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 1oco_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 0.000 175.912 175.900 0.021 0.000 0.000 11 Y CA 0.000 58.140 58.100 0.066 0.000 0.000 11 Y CB 0.000 38.492 38.460 0.054 0.000 0.000 12 Q N 2.239 121.807 119.800 -0.386 0.000 2.514 12 Q HA 0.293 4.633 4.340 -0.000 0.000 0.208 12 Q C -0.168 175.596 176.000 -0.393 0.000 0.938 12 Q CA 0.697 56.353 55.803 -0.246 0.000 0.892 12 Q CB 1.538 30.176 28.738 -0.165 0.000 1.050 12 Q HN 0.587 nan 8.270 nan 0.000 0.595 13 T N -0.759 113.377 114.554 -0.696 0.000 2.827 13 T HA 0.492 4.842 4.350 -0.000 0.000 0.328 13 T C -1.818 172.564 174.700 -0.530 0.000 1.598 13 T CA -0.234 61.559 62.100 -0.512 0.000 1.043 13 T CB 1.428 70.179 68.868 -0.195 0.000 1.447 13 T HN 0.260 nan 8.240 nan 0.000 0.491 14 A N 4.434 127.106 122.820 -0.247 0.000 2.580 14 A HA 0.461 4.781 4.320 -0.000 0.000 0.244 14 A C -1.724 175.844 177.584 -0.028 0.000 1.045 14 A CA -0.284 51.682 52.037 -0.119 0.000 0.761 14 A CB -0.617 18.356 19.000 -0.046 0.000 0.962 14 A HN 0.625 nan 8.150 nan 0.000 0.512 15 P HA 0.276 nan 4.420 nan 0.000 0.277 15 P C -0.140 177.278 177.300 0.197 0.000 1.271 15 P CA -0.542 62.649 63.100 0.151 0.000 0.795 15 P CB 0.386 32.219 31.700 0.222 0.000 1.101 16 F N 1.045 121.056 119.950 0.101 0.000 2.563 16 F HA 0.143 4.670 4.527 -0.000 0.000 0.363 16 F C 0.289 176.186 175.800 0.161 0.000 1.123 16 F CA 0.422 58.490 58.000 0.114 0.000 1.307 16 F CB 0.069 39.121 39.000 0.087 0.000 1.115 16 F HN 0.127 nan 8.300 nan 0.000 0.592 17 D N 3.619 123.556 120.400 -0.773 0.000 2.420 17 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 17 D C 0.843 176.720 176.300 -0.705 0.000 1.185 17 D CA 0.181 53.931 54.000 -0.417 0.000 0.904 17 D CB 1.275 42.109 40.800 0.057 0.000 1.102 17 D HN 0.583 nan 8.370 nan 0.000 0.534 18 S N 3.928 119.322 115.700 -0.510 0.000 2.428 18 S HA -0.301 4.169 4.470 -0.000 0.000 0.240 18 S C 1.594 176.114 174.600 -0.132 0.000 1.036 18 S CA 1.026 59.136 58.200 -0.150 0.000 1.009 18 S CB -0.359 62.914 63.200 0.121 0.000 0.803 18 S HN 0.670 nan 8.310 nan 0.000 0.486 19 R N -0.025 120.354 120.500 -0.202 0.000 2.323 19 R HA 0.180 4.520 4.340 -0.000 0.000 0.198 19 R C -0.692 175.240 176.300 -0.612 0.000 0.988 19 R CA 0.335 56.203 56.100 -0.387 0.000 1.041 19 R CB -0.499 29.507 30.300 -0.490 0.000 0.926 19 R HN 0.548 nan 8.270 nan 0.000 0.476 20 F N 1.064 120.963 119.950 -0.085 0.000 2.946 20 F HA 0.326 4.853 4.527 -0.000 0.000 0.375 20 F C -2.048 173.711 175.800 -0.069 0.000 1.320 20 F CA -1.977 56.002 58.000 -0.034 0.000 1.181 20 F CB 2.041 41.034 39.000 -0.012 0.000 2.051 20 F HN -0.121 nan 8.300 nan 0.000 0.622 21 P HA 0.076 nan 4.420 nan 0.000 0.255 21 P C -0.389 177.065 177.300 0.256 0.000 1.248 21 P CA 0.539 63.789 63.100 0.251 0.000 0.807 21 P CB 0.572 32.448 31.700 0.293 0.000 1.150 22 N N 0.024 118.840 118.700 0.193 0.000 2.483 22 N HA 0.111 4.851 4.740 -0.000 0.000 0.285 22 N C 