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 3ig9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGGYVNIKTF THPAGEGKEV KGMEVSVPFE IYSNEHRIAD AHYQTFPSEK DATA SEQUENCE AAYTTVVTDA ADWRTKNAAM FTPTPVS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.017 176.300 -0.471 0.000 0.000 1 M CA 0.000 55.070 55.300 -0.384 0.000 0.000 1 M CB 0.000 32.308 32.600 -0.487 0.000 0.000 2 G N -0.805 107.765 108.800 -0.383 0.000 3.211 2 G HA2 0.798 4.758 3.960 -0.000 0.000 0.167 2 G HA3 0.798 4.758 3.960 -0.000 0.000 0.167 2 G C 0.141 174.901 174.900 -0.233 0.000 1.212 2 G CA 0.374 45.328 45.100 -0.243 0.000 0.928 2 G HN 1.415 nan 8.290 nan 0.000 0.607 3 G N -1.468 107.216 108.800 -0.194 0.000 2.525 3 G HA2 0.010 3.970 3.960 -0.000 0.000 0.248 3 G HA3 0.010 3.970 3.960 -0.000 0.000 0.248 3 G C -0.709 173.977 174.900 -0.358 0.000 1.238 3 G CA 0.350 45.356 45.100 -0.158 0.000 0.926 3 G HN 1.090 nan 8.290 nan 0.000 0.574 4 Y N -1.677 118.624 120.300 0.002 0.000 2.605 4 Y HA 0.616 5.166 4.550 -0.000 0.000 0.343 4 Y C 0.358 176.219 175.900 -0.064 0.000 1.036 4 Y CA -0.865 57.216 58.100 -0.031 0.000 1.065 4 Y CB 2.359 40.773 38.460 -0.077 0.000 1.288 4 Y HN 0.478 nan 8.280 nan 0.000 0.481 5 V N 2.777 122.657 119.914 -0.056 0.000 2.357 5 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 5 V C -0.723 175.222 176.094 -0.247 0.000 1.018 5 V CA -1.137 60.986 62.300 -0.294 0.000 0.841 5 V CB 0.946 32.222 31.823 -0.911 0.000 0.991 5 V HN 0.686 nan 8.190 nan 0.000 0.437 6 N N 5.310 123.933 118.700 -0.129 0.000 2.422 6 N HA 0.556 5.296 4.740 -0.000 0.000 0.266 6 N C -0.869 174.692 175.510 0.086 0.000 1.007 6 N CA -0.252 52.778 53.050 -0.034 0.000 0.941 6 N CB 2.373 40.734 38.487 -0.211 0.000 1.115 6 N HN 0.471 nan 8.380 nan 0.000 0.492 7 I N 1.283 121.972 120.570 0.199 0.000 2.389 7 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 7 I C 0.238 176.459 176.117 0.173 0.000 0.999 7 I CA -0.519 60.878 61.300 0.162 0.000 1.129 7 I CB 1.651 39.733 38.000 0.136 0.000 1.288 7 I HN 0.224 nan 8.210 nan 0.000 0.444 8 K N 4.975 125.443 120.400 0.113 0.000 2.307 8 K HA 0.665 4.985 4.320 -0.000 0.000 0.263 8 K C -0.496 176.033 176.600 -0.119 0.000 0.973 8 K CA -0.422 55.792 56.287 -0.122 0.000 0.846 8 K CB 1.162 33.567 32.500 -0.159 0.000 1.100 8 K HN 0.778 nan 8.250 nan 0.000 0.438 9 T N 0.123 114.559 114.554 -0.197 0.000 2.940 9 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 9 T C -0.439 174.093 174.700 -0.280 0.000 1.033 9 T CA -0.704 61.368 62.100 -0.047 0.000 1.033 9 T CB 0.646 69.536 68.868 0.037 0.000 1.079 9 T HN 0.279 nan 8.240 nan 0.000 0.496 10 F N 0.451 120.458 119.950 0.095 0.000 2.482 10 F HA 0.436 