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 2ein_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 0.000 176.615 176.600 0.025 0.000 0.988 7 K CA 0.000 56.299 56.287 0.020 0.000 0.838 7 K CB 0.000 32.504 32.500 0.007 0.000 1.064 8 I N 0.638 121.224 120.570 0.027 0.000 5.466 8 I HA -0.328 3.842 4.170 0.000 0.000 0.156 8 I C 0.528 176.686 176.117 0.068 0.000 1.813 8 I CA 1.284 62.597 61.300 0.022 0.000 2.034 8 I CB -0.661 37.328 38.000 -0.018 0.000 3.346 8 I HN 0.575 nan 8.210 nan 0.000 0.169 9 K N 0.232 120.695 120.400 0.105 0.000 3.336 9 K HA 0.560 4.880 4.320 0.000 0.000 0.260 9 K C 1.033 177.737 176.600 0.173 0.000 1.053 9 K CA 0.661 57.060 56.287 0.187 0.000 1.662 9 K CB 0.059 32.659 32.500 0.166 0.000 2.392 9 K HN 0.208 nan 8.250 nan 0.000 0.748 10 N N -1.087 117.715 118.700 0.170 0.000 3.113 10 N HA -0.216 4.524 4.740 0.000 0.000 0.246 10 N C -1.698 173.918 175.510 0.176 0.000 1.134 10 N CA 0.258 53.390 53.050 0.136 0.000 0.704 10 N CB -1.855 36.688 38.487 0.093 0.000 1.084 10 N HN 0.447 nan 8.380 nan 0.000 0.558 11 Y N 1.409 121.750 120.300 0.069 0.000 2.650 11 Y HA 0.036 4.586 4.550 0.000 0.000 0.331 11 Y C 1.683 177.587 175.900 0.006 0.000 1.165 11 Y CA 1.074 59.200 58.100 0.044 0.000 1.473 11 Y CB 0.527 38.977 38.460 -0.017 0.000 1.224 11 Y HN 0.306 nan 8.280 nan 0.000 0.533 12 Q N 2.532 122.149 119.800 -0.305 0.000 2.159 12 Q HA 0.097 4.437 4.340 0.000 0.000 0.194 12 Q C 0.008 175.692 176.000 -0.527 0.000 0.968 12 Q CA 1.100 56.741 55.803 -0.270 0.000 0.837 12 Q CB 0.649 29.285 28.738 -0.170 0.000 0.920 12 Q HN 0.692 nan 8.270 nan 0.000 0.485 13 T N -1.508 112.537 114.554 -0.848 0.000 2.827 13 T HA 0.478 4.828 4.350 0.000 0.000 0.328 13 T C -1.854 172.419 174.700 -0.712 0.000 1.598 13 T CA -0.258 61.347 62.100 -0.824 0.000 1.043 13 T CB 1.163 69.853 68.868 -0.297 0.000 1.447 13 T HN 0.234 nan 8.240 nan 0.000 0.491 14 A N 4.816 127.423 122.820 -0.354 0.000 2.573 14 A HA 0.452 4.772 4.320 0.000 0.000 0.250 14 A C -1.715 175.871 177.584 0.003 0.000 1.049 14 A CA -0.155 51.846 52.037 -0.060 0.000 0.767 14 A CB -0.590 18.435 19.000 0.043 0.000 0.965 14 A HN 0.650 nan 8.150 nan 0.000 0.514 15 P HA 0.294 nan 4.420 nan 0.000 0.302 15 P C -0.146 177.283 177.300 0.215 0.000 1.307 15 P CA -0.692 62.512 63.100 0.174 0.000 0.754 15 P CB 0.406 32.251 31.700 0.241 0.000 1.298 16 F N 0.806 120.834 119.950 0.129 0.000 2.543 16 F HA 0.133 4.660 4.527 0.000 0.000 0.375 16 F C 0.262 176.168 175.800 0.177 0.000 1.075 16 F CA 0.136 58.217 58.000 0.136 0.000 1.225 16 F CB 0.066 39.126 39.000 0.099 0.000 1.099 16 F HN 0.067 nan 8.300 nan 0.000 0.561 17 D N 3.998 123.919 120.400 -0.799 0.000 2.381 17 D HA 