1.090 176.684 175.510 0.140 0.000 1.210 22 N CA -0.568 52.575 53.050 0.155 0.000 0.931 22 N CB 0.936 39.497 38.487 0.123 0.000 1.220 22 N HN -0.131 nan 8.380 nan 0.000 0.542 23 Q N 0.459 120.325 119.800 0.110 0.000 2.197 23 Q HA -0.184 4.156 4.340 -0.000 0.000 0.211 23 Q C 0.086 176.140 176.000 0.091 0.000 0.993 23 Q CA 1.466 57.324 55.803 0.091 0.000 0.883 23 Q CB -0.079 28.702 28.738 0.072 0.000 0.916 23 Q HN 0.501 nan 8.270 nan 0.000 0.418 24 N N -0.035 118.725 118.700 0.101 0.000 2.401 24 N HA -0.025 4.715 4.740 -0.000 0.000 0.255 24 N C -0.078 175.507 175.510 0.125 0.000 1.110 24 N CA -0.234 52.880 53.050 0.107 0.000 0.949 24 N CB 0.444 38.994 38.487 0.105 0.000 1.110 24 N HN 0.176 nan 8.380 nan 0.000 0.490 25 Q N 1.858 121.719 119.800 0.103 0.000 2.247 25 Q HA 0.027 4.367 4.340 -0.000 0.000 0.211 25 Q C 1.202 177.252 176.000 0.084 0.000 0.861 25 Q CA 0.160 56.001 55.803 0.064 0.000 0.949 25 Q CB 0.539 29.289 28.738 0.020 0.000 1.115 25 Q HN 0.692 nan 8.270 nan 0.000 0.507 26 T N 0.910 115.571 114.554 0.178 0.000 2.714 26 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 26 T C 1.779 176.657 174.700 0.296 0.000 1.036 26 T CA 1.186 63.476 62.100 0.317 0.000 1.148 26 T CB 0.062 69.102 68.868 0.286 0.000 0.856 26 T HN 0.187 nan 8.240 nan 0.000 0.462 27 R N 0.795 121.414 120.500 0.199 0.000 2.090 27 R HA 0.037 4.377 4.340 -0.000 0.000 0.228 27 R C 2.431 178.692 176.300 -0.065 0.000 1.110 27 R CA 0.793 57.041 56.100 0.247 0.000 0.973 27 R CB -0.698 29.859 30.300 0.428 0.000 0.869 27 R HN 0.321 nan 8.270 nan 0.000 0.440 28 N N 0.984 119.324 118.700 -0.599 0.000 2.094 28 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 28 N C 1.946 177.307 175.510 -0.249 0.000 1.023 28 N CA 1.517 53.951 53.050 -1.027 0.000 0.857 28 N CB -0.540 37.485 38.487 -0.770 0.000 1.013 28 N HN 0.248 nan 8.380 nan 0.000 0.426 29 c N 0.238 118.862 118.600 0.040 0.000 2.455 29 c HA -0.085 4.485 4.570 -0.000 0.000 0.281 29 c C 2.580 176.905 174.090 0.392 0.000 1.237 29 c CA 1.006 57.496 56.329 0.268 0.000 1.726 29 c CB -1.814 40.935 42.510 0.398 0.000 2.068 29 c HN 0.672 nan 8.230 nan 0.000 0.466 30 W N 1.090 122.540 121.300 0.250 0.000 2.302 30 W HA -0.269 4.391 4.660 -0.000 0.000 0.320 30 W C 2.422 178.981 176.519 0.066 0.000 1.241 30 W CA 2.281 59.678 57.345 0.087 0.000 1.264 30 W CB -0.865 28.616 29.460 0.035 0.000 1.154 30 W HN 0.507 nan 8.180 nan 0.000 0.483 31 Q N 0.929 120.774 119.800 0.075 0.000 2.030 31 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 31 Q C 1.912 177.880 176.000 -0.053 0.000 0.986 31 Q CA 2.328 58.136 55.803 0.008 0.000 0.843 31 Q CB -1.041 27.882 28.738 0.308 0.000 0.904 31 Q HN 0.266 nan 8.270 nan 0.000 0.420 32 N N -0.960 117.776 118.700 0.059 0.000 2.309 32 N HA -0.168 4.572 4.740 -0.000 0.000 0.182 32 N C 1.494 177.082 175.510 0.131 0.000 1.018 32 N CA 1.102 54.235 53.050 0.137 0.000 0.876 32 N CB -0.255 38.387 38.487 0.258 0.000 0.972 32 N HN 0.373 nan 8.380 