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 2zxw_1_H DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRcE KAMTAKGGDV SVcEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.915 175.900 0.025 0.000 0.000 11 Y CA 0.000 58.145 58.100 0.076 0.000 0.000 11 Y CB 0.000 38.483 38.460 0.038 0.000 0.000 12 Q N 1.949 121.555 119.800 -0.324 0.000 2.225 12 Q HA 0.255 4.595 4.340 -0.000 0.000 0.193 12 Q C -0.070 175.655 176.000 -0.458 0.000 0.990 12 Q CA 1.008 56.662 55.803 -0.248 0.000 0.841 12 Q CB 0.786 29.431 28.738 -0.154 0.000 0.941 12 Q HN 0.608 nan 8.270 nan 0.000 0.516 13 T N -1.283 112.894 114.554 -0.628 0.000 2.812 13 T HA 0.608 4.958 4.350 -0.000 0.000 0.294 13 T C -1.674 172.663 174.700 -0.604 0.000 1.159 13 T CA -0.442 61.315 62.100 -0.571 0.000 1.008 13 T CB 1.378 70.132 68.868 -0.189 0.000 1.289 13 T HN 0.273 nan 8.240 nan 0.000 0.514 14 A N 3.865 126.548 122.820 -0.227 0.000 2.561 14 A HA 0.449 4.769 4.320 -0.000 0.000 0.251 14 A C -1.944 175.666 177.584 0.042 0.000 1.062 14 A CA -0.535 51.479 52.037 -0.039 0.000 0.761 14 A CB -0.681 18.351 19.000 0.052 0.000 0.986 14 A HN 0.618 nan 8.150 nan 0.000 0.510 15 P HA 0.158 nan 4.420 nan 0.000 0.274 15 P C 0.062 177.508 177.300 0.243 0.000 1.246 15 P CA -0.430 62.792 63.100 0.204 0.000 0.795 15 P CB 0.336 32.198 31.700 0.269 0.000 1.006 16 F N 1.310 121.331 119.950 0.119 0.000 2.635 16 F HA -0.035 4.492 4.527 -0.000 0.000 0.379 16 F C 0.416 176.314 175.800 0.163 0.000 1.094 16 F CA 0.561 58.637 58.000 0.126 0.000 1.300 16 F CB 0.217 39.270 39.000 0.089 0.000 1.035 16 F HN 0.168 nan 8.300 nan 0.000 0.581 17 D N 4.360 124.346 120.400 -0.690 0.000 2.505 17 D HA 0.099 4.739 4.640 -0.000 0.000 0.250 17 D C 0.673 176.389 176.300 -0.974 0.000 1.164 17 D CA -0.006 53.669 54.000 -0.541 0.000 0.870 17 D CB 1.758 42.583 40.800 0.041 0.000 1.160 17 D HN 0.614 nan 8.370 nan 0.000 0.549 18 S N 3.719 118.868 115.700 -0.919 0.000 2.465 18 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 18 S C 1.392 175.787 174.600 -0.340 0.000 1.000 18 S CA 0.639 58.504 58.200 -0.559 0.000 0.964 18 S CB -0.120 62.980 63.200 -0.166 0.000 0.763 18 S HN 0.527 nan 8.310 nan 0.000 0.512 19 R N -0.125 120.093 120.500 -0.470 0.000 2.276 19 R HA 0.232 4.572 4.340 -0.000 0.000 0.203 19 R C -0.445 175.403 176.300 -0.752 0.000 1.017 19 R CA 0.548 56.260 56.100 -0.646 0.000 1.010 19 R CB -0.148 29.567 30.300 -0.975 0.000 0.900 19 R HN 0.532 nan 8.270 nan 0.000 0.469 20 F N 0.453 120.370 119.950 -0.056 0.000 2.794 20 F HA 0.298 4.825 4.527 -0.000 0.000 0.353 20 F C -1.894 173.943 175.800 0.061 0.000 1.371 20 F CA -1.864 56.150 58.000 0.024 0.000 1.173 20 F CB 1.837 40.867 39.000 0.051 0.000 1.693 20 F HN -0.164 nan 8.300 nan 0.000 0.606 21 P HA 0.057 nan 4.420 nan 0.000 0.255 21 P C -0.366 177.104 177.300 0.283 0.000 1.248 21 P CA 0.513 63.840 63.100 0.378 0.000 0.807 21 P CB 0.417 32.315 31.700 0.331 0.000 1.150 22 N N 0.166 119.001 118.700 0.225 0.000 2.491 22 N HA 