0.113 4.753 4.640 0.000 0.000 0.235 17 D C 0.748 176.455 176.300 -0.989 0.000 1.068 17 D CA -0.175 53.504 54.000 -0.536 0.000 0.832 17 D CB 1.724 42.554 40.800 0.050 0.000 1.101 17 D HN 0.594 nan 8.370 nan 0.000 0.515 18 S N 3.478 118.768 115.700 -0.684 0.000 2.537 18 S HA -0.108 4.362 4.470 0.000 0.000 0.240 18 S C 1.329 175.793 174.600 -0.228 0.000 0.981 18 S CA 0.482 58.506 58.200 -0.295 0.000 0.948 18 S CB -0.073 63.162 63.200 0.060 0.000 0.759 18 S HN 0.492 nan 8.310 nan 0.000 0.531 19 R N -0.071 120.186 120.500 -0.405 0.000 2.310 19 R HA 0.278 4.618 4.340 0.000 0.000 0.202 19 R C -0.666 175.089 176.300 -0.909 0.000 0.933 19 R CA 0.352 56.057 56.100 -0.659 0.000 1.054 19 R CB -0.030 29.709 30.300 -0.935 0.000 0.985 19 R HN 0.520 nan 8.270 nan 0.000 0.489 20 F N 0.361 120.271 119.950 -0.066 0.000 2.872 20 F HA 0.267 4.794 4.527 -0.000 0.000 0.363 20 F C -1.986 173.831 175.800 0.029 0.000 1.357 20 F CA -1.574 56.426 58.000 -0.000 0.000 1.174 20 F CB 1.851 40.859 39.000 0.014 0.000 1.860 20 F HN -0.168 nan 8.300 nan 0.000 0.615 21 P HA 0.084 nan 4.420 nan 0.000 0.261 21 P C -0.453 177.016 177.300 0.282 0.000 1.268 21 P CA 0.420 63.753 63.100 0.388 0.000 0.833 21 P CB 0.458 32.396 31.700 0.398 0.000 1.231 22 N N 0.116 118.948 118.700 0.220 0.000 2.485 22 N HA 0.153 4.893 4.740 0.000 0.000 0.280 22 N C 1.272 176.869 175.510 0.144 0.000 1.205 22 N CA -0.583 52.564 53.050 0.161 0.000 0.959 22 N CB 0.826 39.393 38.487 0.134 0.000 1.206 22 N HN -0.043 nan 8.380 nan 0.000 0.545 23 Q N -0.175 119.689 119.800 0.107 0.000 2.234 23 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 23 Q C -0.001 176.050 176.000 0.085 0.000 0.980 23 Q CA 1.055 56.910 55.803 0.086 0.000 0.869 23 Q CB -0.115 28.661 28.738 0.064 0.000 0.912 23 Q HN 0.383 nan 8.270 nan 0.000 0.436 24 N N 0.768 119.526 118.700 0.097 0.000 2.430 24 N HA -0.025 4.715 4.740 0.000 0.000 0.265 24 N C 0.006 175.581 175.510 0.107 0.000 1.100 24 N CA 0.280 53.388 53.050 0.096 0.000 0.961 24 N CB 0.948 39.493 38.487 0.096 0.000 1.075 24 N HN 0.014 nan 8.380 nan 0.000 0.478 25 Q N 1.967 121.815 119.800 0.079 0.000 2.217 25 Q HA 0.110 4.450 4.340 0.000 0.000 0.217 25 Q C 0.947 176.965 176.000 0.030 0.000 0.844 25 Q CA 0.098 55.918 55.803 0.028 0.000 0.957 25 Q CB 0.175 28.919 28.738 0.010 0.000 1.127 25 Q HN 0.632 nan 8.270 nan 0.000 0.503 26 T N 1.089 115.725 114.554 0.137 0.000 2.685 26 T HA -0.230 4.120 4.350 0.000 0.000 0.268 26 T C 1.857 176.698 174.700 0.235 0.000 1.034 26 T CA 1.890 64.163 62.100 0.287 0.000 1.149 26 T CB 0.024 69.052 68.868 0.266 0.000 0.860 26 T HN 0.247 nan 8.240 nan 0.000 0.449 27 R N 0.968 121.524 120.500 0.093 0.000 2.090 27 R HA -0.013 