0.000 1.824 45 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 45 A C 1.983 179.551 177.584 -0.026 0.000 1.244 45 A CA 0.728 52.745 52.037 -0.034 0.000 0.604 45 A CB -0.314 18.665 19.000 -0.036 0.000 0.900 45 A HN 0.163 nan 8.150 nan 0.000 0.455 46 K N 0.303 120.687 120.400 -0.026 0.000 2.640 46 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 46 K C 0.694 177.283 176.600 -0.018 0.000 1.036 46 K CA 0.728 57.003 56.287 -0.020 0.000 0.962 46 K CB -1.428 31.061 32.500 -0.019 0.000 0.791 46 K HN 1.060 nan 8.250 nan 0.000 0.491 47 G N 0.508 109.296 108.800 -0.020 0.000 2.540 47 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.260 47 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.260 47 G C 0.153 175.043 174.900 -0.016 0.000 0.993 47 G CA 0.072 45.163 45.100 -0.016 0.000 1.327 47 G HN 0.583 nan 8.290 nan 0.000 0.485 48 G N -0.054 108.735 108.800 -0.019 0.000 2.682 48 G HA2 0.670 4.630 3.960 -0.000 0.000 0.303 48 G HA3 0.670 4.630 3.960 -0.000 0.000 0.303 48 G C -1.682 173.207 174.900 -0.018 0.000 1.341 48 G CA 0.053 45.142 45.100 -0.018 0.000 0.784 48 G HN 0.537 nan 8.290 nan 0.000 0.497 49 D N -0.699 119.692 120.400 -0.015 0.000 2.256 49 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 49 D C 1.394 177.686 176.300 -0.014 0.000 1.062 49 D CA -0.515 53.478 54.000 -0.012 0.000 0.832 49 D CB 2.005 42.801 40.800 -0.005 0.000 1.135 49 D HN 0.067 nan 8.370 nan 0.000 0.484 50 V N 2.894 122.799 119.914 -0.016 0.000 3.078 50 V HA -0.173 3.947 4.120 -0.000 0.000 0.265 50 V C 2.319 178.427 176.094 0.024 0.000 1.122 50 V CA 1.675 63.964 62.300 -0.019 0.000 1.141 50 V CB -0.903 30.908 31.823 -0.020 0.000 0.735 50 V HN 0.711 nan 8.190 nan 0.000 0.498 51 S N 1.337 117.051 115.700 0.023 0.000 2.465 51 S HA -0.160 4.310 4.470 -0.000 0.000 0.241 51 S C 1.946 176.566 174.600 0.033 0.000 1.000 51 S CA 1.601 59.820 58.200 0.031 0.000 0.964 51 S CB -0.627 62.582 63.200 0.016 0.000 0.763 51 S HN 0.651 nan 8.310 nan 0.000 0.512 52 V N -0.614 119.313 119.914 0.023 0.000 2.667 52 V HA -0.005 4.115 4.120 -0.000 0.000 0.252 52 V C 2.277 178.392 176.094 0.036 0.000 1.065 52 V CA 1.098 63.408 62.300 0.016 0.000 1.083 52 V CB -1.813 30.014 31.823 0.007 0.000 0.692 52 V HN 0.664 nan 8.190 nan 0.000 0.468 53 c N 0.461 119.108 118.600 0.078 0.000 2.539 53 c HA 0.128 4.698 4.570 -0.000 0.000 0.271 53 c C 2.465 176.732 174.090 0.294 0.000 1.412 53 c CA 0.589 57.030 56.329 0.187 0.000 1.729 53 c CB -1.065 41.480 42.510 0.059 0.000 1.739 53 c HN 0.706 nan 8.230 nan 0.000 0.570 54 E N 1.204 121.499 120.200 0.158 0.000 2.070 54 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 54 E C 1.962 178.573 176.600 0.018 0.000 1.004 54 E CA 1.567 58.019 56.400 0.085 0.000 0.805 54 E CB -0.439 29.280 29.700 0.031 0.000 0.744 54 E HN 0.755 nan 8.360 nan 0.000 0.451 55 W N 0.336 