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 1v55_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 0.000 176.614 176.600 0.023 0.000 0.988 7 K CA 0.000 56.299 56.287 0.019 0.000 0.838 7 K CB 0.000 32.505 32.500 0.009 0.000 1.064 8 I N 0.719 121.299 120.570 0.017 0.000 4.586 8 I HA -0.391 3.779 4.170 -0.000 0.000 0.195 8 I C 0.790 176.932 176.117 0.042 0.000 1.533 8 I CA 1.584 62.888 61.300 0.006 0.000 1.320 8 I CB -0.576 37.405 38.000 -0.031 0.000 2.386 8 I HN 0.695 nan 8.210 nan 0.000 0.279 9 K N 0.535 120.987 120.400 0.086 0.000 3.554 9 K HA 0.361 4.681 4.320 -0.000 0.000 0.183 9 K C 1.171 177.876 176.600 0.176 0.000 1.147 9 K CA 0.909 57.299 56.287 0.172 0.000 1.595 9 K CB -0.048 32.539 32.500 0.145 0.000 2.206 9 K HN 0.223 nan 8.250 nan 0.000 0.543 10 N N -1.263 117.536 118.700 0.165 0.000 2.862 10 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 10 N C -1.584 174.039 175.510 0.188 0.000 1.116 10 N CA 0.558 53.691 53.050 0.139 0.000 0.727 10 N CB -1.858 36.683 38.487 0.091 0.000 1.083 10 N HN 0.424 nan 8.380 nan 0.000 0.555 11 Y N 1.298 121.653 120.300 0.092 0.000 2.632 11 Y HA 0.026 4.576 4.550 -0.000 0.000 0.329 11 Y C 1.677 177.594 175.900 0.028 0.000 1.174 11 Y CA 1.017 59.169 58.100 0.087 0.000 1.469 11 Y CB 0.539 39.029 38.460 0.050 0.000 1.242 11 Y HN 0.249 nan 8.280 nan 0.000 0.540 12 Q N 2.558 122.225 119.800 -0.222 0.000 2.252 12 Q HA 0.127 4.467 4.340 -0.000 0.000 0.195 12 Q C 0.118 175.864 176.000 -0.424 0.000 0.974 12 Q CA 0.957 56.647 55.803 -0.189 0.000 0.846 12 Q CB 0.512 29.174 28.738 -0.127 0.000 0.943 12 Q HN 0.684 nan 8.270 nan 0.000 0.516 13 T N -1.231 112.903 114.554 -0.700 0.000 2.816 13 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 13 T C -1.773 172.477 174.700 -0.751 0.000 1.230 13 T CA -0.417 61.270 62.100 -0.689 0.000 1.007 13 T CB 1.436 70.160 68.868 -0.241 0.000 1.289 13 T HN 0.238 nan 8.240 nan 0.000 0.508 14 A N 3.893 126.504 122.820 -0.349 0.000 2.545 14 A HA 0.492 4.812 4.320 -0.000 0.000 0.253 14 A C -1.824 175.767 177.584 0.011 0.000 1.074 14 A CA -0.545 51.433 52.037 -0.098 0.000 0.760 14 A CB -0.637 18.383 19.000 0.033 0.000 1.005 14 A HN 0.632 nan 8.150 nan 0.000 0.506 15 P HA 0.210 nan 4.420 nan 0.000 0.276 15 P C -0.128 177.313 177.300 0.235 0.000 1.261 15 P CA -0.534 62.681 63.100 0.193 0.000 0.800 15 P CB 0.398 32.257 31.700 0.265 0.000 1.066 16 F N 1.171 121.192 119.950 0.118 0.000 2.608 16 F HA 0.056 4.583 4.527 -0.000 0.000 0.380 16 F C 0.336 176.231 175.800 0.158 0.000 1.083 16 F CA 0.278 58.352 58.000 0.123 0.000 1.266 16 F CB 0.157 39.210 39.000 0.087 0.000 1.076 16 F HN 0.129 nan 8.300 nan 0.000 0.574 17 D N 4.363 124.360 120.400 -0.671 0.000 2.440 17 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 