4.327 4.340 0.000 0.000 0.228 27 R C 2.464 178.619 176.300 -0.242 0.000 1.110 27 R CA 1.051 57.214 56.100 0.104 0.000 0.973 27 R CB -0.276 30.175 30.300 0.252 0.000 0.869 27 R HN 0.212 nan 8.270 nan 0.000 0.440 28 N N 0.632 118.804 118.700 -0.880 0.000 2.018 28 N HA -0.242 4.498 4.740 0.000 0.000 0.196 28 N C 1.882 177.199 175.510 -0.323 0.000 1.043 28 N CA 1.803 54.076 53.050 -1.294 0.000 0.856 28 N CB -0.861 37.104 38.487 -0.870 0.000 1.042 28 N HN 0.412 nan 8.380 nan 0.000 0.423 29 c N 1.165 119.747 118.600 -0.029 0.000 2.386 29 c HA -0.134 4.436 4.570 0.000 0.000 0.279 29 c C 2.658 176.969 174.090 0.368 0.000 1.208 29 c CA 1.502 57.968 56.329 0.230 0.000 1.747 29 c CB -1.971 40.734 42.510 0.325 0.000 2.046 29 c HN 0.697 nan 8.230 nan 0.000 0.453 30 W N 1.284 122.730 121.300 0.242 0.000 2.308 30 W HA -0.249 4.411 4.660 -0.000 0.000 0.301 30 W C 2.298 178.839 176.519 0.036 0.000 1.220 30 W CA 2.251 59.651 57.345 0.091 0.000 1.240 30 W CB -0.793 28.670 29.460 0.006 0.000 1.142 30 W HN 0.588 nan 8.180 nan 0.000 0.521 31 Q N 1.029 120.879 119.800 0.085 0.000 1.993 31 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 31 Q C 2.036 178.002 176.000 -0.057 0.000 0.984 31 Q CA 2.332 58.132 55.803 -0.006 0.000 0.837 31 Q CB -1.065 27.817 28.738 0.240 0.000 0.902 31 Q HN 0.193 nan 8.270 nan 0.000 0.423 32 N N -0.720 118.010 118.700 0.051 0.000 2.149 32 N HA -0.199 4.541 4.740 0.000 0.000 0.188 32 N C 1.636 177.253 175.510 0.179 0.000 1.019 32 N CA 1.405 54.517 53.050 0.103 0.000 0.857 32 N CB -0.368 38.250 38.487 0.218 0.000 0.997 32 N HN 0.413 nan 8.380 nan 0.000 0.426 33 Y N 1.518 121.790 120.300 -0.046 0.000 2.293 33 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 33 Y C 2.218 177.982 175.900 -0.226 0.000 1.137 33 Y CA 1.040 58.952 58.100 -0.313 0.000 1.202 33 Y CB -0.175 38.072 38.460 -0.356 0.000 0.990 33 Y HN -0.038 nan 8.280 nan 0.000 0.537 34 L N -0.330 120.774 121.223 -0.198 0.000 2.044 34 L HA -0.169 4.171 4.340 0.000 0.000 0.205 34 L C 2.049 178.824 176.870 -0.158 0.000 1.075 34 L CA 1.327 55.990 54.840 -0.295 0.000 0.747 34 L CB -0.554 41.212 42.059 -0.487 0.000 0.903 34 L HN 0.131 nan 8.230 nan 0.000 0.435 35 D N -0.157 120.148 120.400 -0.158 0.000 2.116 35 D HA -0.258 4.382 4.640 0.000 0.000 0.193 35 D C 1.772 178.133 176.300 0.102 0.000 0.998 35 D CA 1.410 55.292 54.000 -0.197 0.000 0.836 35 D CB -0.261 40.113 40.800 -0.709 0.000 0.951 35 D HN 0.202 nan 8.370 nan 0.000 0.449 36 F N 0.982 121.005 119.950 0.121 0.000 2.014 36 F HA -0.196 4.331 4.527 -0.000 0.000 0.295 36 F C 2.363 178.149 175.800 -0.023 0.000 1.145 36 F CA 1.752 59.881 58.000 0.215 0.000 1.178 36 F CB -0.703 38.429 39.000 