0.145 4.885 4.740 -0.000 0.000 0.279 22 N C 1.233 176.832 175.510 0.148 0.000 1.236 22 N CA -0.532 52.616 53.050 0.164 0.000 0.982 22 N CB 0.591 39.161 38.487 0.138 0.000 1.194 22 N HN -0.022 nan 8.380 nan 0.000 0.582 23 Q N -0.290 119.576 119.800 0.109 0.000 2.226 23 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 23 Q C -0.063 175.990 176.000 0.088 0.000 0.975 23 Q CA 0.866 56.722 55.803 0.089 0.000 0.866 23 Q CB -0.108 28.669 28.738 0.065 0.000 0.915 23 Q HN 0.374 nan 8.270 nan 0.000 0.440 24 N N 0.995 119.755 118.700 0.100 0.000 2.406 24 N HA -0.018 4.722 4.740 -0.000 0.000 0.251 24 N C -0.086 175.491 175.510 0.111 0.000 1.069 24 N CA 0.185 53.294 53.050 0.100 0.000 0.947 24 N CB 0.863 39.409 38.487 0.098 0.000 1.111 24 N HN 0.018 nan 8.380 nan 0.000 0.497 25 Q N 1.884 121.735 119.800 0.085 0.000 2.219 25 Q HA 0.117 4.457 4.340 -0.000 0.000 0.209 25 Q C 0.886 176.907 176.000 0.034 0.000 0.854 25 Q CA 0.138 55.969 55.803 0.046 0.000 0.960 25 Q CB 0.230 28.992 28.738 0.039 0.000 1.116 25 Q HN 0.615 nan 8.270 nan 0.000 0.500 26 T N 0.628 115.254 114.554 0.120 0.000 2.720 26 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 26 T C 1.843 176.672 174.700 0.215 0.000 1.037 26 T CA 1.635 63.892 62.100 0.261 0.000 1.144 26 T CB 0.026 69.053 68.868 0.264 0.000 0.864 26 T HN 0.250 nan 8.240 nan 0.000 0.444 27 R N 1.123 121.654 120.500 0.052 0.000 2.115 27 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 27 R C 2.416 178.498 176.300 -0.363 0.000 1.100 27 R CA 0.943 57.056 56.100 0.021 0.000 0.980 27 R CB -0.239 30.137 30.300 0.126 0.000 0.875 27 R HN 0.200 nan 8.270 nan 0.000 0.445 28 N N 0.466 118.682 118.700 -0.806 0.000 2.058 28 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 28 N C 1.839 177.227 175.510 -0.203 0.000 1.037 28 N CA 1.607 54.054 53.050 -1.006 0.000 0.848 28 N CB -0.767 37.334 38.487 -0.642 0.000 1.021 28 N HN 0.377 nan 8.380 nan 0.000 0.422 29 c N 1.104 119.726 118.600 0.038 0.000 2.386 29 c HA -0.136 4.434 4.570 -0.000 0.000 0.279 29 c C 2.631 176.968 174.090 0.412 0.000 1.208 29 c CA 1.333 57.831 56.329 0.283 0.000 1.747 29 c CB -1.892 40.839 42.510 0.367 0.000 2.046 29 c HN 0.682 nan 8.230 nan 0.000 0.453 30 W N 1.024 122.463 121.300 0.232 0.000 2.317 30 W HA -0.253 4.407 4.660 -0.000 0.000 0.318 30 W C 2.433 178.983 176.519 0.051 0.000 1.227 30 W CA 2.132 59.523 57.345 0.077 0.000 1.269 30 W CB -0.910 28.552 29.460 0.004 0.000 1.155 30 W HN 0.514 nan 8.180 nan 0.000 0.484 31 Q N 1.091 120.894 119.800 0.005 0.000 2.045 31 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 31 Q C 1.908 177.863 176.000 -0.076 0.000 0.991 31 Q CA 2.419 58.175 55.803 -0.077 0.000 0.851 31 Q CB -1.054 27.788 28.738 0.174 0.000 0.911 31 Q HN 0.272 nan 8.270 nan 0.000 0.418 32 N N -0.976 117.765 118.700 0.067 0.000 2.244 32 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 32 N C 1.568 177.179 175.510 0.169 0.000 1.016 32 N CA 1.174 54.312 53.050 0.146 0.000 0.866 32 N CB -0.316 