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 2occ_1_U 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 0.000 176.584 176.600 -0.027 0.000 0.988 7 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 7 K CB 0.000 32.443 32.500 -0.094 0.000 1.064 8 I N -0.731 119.829 120.570 -0.016 0.000 2.321 8 I HA 0.491 4.661 4.170 0.000 0.000 0.291 8 I C -0.239 175.916 176.117 0.063 0.000 0.998 8 I CA -0.291 61.027 61.300 0.030 0.000 1.227 8 I CB 1.566 39.604 38.000 0.064 0.000 1.368 8 I HN 0.429 nan 8.210 nan 0.000 0.466 9 K N 5.313 125.732 120.400 0.032 0.000 2.500 9 K HA 0.182 4.502 4.320 0.000 0.000 0.206 9 K C -0.333 176.230 176.600 -0.062 0.000 1.034 9 K CA -0.183 56.106 56.287 0.004 0.000 1.179 9 K CB -0.156 32.336 32.500 -0.013 0.000 0.884 9 K HN 0.776 nan 8.250 nan 0.000 0.493 10 N N 0.447 119.150 118.700 0.007 0.000 2.249 10 N HA 0.202 4.942 4.740 0.000 0.000 0.296 10 N C -0.988 174.648 175.510 0.209 0.000 1.051 10 N CA -0.517 52.557 53.050 0.039 0.000 0.815 10 N CB 1.687 40.204 38.487 0.049 0.000 1.487 10 N HN -0.114 nan 8.380 nan 0.000 0.475 11 Y N -0.807 119.525 120.300 0.053 0.000 2.982 11 Y HA 0.368 4.918 4.550 0.000 0.000 0.312 11 Y C -0.012 175.908 175.900 0.033 0.000 1.601 11 Y CA -0.850 57.293 58.100 0.072 0.000 1.092 11 Y CB -0.047 38.502 38.460 0.149 0.000 1.918 11 Y HN 0.415 nan 8.280 nan 0.000 0.425 12 Q N 0.201 119.931 119.800 -0.117 0.000 2.263 12 Q HA 0.287 4.627 4.340 0.000 0.000 0.196 12 Q C -0.149 175.559 176.000 -0.486 0.000 0.965 12 Q CA 1.557 57.235 55.803 -0.209 0.000 0.851 12 Q CB 0.755 29.410 28.738 -0.138 0.000 0.948 12 Q HN 0.776 nan 8.270 nan 0.000 0.516 13 T N -1.317 112.706 114.554 -0.885 0.000 2.775 13 T HA 0.462 4.812 4.350 0.000 0.000 0.320 13 T C -1.819 172.412 174.700 -0.781 0.000 1.597 13 T CA -0.131 61.478 62.100 -0.817 0.000 1.022 13 T CB 1.145 69.825 68.868 -0.314 0.000 1.485 13 T HN 0.216 nan 8.240 nan 0.000 0.494 14 A N 4.298 126.876 122.820 -0.403 0.000 2.563 14 A HA 0.454 4.774 4.320 0.000 0.000 0.256 14 A C -1.771 175.808 177.584 -0.009 0.000 1.056 14 A CA -0.260 51.707 52.037 -0.116 0.000 0.775 14 A CB -0.669 18.313 19.000 -0.030 0.000 0.973 14 A HN 0.614 nan 8.150 nan 0.000 0.516 15 P HA 0.221 nan 4.420 nan 0.000 0.275 15 P C -0.139 177.299 177.300 0.229 0.000 1.266 15 P CA -0.542 62.671 63.100 0.189 0.000 0.793 15 P CB 0.382 32.242 31.700 0.267 0.000 1.074 16 F N 1.166 121.188 119.950 0.119 0.000 2.578 16 F HA 0.099 4.626 4.527 0.000 0.000 0.381 16 F C 0.253 176.158 175.800 0.174 0.000 1.069 16 F CA 0.299 58.377 58.000 0.129 0.000 1.231 16 F CB -0.098 38.958 39.000 0.093 0.000 1.086 16 F HN 0.093 nan 8.300 nan 0.000 0.564 17 D N 4.111 124.144 120.400 -0.611 0.000 2.414 17 D HA 0.102 4.742 4.640 0.000 0.000 0.232 17 D C 0.899 176.777 176.300 -0.704 0.000 1.070 17 D CA 0.054 53.842 54.000 -0.354 0.000 0.839 17 D CB 1.590 42.474 40.800 0.141 0.000 1.079 17 D HN 0.618 nan 8.370 nan 0.000 0.521 18 S N 3.959 119.352 115.700 -0.511 0.000 2.465 18 S HA -0.179 4.291 4.470 0.000 0.000 0.241 18 S C 1.448 175.914 174.600 -0.223 0.000 1.000 18 S CA 0.688 58.734 58.200 -0.256 0.000 0.964 18 S CB -0.099 63.130 63.200 0.047 0.000 0.763 18 S HN 0.514 nan 8.310 nan 0.000 0.512 19 R N -0.253 120.041 120.500 -0.344 0.000 2.189 19 R HA 0.130 4.470 4.340 0.000 0.000 0.218 19 R C -0.356 175.450 176.300 -0.824 0.000 1.074 19 R CA 0.735 56.463 56.100 -0.620 0.000 0.991 19 R CB -0.191 29.564 30.300 -0.909 0.000 0.883 19 R HN 0.549 nan 8.270 nan 0.000 0.457 20 F N 0.831 120.731 119.950 -0.083 0.000 2.622 20 F HA 0.307 4.834 4.527 0.000 0.000 0.338 20 F C -1.832 173.922 175.800 -0.076 0.000 1.334 20 F CA -2.259 55.718 58.000 -0.038 0.000 1.179 20 F CB 1.592 40.590 39.000 -0.003 0.000 1.471 20 F HN -0.169 nan 8.300 nan 0.000 0.576 21 P HA 0.043 nan 4.420 nan 0.000 0.255 21 P C -0.345 177.108 177.300 0.255 0.000 1.248 21 P CA 0.573 63.813 63.100 0.233 0.000 0.807 21 P CB 0.566 32.426 31.700 0.266 0.000 1.150 22 N N -0.062 118.753 118.700 0.192 0.000 2.563 22 N HA 0.156 4.896 4.740 0.000 0.000 0.288 22 N C 1.306 176.904 175.510 0.145 0.000 1.246 22 N CA -0.608 52.536 53.050 0.157 0.000 0.946 22 N CB 0.665 39.226 38.487 0.124 0.000 1.213 22 N HN -0.056 nan 8.380 nan 0.000 0.578 23 Q N -0.099 119.768 119.800 0.113 0.000 2.181 23 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 23 Q C 0.032 176.088 176.000 0.093 0.000 0.980 23 Q CA 0.988 56.848 55.803 0.094 0.000 0.862 23 Q CB -0.134 28.648 28.738 0.072 0.000 0.905 23 Q HN 0.369 nan 8.270 nan 0.000 0.429 24 N N 1.191 119.953 118.700 0.103 0.000 2.402 24 N HA -0.040 4.700 4.740 0.000 0.000 0.252 24 N C 0.014 175.597 175.510 0.121 0.000 1.118 24 N CA 0.288 53.401 53.050 0.106 0.000 0.945 24 N CB 0.802 39.350 38.487 0.103 0.000 1.147 24 N HN 0.065 nan 8.380 nan 0.000 0.495 25 Q N 2.067 121.925 119.800 0.096 0.000 2.247 25 Q HA 0.072 4.412 4.340 0.000 0.000 0.204 25 Q C 0.951 176.985 176.000 0.056 0.000 0.872 25 Q CA 0.096 55.933 55.803 0.057 0.000 0.951 25 Q CB 0.180 28.936 28.738 0.029 0.000 1.099 25 Q HN 0.619 nan 8.270 nan 0.000 0.501 26 T N 0.928 115.568 114.554 0.142 0.000 2.653 26 T HA -0.193 4.157 4.350 0.000 0.000 0.268 26 T C 1.736 176.561 174.700 0.208 0.000 1.035 26 T CA 1.265 63.515 62.100 0.249 0.000 1.154 26 T CB -0.013 68.985 68.868 0.217 0.000 0.862 26 T HN 0.316 nan 8.240 nan 0.000 0.441 27 R N 0.753 121.317 120.500 0.106 