0.220 0.000 0.972 36 F HN -0.005 nan 8.300 nan 0.000 0.476 37 H N -0.208 118.783 119.070 -0.133 0.000 2.492 37 H HA -0.115 4.441 4.556 0.000 0.000 0.296 37 H C 2.244 177.399 175.328 -0.288 0.000 1.095 37 H CA 1.849 57.702 56.048 -0.325 0.000 1.281 37 H CB -0.175 29.345 29.762 -0.403 0.000 1.374 37 H HN 0.286 nan 8.280 nan 0.000 0.545 38 R N -1.009 119.429 120.500 -0.103 0.000 2.057 38 R HA -0.050 4.290 4.340 0.000 0.000 0.224 38 R C 2.600 178.839 176.300 -0.103 0.000 1.136 38 R CA 1.134 57.184 56.100 -0.084 0.000 0.968 38 R CB -0.699 29.568 30.300 -0.055 0.000 0.863 38 R HN 0.367 nan 8.270 nan 0.000 0.433 39 c N 1.377 119.927 118.600 -0.084 0.000 2.413 39 c HA -0.113 4.457 4.570 0.000 0.000 0.277 39 c C 2.502 176.461 174.090 -0.220 0.000 1.265 39 c CA 1.119 57.399 56.329 -0.081 0.000 1.752 39 c CB -0.701 41.834 42.510 0.043 0.000 1.998 39 c HN 0.518 nan 8.230 nan 0.000 0.489 40 E N 0.205 120.148 120.200 -0.428 0.000 2.106 40 E HA -0.238 4.112 4.350 0.000 0.000 0.192 40 E C 2.262 178.701 176.600 -0.268 0.000 0.984 40 E CA 1.089 57.199 56.400 -0.483 0.000 0.806 40 E CB -0.272 28.919 29.700 -0.847 0.000 0.750 40 E HN 0.687 nan 8.360 nan 0.000 0.458 41 K N -0.175 120.101 120.400 -0.207 0.000 2.211 41 K HA -0.081 4.239 4.320 0.000 0.000 0.203 41 K C 1.884 178.429 176.600 -0.091 0.000 1.050 41 K CA 0.883 57.097 56.287 -0.122 0.000 0.945 41 K CB -0.016 32.431 32.500 -0.089 0.000 0.732 41 K HN 0.119 nan 8.250 nan 0.000 0.451 42 A N 0.701 123.466 122.820 -0.092 0.000 1.898 42 A HA -0.093 4.227 4.320 0.000 0.000 0.214 42 A C 1.983 179.529 177.584 -0.064 0.000 1.183 42 A CA 0.948 52.947 52.037 -0.064 0.000 0.622 42 A CB -0.219 18.751 19.000 -0.050 0.000 0.824 42 A HN 0.195 nan 8.150 nan 0.000 0.444 43 M N -0.342 119.207 119.600 -0.085 0.000 2.156 43 M HA -0.049 4.431 4.480 0.000 0.000 0.264 43 M C 2.021 178.279 176.300 -0.069 0.000 1.067 43 M CA 1.757 57.011 55.300 -0.077 0.000 1.131 43 M CB -2.069 30.473 32.600 -0.096 0.000 1.368 43 M HN 0.331 nan 8.290 nan 0.000 0.416 44 T N 0.968 115.474 114.554 -0.080 0.000 2.995 44 T HA 0.077 4.427 4.350 0.000 0.000 0.269 44 T C 1.869 176.542 174.700 -0.046 0.000 1.091 44 T CA 1.171 63.233 62.100 -0.063 0.000 1.128 44 T CB -0.095 68.732 68.868 -0.069 0.000 0.891 44 T HN 0.432 nan 8.240 nan 0.000 0.492 45 A N 1.797 124.589 122.820 -0.047 0.000 1.831 45 A HA 0.050 4.370 4.320 0.000 0.000 0.213 45 A C 1.964 179.531 177.584 -0.029 0.000 1.223 45 A CA 0.767 52.783 52.037 -0.035 0.000 0.604 45 A CB -0.143 18.836 19.000 -0.034 0.000 0.878 45 A HN 0.137 nan 8.150 nan 0.000 0.450 46 K N 0.230 120.612 120.400 -0.030 0.000 2.591 46 K HA 0.144 4.464 4.320 0.000 0.000 0.197 46 K C 0.529 177.115 