nan 0.000 0.434 33 Y N 1.582 121.795 120.300 -0.145 0.000 2.263 33 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 33 Y C 2.220 177.946 175.900 -0.290 0.000 1.130 33 Y CA 0.943 58.799 58.100 -0.406 0.000 1.179 33 Y CB -0.190 38.013 38.460 -0.429 0.000 0.998 33 Y HN -0.063 nan 8.280 nan 0.000 0.532 34 L N -0.448 120.605 121.223 -0.284 0.000 2.007 34 L HA -0.195 4.145 4.340 -0.000 0.000 0.205 34 L C 2.123 178.841 176.870 -0.254 0.000 1.073 34 L CA 1.523 56.164 54.840 -0.332 0.000 0.744 34 L CB -0.627 41.161 42.059 -0.453 0.000 0.898 34 L HN 0.124 nan 8.230 nan 0.000 0.435 35 D N -0.189 120.036 120.400 -0.293 0.000 2.170 35 D HA -0.277 4.363 4.640 -0.000 0.000 0.193 35 D C 1.779 177.832 176.300 -0.411 0.000 1.004 35 D CA 1.527 55.249 54.000 -0.464 0.000 0.860 35 D CB -0.264 40.048 40.800 -0.814 0.000 0.931 35 D HN 0.224 nan 8.370 nan 0.000 0.448 36 F N 1.021 120.783 119.950 -0.313 0.000 2.031 36 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 36 F C 2.410 178.095 175.800 -0.192 0.000 1.133 36 F CA 1.791 59.752 58.000 -0.065 0.000 1.188 36 F CB -0.801 38.237 39.000 0.063 0.000 0.974 36 F HN 0.006 nan 8.300 nan 0.000 0.473 37 H N -0.046 118.714 119.070 -0.516 0.000 2.457 37 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 37 H C 2.292 177.349 175.328 -0.453 0.000 1.092 37 H CA 1.899 57.571 56.048 -0.626 0.000 1.309 37 H CB -0.183 29.271 29.762 -0.513 0.000 1.382 37 H HN 0.271 nan 8.280 nan 0.000 0.535 38 R N -0.891 119.461 120.500 -0.246 0.000 2.075 38 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 38 R C 2.540 178.728 176.300 -0.187 0.000 1.114 38 R CA 1.093 57.084 56.100 -0.181 0.000 0.972 38 R CB -0.657 29.556 30.300 -0.145 0.000 0.869 38 R HN 0.367 nan 8.270 nan 0.000 0.437 39 c N 1.291 119.764 118.600 -0.212 0.000 2.462 39 c HA -0.098 4.472 4.570 -0.000 0.000 0.278 39 c C 2.560 176.520 174.090 -0.218 0.000 1.253 39 c CA 1.004 57.250 56.329 -0.137 0.000 1.713 39 c CB -0.688 41.823 42.510 0.001 0.000 2.049 39 c HN 0.534 nan 8.230 nan 0.000 0.477 40 E N 0.512 120.449 120.200 -0.438 0.000 2.049 40 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 40 E C 2.296 178.742 176.600 -0.257 0.000 1.007 40 E CA 1.788 57.921 56.400 -0.445 0.000 0.809 40 E CB -0.349 28.862 29.700 -0.816 0.000 0.749 40 E HN 0.644 nan 8.360 nan 0.000 0.450 41 K N -0.032 120.227 120.400 -0.235 0.000 2.074 41 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 41 K C 2.002 178.542 176.600 -0.100 0.000 1.048 41 K CA 1.199 57.403 56.287 -0.138 0.000 0.926 41 K CB -0.214 32.218 32.500 -0.114 0.000 0.713 41 K HN 0.199 nan 8.250 nan 0.000 0.444 42 A N 1.599 124.360 122.820 -0.100 0.000 1.834 42 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 42 A C 2.059 179.608 177.584 -0.058 0.000 1.203 42 A CA 2.032 54.029 52.037 -0.066 0.000 0.621 42 A CB -0.587 18.378 19.000 -0.057 0.000 0.841 42 A HN 0.300 nan 8.150 nan 0.000 0.446 43 M N -0.010 119.552 119.600 -0.064 0.000 2.331 43 