17 D C 0.814 176.567 176.300 -0.911 0.000 1.084 17 D CA -0.049 53.660 54.000 -0.485 0.000 0.843 17 D CB 1.744 42.563 40.800 0.031 0.000 1.097 17 D HN 0.627 nan 8.370 nan 0.000 0.531 18 S N 3.899 119.143 115.700 -0.760 0.000 2.465 18 S HA -0.180 4.290 4.470 -0.000 0.000 0.241 18 S C 1.499 175.917 174.600 -0.305 0.000 1.000 18 S CA 0.702 58.647 58.200 -0.426 0.000 0.964 18 S CB -0.091 63.071 63.200 -0.063 0.000 0.763 18 S HN 0.524 nan 8.310 nan 0.000 0.512 19 R N -0.206 120.023 120.500 -0.452 0.000 2.193 19 R HA 0.196 4.536 4.340 -0.000 0.000 0.213 19 R C -0.315 175.507 176.300 -0.795 0.000 1.055 19 R CA 0.745 56.439 56.100 -0.678 0.000 0.995 19 R CB -0.099 29.567 30.300 -1.056 0.000 0.893 19 R HN 0.546 nan 8.270 nan 0.000 0.459 20 F N 0.614 120.526 119.950 -0.063 0.000 2.622 20 F HA 0.294 4.821 4.527 -0.000 0.000 0.338 20 F C -1.821 173.980 175.800 0.000 0.000 1.334 20 F CA -1.837 56.163 58.000 0.002 0.000 1.179 20 F CB 1.779 40.801 39.000 0.035 0.000 1.471 20 F HN -0.159 nan 8.300 nan 0.000 0.576 21 P HA 0.061 nan 4.420 nan 0.000 0.255 21 P C -0.416 177.052 177.300 0.280 0.000 1.248 21 P CA 0.481 63.775 63.100 0.322 0.000 0.807 21 P CB 0.492 32.394 31.700 0.337 0.000 1.150 22 N N -0.036 118.794 118.700 0.216 0.000 2.563 22 N HA 0.163 4.903 4.740 -0.000 0.000 0.288 22 N C 1.300 176.900 175.510 0.150 0.000 1.246 22 N CA -0.604 52.545 53.050 0.166 0.000 0.946 22 N CB 0.635 39.204 38.487 0.137 0.000 1.213 22 N HN -0.063 nan 8.380 nan 0.000 0.578 23 Q N -0.114 119.754 119.800 0.113 0.000 2.124 23 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 23 Q C 0.000 176.057 176.000 0.094 0.000 0.977 23 Q CA 1.019 56.879 55.803 0.094 0.000 0.850 23 Q CB -0.115 28.666 28.738 0.071 0.000 0.901 23 Q HN 0.375 nan 8.270 nan 0.000 0.429 24 N N 1.087 119.848 118.700 0.101 0.000 2.401 24 N HA -0.041 4.699 4.740 -0.000 0.000 0.255 24 N C -0.055 175.524 175.510 0.115 0.000 1.110 24 N CA 0.318 53.429 53.050 0.102 0.000 0.949 24 N CB 0.810 39.355 38.487 0.096 0.000 1.110 24 N HN 0.058 nan 8.380 nan 0.000 0.490 25 Q N 2.008 121.868 119.800 0.099 0.000 2.247 25 Q HA 0.092 4.432 4.340 -0.000 0.000 0.204 25 Q C 0.901 176.942 176.000 0.069 0.000 0.872 25 Q CA 0.100 55.945 55.803 0.071 0.000 0.951 25 Q CB 0.236 29.010 28.738 0.061 0.000 1.099 25 Q HN 0.619 nan 8.270 nan 0.000 0.501 26 T N 0.804 115.447 114.554 0.147 0.000 2.665 26 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 26 T C 1.857 176.675 174.700 0.197 0.000 1.035 26 T CA 1.740 64.006 62.100 0.276 0.000 1.151 26 T CB 0.023 69.030 68.868 0.231 0.000 0.862 26 T HN 0.170 nan 8.240 nan 0.000 0.438 27 R N 1.531 122.052 120.500 0.034 0.000 2.092 27 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 27 R C 