121.527 121.300 -0.183 0.000 2.318 55 W HA -0.313 4.346 4.660 -0.000 0.000 0.313 55 W C 1.659 178.093 176.519 -0.142 0.000 1.221 55 W CA 2.006 59.211 57.345 -0.234 0.000 1.266 55 W CB -0.774 28.494 29.460 -0.321 0.000 1.150 55 W HN 0.246 nan 8.180 nan 0.000 0.496 56 Y N -0.025 120.392 120.300 0.196 0.000 2.224 56 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 56 Y C 2.883 178.789 175.900 0.009 0.000 1.146 56 Y CA 1.755 59.949 58.100 0.157 0.000 1.182 56 Y CB -0.865 37.799 38.460 0.340 0.000 0.983 56 Y HN -0.092 nan 8.280 nan 0.000 0.524 57 R N 0.426 120.905 120.500 -0.034 0.000 2.092 57 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 57 R C 2.215 178.072 176.300 -0.738 0.000 1.119 57 R CA 0.917 56.640 56.100 -0.627 0.000 0.970 57 R CB 0.069 29.831 30.300 -0.897 0.000 0.864 57 R HN 0.150 nan 8.270 nan 0.000 0.440 58 R N 0.060 120.175 120.500 -0.641 0.000 2.066 58 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 58 R C 2.292 178.206 176.300 -0.643 0.000 1.131 58 R CA 1.034 56.628 56.100 -0.843 0.000 0.955 58 R CB -1.038 28.434 30.300 -1.380 0.000 0.851 58 R HN 0.139 nan 8.270 nan 0.000 0.432 59 V N 1.407 120.997 119.914 -0.540 0.000 2.261 59 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 59 V C 2.327 178.397 176.094 -0.040 0.000 1.047 59 V CA 2.093 64.266 62.300 -0.211 0.000 1.015 59 V CB -0.823 30.869 31.823 -0.218 0.000 0.642 59 V HN 0.348 nan 8.190 nan 0.000 0.446 60 Y N 0.811 121.091 120.300 -0.033 0.000 2.293 60 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 60 Y C 2.248 178.172 175.900 0.040 0.000 1.137 60 Y CA 1.233 59.377 58.100 0.075 0.000 1.202 60 Y CB -0.613 37.958 38.460 0.186 0.000 0.990 60 Y HN 0.024 nan 8.280 nan 0.000 0.537 61 K N 0.475 120.509 120.400 -0.610 0.000 2.097 61 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 61 K C 2.262 178.756 176.600 -0.176 0.000 1.050 61 K CA 1.208 57.212 56.287 -0.471 0.000 0.938 61 K CB -0.277 31.875 32.500 -0.581 0.000 0.718 61 K HN 0.407 nan 8.250 nan 0.000 0.442 62 S N 1.429 117.056 115.700 -0.120 0.000 2.355 62 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 62 S C 2.054 176.640 174.600 -0.023 0.000 1.031 62 S CA 0.990 59.172 58.200 -0.029 0.000 0.993 62 S CB -0.102 63.134 63.200 0.060 0.000 0.859 62 S HN 0.187 nan 8.310 nan 0.000 0.453 63 L N 0.556 121.784 121.223 0.008 0.000 2.127 63 L HA 0.063 4.403 4.340 -0.000 0.000 0.203 63 L C 0.769 177.615 176.870 -0.040 0.000 1.080 63 L CA 0.116 54.959 54.840 0.004 0.000 0.768 63 L CB -0.499 41.592 42.059 0.053 0.000 0.924 63 L HN 0.270 nan 8.230 nan 0.000 0.444 64 c N 1.171 119.794 118.600 0.039 0.000 2.632 64 c HA 0.270 4.840 4.570 -0.000 0.000 0.415 64 c C -1.741 172.230 174.090 -0.199 0.000 1.332 64 c CA -1.314 54.996 56.329 -0.031 0.000 1.874 64 c CB -0.184 42.482 42.510 0.260 0.000 2.596 64 c HN 0.090 