4.963 4.527 -0.000 0.000 0.331 10 F C 1.080 176.958 175.800 0.129 0.000 1.115 10 F CA -0.925 57.120 58.000 0.075 0.000 0.955 10 F CB 1.900 40.934 39.000 0.057 0.000 1.136 10 F HN 0.580 nan 8.300 nan 0.000 0.452 11 T N 2.278 116.968 114.554 0.226 0.000 2.933 11 T HA 0.187 4.537 4.350 -0.000 0.000 0.306 11 T C -0.660 174.168 174.700 0.213 0.000 1.045 11 T CA 0.553 62.750 62.100 0.161 0.000 1.143 11 T CB -0.361 68.548 68.868 0.068 0.000 1.003 11 T HN 0.777 nan 8.240 nan 0.000 0.540 12 H N 0.028 119.070 119.070 -0.047 0.000 3.094 12 H HA 0.538 5.094 4.556 -0.000 0.000 0.346 12 H C -3.352 171.937 175.328 -0.065 0.000 1.238 12 H CA -2.329 53.660 56.048 -0.100 0.000 1.209 12 H CB 0.456 30.048 29.762 -0.283 0.000 1.911 12 H HN 0.279 nan 8.280 nan 0.000 0.540 13 P HA 0.303 nan 4.420 nan 0.000 0.270 13 P C -0.681 176.555 177.300 -0.106 0.000 1.223 13 P CA -0.118 62.934 63.100 -0.080 0.000 0.785 13 P CB 0.716 32.410 31.700 -0.010 0.000 0.923 14 A N 1.741 124.507 122.820 -0.089 0.000 3.307 14 A HA 0.617 4.937 4.320 -0.000 0.000 0.289 14 A C 0.140 177.714 177.584 -0.016 0.000 1.138 14 A CA 0.135 52.142 52.037 -0.049 0.000 0.860 14 A CB -0.397 18.538 19.000 -0.108 0.000 1.318 14 A HN 0.842 nan 8.150 nan 0.000 0.551 15 G N 0.252 109.054 108.800 0.004 0.000 2.758 15 G HA2 0.032 3.992 3.960 -0.000 0.000 0.686 15 G HA3 0.032 3.992 3.960 -0.000 0.000 0.686 15 G C -0.314 174.584 174.900 -0.004 0.000 1.389 15 G CA -0.145 44.958 45.100 0.005 0.000 0.845 15 G HN 1.031 nan 8.290 nan 0.000 0.572 16 E N 0.357 120.557 120.200 -0.001 0.000 2.415 16 E HA 0.406 4.756 4.350 -0.000 0.000 0.263 16 E C 1.596 178.191 176.600 -0.008 0.000 0.995 16 E CA 1.571 57.969 56.400 -0.003 0.000 0.915 16 E CB -0.066 29.634 29.700 -0.000 0.000 0.951 16 E HN 2.289 nan 8.360 nan 0.000 0.449 17 G N 3.671 112.465 108.800 -0.011 0.000 2.212 17 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.266 17 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.266 17 G C 0.101 174.989 174.900 -0.021 0.000 0.978 17 G CA 0.774 45.866 45.100 -0.014 0.000 0.632 17 G HN 0.507 nan 8.290 nan 0.000 0.537 18 K N 0.286 120.670 120.400 -0.027 0.000 2.313 18 K HA 0.744 5.064 4.320 -0.000 0.000 0.235 18 K C 0.032 176.592 176.600 -0.066 0.000 1.035 18 K CA -0.366 55.897 56.287 -0.040 0.000 0.868 18 K CB 1.692 34.173 32.500 -0.033 0.000 1.232 18 K HN 0.535 nan 8.250 nan 0.000 0.459 19 E N -1.337 118.806 120.200 -0.096 0.000 2.409 19 E HA 0.321 4.671 4.350 -0.000 0.000 0.280 19 E C -1.650 174.823 176.600 -0.212 0.000 1.079 19 E CA -0.987 55.310 56.400 -0.172 0.000 0.840 19 E CB 1.297 30.916 29.700 -0.135 0.000 1.309 19 E HN 0.148 nan 8.360 nan 0.000 0.447 20 V N 1.551 