176.600 -0.024 0.000 1.026 46 K CA 0.613 56.885 56.287 -0.025 0.000 1.127 46 K CB -0.998 31.488 32.500 -0.024 0.000 0.871 46 K HN 0.837 nan 8.250 nan 0.000 0.507 47 G N 0.807 109.591 108.800 -0.027 0.000 2.460 47 G HA2 -0.138 3.822 3.960 0.000 0.000 0.259 47 G HA3 -0.138 3.822 3.960 0.000 0.000 0.259 47 G C 0.153 175.037 174.900 -0.026 0.000 0.959 47 G CA 0.124 45.209 45.100 -0.024 0.000 1.330 47 G HN 0.554 nan 8.290 nan 0.000 0.451 48 G N 0.060 108.841 108.800 -0.032 0.000 2.606 48 G HA2 0.646 4.606 3.960 0.000 0.000 0.300 48 G HA3 0.646 4.606 3.960 0.000 0.000 0.300 48 G C -1.697 173.180 174.900 -0.038 0.000 1.360 48 G CA 0.017 45.097 45.100 -0.033 0.000 0.783 48 G HN 0.554 nan 8.290 nan 0.000 0.484 49 D N -0.601 119.776 120.400 -0.039 0.000 2.256 49 D HA 0.422 5.062 4.640 0.000 0.000 0.240 49 D C 1.432 177.700 176.300 -0.053 0.000 1.062 49 D CA -0.489 53.487 54.000 -0.040 0.000 0.832 49 D CB 1.949 42.731 40.800 -0.030 0.000 1.135 49 D HN 0.094 nan 8.370 nan 0.000 0.484 50 V N 2.905 122.783 119.914 -0.061 0.000 3.186 50 V HA -0.188 3.932 4.120 0.000 0.000 0.270 50 V C 2.226 178.291 176.094 -0.049 0.000 1.149 50 V CA 1.695 63.946 62.300 -0.083 0.000 1.160 50 V CB -1.112 30.662 31.823 -0.081 0.000 0.758 50 V HN 0.698 nan 8.190 nan 0.000 0.516 51 S N 1.013 116.694 115.700 -0.032 0.000 2.469 51 S HA -0.145 4.325 4.470 0.000 0.000 0.238 51 S C 1.886 176.472 174.600 -0.025 0.000 0.998 51 S CA 1.431 59.621 58.200 -0.017 0.000 0.957 51 S CB -0.576 62.614 63.200 -0.017 0.000 0.764 51 S HN 0.663 nan 8.310 nan 0.000 0.514 52 V N -1.004 118.882 119.914 -0.047 0.000 2.591 52 V HA 0.055 4.175 4.120 0.000 0.000 0.249 52 V C 2.150 178.182 176.094 -0.103 0.000 1.053 52 V CA 0.842 63.103 62.300 -0.065 0.000 1.068 52 V CB -1.636 30.148 31.823 -0.065 0.000 0.689 52 V HN 0.627 nan 8.190 nan 0.000 0.462 53 c N 0.763 119.307 118.600 -0.095 0.000 2.573 53 c HA 0.180 4.750 4.570 0.000 0.000 0.273 53 c C 2.388 176.529 174.090 0.085 0.000 1.346 53 c CA 0.550 56.821 56.329 -0.096 0.000 1.702 53 c CB -1.286 41.094 42.510 -0.216 0.000 1.751 53 c HN 0.679 nan 8.230 nan 0.000 0.583 54 E N 1.152 121.375 120.200 0.040 0.000 2.058 54 E HA -0.191 4.159 4.350 0.000 0.000 0.194 54 E C 1.938 178.532 176.600 -0.009 0.000 0.997 54 E CA 1.338 57.764 56.400 0.043 0.000 0.801 54 E CB -0.396 29.308 29.700 0.007 0.000 0.746 54 E HN 0.751 nan 8.360 nan 0.000 0.450 55 W N 0.545 121.712 121.300 -0.222 0.000 2.290 55 W HA -0.351 4.309 4.660 -0.000 0.000 0.328 55 W C 1.792 178.274 176.519 -0.061 0.000 1.272 55 W CA 2.241 59.466 57.345 -0.199 0.000 1.262 55 W CB -0.913 28.407 29.460 -0.235 0.000 1.151 55 W HN 0.247 nan 8.180 nan 0.000 0.473 56 Y N -0.143 