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 43 M C 1.993 178.264 176.300 -0.048 0.000 1.072 43 M CA 1.987 57.257 55.300 -0.050 0.000 1.065 43 M CB -2.243 30.325 32.600 -0.054 0.000 1.392 43 M HN 0.481 nan 8.290 nan 0.000 0.427 44 T N 0.763 115.281 114.554 -0.060 0.000 2.770 44 T HA 0.135 4.486 4.350 -0.000 0.000 0.258 44 T C 1.235 175.913 174.700 -0.037 0.000 1.039 44 T CA 1.236 63.307 62.100 -0.049 0.000 1.143 44 T CB -0.103 68.730 68.868 -0.058 0.000 0.866 44 T HN 0.495 nan 8.240 nan 0.000 0.428 45 A N 1.190 123.987 122.820 -0.039 0.000 2.916 45 A HA 0.348 4.668 4.320 -0.000 0.000 0.254 45 A C 1.329 178.898 177.584 -0.025 0.000 1.544 45 A CA 0.281 52.300 52.037 -0.029 0.000 1.224 45 A CB -0.468 18.514 19.000 -0.030 0.000 1.012 45 A HN 0.418 nan 8.150 nan 0.000 0.636 46 K N -1.855 118.531 120.400 -0.024 0.000 2.183 46 K HA 0.144 4.464 4.320 -0.000 0.000 0.145 46 K C 1.182 177.772 176.600 -0.018 0.000 2.020 46 K CA 1.114 57.390 56.287 -0.019 0.000 1.116 46 K CB -0.688 31.800 32.500 -0.021 0.000 2.056 46 K HN 1.110 nan 8.250 nan 0.000 0.480 47 G N 0.962 109.750 108.800 -0.020 0.000 5.059 47 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.336 47 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.336 47 G C 0.811 175.701 174.900 -0.016 0.000 1.364 47 G CA 1.224 46.313 45.100 -0.017 0.000 1.020 47 G HN 1.269 nan 8.290 nan 0.000 0.807 48 G N 0.827 109.619 108.800 -0.013 0.000 2.371 48 G HA2 0.072 4.032 3.960 -0.000 0.000 0.299 48 G HA3 0.072 4.032 3.960 -0.000 0.000 0.299 48 G C 0.457 175.350 174.900 -0.010 0.000 1.014 48 G CA 1.292 46.385 45.100 -0.011 0.000 1.097 48 G HN 2.128 nan 8.290 nan 0.000 0.512 49 D N -2.702 117.692 120.400 -0.009 0.000 2.911 49 D HA -0.337 4.303 4.640 -0.000 0.000 0.227 49 D C 1.437 177.731 176.300 -0.009 0.000 1.164 49 D CA 1.727 55.722 54.000 -0.008 0.000 0.782 49 D CB -2.054 38.742 40.800 -0.007 0.000 1.094 49 D HN 2.057 nan 8.370 nan 0.000 0.425 50 V N -3.155 116.751 119.914 -0.012 0.000 4.614 50 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 50 V C 0.942 177.029 176.094 -0.012 0.000 0.564 50 V CA 1.186 63.478 62.300 -0.014 0.000 0.790 50 V CB -2.966 28.850 31.823 -0.013 0.000 0.747 50 V HN 0.653 nan 8.190 nan 0.000 1.119 51 S N -0.580 115.113 115.700 -0.011 0.000 2.573 51 S HA 0.694 5.164 4.470 -0.000 0.000 0.277 51 S C 0.113 174.710 174.600 -0.005 0.000 1.346 51 S CA -0.099 58.097 58.200 -0.006 0.000 1.034 51 S CB 1.853 65.050 63.200 -0.005 0.000 0.879 51 S HN 2.156 nan 8.310 nan 0.000 0.528 52 V N -2.091 117.826 119.914 0.006 0.000 2.789 52 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 52 V C 0.042 176.166 176.094 0.050 0.000 1.073 52 V CA -1.380 60.933 62.300 0.021 0.000 0.921 52 V CB 0.659 32.501 31.823 0.031 0.000 1.009 52 V HN 1.222 nan 8.190 nan 0.000 0.426 53 c N 1.409 120.057 118.600 0.080 0.000 2.756 53 c HA 0.449 5.019 4.570 -0.000 0.000 0.504 53 c C 1.419 175.666 174.090 0.261 0.000 1.028 53 c CA -0.087 56.329 