121.231 119.914 -0.389 0.000 2.378 20 V HA 0.375 4.495 4.120 -0.000 0.000 0.288 20 V C -0.326 175.660 176.094 -0.179 0.000 1.016 20 V CA -0.806 61.325 62.300 -0.281 0.000 0.840 20 V CB 1.239 32.894 31.823 -0.280 0.000 0.994 20 V HN 0.548 nan 8.190 nan 0.000 0.431 21 K N 2.788 123.135 120.400 -0.087 0.000 2.218 21 K HA 0.538 4.858 4.320 -0.000 0.000 0.276 21 K C 0.737 177.322 176.600 -0.025 0.000 1.022 21 K CA -0.091 56.168 56.287 -0.047 0.000 0.946 21 K CB 1.206 33.677 32.500 -0.049 0.000 1.000 21 K HN 0.898 nan 8.250 nan 0.000 0.468 22 G N 2.508 111.298 108.800 -0.017 0.000 2.491 22 G HA2 0.351 4.311 3.960 -0.000 0.000 0.242 22 G HA3 0.351 4.311 3.960 -0.000 0.000 0.242 22 G C -0.216 174.615 174.900 -0.115 0.000 1.266 22 G CA -0.350 44.711 45.100 -0.065 0.000 0.844 22 G HN 0.663 nan 8.290 nan 0.000 0.571 23 M N -0.077 119.431 119.600 -0.153 0.000 2.618 23 M HA 0.740 5.220 4.480 -0.000 0.000 0.281 23 M C -1.329 174.822 176.300 -0.248 0.000 1.267 23 M CA -0.885 54.319 55.300 -0.159 0.000 0.845 23 M CB 2.642 35.187 32.600 -0.091 0.000 1.732 23 M HN 0.351 nan 8.290 nan 0.000 0.461 24 E N 1.181 121.202 120.200 -0.297 0.000 2.218 24 E HA 0.664 5.014 4.350 -0.000 0.000 0.263 24 E C -1.830 174.628 176.600 -0.237 0.000 0.879 24 E CA -0.877 55.194 56.400 -0.549 0.000 0.762 24 E CB 3.203 32.293 29.700 -1.016 0.000 1.166 24 E HN 0.541 nan 8.360 nan 0.000 0.415 25 V N 2.016 121.939 119.914 0.016 0.000 2.888 25 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 25 V C -1.377 174.871 176.094 0.257 0.000 1.114 25 V CA -0.388 62.014 62.300 0.170 0.000 0.940 25 V CB 2.440 34.363 31.823 0.167 0.000 1.021 25 V HN 0.640 nan 8.190 nan 0.000 0.426 26 S N 4.521 120.316 115.700 0.159 0.000 2.451 26 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 26 S C -0.750 173.882 174.600 0.054 0.000 1.116 26 S CA -0.527 57.704 58.200 0.053 0.000 1.093 26 S CB 1.562 64.706 63.200 -0.093 0.000 1.017 26 S HN 0.736 nan 8.310 nan 0.000 0.482 27 V N 4.503 124.403 119.914 -0.023 0.000 2.487 27 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 27 V C -2.550 173.514 176.094 -0.051 0.000 1.028 27 V CA -2.536 59.684 62.300 -0.134 0.000 0.860 27 V CB 1.398 32.856 31.823 -0.608 0.000 0.991 27 V HN 0.580 nan 8.190 nan 0.000 0.427 28 P HA -0.028 nan 4.420 nan 0.000 0.261 28 P C 0.610 177.807 177.300 -0.172 0.000 1.173 28 P CA 0.321 63.260 63.100 -0.269 0.000 0.760 28 P CB 0.295 31.898 31.700 -0.162 0.000 0.783 29 F N 3.999 123.777 119.950 -0.286 0.000 2.120 29 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 29 F C 2.123 177.889 175.800 -0.056 0.000 1.095 29 F CA 1.929 59.839 58.000 -0.150 0.000 1.249 29 F CB -0.154 38.761 