120.269 120.300 0.187 0.000 2.207 56 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 56 Y C 2.862 178.729 175.900 -0.057 0.000 1.156 56 Y CA 1.452 59.629 58.100 0.127 0.000 1.182 56 Y CB -0.987 37.689 38.460 0.360 0.000 0.979 56 Y HN -0.032 nan 8.280 nan 0.000 0.521 57 R N 0.601 121.056 120.500 -0.075 0.000 2.091 57 R HA -0.166 4.174 4.340 0.000 0.000 0.238 57 R C 2.344 178.169 176.300 -0.792 0.000 1.136 57 R CA 1.207 56.863 56.100 -0.739 0.000 0.959 57 R CB -0.009 29.765 30.300 -0.877 0.000 0.856 57 R HN 0.153 nan 8.270 nan 0.000 0.437 58 R N 0.047 120.147 120.500 -0.667 0.000 2.066 58 R HA -0.073 4.267 4.340 0.000 0.000 0.232 58 R C 2.291 178.194 176.300 -0.661 0.000 1.131 58 R CA 1.181 56.770 56.100 -0.852 0.000 0.955 58 R CB -0.940 28.497 30.300 -1.439 0.000 0.851 58 R HN 0.170 nan 8.270 nan 0.000 0.432 59 V N 1.330 120.910 119.914 -0.556 0.000 2.237 59 V HA -0.288 3.832 4.120 0.000 0.000 0.245 59 V C 2.331 178.394 176.094 -0.053 0.000 1.046 59 V CA 2.128 64.300 62.300 -0.213 0.000 1.007 59 V CB -1.021 30.675 31.823 -0.211 0.000 0.638 59 V HN 0.332 nan 8.190 nan 0.000 0.445 60 Y N 1.180 121.459 120.300 -0.035 0.000 2.207 60 Y HA -0.145 4.405 4.550 0.000 0.000 0.287 60 Y C 2.276 178.201 175.900 0.041 0.000 1.156 60 Y CA 1.337 59.477 58.100 0.066 0.000 1.182 60 Y CB -0.800 37.763 38.460 0.172 0.000 0.979 60 Y HN 0.032 nan 8.280 nan 0.000 0.521 61 K N 0.383 120.430 120.400 -0.589 0.000 2.097 61 K HA -0.110 4.210 4.320 0.000 0.000 0.205 61 K C 2.385 178.906 176.600 -0.132 0.000 1.050 61 K CA 1.192 57.238 56.287 -0.403 0.000 0.938 61 K CB -0.386 31.775 32.500 -0.566 0.000 0.718 61 K HN 0.414 nan 8.250 nan 0.000 0.442 62 S N 1.185 116.829 115.700 -0.094 0.000 2.356 62 S HA -0.057 4.413 4.470 0.000 0.000 0.223 62 S C 1.965 176.557 174.600 -0.014 0.000 1.032 62 S CA 1.088 59.283 58.200 -0.009 0.000 1.005 62 S CB -0.028 63.217 63.200 0.076 0.000 0.867 62 S HN 0.198 nan 8.310 nan 0.000 0.449 63 L N 0.079 121.310 121.223 0.012 0.000 2.253 63 L HA 0.161 4.501 4.340 0.000 0.000 0.205 63 L C 0.667 177.508 176.870 -0.048 0.000 1.078 63 L CA -0.072 54.765 54.840 -0.006 0.000 0.805 63 L CB -0.439 41.635 42.059 0.026 0.000 0.963 63 L HN 0.229 nan 8.230 nan 0.000 0.459 64 c N 1.668 120.298 118.600 0.050 0.000 2.585 64 c HA 0.294 4.864 4.570 0.000 0.000 0.406 64 c C -1.851 172.128 174.090 -0.185 0.000 1.312 64 c CA -1.329 54.985 56.329 -0.025 0.000 1.924 64 c CB -0.327 42.337 42.510 0.257 0.000 2.578 64 c HN 0.073 nan 8.230 nan 0.000 0.580 65 P HA 0.111 nan 4.420 nan 0.000 0.264 65 P C 0.916 178.069 177.300 -0.243 0.000 1.193 65 P CA 0.273 63.083 63.100 -0.483 0.000 0.763 65 P CB 0.340 31.460 31.700 -0.967 0.000 