38.352 38.487 0.301 0.000 0.980 32 N HN 0.375 nan 8.380 nan 0.000 0.430 33 Y N 1.927 122.195 120.300 -0.052 0.000 2.145 33 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 33 Y C 2.292 178.062 175.900 -0.216 0.000 1.145 33 Y CA 1.269 59.200 58.100 -0.281 0.000 1.148 33 Y CB -0.330 37.939 38.460 -0.318 0.000 0.981 33 Y HN -0.070 nan 8.280 nan 0.000 0.507 34 L N -0.243 120.814 121.223 -0.277 0.000 2.046 34 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 34 L C 2.133 178.843 176.870 -0.267 0.000 1.077 34 L CA 1.498 56.123 54.840 -0.358 0.000 0.747 34 L CB -0.656 41.097 42.059 -0.511 0.000 0.896 34 L HN 0.184 nan 8.230 nan 0.000 0.432 35 D N -0.195 120.030 120.400 -0.291 0.000 2.116 35 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 35 D C 1.874 177.975 176.300 -0.331 0.000 0.998 35 D CA 1.378 55.101 54.000 -0.462 0.000 0.836 35 D CB -0.295 39.946 40.800 -0.933 0.000 0.951 35 D HN 0.216 nan 8.370 nan 0.000 0.449 36 F N 1.010 120.808 119.950 -0.254 0.000 2.075 36 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 36 F C 2.309 177.951 175.800 -0.264 0.000 1.113 36 F CA 1.794 59.739 58.000 -0.093 0.000 1.218 36 F CB -0.547 38.432 39.000 -0.035 0.000 0.984 36 F HN 0.049 nan 8.300 nan 0.000 0.472 37 H N -0.610 118.292 119.070 -0.279 0.000 2.491 37 H HA 0.015 4.571 4.556 -0.000 0.000 0.290 37 H C 2.252 177.374 175.328 -0.344 0.000 1.050 37 H CA 1.439 57.240 56.048 -0.412 0.000 1.309 37 H CB -0.084 29.412 29.762 -0.443 0.000 1.392 37 H HN 0.229 nan 8.280 nan 0.000 0.554 38 R N -0.583 119.802 120.500 -0.192 0.000 2.062 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 38 R C 2.554 178.756 176.300 -0.164 0.000 1.128 38 R CA 1.181 57.191 56.100 -0.151 0.000 0.960 38 R CB -0.721 29.499 30.300 -0.133 0.000 0.855 38 R HN 0.355 nan 8.270 nan 0.000 0.432 39 c N 1.332 119.821 118.600 -0.185 0.000 2.393 39 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 39 c C 2.400 176.350 174.090 -0.232 0.000 1.215 39 c CA 1.142 57.388 56.329 -0.138 0.000 1.743 39 c CB -0.767 41.743 42.510 0.001 0.000 2.044 39 c HN 0.502 nan 8.230 nan 0.000 0.464 40 E N -0.078 119.855 120.200 -0.445 0.000 2.171 40 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 40 E C 2.279 178.744 176.600 -0.225 0.000 0.997 40 E CA 1.232 57.373 56.400 -0.432 0.000 0.810 40 E CB -0.154 29.129 29.700 -0.696 0.000 0.738 40 E HN 0.657 nan 8.360 nan 0.000 0.467 41 K N -0.154 120.138 120.400 -0.179 0.000 2.021 41 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 41 K C 2.142 178.693 176.600 -0.082 0.000 1.047 41 K CA 0.795 57.018 56.287 -0.107 0.000 0.943 41 K CB -0.085 32.362 32.500 -0.088 0.000 0.725 41 K HN 0.041 nan 8.250 nan 0.000 0.439 42 A N 1.694 124.465 122.820 -0.081 0.000 1.903 42 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 42 A C 2.118 179.670 177.584 -0.053 0.000 1.191 42 A CA 2.026 54.028 52.037 -0.058 0.000 0.638 42 A CB -0.500 18.470 19.000 -0.050 0.000 0.823 42 A HN 0.268 nan 8.150 nan 0.000 0.451 43 