2.313 178.355 176.300 -0.430 0.000 1.119 27 R CA 1.155 57.234 56.100 -0.035 0.000 0.970 27 R CB -0.634 29.699 30.300 0.056 0.000 0.864 27 R HN 0.254 nan 8.270 nan 0.000 0.440 28 N N 0.023 118.196 118.700 -0.879 0.000 2.069 28 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 28 N C 1.824 177.206 175.510 -0.214 0.000 1.031 28 N CA 1.638 54.048 53.050 -1.067 0.000 0.852 28 N CB -0.730 37.431 38.487 -0.543 0.000 1.018 28 N HN 0.409 nan 8.380 nan 0.000 0.423 29 c N 0.701 119.330 118.600 0.048 0.000 2.436 29 c HA -0.067 4.503 4.570 -0.000 0.000 0.277 29 c C 2.638 176.991 174.090 0.439 0.000 1.241 29 c CA 0.958 57.465 56.329 0.297 0.000 1.721 29 c CB -1.879 40.869 42.510 0.397 0.000 2.043 29 c HN 0.672 nan 8.230 nan 0.000 0.472 30 W N 1.186 122.620 121.300 0.223 0.000 2.335 30 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 30 W C 2.380 178.925 176.519 0.043 0.000 1.213 30 W CA 2.020 59.413 57.345 0.080 0.000 1.274 30 W CB -0.812 28.637 29.460 -0.019 0.000 1.148 30 W HN 0.491 nan 8.180 nan 0.000 0.498 31 Q N 1.143 120.992 119.800 0.081 0.000 2.061 31 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 31 Q C 1.909 177.888 176.000 -0.036 0.000 0.984 31 Q CA 2.299 58.089 55.803 -0.022 0.000 0.846 31 Q CB -1.027 27.825 28.738 0.190 0.000 0.902 31 Q HN 0.245 nan 8.270 nan 0.000 0.421 32 N N -0.960 117.798 118.700 0.098 0.000 2.309 32 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 32 N C 1.476 177.072 175.510 0.145 0.000 1.018 32 N CA 1.101 54.251 53.050 0.166 0.000 0.876 32 N CB -0.208 38.463 38.487 0.306 0.000 0.972 32 N HN 0.370 nan 8.380 nan 0.000 0.434 33 Y N 1.872 122.135 120.300 -0.061 0.000 2.184 33 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 33 Y C 2.295 178.055 175.900 -0.233 0.000 1.129 33 Y CA 1.103 59.026 58.100 -0.294 0.000 1.144 33 Y CB -0.385 37.954 38.460 -0.203 0.000 0.995 33 Y HN -0.095 nan 8.280 nan 0.000 0.513 34 L N -0.041 121.018 121.223 -0.273 0.000 2.012 34 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 34 L C 2.133 178.809 176.870 -0.324 0.000 1.073 34 L CA 1.677 56.283 54.840 -0.389 0.000 0.748 34 L CB -0.671 41.053 42.059 -0.558 0.000 0.891 34 L HN 0.218 nan 8.230 nan 0.000 0.431 35 D N -0.349 119.843 120.400 -0.348 0.000 2.123 35 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 35 D C 1.876 177.921 176.300 -0.425 0.000 0.992 35 D CA 1.291 54.977 54.000 -0.524 0.000 0.833 35 D CB -0.270 39.934 40.800 -0.993 0.000 0.954 35 D HN 0.240 nan 8.370 nan 0.000 0.455 36 F N 1.076 120.823 119.950 -0.339 0.000 2.102 36 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 36 F C 2.242 177.847 175.800 -0.326 0.000 1.105 36 F CA 1.702 59.605 58.000 -0.163 0.000 1.239 36 F CB -0.502 38.419 39.000 -0.131 0.000 0.991 36 