39.000 -0.142 0.000 0.995 29 F HN 0.316 nan 8.300 nan 0.000 0.480 30 E N 0.578 120.809 120.200 0.052 0.000 2.051 30 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 30 E C 2.170 178.729 176.600 -0.068 0.000 0.991 30 E CA 1.959 58.371 56.400 0.021 0.000 0.799 30 E CB -0.407 29.328 29.700 0.058 0.000 0.748 30 E HN 0.566 nan 8.360 nan 0.000 0.449 31 I N -0.333 120.197 120.570 -0.066 0.000 2.179 31 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 31 I C 2.105 178.175 176.117 -0.078 0.000 1.088 31 I CA 1.374 62.651 61.300 -0.038 0.000 1.357 31 I CB -0.335 37.645 38.000 -0.034 0.000 1.051 31 I HN 0.235 nan 8.210 nan 0.000 0.409 32 Y N 1.767 121.838 120.300 -0.383 0.000 2.145 32 Y HA -0.314 4.236 4.550 -0.000 0.000 0.286 32 Y C 2.900 178.680 175.900 -0.200 0.000 1.145 32 Y CA 1.938 59.773 58.100 -0.441 0.000 1.148 32 Y CB -0.258 37.812 38.460 -0.651 0.000 0.981 32 Y HN 0.249 nan 8.280 nan 0.000 0.507 33 S N -0.297 115.225 115.700 -0.296 0.000 2.402 33 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 33 S C 1.711 176.273 174.600 -0.064 0.000 1.021 33 S CA 1.286 59.330 58.200 -0.260 0.000 0.974 33 S CB -0.560 62.309 63.200 -0.552 0.000 0.800 33 S HN 0.524 nan 8.310 nan 0.000 0.484 34 N N 1.726 120.393 118.700 -0.054 0.000 2.409 34 N HA 0.084 4.824 4.740 -0.000 0.000 0.179 34 N C 0.240 175.747 175.510 -0.005 0.000 1.032 34 N CA 0.710 53.753 53.050 -0.012 0.000 0.898 34 N CB 0.105 38.595 38.487 0.004 0.000 0.971 34 N HN 0.756 nan 8.380 nan 0.000 0.441 35 E N 0.353 120.575 120.200 0.038 0.000 2.522 35 E HA 0.063 4.413 4.350 -0.000 0.000 0.315 35 E C -1.706 175.000 176.600 0.176 0.000 0.917 35 E CA -0.485 55.930 56.400 0.025 0.000 0.796 35 E CB 0.694 30.422 29.700 0.046 0.000 1.323 35 E HN 0.267 nan 8.360 nan 0.000 0.397 36 H N 2.710 121.739 119.070 -0.068 0.000 3.085 36 H HA 0.425 4.981 4.556 -0.000 0.000 0.356 36 H C -1.559 173.718 175.328 -0.085 0.000 1.178 36 H CA -1.062 54.969 56.048 -0.028 0.000 1.214 36 H CB 1.254 30.798 29.762 -0.364 0.000 1.881 36 H HN 0.486 nan 8.280 nan 0.000 0.538 37 R N 3.319 123.828 120.500 0.015 0.000 2.295 37 R HA 0.485 4.825 4.340 -0.000 0.000 0.324 37 R C -0.903 175.470 176.300 0.122 0.000 0.968 37 R CA -0.671 55.416 56.100 -0.023 0.000 0.837 37 R CB 0.681 30.953 30.300 -0.047 0.000 1.133 37 R HN 0.619 nan 8.270 nan 0.000 0.450 38 I N 4.930 125.513 120.570 0.021 0.000 2.337 38 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 38 I C 0.595 176.665 176.117 -0.078 0.000 1.041 38 I CA -0.265 61.052 61.300 0.030 0.000 1.199 38 I CB 1.790 39.781 38.000 -0.016 0.000 1.370 38 I HN 0.778 nan 8.210 nan 0.000 0.470 39 A N 4.602 127.300 122.820 -0.203 0.000 2.288 39 