M N -0.690 118.870 119.600 -0.066 0.000 2.086 43 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 43 M C 2.155 178.425 176.300 -0.049 0.000 1.067 43 M CA 2.105 57.372 55.300 -0.055 0.000 1.116 43 M CB -2.257 30.305 32.600 -0.063 0.000 1.348 43 M HN 0.390 nan 8.290 nan 0.000 0.407 44 T N 1.133 115.651 114.554 -0.060 0.000 2.915 44 T HA 0.059 4.409 4.350 -0.000 0.000 0.269 44 T C 1.881 176.560 174.700 -0.034 0.000 1.071 44 T CA 1.114 63.187 62.100 -0.045 0.000 1.132 44 T CB -0.226 68.613 68.868 -0.049 0.000 0.878 44 T HN 0.442 nan 8.240 nan 0.000 0.479 45 A N 2.378 125.177 122.820 -0.036 0.000 1.821 45 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 45 A C 1.921 179.492 177.584 -0.023 0.000 1.216 45 A CA 1.044 53.065 52.037 -0.027 0.000 0.615 45 A CB -0.337 18.647 19.000 -0.028 0.000 0.862 45 A HN 0.190 nan 8.150 nan 0.000 0.450 46 K N 0.391 120.777 120.400 -0.023 0.000 2.665 46 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 46 K C 0.732 177.322 176.600 -0.017 0.000 1.021 46 K CA 0.607 56.882 56.287 -0.019 0.000 1.066 46 K CB -1.559 30.930 32.500 -0.018 0.000 0.849 46 K HN 0.963 nan 8.250 nan 0.000 0.500 47 G N 0.825 109.614 108.800 -0.018 0.000 2.331 47 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.254 47 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.254 47 G C 0.202 175.093 174.900 -0.016 0.000 0.879 47 G CA 0.260 45.351 45.100 -0.015 0.000 1.287 47 G HN 0.566 nan 8.290 nan 0.000 0.383 48 G N 0.115 108.903 108.800 -0.019 0.000 2.687 48 G HA2 0.615 4.575 3.960 -0.000 0.000 0.291 48 G HA3 0.615 4.575 3.960 -0.000 0.000 0.291 48 G C -1.530 173.357 174.900 -0.021 0.000 1.420 48 G CA -0.178 44.910 45.100 -0.020 0.000 0.796 48 G HN 0.482 nan 8.290 nan 0.000 0.485 49 D N -0.259 120.129 120.400 -0.019 0.000 2.280 49 D HA 0.368 5.008 4.640 -0.000 0.000 0.243 49 D C 1.475 177.761 176.300 -0.024 0.000 1.129 49 D CA -0.418 53.572 54.000 -0.017 0.000 0.848 49 D CB 1.792 42.586 40.800 -0.010 0.000 1.107 49 D HN 0.021 nan 8.370 nan 0.000 0.471 50 V N 3.203 123.100 119.914 -0.028 0.000 2.568 50 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 50 V C 2.366 178.455 176.094 -0.009 0.000 1.072 50 V CA 2.028 64.301 62.300 -0.045 0.000 1.084 50 V CB -0.683 31.113 31.823 -0.044 0.000 0.676 50 V HN 0.752 nan 8.190 nan 0.000 0.469 51 S N 0.896 116.602 115.700 0.009 0.000 2.465 51 S HA -0.152 4.318 4.470 -0.000 0.000 0.241 51 S C 1.943 176.558 174.600 0.025 0.000 1.000 51 S CA 1.610 59.825 58.200 0.026 0.000 0.964 51 S CB -0.585 62.623 63.200 0.015 0.000 0.763 51 S HN 0.638 nan 8.310 nan 0.000 0.512 52 V N -0.558 119.361 119.914 0.008 0.000 2.667 52 V HA -0.040 4.080 4.120 -0.000 0.000 0.252 52 V C 2.337 178.440 176.094 0.014 0.000 1.065 52 V CA 1.224 63.524 62.300 0.001 0.000 1.083 52 V CB -1.901 29.917 31.823 -0.008 0.000 0.692 52 V HN 0.668 nan 8.190 nan 0.000 0.468 53 c N 0.525 119.150 118.600 0.041 0.000 2.472 53 c HA 0.044 4.614 4.570 -0.000 0.000 0.278 53 c C 2.553 176.806 