56.329 0.146 0.000 1.167 53 c CB -1.874 40.761 42.510 0.209 0.000 1.444 53 c HN 1.109 nan 8.230 nan 0.000 0.577 54 E N 1.859 122.149 120.200 0.150 0.000 2.107 54 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 54 E C 1.866 178.479 176.600 0.021 0.000 0.982 54 E CA 1.125 57.581 56.400 0.094 0.000 0.809 54 E CB -0.258 29.454 29.700 0.021 0.000 0.756 54 E HN 0.842 nan 8.360 nan 0.000 0.459 55 W N 0.445 121.624 121.300 -0.202 0.000 2.304 55 W HA -0.336 4.324 4.660 -0.000 0.000 0.315 55 W C 1.085 177.489 176.519 -0.190 0.000 1.233 55 W CA 1.866 59.051 57.345 -0.267 0.000 1.261 55 W CB -0.497 28.752 29.460 -0.351 0.000 1.150 55 W HN 0.201 nan 8.180 nan 0.000 0.494 56 Y N 0.355 120.767 120.300 0.187 0.000 2.181 56 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 56 Y C 2.798 178.662 175.900 -0.060 0.000 1.146 56 Y CA 2.067 60.243 58.100 0.127 0.000 1.164 56 Y CB -1.496 37.188 38.460 0.373 0.000 0.982 56 Y HN -0.015 nan 8.280 nan 0.000 0.515 57 R N 0.117 120.511 120.500 -0.178 0.000 2.115 57 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 57 R C 2.195 178.009 176.300 -0.809 0.000 1.100 57 R CA 0.625 56.219 56.100 -0.843 0.000 0.980 57 R CB 0.127 29.700 30.300 -1.211 0.000 0.875 57 R HN 0.103 nan 8.270 nan 0.000 0.445 58 R N 0.137 120.268 120.500 -0.615 0.000 2.062 58 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 58 R C 2.273 178.226 176.300 -0.579 0.000 1.136 58 R CA 1.153 56.819 56.100 -0.723 0.000 0.948 58 R CB -1.028 28.633 30.300 -1.065 0.000 0.845 58 R HN 0.117 nan 8.270 nan 0.000 0.430 59 V N 1.388 120.977 119.914 -0.541 0.000 2.233 59 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 59 V C 2.333 178.372 176.094 -0.092 0.000 1.050 59 V CA 2.160 64.286 62.300 -0.290 0.000 1.010 59 V CB -0.904 30.711 31.823 -0.348 0.000 0.637 59 V HN 0.391 nan 8.190 nan 0.000 0.444 60 Y N 0.736 120.993 120.300 -0.071 0.000 2.315 60 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 60 Y C 2.221 178.131 175.900 0.018 0.000 1.154 60 Y CA 1.296 59.423 58.100 0.045 0.000 1.229 60 Y CB -0.643 37.921 38.460 0.172 0.000 0.980 60 Y HN 0.022 nan 8.280 nan 0.000 0.540 61 K N 0.624 120.740 120.400 -0.473 0.000 2.148 61 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 61 K C 2.162 178.665 176.600 -0.162 0.000 1.050 61 K CA 1.157 57.205 56.287 -0.400 0.000 0.942 61 K CB -0.247 31.926 32.500 -0.546 0.000 0.724 61 K HN 0.463 nan 8.250 nan 0.000 0.446 62 S N 1.294 116.920 115.700 -0.123 0.000 2.345 62 S HA -0.008 4.462 4.470 -0.000 0.000 0.219 62 S C 2.057 176.624 174.600 -0.055 0.000 1.031 62 S CA 0.899 59.064 58.200 -0.058 0.000 0.984 62 S CB -0.104 63.093 63.200 -0.005 0.000 0.874 62 S HN 0.184 nan 8.310 nan 0.000 0.451 63 L N 0.676 121.878 121.223 -0.034 0.000 2.162 63 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 63 L C 0.665 177.478 176.870 -0.095 0.000 1.086 63 L CA 0.066 54.877 54.840 -0.047 0.000 0.778 63 L CB -0.519 41.531 42.059 -0.015 0.000 0.928 63 L HN 