F HN 0.023 nan 8.300 nan 0.000 0.474 37 H N -0.657 118.128 119.070 -0.475 0.000 2.491 37 H HA 0.046 4.602 4.556 -0.000 0.000 0.290 37 H C 2.265 177.336 175.328 -0.429 0.000 1.050 37 H CA 1.312 57.025 56.048 -0.559 0.000 1.309 37 H CB -0.056 29.369 29.762 -0.561 0.000 1.392 37 H HN 0.212 nan 8.280 nan 0.000 0.554 38 R N -0.671 119.671 120.500 -0.263 0.000 2.075 38 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 38 R C 2.508 178.691 176.300 -0.195 0.000 1.114 38 R CA 1.164 57.146 56.100 -0.198 0.000 0.972 38 R CB -0.550 29.643 30.300 -0.179 0.000 0.869 38 R HN 0.361 nan 8.270 nan 0.000 0.437 39 c N 1.088 119.555 118.600 -0.222 0.000 2.436 39 c HA -0.103 4.467 4.570 -0.000 0.000 0.277 39 c C 2.542 176.488 174.090 -0.239 0.000 1.241 39 c CA 1.130 57.366 56.329 -0.155 0.000 1.721 39 c CB -0.730 41.764 42.510 -0.027 0.000 2.043 39 c HN 0.558 nan 8.230 nan 0.000 0.472 40 E N 0.338 120.260 120.200 -0.463 0.000 2.160 40 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 40 E C 2.236 178.684 176.600 -0.252 0.000 0.991 40 E CA 1.559 57.681 56.400 -0.462 0.000 0.810 40 E CB -0.255 28.960 29.700 -0.808 0.000 0.742 40 E HN 0.730 nan 8.360 nan 0.000 0.466 41 K N -0.164 120.108 120.400 -0.214 0.000 2.062 41 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 41 K C 2.077 178.619 176.600 -0.097 0.000 1.051 41 K CA 0.976 57.186 56.287 -0.129 0.000 0.941 41 K CB -0.143 32.290 32.500 -0.111 0.000 0.719 41 K HN 0.146 nan 8.250 nan 0.000 0.440 42 A N 1.099 123.860 122.820 -0.098 0.000 1.902 42 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 42 A C 2.073 179.622 177.584 -0.059 0.000 1.181 42 A CA 1.474 53.470 52.037 -0.067 0.000 0.623 42 A CB -0.389 18.576 19.000 -0.058 0.000 0.818 42 A HN 0.268 nan 8.150 nan 0.000 0.443 43 M N -0.490 119.067 119.600 -0.072 0.000 2.132 43 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 43 M C 2.059 178.329 176.300 -0.050 0.000 1.065 43 M CA 1.883 57.149 55.300 -0.057 0.000 1.122 43 M CB -2.021 30.540 32.600 -0.065 0.000 1.365 43 M HN 0.372 nan 8.290 nan 0.000 0.411 44 T N 0.744 115.261 114.554 -0.062 0.000 2.995 44 T HA 0.108 4.458 4.350 -0.000 0.000 0.269 44 T C 1.787 176.466 174.700 -0.036 0.000 1.091 44 T CA 1.029 63.102 62.100 -0.045 0.000 1.128 44 T CB -0.089 68.749 68.868 -0.049 0.000 0.891 44 T HN 0.407 nan 8.240 nan 0.000 0.492 45 A N 2.213 125.009 122.820 -0.040 0.000 1.858 45 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 45 A C 1.947 179.516 177.584 -0.025 0.000 1.320 45 A CA 0.615 52.633 52.037 -0.031 0.000 0.601 45 A CB -0.296 18.683 19.000 -0.035 0.000 0.976 45 A HN 0.148 nan 8.150 nan 0.000 0.470 46 K N 0.325 120.710 120.400 -0.025 0.000 2.640 46 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 46 K C 