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 39 A C 0.164 177.676 177.584 -0.121 0.000 1.199 39 A CA 0.459 52.234 52.037 -0.437 0.000 0.891 39 A CB -0.052 18.178 19.000 -1.284 0.000 0.923 39 A HN 0.759 nan 8.150 nan 0.000 0.500 40 D N -3.832 116.638 120.400 0.116 0.000 2.713 40 D HA 0.459 5.098 4.640 -0.000 0.000 0.306 40 D C -0.027 176.385 176.300 0.187 0.000 1.299 40 D CA 0.158 54.220 54.000 0.104 0.000 0.823 40 D CB 0.738 41.606 40.800 0.112 0.000 1.353 40 D HN 0.029 nan 8.370 nan 0.000 0.447 41 A N -0.945 121.821 122.820 -0.090 0.000 2.307 41 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 41 A C 0.278 177.761 177.584 -0.169 0.000 1.228 41 A CA -0.127 51.854 52.037 -0.093 0.000 0.857 41 A CB -0.655 18.226 19.000 -0.199 0.000 0.897 41 A HN 0.489 nan 8.150 nan 0.000 0.495 42 H N 0.189 119.341 119.070 0.137 0.000 2.930 42 H HA 0.255 4.811 4.556 -0.000 0.000 0.307 42 H C -0.704 174.812 175.328 0.315 0.000 1.247 42 H CA 0.343 56.440 56.048 0.080 0.000 1.181 42 H CB -1.136 28.541 29.762 -0.142 0.000 1.390 42 H HN 0.729 nan 8.280 nan 0.000 0.549 43 Y N -1.451 119.003 120.300 0.257 0.000 2.615 43 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 43 Y C -1.247 174.782 175.900 0.214 0.000 1.089 43 Y CA -1.268 56.989 58.100 0.261 0.000 1.049 43 Y CB 1.460 40.026 38.460 0.176 0.000 1.296 43 Y HN -0.182 nan 8.280 nan 0.000 0.470 44 Q N 1.436 121.377 119.800 0.236 0.000 2.359 44 Q HA 0.522 4.862 4.340 -0.000 0.000 0.274 44 Q C -1.551 174.379 176.000 -0.117 0.000 1.074 44 Q CA -0.740 55.030 55.803 -0.054 0.000 0.810 44 Q CB 2.680 31.450 28.738 0.053 0.000 1.342 44 Q HN 0.928 nan 8.270 nan 0.000 0.427 45 T N 1.204 115.488 114.554 -0.450 0.000 2.933 45 T HA 0.809 5.159 4.350 -0.000 0.000 0.305 45 T C -1.820 172.391 174.700 -0.815 0.000 1.092 45 T CA -0.300 61.535 62.100 -0.442 0.000 1.008 45 T CB 0.586 69.406 68.868 -0.080 0.000 1.102 45 T HN 0.328 nan 8.240 nan 0.000 0.469 46 F N 4.754 124.714 119.950 0.016 0.000 2.574 46 F HA 0.526 5.053 4.527 -0.000 0.000 0.313 46 F C -2.363 173.401 175.800 -0.060 0.000 1.130 46 F CA -2.092 55.900 58.000 -0.014 0.000 0.936 46 F CB 2.103 41.092 39.000 -0.019 0.000 1.219 46 F HN 0.268 nan 8.300 nan 0.000 0.445 47 P HA 0.415 nan 4.420 nan 0.000 0.282 47 P C -0.894 176.445 177.300 0.064 0.000 1.249 47 P CA -0.310 62.833 63.100 0.072 0.000 0.806 47 P CB 2.012 33.760 31.700 0.081 0.000 0.984 48 S N 0.301 116.034 115.700 0.055 0.000 2.588 48 S HA 0.270 4.740 4.470 -0.000 0.000 0.269 48 S C 0.806 175.448 174.600 0.071 0.000 1.157 48 S CA -0.763 57.456 58.200 0.032 0.000 0.824 48 S CB 1.344 64.537 63.200 -0.011 0.000 1.126 48 S HN 0.375 nan 8.310 nan 0.000 0.464 