nan 8.230 nan 0.000 0.590 65 P HA 0.139 nan 4.420 nan 0.000 0.268 65 P C 0.887 178.024 177.300 -0.271 0.000 1.205 65 P CA 0.175 62.963 63.100 -0.520 0.000 0.771 65 P CB 0.394 31.462 31.700 -1.053 0.000 0.858 66 I N 1.482 121.961 120.570 -0.151 0.000 2.194 66 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 66 I C 2.138 178.236 176.117 -0.032 0.000 1.093 66 I CA 2.252 63.520 61.300 -0.054 0.000 1.355 66 I CB -0.568 37.407 38.000 -0.042 0.000 1.046 66 I HN 0.419 nan 8.210 nan 0.000 0.413 67 S N -0.342 115.332 115.700 -0.043 0.000 2.419 67 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 67 S C 1.603 176.219 174.600 0.026 0.000 1.016 67 S CA 0.581 58.790 58.200 0.015 0.000 0.974 67 S CB -0.602 62.628 63.200 0.050 0.000 0.786 67 S HN 0.449 nan 8.310 nan 0.000 0.492 68 W N 1.759 122.826 121.300 -0.388 0.000 2.408 68 W HA 0.193 4.853 4.660 0.000 0.000 0.311 68 W C 2.603 178.587 176.519 -0.892 0.000 1.190 68 W CA -0.427 56.422 57.345 -0.826 0.000 1.321 68 W CB -1.356 27.509 29.460 -0.992 0.000 1.143 68 W HN 0.125 nan 8.180 nan 0.000 0.501 69 V N 0.146 119.951 119.914 -0.182 0.000 2.332 69 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 69 V C 2.483 178.662 176.094 0.142 0.000 1.055 69 V CA 2.317 64.678 62.300 0.102 0.000 1.038 69 V CB -1.498 30.524 31.823 0.333 0.000 0.651 69 V HN 0.255 nan 8.190 nan 0.000 0.450 70 S N -0.489 115.253 115.700 0.070 0.000 2.359 70 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 70 S C 2.089 176.732 174.600 0.072 0.000 1.035 70 S CA 2.473 60.721 58.200 0.080 0.000 1.018 70 S CB -0.427 62.799 63.200 0.044 0.000 0.876 70 S HN 0.698 nan 8.310 nan 0.000 0.448 71 T N 0.883 115.431 114.554 -0.010 0.000 2.777 71 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 71 T C 1.355 176.162 174.700 0.179 0.000 1.040 71 T CA 1.214 63.322 62.100 0.013 0.000 1.141 71 T CB -0.362 68.443 68.868 -0.105 0.000 0.868 71 T HN 0.521 nan 8.240 nan 0.000 0.444 72 W N 2.058 123.410 121.300 0.087 0.000 2.363 72 W HA -0.004 4.656 4.660 -0.000 0.000 0.296 72 W C 1.945 178.532 176.519 0.114 0.000 1.212 72 W CA 0.219 57.654 57.345 0.149 0.000 1.260 72 W CB -1.102 28.293 29.460 -0.107 0.000 1.131 72 W HN 0.311 nan 8.180 nan 0.000 0.530 73 D N 0.071 120.670 120.400 0.332 0.000 2.097 73 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 73 D C 1.550 177.934 176.300 0.141 0.000 0.989 73 D CA 1.591 55.710 54.000 0.199 0.000 0.827 73 D CB -0.590 40.338 40.800 0.213 0.000 0.966 73 D HN 0.051 nan 8.370 nan 0.000 0.456 74 D N 0.250 120.739 120.400 0.149 0.000 2.178 74 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 74 D C 2.118 178.495 176.300 0.129 0.000 0.980 74 D CA 0.667 54.737 54.000 0.116 0.000 0.842 74 D CB -0.094 40.765 40.800 0.098 0.000 0.948 74 D HN 0.192 nan 8.370 nan 0.000 0.472 75 R N 0.055 120.671 120.500 0.194 0.000 2.119 