0.640 177.230 176.600 -0.017 0.000 1.036 46 K CA 0.756 57.031 56.287 -0.019 0.000 0.962 46 K CB -1.333 31.155 32.500 -0.019 0.000 0.791 46 K HN 1.069 nan 8.250 nan 0.000 0.491 47 G N 0.507 109.296 108.800 -0.018 0.000 2.694 47 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.247 47 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.247 47 G C 0.127 175.018 174.900 -0.015 0.000 0.989 47 G CA 0.008 45.099 45.100 -0.015 0.000 1.252 47 G HN 0.579 nan 8.290 nan 0.000 0.483 48 G N 0.069 108.859 108.800 -0.017 0.000 2.706 48 G HA2 0.660 4.620 3.960 -0.000 0.000 0.307 48 G HA3 0.660 4.620 3.960 -0.000 0.000 0.307 48 G C -1.750 173.141 174.900 -0.015 0.000 1.307 48 G CA 0.050 45.140 45.100 -0.015 0.000 0.790 48 G HN 0.515 nan 8.290 nan 0.000 0.503 49 D N -0.480 119.912 120.400 -0.013 0.000 2.256 49 D HA 0.440 5.080 4.640 -0.000 0.000 0.240 49 D C 1.463 177.756 176.300 -0.012 0.000 1.062 49 D CA -0.506 53.489 54.000 -0.009 0.000 0.832 49 D CB 2.009 42.807 40.800 -0.003 0.000 1.135 49 D HN 0.054 nan 8.370 nan 0.000 0.484 50 V N 2.805 122.712 119.914 -0.012 0.000 2.867 50 V HA -0.183 3.937 4.120 -0.000 0.000 0.260 50 V C 2.278 178.387 176.094 0.025 0.000 1.099 50 V CA 1.788 64.078 62.300 -0.016 0.000 1.122 50 V CB -0.827 30.991 31.823 -0.008 0.000 0.708 50 V HN 0.694 nan 8.190 nan 0.000 0.490 51 S N 1.082 116.798 115.700 0.027 0.000 2.537 51 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 51 S C 1.818 176.439 174.600 0.036 0.000 0.981 51 S CA 1.316 59.538 58.200 0.037 0.000 0.948 51 S CB -0.512 62.701 63.200 0.022 0.000 0.759 51 S HN 0.660 nan 8.310 nan 0.000 0.531 52 V N -1.476 118.453 119.914 0.025 0.000 3.129 52 V HA 0.116 4.236 4.120 -0.000 0.000 0.259 52 V C 2.016 178.131 176.094 0.035 0.000 1.116 52 V CA 0.655 62.966 62.300 0.017 0.000 1.127 52 V CB -1.527 30.300 31.823 0.007 0.000 0.742 52 V HN 0.640 nan 8.190 nan 0.000 0.474 53 c N 0.368 119.013 118.600 0.075 0.000 2.626 53 c HA 0.207 4.777 4.570 -0.000 0.000 0.266 53 c C 2.380 176.648 174.090 0.296 0.000 1.317 53 c CA 0.463 56.898 56.329 0.176 0.000 1.716 53 c CB -0.831 41.684 42.510 0.009 0.000 1.819 53 c HN 0.675 nan 8.230 nan 0.000 0.578 54 E N 1.197 121.495 120.200 0.164 0.000 2.070 54 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 54 E C 1.956 178.574 176.600 0.030 0.000 1.004 54 E CA 1.461 57.921 56.400 0.099 0.000 0.805 54 E CB -0.377 29.346 29.700 0.039 0.000 0.744 54 E HN 0.760 nan 8.360 nan 0.000 0.451 55 W N 0.235 121.432 121.300 -0.173 0.000 2.321 55 W HA -0.289 4.371 4.660 -0.000 0.000 0.306 55 W C 1.463 177.913 176.519 -0.115 0.000 1.217 55 W CA 1.773 58.986 57.345 -0.220 0.000 1.257 55 W CB -0.607 28.674 29.460 -0.298 0.000 1.145 55 W HN 0.243 nan 8.180 nan 0.000 0.509 56 Y N -0.069 