49 E N 0.756 120.980 120.200 0.041 0.000 2.106 49 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 49 E C -0.001 176.699 176.600 0.168 0.000 0.984 49 E CA 0.911 57.349 56.400 0.063 0.000 0.806 49 E CB -0.108 29.602 29.700 0.017 0.000 0.750 49 E HN 0.485 nan 8.360 nan 0.000 0.458 50 K N 0.063 120.515 120.400 0.087 0.000 2.281 50 K HA 0.529 4.849 4.320 -0.000 0.000 0.242 50 K C -0.971 175.474 176.600 -0.257 0.000 0.971 50 K CA -0.701 55.578 56.287 -0.012 0.000 0.834 50 K CB 1.972 34.434 32.500 -0.062 0.000 1.181 50 K HN -0.011 nan 8.250 nan 0.000 0.435 51 A N 1.147 123.546 122.820 -0.701 0.000 2.522 51 A HA 0.297 4.617 4.320 -0.000 0.000 0.256 51 A C 0.894 178.243 177.584 -0.392 0.000 1.086 51 A CA 0.394 51.978 52.037 -0.755 0.000 0.763 51 A CB -0.024 18.471 19.000 -0.840 0.000 1.024 51 A HN 0.875 nan 8.150 nan 0.000 0.502 52 A N 3.011 125.585 122.820 -0.410 0.000 2.072 52 A HA 0.359 4.678 4.320 -0.000 0.000 0.216 52 A C 0.362 177.728 177.584 -0.363 0.000 1.156 52 A CA 0.854 52.619 52.037 -0.454 0.000 0.701 52 A CB -0.070 18.511 19.000 -0.700 0.000 0.816 52 A HN 0.739 nan 8.150 nan 0.000 0.458 53 Y N -1.781 118.464 120.300 -0.091 0.000 2.587 53 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 53 Y C 1.725 177.580 175.900 -0.074 0.000 1.065 53 Y CA -0.929 57.133 58.100 -0.064 0.000 1.126 53 Y CB 0.666 39.100 38.460 -0.043 0.000 1.279 53 Y HN 0.005 nan 8.280 nan 0.000 0.489 54 T N -0.989 113.648 114.554 0.138 0.000 2.777 54 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 54 T C 0.496 175.218 174.700 0.038 0.000 1.040 54 T CA 1.362 63.491 62.100 0.049 0.000 1.141 54 T CB -0.297 68.589 68.868 0.030 0.000 0.868 54 T HN 0.524 nan 8.240 nan 0.000 0.444 55 T N 3.484 118.071 114.554 0.056 0.000 2.727 55 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 55 T C -0.362 174.377 174.700 0.065 0.000 0.915 55 T CA -0.258 61.872 62.100 0.051 0.000 1.066 55 T CB 0.576 69.469 68.868 0.042 0.000 0.891 55 T HN -0.045 nan 8.240 nan 0.000 0.516 56 V N 4.722 124.666 119.914 0.050 0.000 2.448 56 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 56 V C 0.399 176.549 176.094 0.094 0.000 1.025 56 V CA -1.013 61.320 62.300 0.055 0.000 0.859 56 V CB 1.883 33.712 31.823 0.012 0.000 0.988 56 V HN 0.621 nan 8.190 nan 0.000 0.431 57 V N 4.941 124.927 119.914 0.120 0.000 2.529 57 V HA 0.032 4.152 4.120 -0.000 0.000 0.292 57 V C 1.725 177.895 176.094 0.125 0.000 1.028 57 V CA 1.159 63.544 62.300 0.141 0.000 1.074 57 V CB 1.248 33.164 31.823 0.155 0.000 0.958 57 V HN 1.162 nan 8.190 nan 0.000 0.481 58 T N 0.957 115.578 114.554 0.113 0.000 2.978 58 T HA 0.085 4.435 4.350 -0.000 0.000 0.262 58 T C 0.282 175.034 