0.000 2.189 27 R HA 0.048 4.388 4.340 0.000 0.000 0.218 27 R C 2.380 178.523 176.300 -0.263 0.000 1.074 27 R CA 0.580 56.747 56.100 0.112 0.000 0.991 27 R CB -0.327 30.148 30.300 0.293 0.000 0.883 27 R HN 0.314 nan 8.270 nan 0.000 0.457 28 N N 1.177 119.436 118.700 -0.736 0.000 2.084 28 N HA -0.165 4.575 4.740 0.000 0.000 0.190 28 N C 1.937 177.306 175.510 -0.235 0.000 1.030 28 N CA 1.305 53.721 53.050 -1.057 0.000 0.849 28 N CB -0.437 37.611 38.487 -0.731 0.000 1.012 28 N HN 0.210 nan 8.380 nan 0.000 0.423 29 c N 0.587 119.203 118.600 0.026 0.000 2.436 29 c HA -0.072 4.498 4.570 0.000 0.000 0.277 29 c C 2.613 176.946 174.090 0.406 0.000 1.241 29 c CA 0.877 57.362 56.329 0.260 0.000 1.721 29 c CB -1.817 40.904 42.510 0.352 0.000 2.043 29 c HN 0.663 nan 8.230 nan 0.000 0.472 30 W N 1.106 122.539 121.300 0.221 0.000 2.333 30 W HA -0.212 4.448 4.660 0.000 0.000 0.316 30 W C 2.423 178.997 176.519 0.092 0.000 1.215 30 W CA 2.113 59.520 57.345 0.105 0.000 1.278 30 W CB -0.877 28.583 29.460 0.000 0.000 1.154 30 W HN 0.468 nan 8.180 nan 0.000 0.486 31 Q N 1.081 120.976 119.800 0.157 0.000 2.030 31 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 31 Q C 1.943 177.952 176.000 0.015 0.000 0.986 31 Q CA 2.352 58.185 55.803 0.050 0.000 0.843 31 Q CB -1.053 27.855 28.738 0.283 0.000 0.904 31 Q HN 0.214 nan 8.270 nan 0.000 0.420 32 N N -0.844 117.935 118.700 0.133 0.000 2.205 32 N HA -0.187 4.553 4.740 0.000 0.000 0.186 32 N C 1.566 177.206 175.510 0.216 0.000 1.015 32 N CA 1.295 54.476 53.050 0.219 0.000 0.862 32 N CB -0.358 38.313 38.487 0.308 0.000 0.986 32 N HN 0.405 nan 8.380 nan 0.000 0.429 33 Y N 1.427 121.706 120.300 -0.036 0.000 2.293 33 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 33 Y C 2.208 177.998 175.900 -0.184 0.000 1.137 33 Y CA 1.029 58.949 58.100 -0.300 0.000 1.202 33 Y CB -0.191 38.090 38.460 -0.298 0.000 0.990 33 Y HN -0.045 nan 8.280 nan 0.000 0.537 34 L N -0.414 120.686 121.223 -0.204 0.000 2.023 34 L HA -0.179 4.161 4.340 0.000 0.000 0.205 34 L C 2.091 178.819 176.870 -0.237 0.000 1.073 34 L CA 1.408 56.061 54.840 -0.312 0.000 0.745 34 L CB -0.595 41.178 42.059 -0.477 0.000 0.900 34 L HN 0.113 nan 8.230 nan 0.000 0.435 35 D N -0.176 120.072 120.400 -0.253 0.000 2.172 35 D HA -0.265 4.375 4.640 0.000 0.000 0.196 35 D C 1.766 177.850 176.300 -0.361 0.000 0.999 35 D CA 1.372 55.128 54.000 -0.407 0.000 0.856 35 D CB -0.229 40.127 40.800 -0.741 0.000 0.934 35 D HN 0.208 nan 8.370 nan 0.000 0.453 36 F N 1.220 121.000 119.950 -0.283 0.000 2.014 36 F HA -0.200 4.327 4.527 0.000 0.000 0.295 36 F C 2.332 177.959 175.800 -0.288 0.000 1.145 36 F CA 1.805 59.715 58.000 -0.148 0.000 1.178 36 F CB -0.825 38.157 39.000 -0.031 0.000 0.972 36 F HN 0.012 nan 8.300 nan 0.000 0.476 37 H N -0.216 118.547 119.070 -0.512 0.000 2.489 37 H HA -0.070 4.486 4.556 0.000 0.000 0.295 37 H C 2.263 177.336 175.328 -0.425 0.000 1.082 37 H CA 1.786 57.481 56.048 -0.588 0.000 1.295 37 H CB -0.235 29.226 29.762 -0.502 0.000 1.380 37 H HN 0.289 nan 8.280 nan 0.000 0.548 38 R N -0.889 119.459 120.500 -0.253 0.000 2.075 38 R HA -0.057 4.283 4.340 0.000 0.000 0.226 38 R C 2.479 178.658 176.300 -0.201 0.000 1.114 38 R CA 1.163 57.150 56.100 -0.189 0.000 0.972 38 R CB -0.583 29.620 30.300 -0.161 0.000 0.869 38 R HN 0.353 nan 8.270 nan 0.000 0.437 39 c N 1.142 119.599 118.600 -0.239 0.000 2.440 39 c HA -0.054 4.516 4.570 0.000 0.000 0.278 39 c C 2.532 176.480 174.090 -0.236 0.000 1.295 39 c CA 0.739 56.969 56.329 -0.164 0.000 1.738 39 c CB -0.627 41.861 42.510 -0.037 0.000 1.987 39 c HN 0.515 nan 8.230 nan 0.000 0.492 40 E N 0.375 120.297 120.200 -0.464 0.000 2.058 40 E HA -0.215 4.135 4.350 0.000 0.000 0.194 40 E C 2.066 178.508 176.600 -0.262 0.000 0.997 40 E CA 1.178 57.291 56.400 -0.479 0.000 0.801 40 E CB -0.023 29.171 29.700 -0.843 0.000 0.746 40 E HN 0.505 nan 8.360 nan 0.000 0.450 41 K N 0.421 120.686 120.400 -0.226 0.000 1.969 41 K HA -0.180 4.140 4.320 0.000 0.000 0.216 41 K C 2.192 178.733 176.600 -0.098 0.000 1.048 41 K CA 1.228 57.435 56.287 -0.133 0.000 0.948 41 K CB -0.892 31.544 32.500 -0.108 0.000 0.726 41 K HN 0.201 nan 8.250 nan 0.000 0.442 42 A N 2.017 124.782 122.820 -0.091 0.000 1.869 42 A HA -0.243 4.077 4.320 0.000 0.000 0.218 42 A C 2.264 179.816 177.584 -0.054 0.000 1.203 42 A CA 2.608 54.608 52.037 -0.061 0.000 0.638 42 A CB -0.547 18.422 19.000 -0.052 0.000 0.831 42 A HN 0.232 nan 8.150 nan 0.000 0.450 43 M N -1.091 118.472 119.600 -0.062 0.000 2.159 43 M HA -0.092 4.388 4.480 0.000 0.000 0.263 43 M C 2.151 178.423 176.300 -0.047 0.000 1.063 43 M CA 2.022 57.294 55.300 -0.047 0.000 1.110 43 M CB -1.976 30.597 32.600 -0.046 0.000 1.374 43 M HN 0.459 nan 8.290 nan 0.000 0.411 44 T N -0.120 114.396 114.554 -0.063 0.000 3.100 44 T HA 0.280 4.630 4.350 0.000 0.000 0.253 44 T C 1.516 176.192 174.700 -0.039 0.000 1.118 44 T CA 0.897 62.967 62.100 -0.051 0.000 1.058 44 T CB 0.151 68.981 68.868 -0.063 0.000 0.953 44 T HN 0.407 nan 8.240 nan 0.000 0.515 45 A N 1.067 123.863 122.820 -0.041 0.000 1.909 45 A HA 0.286 4.606 4.320 0.000 0.000 0.209 45 A C 1.713 179.283 177.584 -0.024 0.000 1.247 45 A CA 0.236 52.254 52.037 -0.031 0.000 0.660 45 A CB 0.037 19.017 19.000 -0.034 0.000 0.910 45 A HN 0.378 nan 8.150 nan 0.000 0.465 46 K N 0.508 120.893 120.400 -0.024 0.000 2.790 46 K HA 0.251 4.571 4.320 0.000 0.000 0.229 