0.810 66 I N 1.925 122.416 120.570 -0.132 0.000 2.143 66 I HA -0.381 3.789 4.170 0.000 0.000 0.245 66 I C 2.143 178.241 176.117 -0.032 0.000 1.068 66 I CA 2.421 63.693 61.300 -0.046 0.000 1.326 66 I CB -0.596 37.383 38.000 -0.036 0.000 1.028 66 I HN 0.422 nan 8.210 nan 0.000 0.412 67 S N -0.620 115.054 115.700 -0.044 0.000 2.423 67 S HA -0.162 4.308 4.470 0.000 0.000 0.231 67 S C 1.622 176.220 174.600 -0.004 0.000 1.014 67 S CA 0.398 58.597 58.200 -0.002 0.000 0.965 67 S CB -0.599 62.615 63.200 0.024 0.000 0.785 67 S HN 0.443 nan 8.310 nan 0.000 0.495 68 W N 2.157 123.213 121.300 -0.407 0.000 2.381 68 W HA 0.050 4.710 4.660 0.000 0.000 0.321 68 W C 2.624 178.585 176.519 -0.931 0.000 1.196 68 W CA 0.019 56.856 57.345 -0.846 0.000 1.304 68 W CB -1.372 27.466 29.460 -1.037 0.000 1.166 68 W HN 0.126 nan 8.180 nan 0.000 0.473 69 V N 0.421 120.165 119.914 -0.284 0.000 2.250 69 V HA -0.389 3.731 4.120 0.000 0.000 0.250 69 V C 2.489 178.635 176.094 0.085 0.000 1.060 69 V CA 2.564 64.861 62.300 -0.005 0.000 1.030 69 V CB -1.861 30.095 31.823 0.222 0.000 0.643 69 V HN 0.310 nan 8.190 nan 0.000 0.445 70 S N -0.248 115.482 115.700 0.049 0.000 2.365 70 S HA -0.285 4.185 4.470 0.000 0.000 0.225 70 S C 2.012 176.650 174.600 0.064 0.000 1.039 70 S CA 2.657 60.898 58.200 0.068 0.000 1.033 70 S CB -0.604 62.618 63.200 0.037 0.000 0.887 70 S HN 0.716 nan 8.310 nan 0.000 0.447 71 T N 0.730 115.278 114.554 -0.010 0.000 2.737 71 T HA -0.054 4.296 4.350 0.000 0.000 0.265 71 T C 1.397 176.199 174.700 0.171 0.000 1.038 71 T CA 1.212 63.322 62.100 0.017 0.000 1.144 71 T CB -0.449 68.368 68.868 -0.084 0.000 0.866 71 T HN 0.534 nan 8.240 nan 0.000 0.434 72 W N 2.164 123.510 121.300 0.077 0.000 2.374 72 W HA -0.020 4.640 4.660 -0.000 0.000 0.288 72 W C 1.894 178.491 176.519 0.129 0.000 1.218 72 W CA 0.241 57.680 57.345 0.155 0.000 1.245 72 W CB -1.059 28.357 29.460 -0.073 0.000 1.126 72 W HN 0.330 nan 8.180 nan 0.000 0.545 73 D N 0.049 120.648 120.400 0.331 0.000 2.084 73 D HA -0.152 4.488 4.640 0.000 0.000 0.196 73 D C 1.523 177.916 176.300 0.154 0.000 0.985 73 D CA 1.512 55.638 54.000 0.210 0.000 0.826 73 D CB -0.676 40.256 40.800 0.219 0.000 0.978 73 D HN 0.045 nan 8.370 nan 0.000 0.456 74 D N 0.365 120.856 120.400 0.153 0.000 2.271 74 D HA -0.127 4.513 4.640 0.000 0.000 0.207 74 D C 2.015 178.394 176.300 0.131 0.000 0.983 74 D CA 0.659 54.731 54.000 0.119 0.000 0.878 74 D CB -0.008 40.851 40.800 0.098 0.000 0.920 74 D HN 0.277 nan 8.370 nan 0.000 0.479 75 R N -0.012 120.603 120.500 0.192 0.000 2.112 75 R HA 0.169 4.509 4.340 0.000 0.000 0.216 75 R C 2.279 178.703 176.300 0.208 0.000 1.080 75 R CA 0.175 56.410 56.100 0.225 0.000 0.996 