75 R HA 0.130 4.470 4.340 -0.000 0.000 0.222 75 R C 2.360 178.783 176.300 0.206 0.000 1.088 75 R CA 0.446 56.681 56.100 0.225 0.000 0.984 75 R CB 0.099 30.596 30.300 0.330 0.000 0.884 75 R HN 0.080 nan 8.270 nan 0.000 0.447 76 R N 0.122 120.704 120.500 0.135 0.000 2.096 76 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 76 R C 2.179 178.495 176.300 0.026 0.000 1.127 76 R CA 1.365 57.465 56.100 -0.000 0.000 0.968 76 R CB -0.183 29.962 30.300 -0.260 0.000 0.861 76 R HN 0.186 nan 8.270 nan 0.000 0.440 77 A N 0.750 123.596 122.820 0.043 0.000 1.929 77 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 77 A C 1.913 179.527 177.584 0.050 0.000 1.176 77 A CA 1.119 53.181 52.037 0.043 0.000 0.628 77 A CB -0.251 18.779 19.000 0.050 0.000 0.816 77 A HN 0.351 nan 8.150 nan 0.000 0.444 78 E N -0.993 119.247 120.200 0.067 0.000 2.427 78 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 78 E C 1.129 177.766 176.600 0.061 0.000 1.028 78 E CA 0.640 57.077 56.400 0.061 0.000 0.864 78 E CB -0.193 29.548 29.700 0.068 0.000 0.813 78 E HN 0.704 nan 8.360 nan 0.000 0.514 79 G N 0.817 109.661 108.800 0.074 0.000 2.141 79 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 79 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 79 G C 0.801 175.755 174.900 0.089 0.000 0.982 79 G CA 0.772 45.916 45.100 0.073 0.000 0.662 79 G HN 0.423 nan 8.290 nan 0.000 0.527 80 T N -2.321 112.300 114.554 0.113 0.000 3.134 80 T HA 0.512 4.862 4.350 -0.000 0.000 0.260 80 T C 0.563 175.349 174.700 0.145 0.000 1.027 80 T CA -0.202 61.959 62.100 0.102 0.000 0.913 80 T CB 0.084 68.998 68.868 0.077 0.000 1.046 80 T HN 0.706 nan 8.240 nan 0.000 0.553 81 F N 5.083 125.056 119.950 0.038 0.000 2.502 81 F HA 0.320 4.847 4.527 -0.000 0.000 0.371 81 F C -0.882 174.938 175.800 0.033 0.000 1.083 81 F CA -2.491 55.535 58.000 0.043 0.000 1.174 81 F CB 1.150 40.164 39.000 0.022 0.000 1.096 81 F HN -0.032 nan 8.300 nan 0.000 0.545 82 P HA 0.018 nan 4.420 nan 0.000 0.223 82 P C 0.596 177.726 177.300 -0.284 0.000 1.151 82 P CA 0.532 63.464 63.100 -0.280 0.000 0.787 82 P CB -0.034 31.505 31.700 -0.268 0.000 0.788 83 G N 0.689 109.119 108.800 -0.617 0.000 2.539 83 G HA2 0.203 4.163 3.960 -0.000 0.000 0.258 83 G HA3 0.203 4.163 3.960 -0.000 0.000 0.258 83 G C -0.696 174.241 174.900 0.063 0.000 1.202 83 G CA -0.473 44.512 45.100 -0.191 0.000 0.851 83 G HN 0.115 nan 8.290 nan 0.000 0.556 84 K N 0.892 121.331 120.400 0.065 0.000 2.248 84 K HA 0.509 4.829 4.320 -0.000 0.000 0.281 84 K C -0.251 176.374 176.600 0.043 0.000 1.054 84 K CA -0.345 55.978 56.287 0.061 0.000 0.903 84 K CB 0.360 32.875 32.500 0.025 0.000 1.077 84 K HN 0.388 nan 8.250 nan 0.000 0.474 85 I N 0.000 120.598 120.570 0.047 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 85 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494