0.262 nan 8.230 nan 0.000 0.446 64 c N 1.983 120.573 118.600 -0.016 0.000 2.585 64 c HA 0.279 4.849 4.570 -0.000 0.000 0.406 64 c C -1.678 172.233 174.090 -0.297 0.000 1.312 64 c CA -1.426 54.834 56.329 -0.115 0.000 1.924 64 c CB -0.160 42.458 42.510 0.180 0.000 2.578 64 c HN 0.160 nan 8.230 nan 0.000 0.580 65 P HA 0.172 nan 4.420 nan 0.000 0.271 65 P C 0.843 177.943 177.300 -0.333 0.000 1.216 65 P CA 0.068 62.833 63.100 -0.557 0.000 0.776 65 P CB 0.679 31.851 31.700 -0.879 0.000 0.881 66 I N 1.761 122.223 120.570 -0.179 0.000 2.113 66 I HA -0.387 3.783 4.170 -0.000 0.000 0.242 66 I C 2.376 178.458 176.117 -0.059 0.000 1.057 66 I CA 2.555 63.807 61.300 -0.080 0.000 1.314 66 I CB -0.722 37.245 38.000 -0.055 0.000 1.022 66 I HN 0.391 nan 8.210 nan 0.000 0.408 67 S N -0.493 115.176 115.700 -0.052 0.000 2.419 67 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 67 S C 1.500 176.097 174.600 -0.005 0.000 1.019 67 S CA 1.095 59.297 58.200 0.003 0.000 0.982 67 S CB -0.640 62.589 63.200 0.048 0.000 0.789 67 S HN 0.438 nan 8.310 nan 0.000 0.490 68 W N 1.672 122.704 121.300 -0.447 0.000 2.380 68 W HA 0.118 4.778 4.660 0.000 0.000 0.317 68 W C 2.554 178.426 176.519 -1.079 0.000 1.196 68 W CA -0.609 56.160 57.345 -0.960 0.000 1.307 68 W CB -1.459 27.312 29.460 -1.149 0.000 1.157 68 W HN 0.092 nan 8.180 nan 0.000 0.483 69 V N 0.822 120.543 119.914 -0.322 0.000 2.282 69 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 69 V C 2.292 178.444 176.094 0.098 0.000 1.057 69 V CA 2.494 64.803 62.300 0.015 0.000 1.032 69 V CB -1.334 30.636 31.823 0.246 0.000 0.645 69 V HN 0.137 nan 8.190 nan 0.000 0.447 70 S N 0.535 116.257 115.700 0.037 0.000 2.343 70 S HA -0.234 4.236 4.470 -0.000 0.000 0.219 70 S C 2.160 176.806 174.600 0.076 0.000 1.033 70 S CA 2.000 60.243 58.200 0.072 0.000 1.014 70 S CB -0.993 62.232 63.200 0.041 0.000 0.915 70 S HN 0.832 nan 8.310 nan 0.000 0.435 71 T N -0.659 113.897 114.554 0.003 0.000 2.759 71 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 71 T C 1.447 176.271 174.700 0.206 0.000 1.042 71 T CA 1.188 63.315 62.100 0.046 0.000 1.140 71 T CB -0.584 68.264 68.868 -0.033 0.000 0.864 71 T HN 0.397 nan 8.240 nan 0.000 0.455 72 W N 2.338 123.692 121.300 0.091 0.000 2.378 72 W HA 0.068 4.728 4.660 -0.000 0.000 0.313 72 W C 2.102 178.688 176.519 0.112 0.000 1.197 72 W CA 0.283 57.708 57.345 0.133 0.000 1.304 72 W CB -1.229 28.145 29.460 -0.142 0.000 1.148 72 W HN 0.294 nan 8.180 nan 0.000 0.494 73 D N 0.228 120.837 120.400 0.349 0.000 2.116 73 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 73 D C 1.468 177.858 176.300 0.150 0.000 0.998 73 D CA 1.980 56.106 54.000 0.209 0.000 0.836 73 D CB -0.729 40.205 40.800 0.223 0.000 0.951 73 D HN 0.100 nan 8.370 nan 0.000 0.449 74 D N 0.093 120.586 120.400 0.156 0.000 2.106 74 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 74 D C 2.154 178.535 176.300 0.135 0.000 0.997 74 D CA 1.073 55.147 54.000 0.123 0.000 0.834 