174.090 0.273 0.000 1.447 53 c CA 0.830 57.233 56.329 0.122 0.000 1.773 53 c CB -1.078 41.381 42.510 -0.084 0.000 1.793 53 c HN 0.747 nan 8.230 nan 0.000 0.544 54 E N 1.099 121.403 120.200 0.174 0.000 2.097 54 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 54 E C 1.953 178.587 176.600 0.056 0.000 1.000 54 E CA 1.581 58.057 56.400 0.127 0.000 0.804 54 E CB -0.528 29.203 29.700 0.051 0.000 0.740 54 E HN 0.757 nan 8.360 nan 0.000 0.454 55 W N 0.385 121.591 121.300 -0.157 0.000 2.302 55 W HA -0.348 4.312 4.660 -0.000 0.000 0.320 55 W C 1.698 178.155 176.519 -0.105 0.000 1.241 55 W CA 2.173 59.397 57.345 -0.203 0.000 1.264 55 W CB -0.856 28.415 29.460 -0.315 0.000 1.154 55 W HN 0.246 nan 8.180 nan 0.000 0.483 56 Y N -0.063 120.335 120.300 0.164 0.000 2.207 56 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 56 Y C 2.881 178.743 175.900 -0.063 0.000 1.156 56 Y CA 1.787 59.962 58.100 0.126 0.000 1.182 56 Y CB -0.928 37.736 38.460 0.340 0.000 0.979 56 Y HN -0.059 nan 8.280 nan 0.000 0.521 57 R N 0.543 120.969 120.500 -0.123 0.000 2.096 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 57 R C 2.215 178.011 176.300 -0.841 0.000 1.127 57 R CA 1.012 56.601 56.100 -0.852 0.000 0.968 57 R CB 0.038 29.639 30.300 -1.165 0.000 0.861 57 R HN 0.183 nan 8.270 nan 0.000 0.440 58 R N 0.102 120.206 120.500 -0.660 0.000 2.066 58 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 58 R C 2.321 178.256 176.300 -0.610 0.000 1.131 58 R CA 1.064 56.684 56.100 -0.801 0.000 0.955 58 R CB -1.033 28.508 30.300 -1.265 0.000 0.851 58 R HN 0.137 nan 8.270 nan 0.000 0.432 59 V N 1.452 121.052 119.914 -0.523 0.000 2.220 59 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 59 V C 2.353 178.422 176.094 -0.042 0.000 1.049 59 V CA 2.192 64.364 62.300 -0.214 0.000 1.003 59 V CB -0.940 30.774 31.823 -0.182 0.000 0.634 59 V HN 0.357 nan 8.190 nan 0.000 0.444 60 Y N 1.025 121.310 120.300 -0.025 0.000 2.315 60 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 60 Y C 2.182 178.108 175.900 0.043 0.000 1.154 60 Y CA 1.240 59.388 58.100 0.081 0.000 1.229 60 Y CB -0.663 37.916 38.460 0.197 0.000 0.980 60 Y HN 0.075 nan 8.280 nan 0.000 0.540 61 K N 0.292 120.427 120.400 -0.442 0.000 2.116 61 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 61 K C 2.268 178.798 176.600 -0.117 0.000 1.052 61 K CA 1.027 57.116 56.287 -0.330 0.000 0.952 61 K CB -0.198 32.010 32.500 -0.486 0.000 0.729 61 K HN 0.387 nan 8.250 nan 0.000 0.446 62 S N 1.441 117.087 115.700 -0.090 0.000 2.356 62 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 62 S C 2.010 176.606 174.600 -0.006 0.000 1.032 62 S CA 1.033 59.226 58.200 -0.013 0.000 1.005 62 S CB -0.049 63.184 63.200 0.056 0.000 0.867 62 S HN 0.187 nan 8.310 nan 0.000 0.449 63 L N 0.251 121.490 121.223 0.027 0.000 2.168 63 L HA 0.116 4.456 4.340 -0.000 0.000 0.203 63 L C 0.617 177.469 176.870 -0.030 0.000 1.078 63 L CA 0.078 54.928 54.840 0.017 0.000 0.780 63 L CB -0.282 41.816 42.059 0.064 