46 K C 0.615 177.206 176.600 -0.016 0.000 1.040 46 K CA 0.347 56.623 56.287 -0.018 0.000 1.211 46 K CB -0.503 31.987 32.500 -0.017 0.000 1.002 46 K HN 0.602 nan 8.250 nan 0.000 0.479 47 G N 1.269 110.059 108.800 -0.016 0.000 2.356 47 G HA2 -0.278 3.682 3.960 0.000 0.000 0.296 47 G HA3 -0.278 3.682 3.960 0.000 0.000 0.296 47 G C 0.365 175.258 174.900 -0.013 0.000 1.022 47 G CA 0.205 45.297 45.100 -0.013 0.000 0.961 47 G HN 0.542 nan 8.290 nan 0.000 0.510 48 G N -1.224 107.567 108.800 -0.016 0.000 2.671 48 G HA2 0.535 4.495 3.960 0.000 0.000 0.275 48 G HA3 0.535 4.495 3.960 0.000 0.000 0.275 48 G C -0.769 174.123 174.900 -0.012 0.000 1.368 48 G CA -0.138 44.954 45.100 -0.013 0.000 1.044 48 G HN 0.226 nan 8.290 nan 0.000 0.543 49 D N -0.575 119.820 120.400 -0.009 0.000 2.339 49 D HA 0.303 4.943 4.640 0.000 0.000 0.241 49 D C 1.351 177.649 176.300 -0.004 0.000 1.183 49 D CA -0.384 53.613 54.000 -0.005 0.000 0.859 49 D CB 1.535 42.334 40.800 -0.000 0.000 1.067 49 D HN -0.061 nan 8.370 nan 0.000 0.484 50 V N 2.706 122.616 119.914 -0.007 0.000 3.041 50 V HA -0.120 4.000 4.120 0.000 0.000 0.260 50 V C 2.059 178.168 176.094 0.026 0.000 1.105 50 V CA 1.016 63.311 62.300 -0.009 0.000 1.125 50 V CB -0.288 31.524 31.823 -0.018 0.000 0.730 50 V HN 0.480 nan 8.190 nan 0.000 0.479 51 S N 0.991 116.706 115.700 0.025 0.000 2.507 51 S HA -0.123 4.347 4.470 0.000 0.000 0.235 51 S C 2.046 176.671 174.600 0.042 0.000 0.988 51 S CA 1.365 59.586 58.200 0.034 0.000 0.944 51 S CB -0.176 63.033 63.200 0.016 0.000 0.762 51 S HN 0.666 nan 8.310 nan 0.000 0.526 52 V N -1.083 118.856 119.914 0.042 0.000 2.667 52 V HA -0.083 4.037 4.120 0.000 0.000 0.252 52 V C 1.827 177.980 176.094 0.099 0.000 1.065 52 V CA 1.023 63.351 62.300 0.048 0.000 1.083 52 V CB -1.541 30.307 31.823 0.043 0.000 0.692 52 V HN 0.550 nan 8.190 nan 0.000 0.468 53 c N 0.436 119.123 118.600 0.144 0.000 2.539 53 c HA 0.125 4.695 4.570 0.000 0.000 0.271 53 c C 2.467 176.768 174.090 0.352 0.000 1.412 53 c CA 0.630 57.134 56.329 0.292 0.000 1.729 53 c CB -1.070 41.526 42.510 0.144 0.000 1.739 53 c HN 0.706 nan 8.230 nan 0.000 0.570 54 E N 1.195 121.502 120.200 0.177 0.000 2.058 54 E HA -0.204 4.146 4.350 0.000 0.000 0.194 54 E C 1.957 178.547 176.600 -0.016 0.000 0.997 54 E CA 1.450 57.895 56.400 0.074 0.000 0.801 54 E CB -0.464 29.244 29.700 0.013 0.000 0.746 54 E HN 0.746 nan 8.360 nan 0.000 0.450 55 W N 0.323 121.493 121.300 -0.216 0.000 2.290 55 W HA -0.366 4.294 4.660 0.000 0.000 0.328 55 W C 1.574 177.957 176.519 -0.228 0.000 1.272 55 W CA 2.135 59.288 57.345 -0.320 0.000 1.262 55 W CB -0.771 28.416 29.460 -0.455 0.000 1.151 55 W HN 0.206 nan 8.180 nan 0.000 0.473 56 Y