75 R CB 0.107 30.606 30.300 0.333 0.000 0.902 75 R HN 0.098 nan 8.270 nan 0.000 0.449 76 R N 0.589 121.171 120.500 0.136 0.000 2.152 76 R HA -0.023 4.317 4.340 0.000 0.000 0.232 76 R C 2.132 178.457 176.300 0.042 0.000 1.117 76 R CA 1.221 57.329 56.100 0.013 0.000 0.981 76 R CB -0.177 29.975 30.300 -0.247 0.000 0.870 76 R HN 0.165 nan 8.270 nan 0.000 0.451 77 A N 1.141 123.997 122.820 0.060 0.000 1.855 77 A HA -0.150 4.170 4.320 0.000 0.000 0.213 77 A C 1.956 179.576 177.584 0.061 0.000 1.195 77 A CA 0.932 53.003 52.037 0.057 0.000 0.610 77 A CB -0.363 18.674 19.000 0.062 0.000 0.837 77 A HN 0.297 nan 8.150 nan 0.000 0.444 78 E N -0.788 119.457 120.200 0.074 0.000 2.401 78 E HA -0.007 4.343 4.350 0.000 0.000 0.199 78 E C 1.108 177.748 176.600 0.068 0.000 1.023 78 E CA 0.678 57.119 56.400 0.067 0.000 0.859 78 E CB -0.316 29.428 29.700 0.073 0.000 0.780 78 E HN 0.792 nan 8.360 nan 0.000 0.523 79 G N 0.638 109.487 108.800 0.081 0.000 2.136 79 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 79 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 79 G C 0.640 175.599 174.900 0.098 0.000 0.989 79 G CA 0.746 45.894 45.100 0.081 0.000 0.682 79 G HN 0.419 nan 8.290 nan 0.000 0.522 80 T N -2.377 112.252 114.554 0.125 0.000 3.293 80 T HA 0.560 4.910 4.350 0.000 0.000 0.276 80 T C 0.182 174.988 174.700 0.178 0.000 1.003 80 T CA -0.466 61.705 62.100 0.119 0.000 0.916 80 T CB -0.011 68.910 68.868 0.088 0.000 1.134 80 T HN 0.707 nan 8.240 nan 0.000 0.530 81 F N 4.418 124.392 119.950 0.040 0.000 2.424 81 F HA 0.412 4.939 4.527 -0.000 0.000 0.356 81 F C -0.866 174.954 175.800 0.034 0.000 1.110 81 F CA -2.335 55.691 58.000 0.044 0.000 1.161 81 F CB 1.499 40.517 39.000 0.030 0.000 1.115 81 F HN -0.040 nan 8.300 nan 0.000 0.507 82 P HA -0.007 nan 4.420 nan 0.000 0.218 82 P C 0.617 177.734 177.300 -0.305 0.000 1.149 82 P CA 0.662 63.573 63.100 -0.315 0.000 0.817 82 P CB -0.116 31.380 31.700 -0.340 0.000 0.785 83 G N 0.671 109.084 108.800 -0.646 0.000 2.569 83 G HA2 0.170 4.130 3.960 0.000 0.000 0.249 83 G HA3 0.170 4.130 3.960 0.000 0.000 0.249 83 G C -0.628 174.326 174.900 0.089 0.000 1.216 83 G CA -0.456 44.532 45.100 -0.188 0.000 0.845 83 G HN 0.169 nan 8.290 nan 0.000 0.568 84 K N 0.866 121.320 120.400 0.090 0.000 2.264 84 K HA 0.485 4.805 4.320 0.000 0.000 0.277 84 K C -0.154 176.491 176.600 0.074 0.000 1.067 84 K CA -0.336 56.001 56.287 0.083 0.000 0.900 84 K CB 0.267 32.793 32.500 0.043 0.000 1.124 84 K HN 0.381 nan 8.250 nan 0.000 0.469 85 I N 0.000 120.619 120.570 0.081 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.310 61.300 0.017 0.000 1.566 85 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494