0.000 0.939 63 L HN 0.262 nan 8.230 nan 0.000 0.451 64 c N 1.339 119.974 118.600 0.058 0.000 2.585 64 c HA 0.287 4.857 4.570 -0.000 0.000 0.406 64 c C -1.779 172.196 174.090 -0.191 0.000 1.312 64 c CA -1.432 54.885 56.329 -0.021 0.000 1.924 64 c CB -0.093 42.574 42.510 0.262 0.000 2.578 64 c HN 0.103 nan 8.230 nan 0.000 0.580 65 P HA 0.075 nan 4.420 nan 0.000 0.265 65 P C 0.890 178.049 177.300 -0.234 0.000 1.187 65 P CA 0.302 63.117 63.100 -0.475 0.000 0.766 65 P CB 0.360 31.505 31.700 -0.925 0.000 0.820 66 I N 1.629 122.122 120.570 -0.128 0.000 2.113 66 I HA -0.378 3.792 4.170 -0.000 0.000 0.242 66 I C 2.272 178.368 176.117 -0.035 0.000 1.064 66 I CA 2.515 63.787 61.300 -0.047 0.000 1.320 66 I CB -0.822 37.156 38.000 -0.036 0.000 1.028 66 I HN 0.434 nan 8.210 nan 0.000 0.406 67 S N -0.185 115.495 115.700 -0.034 0.000 2.400 67 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 67 S C 1.649 176.248 174.600 -0.002 0.000 1.025 67 S CA 0.872 59.078 58.200 0.009 0.000 0.993 67 S CB -0.750 62.477 63.200 0.044 0.000 0.808 67 S HN 0.461 nan 8.310 nan 0.000 0.478 68 W N 1.766 122.812 121.300 -0.423 0.000 2.378 68 W HA 0.125 4.785 4.660 0.000 0.000 0.313 68 W C 2.641 178.546 176.519 -1.023 0.000 1.197 68 W CA -0.166 56.647 57.345 -0.887 0.000 1.304 68 W CB -1.340 27.505 29.460 -1.025 0.000 1.148 68 W HN 0.149 nan 8.180 nan 0.000 0.494 69 V N 0.174 119.922 119.914 -0.277 0.000 2.343 69 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 69 V C 2.483 178.608 176.094 0.051 0.000 1.051 69 V CA 2.297 64.578 62.300 -0.031 0.000 1.036 69 V CB -1.469 30.508 31.823 0.257 0.000 0.654 69 V HN 0.285 nan 8.190 nan 0.000 0.451 70 S N -0.294 115.417 115.700 0.018 0.000 2.368 70 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 70 S C 2.057 176.682 174.600 0.041 0.000 1.029 70 S CA 2.288 60.519 58.200 0.053 0.000 0.988 70 S CB -0.495 62.726 63.200 0.035 0.000 0.838 70 S HN 0.639 nan 8.310 nan 0.000 0.462 71 T N 0.984 115.513 114.554 -0.042 0.000 2.746 71 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 71 T C 1.326 176.109 174.700 0.138 0.000 1.039 71 T CA 1.358 63.447 62.100 -0.017 0.000 1.142 71 T CB -0.406 68.385 68.868 -0.129 0.000 0.866 71 T HN 0.552 nan 8.240 nan 0.000 0.444 72 W N 1.915 123.240 121.300 0.042 0.000 2.402 72 W HA 0.033 4.693 4.660 -0.000 0.000 0.286 72 W C 1.917 178.478 176.519 0.070 0.000 1.221 72 W CA 0.059 57.453 57.345 0.083 0.000 1.257 72 W CB -1.040 28.315 29.460 -0.174 0.000 1.120 72 W HN 0.317 nan 8.180 nan 0.000 0.551 73 D N 0.235 120.815 120.400 0.301 0.000 2.097 73 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 73 D C 1.523 177.901 176.300 0.130 0.000 0.984 73 D CA 1.544 55.656 54.000 0.188 0.000 0.826 73 D CB -0.574 40.344 40.800 0.197 0.000 0.973 73 D HN 0.044 nan 8.370 nan 0.000 0.460 74 D N 0.461 120.941 120.400 0.133 0.000 2.149 74 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 74 D C 2.154 178.524 176.300 0.117 0.000 0.990 74 D CA 0.737 54.800 54.000 