N 0.297 120.611 120.300 0.024 0.000 2.207 56 Y HA -0.206 4.344 4.550 0.000 0.000 0.287 56 Y C 2.818 178.642 175.900 -0.126 0.000 1.156 56 Y CA 2.174 60.274 58.100 0.001 0.000 1.182 56 Y CB -1.437 37.195 38.460 0.286 0.000 0.979 56 Y HN 0.019 nan 8.280 nan 0.000 0.521 57 R N 0.062 120.450 120.500 -0.186 0.000 2.090 57 R HA -0.111 4.229 4.340 0.000 0.000 0.228 57 R C 2.229 178.053 176.300 -0.793 0.000 1.110 57 R CA 0.713 56.323 56.100 -0.817 0.000 0.973 57 R CB 0.121 29.781 30.300 -1.067 0.000 0.869 57 R HN 0.138 nan 8.270 nan 0.000 0.440 58 R N 0.114 120.252 120.500 -0.604 0.000 2.070 58 R HA -0.071 4.269 4.340 0.000 0.000 0.233 58 R C 2.297 178.352 176.300 -0.408 0.000 1.137 58 R CA 1.071 56.813 56.100 -0.596 0.000 0.945 58 R CB -1.114 28.613 30.300 -0.956 0.000 0.845 58 R HN 0.113 nan 8.270 nan 0.000 0.430 59 V N 1.481 121.111 119.914 -0.473 0.000 2.255 59 V HA -0.295 3.825 4.120 0.000 0.000 0.247 59 V C 2.347 178.414 176.094 -0.045 0.000 1.051 59 V CA 2.213 64.369 62.300 -0.239 0.000 1.018 59 V CB -0.874 30.753 31.823 -0.328 0.000 0.641 59 V HN 0.383 nan 8.190 nan 0.000 0.445 60 Y N 0.690 120.958 120.300 -0.053 0.000 2.333 60 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 60 Y C 2.237 178.155 175.900 0.029 0.000 1.144 60 Y CA 1.196 59.331 58.100 0.058 0.000 1.228 60 Y CB -0.649 37.920 38.460 0.182 0.000 0.985 60 Y HN 0.022 nan 8.280 nan 0.000 0.542 61 K N 0.586 120.764 120.400 -0.370 0.000 2.057 61 K HA -0.067 4.253 4.320 0.000 0.000 0.206 61 K C 2.304 178.841 176.600 -0.105 0.000 1.050 61 K CA 1.177 57.284 56.287 -0.300 0.000 0.935 61 K CB -0.406 31.819 32.500 -0.458 0.000 0.715 61 K HN 0.416 nan 8.250 nan 0.000 0.439 62 S N 1.398 117.049 115.700 -0.082 0.000 2.356 62 S HA -0.063 4.407 4.470 0.000 0.000 0.223 62 S C 2.038 176.611 174.600 -0.044 0.000 1.032 62 S CA 1.139 59.312 58.200 -0.045 0.000 1.005 62 S CB -0.122 63.066 63.200 -0.021 0.000 0.867 62 S HN 0.195 nan 8.310 nan 0.000 0.449 63 L N 0.389 121.603 121.223 -0.014 0.000 2.162 63 L HA 0.095 4.435 4.340 0.000 0.000 0.205 63 L C 0.738 177.569 176.870 -0.064 0.000 1.086 63 L CA -0.000 54.825 54.840 -0.025 0.000 0.778 63 L CB -0.468 41.597 42.059 0.010 0.000 0.928 63 L HN 0.256 nan 8.230 nan 0.000 0.446 64 c N 1.203 119.814 118.600 0.019 0.000 2.593 64 c HA 0.296 4.866 4.570 0.000 0.000 0.409 64 c C -1.749 172.190 174.090 -0.252 0.000 1.304 64 c CA -1.294 54.993 56.329 -0.071 0.000 2.007 64 c CB -0.153 42.461 42.510 0.174 0.000 2.614 64 c HN 0.079 nan 8.230 nan 0.000 0.585 65 P HA 0.186 nan 4.420 nan 0.000 0.271 65 P C 0.852 177.952 177.300 -0.333 0.000 1.218 65 P CA -0.011 62.751 63.100 -0.563 0.000 0.780 65 P CB 0.435 31.502 31.700 -1.054 