120.333 120.300 0.170 0.000 2.242 56 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 56 Y C 2.893 178.826 175.900 0.056 0.000 1.137 56 Y CA 1.571 59.763 58.100 0.153 0.000 1.181 56 Y CB -0.832 37.824 38.460 0.328 0.000 0.989 56 Y HN -0.150 nan 8.280 nan 0.000 0.527 57 R N 0.475 121.015 120.500 0.067 0.000 2.081 57 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 57 R C 2.263 178.179 176.300 -0.639 0.000 1.131 57 R CA 1.099 56.902 56.100 -0.494 0.000 0.960 57 R CB 0.049 29.915 30.300 -0.723 0.000 0.856 57 R HN 0.157 nan 8.270 nan 0.000 0.436 58 R N 0.065 120.217 120.500 -0.580 0.000 2.062 58 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 58 R C 2.322 178.263 176.300 -0.598 0.000 1.136 58 R CA 1.087 56.713 56.100 -0.790 0.000 0.948 58 R CB -1.116 28.388 30.300 -1.327 0.000 0.845 58 R HN 0.148 nan 8.270 nan 0.000 0.430 59 V N 1.444 121.048 119.914 -0.516 0.000 2.255 59 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 59 V C 2.346 178.424 176.094 -0.026 0.000 1.051 59 V CA 2.174 64.354 62.300 -0.199 0.000 1.018 59 V CB -0.821 30.886 31.823 -0.194 0.000 0.641 59 V HN 0.374 nan 8.190 nan 0.000 0.445 60 Y N 0.611 120.898 120.300 -0.022 0.000 2.293 60 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 60 Y C 2.273 178.198 175.900 0.042 0.000 1.137 60 Y CA 1.325 59.474 58.100 0.081 0.000 1.202 60 Y CB -0.559 38.018 38.460 0.196 0.000 0.990 60 Y HN 0.004 nan 8.280 nan 0.000 0.537 61 K N 0.563 120.555 120.400 -0.680 0.000 2.097 61 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 61 K C 2.243 178.716 176.600 -0.212 0.000 1.050 61 K CA 1.211 57.167 56.287 -0.551 0.000 0.938 61 K CB -0.315 31.805 32.500 -0.633 0.000 0.718 61 K HN 0.423 nan 8.250 nan 0.000 0.442 62 S N 1.312 116.930 115.700 -0.137 0.000 2.368 62 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 62 S C 2.021 176.601 174.600 -0.033 0.000 1.029 62 S CA 0.942 59.117 58.200 -0.041 0.000 0.988 62 S CB -0.051 63.179 63.200 0.050 0.000 0.838 62 S HN 0.195 nan 8.310 nan 0.000 0.462 63 L N 0.394 121.617 121.223 -0.000 0.000 2.202 63 L HA 0.111 4.451 4.340 -0.000 0.000 0.205 63 L C 0.580 177.423 176.870 -0.044 0.000 1.083 63 L CA 0.044 54.885 54.840 0.001 0.000 0.790 63 L CB -0.365 41.729 42.059 0.057 0.000 0.942 63 L HN 0.254 nan 8.230 nan 0.000 0.452 64 c N 1.232 119.849 118.600 0.028 0.000 2.514 64 c HA 0.318 4.888 4.570 -0.000 0.000 0.392 64 c C -1.787 172.174 174.090 -0.214 0.000 1.294 64 c CA -1.388 54.919 56.329 -0.036 0.000 1.957 64 c CB -0.047 42.625 42.510 0.269 0.000 2.541 64 c HN 0.076 nan 8.230 nan 0.000 0.569 65 P HA 0.134 nan 4.420 nan 0.000 0.266 65 P C 0.907 178.036 177.300 -0.284 0.000 1.195 65 P CA 0.185 62.967 63.100 -0.529 0.000 0.768 65 P CB 0.398 31.474 31.700 -1.040 0.000 0.838 66 I N 1.465 121.936 120.570 -0.165 0.000 2.194 66 I HA -0.334 3.836 4.170 -0.000 0.000 0.246 66 I C 2.138 178.226 176.117 -0.049 0.000 1.093 66 I CA 2.246 63.504 61.300 -0.070 0.000 1.355 66 I CB -0.550 37.417 38.000 -0.055 0.000 1.046 66 I HN 0.424 nan 8.210 nan 0.000 0.413 67 S N -0.346 115.318 115.700 -0.060 0.000 2.423 67 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 67 S C 1.622 176.229 174.600 0.010 0.000 1.014 67 S CA 0.518 58.717 58.200 -0.001 0.000 0.965 67 S CB -0.593 62.627 63.200 0.034 0.000 0.785 67 S HN 0.444 nan 8.310 nan 0.000 0.495 68 W N 1.819 122.877 121.300 -0.402 0.000 2.413 68 W HA 0.163 4.823 4.660 0.000 0.000 0.315 68 W C 2.626 178.586 176.519 -0.931 0.000 1.186 68 W CA -0.342 56.497 57.345 -0.844 0.000 1.326 68 W CB -1.354 27.507 29.460 -0.998 0.000 1.153 68 W HN 0.125 nan 8.180 nan 0.000 0.489 69 V N 0.193 119.966 119.914 -0.235 0.000 2.282 69 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 69 V C 2.492 178.645 176.094 0.099 0.000 1.057 69 V CA 2.375 64.695 62.300 0.034 0.000 1.032 69 V CB -1.528 30.464 31.823 0.282 0.000 0.645 69 V HN 0.273 nan 8.190 nan 0.000 0.447 70 S N -0.618 115.110 115.700 0.047 0.000 2.368 70 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 70 S C 2.059 176.696 174.600 0.061 0.000 1.030 70 S CA 2.416 60.656 58.200 0.067 0.000 0.999 70 S CB -0.416 62.806 63.200 0.036 0.000 0.844 70 S HN 0.691 nan 8.310 nan 0.000 0.459 71 T N 0.856 115.401 114.554 -0.014 0.000 2.821 71 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 71 T C 1.323 176.133 174.700 0.183 0.000 1.046 71 T CA 1.158 63.269 62.100 0.018 0.000 1.139 71 T CB -0.327 68.490 68.868 -0.084 0.000 0.871 71 T HN 0.523 nan 8.240 nan 0.000 0.454 72 W N 2.044 123.394 121.300 0.083 0.000 2.381 72 W HA 0.012 4.672 4.660 -0.000 0.000 0.301 72 W C 1.978 178.550 176.519 0.088 0.000 1.205 72 W CA 0.162 57.592 57.345 0.142 0.000 1.285 72 W CB -1.165 28.233 29.460 -0.103 0.000 1.133 72 W HN 0.292 nan 8.180 nan 0.000 0.521 73 D N 0.180 120.764 120.400 0.307 0.000 2.097 73 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 73 D C 1.549 177.922 176.300 0.123 0.000 0.989 73 D CA 1.701 55.807 54.000 0.178 0.000 0.827 73 D CB -0.605 40.313 40.800 0.196 0.000 0.966 73 D HN 0.039 nan 8.370 nan 0.000 0.456 74 D N 0.185 120.667 120.400 0.138 0.000 2.123 74 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 74 D C 2.171 178.544 176.300 0.121 0.000 0.992 74 D CA 0.758 54.823 54.000 0.108 0.000 0.833 74 D CB -0.123 40.734 40.800 0.095 0.000 0.954 74 D HN 0.175 nan 8.370 nan 0.000 0.455 75 R N 0.057 120.669 120.500 0.188 0.000 2.090 75 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 75 R C 2.383 178.801 176.300 0.196 0.000 1.110 75 