0.104 0.000 0.839 74 D CB -0.125 40.728 40.800 0.088 0.000 0.948 74 D HN 0.206 nan 8.370 nan 0.000 0.460 75 R N 0.169 120.776 120.500 0.177 0.000 2.090 75 R HA 0.085 4.425 4.340 -0.000 0.000 0.228 75 R C 2.423 178.837 176.300 0.190 0.000 1.110 75 R CA 0.545 56.770 56.100 0.209 0.000 0.973 75 R CB 0.006 30.500 30.300 0.323 0.000 0.869 75 R HN 0.125 nan 8.270 nan 0.000 0.440 76 R N 0.380 120.955 120.500 0.126 0.000 2.091 76 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 76 R C 2.274 178.588 176.300 0.024 0.000 1.136 76 R CA 1.609 57.707 56.100 -0.004 0.000 0.959 76 R CB -0.391 29.764 30.300 -0.243 0.000 0.856 76 R HN 0.205 nan 8.270 nan 0.000 0.437 77 A N 0.635 123.476 122.820 0.035 0.000 2.019 77 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 77 A C 1.914 179.526 177.584 0.047 0.000 1.164 77 A CA 1.301 53.361 52.037 0.038 0.000 0.644 77 A CB -0.260 18.767 19.000 0.045 0.000 0.805 77 A HN 0.384 nan 8.150 nan 0.000 0.449 78 E N -1.666 118.573 120.200 0.064 0.000 2.400 78 E HA 0.205 4.555 4.350 -0.000 0.000 0.195 78 E C 1.210 177.846 176.600 0.060 0.000 1.012 78 E CA 0.652 57.088 56.400 0.060 0.000 0.875 78 E CB 0.001 29.742 29.700 0.068 0.000 0.859 78 E HN 0.671 nan 8.360 nan 0.000 0.498 79 G N 0.880 109.725 108.800 0.074 0.000 2.176 79 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 79 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 79 G C 0.909 175.863 174.900 0.091 0.000 0.986 79 G CA 0.731 45.875 45.100 0.073 0.000 0.643 79 G HN 0.389 nan 8.290 nan 0.000 0.522 80 T N -1.956 112.666 114.554 0.113 0.000 3.176 80 T HA 0.544 4.894 4.350 -0.000 0.000 0.263 80 T C 0.466 175.250 174.700 0.139 0.000 1.021 80 T CA -0.239 61.920 62.100 0.099 0.000 0.905 80 T CB 0.034 68.948 68.868 0.077 0.000 1.057 80 T HN 0.675 nan 8.240 nan 0.000 0.558 81 F N 4.676 124.646 119.950 0.033 0.000 2.471 81 F HA 0.368 4.895 4.527 -0.000 0.000 0.365 81 F C -1.264 174.554 175.800 0.031 0.000 1.095 81 F CA -2.489 55.534 58.000 0.038 0.000 1.174 81 F CB 1.359 40.373 39.000 0.023 0.000 1.105 81 F HN -0.036 nan 8.300 nan 0.000 0.535 82 P HA 0.101 nan 4.420 nan 0.000 0.231 82 P C 0.537 177.630 177.300 -0.345 0.000 1.168 82 P CA 0.314 63.218 63.100 -0.327 0.000 0.779 82 P CB 0.014 31.537 31.700 -0.294 0.000 0.844 83 G N 0.908 109.249 108.800 -0.766 0.000 2.527 83 G HA2 0.140 4.100 3.960 -0.000 0.000 0.248 83 G HA3 0.140 4.100 3.960 -0.000 0.000 0.248 83 G C -0.575 174.363 174.900 0.063 0.000 1.231 83 G CA -0.434 44.515 45.100 -0.252 0.000 0.838 83 G HN 0.107 nan 8.290 nan 0.000 0.570 84 K N 1.742 122.185 120.400 0.072 0.000 2.267 84 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 84 K C -0.110 176.526 176.600 0.060 0.000 1.078 84 K CA -0.366 55.962 56.287 0.068 0.000 0.903 84 K CB 0.265 32.783 32.500 0.031 0.000 1.111 84 K HN 0.381 nan 8.250 nan 0.000 0.475 85 I N 0.000 120.611 120.570 0.069 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 85 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494