0.000 0.901 66 I N 0.718 121.171 120.570 -0.195 0.000 2.194 66 I HA -0.316 3.854 4.170 0.000 0.000 0.246 66 I C 1.961 178.031 176.117 -0.079 0.000 1.093 66 I CA 1.815 63.057 61.300 -0.096 0.000 1.355 66 I CB -0.424 37.536 38.000 -0.066 0.000 1.046 66 I HN 0.363 nan 8.210 nan 0.000 0.413 67 S N -0.360 115.293 115.700 -0.077 0.000 2.399 67 S HA -0.179 4.291 4.470 0.000 0.000 0.231 67 S C 1.479 176.081 174.600 0.002 0.000 1.022 67 S CA 1.150 59.349 58.200 -0.002 0.000 0.983 67 S CB -0.323 62.915 63.200 0.063 0.000 0.803 67 S HN 0.436 nan 8.310 nan 0.000 0.480 68 W N 1.388 122.420 121.300 -0.448 0.000 2.407 68 W HA 0.096 4.756 4.660 0.000 0.000 0.305 68 W C 2.354 178.218 176.519 -1.092 0.000 1.196 68 W CA -0.528 56.256 57.345 -0.934 0.000 1.311 68 W CB -1.517 27.290 29.460 -1.087 0.000 1.135 68 W HN 0.051 nan 8.180 nan 0.000 0.514 69 V N 0.355 120.057 119.914 -0.354 0.000 2.287 69 V HA -0.320 3.800 4.120 0.000 0.000 0.248 69 V C 2.324 178.423 176.094 0.008 0.000 1.053 69 V CA 2.313 64.557 62.300 -0.094 0.000 1.027 69 V CB -1.401 30.526 31.823 0.174 0.000 0.646 69 V HN 0.081 nan 8.190 nan 0.000 0.447 70 S N 0.583 116.276 115.700 -0.012 0.000 2.353 70 S HA -0.239 4.231 4.470 0.000 0.000 0.222 70 S C 2.217 176.836 174.600 0.032 0.000 1.035 70 S CA 2.184 60.401 58.200 0.029 0.000 1.025 70 S CB -0.653 62.555 63.200 0.013 0.000 0.902 70 S HN 0.878 nan 8.310 nan 0.000 0.440 71 T N -0.735 113.800 114.554 -0.032 0.000 2.788 71 T HA -0.124 4.226 4.350 0.000 0.000 0.268 71 T C 1.484 176.297 174.700 0.187 0.000 1.044 71 T CA 1.058 63.173 62.100 0.026 0.000 1.139 71 T CB -0.503 68.344 68.868 -0.035 0.000 0.867 71 T HN 0.407 nan 8.240 nan 0.000 0.454 72 W N 2.274 123.613 121.300 0.066 0.000 2.381 72 W HA 0.095 4.755 4.660 0.000 0.000 0.301 72 W C 1.997 178.530 176.519 0.023 0.000 1.205 72 W CA 0.135 57.535 57.345 0.091 0.000 1.285 72 W CB -1.143 28.220 29.460 -0.162 0.000 1.133 72 W HN 0.308 nan 8.180 nan 0.000 0.521 73 D N 0.121 120.672 120.400 0.251 0.000 2.097 73 D HA -0.159 4.481 4.640 0.000 0.000 0.195 73 D C 1.501 177.866 176.300 0.108 0.000 0.989 73 D CA 1.656 55.742 54.000 0.144 0.000 0.827 73 D CB -0.616 40.285 40.800 0.169 0.000 0.966 73 D HN 0.039 nan 8.370 nan 0.000 0.456 74 D N 0.061 120.534 120.400 0.121 0.000 2.182 74 D HA -0.098 4.542 4.640 0.000 0.000 0.201 74 D C 2.128 178.497 176.300 0.114 0.000 0.986 74 D CA 0.738 54.798 54.000 0.100 0.000 0.847 74 D CB -0.000 40.852 40.800 0.088 0.000 0.942 74 D HN 0.153 nan 8.370 nan 0.000 0.467 75 R N -0.212 120.391 120.500 0.172 0.000 2.093 75 R HA 0.142 4.482 4.340 0.000 0.000 0.224 75 R C 2.301 178.714 176.300 0.188 0.000 1.101 75 R CA 0.498 56.724 56.100 0.210 0.000 