74 D CB -0.068 40.797 40.800 0.109 0.000 0.956 74 D HN -0.044 nan 8.370 nan 0.000 0.448 75 R N 0.375 120.993 120.500 0.197 0.000 2.103 75 R HA 0.001 4.341 4.340 -0.000 0.000 0.242 75 R C 2.251 178.671 176.300 0.199 0.000 1.142 75 R CA 1.121 57.357 56.100 0.227 0.000 0.960 75 R CB -0.316 30.200 30.300 0.361 0.000 0.858 75 R HN 0.220 nan 8.270 nan 0.000 0.439 76 R N -0.438 120.148 120.500 0.145 0.000 2.096 76 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 76 R C 2.174 178.499 176.300 0.041 0.000 1.127 76 R CA 1.342 57.456 56.100 0.022 0.000 0.968 76 R CB -0.435 29.754 30.300 -0.184 0.000 0.861 76 R HN 0.249 nan 8.270 nan 0.000 0.440 77 A N 2.138 124.992 122.820 0.058 0.000 1.845 77 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 77 A C 1.984 179.600 177.584 0.054 0.000 1.195 77 A CA 1.711 53.780 52.037 0.053 0.000 0.616 77 A CB -0.518 18.518 19.000 0.059 0.000 0.832 77 A HN 0.547 nan 8.150 nan 0.000 0.443 78 E N -0.801 119.439 120.200 0.066 0.000 2.516 78 E HA 0.271 4.621 4.350 -0.000 0.000 0.199 78 E C 0.933 177.570 176.600 0.062 0.000 1.069 78 E CA 0.520 56.956 56.400 0.059 0.000 0.876 78 E CB -0.611 29.125 29.700 0.060 0.000 0.843 78 E HN 0.949 nan 8.360 nan 0.000 0.530 79 G N 1.333 110.178 108.800 0.076 0.000 2.225 79 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 79 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 79 G C 0.548 175.504 174.900 0.092 0.000 1.060 79 G CA 0.672 45.820 45.100 0.079 0.000 0.833 79 G HN 0.533 nan 8.290 nan 0.000 0.498 80 T N -2.971 111.655 114.554 0.120 0.000 3.252 80 T HA 0.481 4.831 4.350 -0.000 0.000 0.286 80 T C 0.346 175.135 174.700 0.148 0.000 1.013 80 T CA -0.283 61.881 62.100 0.105 0.000 0.914 80 T CB 0.103 69.016 68.868 0.076 0.000 1.131 80 T HN 0.850 nan 8.240 nan 0.000 0.529 81 F N 5.186 125.158 119.950 0.038 0.000 2.466 81 F HA 0.373 4.900 4.527 -0.000 0.000 0.363 81 F C -1.008 174.811 175.800 0.031 0.000 1.109 81 F CA -2.382 55.643 58.000 0.042 0.000 1.161 81 F CB 1.288 40.306 39.000 0.029 0.000 1.117 81 F HN -0.052 nan 8.300 nan 0.000 0.539 82 P HA 0.028 nan 4.420 nan 0.000 0.234 82 P C 0.483 177.607 177.300 -0.293 0.000 1.167 82 P CA 0.463 63.396 63.100 -0.278 0.000 0.763 82 P CB 0.016 31.549 31.700 -0.278 0.000 0.835 83 G N 0.439 108.883 108.800 -0.595 0.000 2.451 83 G HA2 0.371 4.331 3.960 -0.000 0.000 0.303 83 G HA3 0.371 4.331 3.960 -0.000 0.000 0.303 83 G C -0.864 174.102 174.900 0.111 0.000 1.166 83 G CA -0.321 44.689 45.100 -0.151 0.000 0.884 83 G HN -0.116 nan 8.290 nan 0.000 0.514 84 K N 0.372 120.837 120.400 0.108 0.000 2.253 84 K HA 0.549 4.869 4.320 -0.000 0.000 0.277 84 K C -0.108 176.531 176.600 0.066 0.000 1.053 84 K CA -0.228 56.112 56.287 0.089 0.000 0.892 84 K CB 0.827 33.355 32.500 0.046 0.000 1.102 84 K HN 0.362 nan 8.250 nan 0.000 0.469 85 I N 0.000 120.607 120.570 0.061 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 85 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494