174.700 0.087 0.000 1.063 58 T CA 0.774 62.929 62.100 0.092 0.000 1.140 58 T CB -0.011 68.902 68.868 0.074 0.000 0.886 58 T HN 0.831 nan 8.240 nan 0.000 0.470 59 D N -1.242 119.220 120.400 0.103 0.000 2.713 59 D HA 0.613 5.253 4.640 -0.000 0.000 0.306 59 D C 1.060 177.441 176.300 0.135 0.000 1.299 59 D CA -0.292 53.766 54.000 0.096 0.000 0.823 59 D CB 0.660 41.504 40.800 0.074 0.000 1.353 59 D HN -0.006 nan 8.370 nan 0.000 0.447 60 A N -0.030 122.862 122.820 0.120 0.000 1.940 60 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 60 A C 2.119 179.800 177.584 0.161 0.000 1.176 60 A CA 2.801 54.931 52.037 0.155 0.000 0.631 60 A CB -1.352 17.710 19.000 0.105 0.000 0.814 60 A HN 0.778 nan 8.150 nan 0.000 0.446 61 A N -0.543 122.341 122.820 0.107 0.000 1.930 61 A HA -0.071 4.248 4.320 -0.000 0.000 0.215 61 A C 1.832 179.466 177.584 0.084 0.000 1.176 61 A CA 1.805 53.886 52.037 0.073 0.000 0.632 61 A CB -0.507 18.522 19.000 0.048 0.000 0.819 61 A HN 0.491 nan 8.150 nan 0.000 0.445 62 D N -1.143 119.328 120.400 0.119 0.000 2.144 62 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 62 D C 1.699 178.124 176.300 0.208 0.000 0.984 62 D CA 1.215 55.295 54.000 0.133 0.000 0.834 62 D CB -0.337 40.544 40.800 0.136 0.000 0.955 62 D HN 0.689 nan 8.370 nan 0.000 0.465 63 W N 1.137 122.462 121.300 0.042 0.000 2.381 63 W HA -0.129 4.531 4.660 0.000 0.000 0.301 63 W C 2.043 178.587 176.519 0.041 0.000 1.205 63 W CA 0.486 57.862 57.345 0.052 0.000 1.285 63 W CB -0.111 29.388 29.460 0.065 0.000 1.133 63 W HN -0.085 nan 8.180 nan 0.000 0.521 64 R N -0.093 120.310 120.500 -0.163 0.000 2.103 64 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 64 R C 2.231 178.378 176.300 -0.256 0.000 1.142 64 R CA 2.410 58.329 56.100 -0.302 0.000 0.960 64 R CB -0.870 29.355 30.300 -0.125 0.000 0.858 64 R HN 0.127 nan 8.270 nan 0.000 0.439 65 T N 0.922 115.401 114.554 -0.124 0.000 2.701 65 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 65 T C 1.678 176.311 174.700 -0.112 0.000 1.040 65 T CA 1.256 63.305 62.100 -0.085 0.000 1.147 65 T CB -0.019 68.835 68.868 -0.022 0.000 0.865 65 T HN 0.286 nan 8.240 nan 0.000 0.426 66 K N 1.078 121.428 120.400 -0.084 0.000 2.057 66 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 66 K C 2.323 178.783 176.600 -0.234 0.000 1.049 66 K CA 1.212 57.464 56.287 -0.059 0.000 0.931 66 K CB -0.265 32.321 32.500 0.144 0.000 0.714 66 K HN 0.366 nan 8.250 nan 0.000 0.440 67 N N 0.586 118.923 118.700 -0.605 0.000 2.069 67 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 67 N C 1.850 177.140 175.510 -0.366 0.000 1.031 67 N CA 1.015 53.600 53.050 -0.775 0.000 0.852 67 N CB -0.028 37.634 38.487 -1.374 0.000 1.018 67 N HN 0.183 nan 8.380 nan 0.000 0.423 68 A N 0.671 123.346 122.820 -0.241 0.000 1.972 68 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 68 A C 2.219 179.758 177.584 -0.074 0.000 1.169 68 A CA 1.580 53.585 52.037 -0.053 0.000 0.635 68 A CB -0.781 18.184 19.000 -0.058 0.000 0.810 68 A HN 0.484 nan 8.150 nan 0.000 0.446 69 A N -0.661 122.075 122.820 -0.140 0.000 2.121 69 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 69 A C 2.042 179.514 177.584 -0.187 0.000 1.154 69 A CA 1.455 53.421 52.037 -0.118 0.000 0.679 69 A CB -0.577 18.369 19.000 -0.090 0.000 0.795 69 A HN 0.554 nan 8.150 nan 0.000 0.458 70 M N -1.824 117.539 119.600 -0.395 0.000 2.557 70 M HA 0.046 4.526 4.480 -0.000 0.000 0.259 70 M C 0.436 176.360 176.300 -0.628 0.000 1.086 70 M CA 1.018 55.952 55.300 -0.610 0.000 1.096 70 M CB -0.012 31.994 32.600 -0.991 0.000 1.424 70 M HN 0.475 nan 8.290 nan 0.000 0.488 71 F N -1.695 118.279 119.950 0.040 0.000 2.767 71 F HA 0.204 4.731 4.527 -0.000 0.000 0.323 71 F C 0.616 176.432 175.800 0.026 0.000 1.091 71 F CA -0.390 57.644 58.000 0.056 0.000 1.192 71 F CB -0.121 38.897 39.000 0.030 0.000 1.056 71 F HN -0.261 nan 8.300 nan 0.000 0.571 72 T N 4.049 118.667 114.554 0.107 0.000 2.729 72 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 72 T C -2.476 172.233 174.700 0.015 0.000 0.928 72 T CA -1.330 60.803 62.100 0.056 0.000 1.045 72 T CB 0.937 69.818 68.868 0.022 0.000 0.902 72 T HN -0.235 nan 8.240 nan 0.000 0.500 73 P HA 0.312 nan 4.420 nan 0.000 0.275 73 P C -0.264 177.019 177.300 -0.028 0.000 1.227 73 P CA -0.385 62.701 63.100 -0.024 0.000 0.781 73 P CB 0.503 32.196 31.700 -0.013 0.000 0.906 74 T N -0.376 114.152 114.554 -0.044 0.000 2.900 74 T HA 0.567 4.917 4.350 -0.000 0.000 0.295 74 T C -3.017 171.661 174.700 -0.037 0.000 1.044 74 T CA -2.983 59.096 62.100 -0.035 0.000 0.995 74 T CB 1.220 70.066 68.868 -0.036 0.000 1.072 74 T HN -0.009 nan 8.240 nan 0.000 0.473 75 P HA 0.145 nan 4.420 nan 0.000 0.261 75 P C 0.575 177.858 177.300 -0.028 0.000 1.183 75 P CA -0.404 62.681 63.100 -0.025 0.000 0.761 75 P CB 0.030 31.719 31.700 -0.018 0.000 0.785 76 V N 0.003 119.899 119.914 -0.029 0.000 2.814 76 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 76 V C 0.294 176.374 176.094 -0.023 0.000 1.089 76 V CA 0.737 63.019 62.300 -0.030 0.000 1.212 76 V CB -0.869 30.938 31.823 -0.027 0.000 0.912 76 V HN 0.853 nan 8.190 nan 0.000 0.497 77 S N 0.000 115.686 115.700 -0.024 0.000 0.000 77 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 77 S CA 0.000 58.189 58.200 -0.019 0.000 0.000 77 S CB 0.000 nan 63.200 nan 0.000 0.000 77 S HN 0.000 nan 8.310 nan 0.000 0.000