0.979 75 R CB 0.074 30.574 30.300 0.334 0.000 0.877 75 R HN 0.098 nan 8.270 nan 0.000 0.441 76 R N 0.246 120.809 120.500 0.106 0.000 2.096 76 R HA -0.055 4.285 4.340 0.000 0.000 0.235 76 R C 2.211 178.526 176.300 0.026 0.000 1.127 76 R CA 1.349 57.446 56.100 -0.006 0.000 0.968 76 R CB -0.216 29.929 30.300 -0.257 0.000 0.861 76 R HN 0.185 nan 8.270 nan 0.000 0.440 77 A N 0.896 123.739 122.820 0.039 0.000 1.897 77 A HA -0.176 4.144 4.320 0.000 0.000 0.215 77 A C 1.942 179.556 177.584 0.049 0.000 1.181 77 A CA 1.199 53.260 52.037 0.041 0.000 0.620 77 A CB -0.291 18.737 19.000 0.046 0.000 0.821 77 A HN 0.359 nan 8.150 nan 0.000 0.443 78 E N -1.159 119.080 120.200 0.065 0.000 2.347 78 E HA 0.116 4.466 4.350 0.000 0.000 0.196 78 E C 1.201 177.839 176.600 0.063 0.000 1.008 78 E CA 0.694 57.132 56.400 0.063 0.000 0.852 78 E CB -0.213 29.530 29.700 0.071 0.000 0.783 78 E HN 0.714 nan 8.360 nan 0.000 0.505 79 G N 0.452 109.298 108.800 0.077 0.000 2.176 79 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 79 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 79 G C 0.887 175.842 174.900 0.091 0.000 0.979 79 G CA 0.786 45.931 45.100 0.076 0.000 0.641 79 G HN 0.430 nan 8.290 nan 0.000 0.530 80 T N -2.090 112.531 114.554 0.112 0.000 3.186 80 T HA 0.522 4.872 4.350 0.000 0.000 0.257 80 T C 0.544 175.331 174.700 0.145 0.000 1.029 80 T CA -0.158 62.003 62.100 0.102 0.000 0.916 80 T CB 0.058 68.973 68.868 0.078 0.000 1.041 80 T HN 0.729 nan 8.240 nan 0.000 0.562 81 F N 5.143 125.114 119.950 0.036 0.000 2.494 81 F HA 0.320 4.847 4.527 0.000 0.000 0.369 81 F C -0.896 174.920 175.800 0.028 0.000 1.098 81 F CA -2.774 55.249 58.000 0.038 0.000 1.154 81 F CB 1.129 40.143 39.000 0.023 0.000 1.103 81 F HN -0.037 nan 8.300 nan 0.000 0.549 82 P HA -0.011 nan 4.420 nan 0.000 0.222 82 P C 0.611 177.694 177.300 -0.362 0.000 1.147 82 P CA 0.619 63.515 63.100 -0.340 0.000 0.790 82 P CB -0.049 31.470 31.700 -0.302 0.000 0.780 83 G N 0.626 108.983 108.800 -0.738 0.000 2.572 83 G HA2 0.257 4.217 3.960 0.000 0.000 0.261 83 G HA3 0.257 4.217 3.960 0.000 0.000 0.261 83 G C -0.720 174.140 174.900 -0.066 0.000 1.197 83 G CA -0.325 44.601 45.100 -0.291 0.000 0.870 83 G HN -0.043 nan 8.290 nan 0.000 0.548 84 K N 0.380 120.786 120.400 0.009 0.000 2.267 84 K HA 0.473 4.793 4.320 0.000 0.000 0.282 84 K C 0.046 176.669 176.600 0.038 0.000 1.078 84 K CA -0.008 56.298 56.287 0.031 0.000 0.903 84 K CB 0.709 33.217 32.500 0.013 0.000 1.111 84 K HN 0.337 nan 8.250 nan 0.000 0.475 85 I N 0.000 120.609 120.570 0.065 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.307 61.300 0.012 0.000 1.566 85 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494