R CA 0.596 56.828 56.100 0.220 0.000 0.973 75 R CB 0.053 30.550 30.300 0.328 0.000 0.869 75 R HN 0.121 nan 8.270 nan 0.000 0.440 76 R N 0.194 120.765 120.500 0.118 0.000 2.096 76 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 76 R C 2.270 178.579 176.300 0.014 0.000 1.127 76 R CA 1.414 57.506 56.100 -0.014 0.000 0.968 76 R CB -0.301 29.835 30.300 -0.273 0.000 0.861 76 R HN 0.196 nan 8.270 nan 0.000 0.440 77 A N 0.974 123.811 122.820 0.028 0.000 1.930 77 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 77 A C 1.963 179.572 177.584 0.042 0.000 1.175 77 A CA 1.360 53.416 52.037 0.031 0.000 0.627 77 A CB -0.317 18.707 19.000 0.040 0.000 0.815 77 A HN 0.389 nan 8.150 nan 0.000 0.443 78 E N -1.165 119.071 120.200 0.060 0.000 2.371 78 E HA 0.163 4.513 4.350 -0.000 0.000 0.194 78 E C 1.101 177.736 176.600 0.057 0.000 1.012 78 E CA 0.650 57.084 56.400 0.057 0.000 0.860 78 E CB -0.172 29.567 29.700 0.064 0.000 0.811 78 E HN 0.726 nan 8.360 nan 0.000 0.502 79 G N 0.854 109.697 108.800 0.071 0.000 2.132 79 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.234 79 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.234 79 G C 0.751 175.704 174.900 0.088 0.000 0.989 79 G CA 0.745 45.888 45.100 0.071 0.000 0.676 79 G HN 0.418 nan 8.290 nan 0.000 0.522 80 T N -2.471 112.152 114.554 0.114 0.000 3.134 80 T HA 0.494 4.844 4.350 -0.000 0.000 0.260 80 T C 0.609 175.393 174.700 0.141 0.000 1.027 80 T CA -0.198 61.963 62.100 0.102 0.000 0.913 80 T CB 0.141 69.056 68.868 0.078 0.000 1.046 80 T HN 0.717 nan 8.240 nan 0.000 0.553 81 F N 5.289 125.262 119.950 0.037 0.000 2.519 81 F HA 0.309 4.836 4.527 -0.000 0.000 0.375 81 F C -0.886 174.935 175.800 0.034 0.000 1.084 81 F CA -2.543 55.484 58.000 0.044 0.000 1.147 81 F CB 1.106 40.120 39.000 0.023 0.000 1.088 81 F HN -0.023 nan 8.300 nan 0.000 0.555 82 P HA 0.035 nan 4.420 nan 0.000 0.226 82 P C 0.575 177.700 177.300 -0.291 0.000 1.153 82 P CA 0.482 63.408 63.100 -0.290 0.000 0.777 82 P CB 0.002 31.547 31.700 -0.258 0.000 0.794 83 G N 0.609 109.042 108.800 -0.611 0.000 2.537 83 G HA2 0.241 4.201 3.960 -0.000 0.000 0.273 83 G HA3 0.241 4.201 3.960 -0.000 0.000 0.273 83 G C -0.776 174.139 174.900 0.024 0.000 1.189 83 G CA -0.501 44.472 45.100 -0.211 0.000 0.881 83 G HN 0.089 nan 8.290 nan 0.000 0.535 84 K N 0.696 121.116 120.400 0.034 0.000 2.262 84 K HA 0.517 4.837 4.320 -0.000 0.000 0.282 84 K C -0.278 176.333 176.600 0.020 0.000 1.066 84 K CA -0.316 55.993 56.287 0.037 0.000 0.901 84 K CB 0.342 32.847 32.500 0.009 0.000 1.089 84 K HN 0.378 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.588 120.570 0.030 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 85 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494