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 2gta_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDKTXKDIQA EVDRYIGQFK EGYFSPLAXX ARLTEELGEL AREVNHRYGE DATA SEQUENCE KPKKATEDDK SXEEEIGDVL FVLVCLANSL DISLEEAHDR VXHKFNT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 D N 1.747 122.147 120.400 0.001 0.000 2.487 3 D HA 0.383 5.023 4.640 0.000 0.000 0.262 3 D C -0.370 175.930 176.300 -0.001 0.000 1.130 3 D CA -0.579 53.421 54.000 -0.000 0.000 1.038 3 D CB 0.566 41.365 40.800 -0.001 0.000 1.142 3 D HN 0.389 nan 8.370 nan 0.000 0.575 4 K N 0.404 120.803 120.400 -0.002 0.000 2.322 4 K HA 0.221 4.541 4.320 0.000 0.000 0.283 4 K C 0.511 177.107 176.600 -0.006 0.000 1.042 4 K CA -0.173 56.113 56.287 -0.002 0.000 0.958 4 K CB 0.821 33.320 32.500 -0.001 0.000 0.984 4 K HN 0.455 nan 8.250 nan 0.000 0.473 8 D N 0.834 121.234 120.400 0.000 0.000 2.144 8 D HA 0.061 4.701 4.640 0.000 0.000 0.200 8 D C 1.833 178.139 176.300 0.010 0.000 0.978 8 D CA 1.380 55.384 54.000 0.006 0.000 0.833 8 D CB 0.184 40.987 40.800 0.006 0.000 0.961 8 D HN 0.552 nan 8.370 nan 0.000 0.470 9 I N 1.075 121.647 120.570 0.004 0.000 2.226 9 I HA -0.271 3.900 4.170 0.000 0.000 0.245 9 I C 2.554 178.674 176.117 0.005 0.000 1.100 9 I CA 1.013 62.318 61.300 0.008 0.000 1.374 9 I CB -0.145 37.854 38.000 -0.000 0.000 1.057 9 I HN -0.017 nan 8.210 nan 0.000 0.413 10 Q N 0.445 120.240 119.800 -0.008 0.000 2.084 10 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 10 Q C 2.477 178.484 176.000 0.012 0.000 0.978 10 Q CA 1.740 57.534 55.803 -0.016 0.000 0.844 10 Q CB -0.255 28.467 28.738 -0.026 0.000 0.898 10 Q HN 0.576 nan 8.270 nan 0.000 0.426 11 A N 1.283 124.114 122.820 0.018 0.000 1.902 11 A HA -0.257 4.063 4.320 0.000 0.000 0.217 11 A C 1.922 179.533 177.584 0.045 0.000 1.181 11 A CA 1.646 53.701 52.037 0.030 0.000 0.623 11 A CB -0.575 18.438 19.000 0.022 0.000 0.818 11 A HN 0.433 nan 8.150 nan 0.000 0.443 12 E N -0.256 119.971 120.200 0.045 0.000 2.058 12 E HA -0.165 4.185 4.350 0.000 0.000 0.194 12 E C 1.903 178.567 176.600 0.106 0.000 0.997 12 E CA 1.634 58.072 56.400 0.064 0.000 0.801 12 E CB -0.164 29.566 29.700 0.050 0.000 0.746 12 E HN 0.329 nan 8.360 nan 0.000 0.450 13 V N 1.115 121.089 119.914 0.101 0.000 2.295 13 V HA -0.266 3.854 4.120 0.000 0.000 0.246 13 V C 2.125 178.315 176.094 0.160 0.000 1.049 13 V CA 2.262 64.653 62.300 0.152 0.000 1.024 13 V CB -0.652 31.176 31.823 0.009 0.000 0.648 13 V HN 0.383 nan 8.190 nan 0.000 0.447 14 D N -0.251 120.216 120.400 0.112 0.000 2.149 14 D HA -0.192 4.448 4.640 0.000 0.000 0.198 14 D C 2.370 178.670 176.300 0.001 0.000 0.990 14 D CA 1.363 55.414 54.000 0.084 0.000 0.839 14 D CB -0.094 40.770 40.800 0.107 0.000 0.948 14 D HN 0.308 nan 8.370 nan 0.000 0.460 15 R N -1.270 119.255 120.500 0.042 0.000 2.148 15 R HA -0.127 4.213 4.340 0.000 0.000 0.227 15 R C 2.025 178.338 176.300 0.020 0.000 1.103 15 R CA 0.935 57.049 56.100 0.025 0.000 0.983 15 R CB -0.350 29.980 30.300 0.049 0.000 0.874 15 R HN 0.383 nan 8.270 nan 0.000 0.451 16 Y N 1.390 121.657 120.300 -0.055 0.000 2.153 16 Y HA -0.146 4.404 4.550 0.000 0.000 0.289 16 Y C 2.002 177.750 175.900 -0.254 0.000 1.127 16 Y CA 1.262 59.309 58.100 -0.088 0.000 1.131 16 Y CB -0.094 38.346 38.460 -0.034 0.000 0.995 16 Y HN -0.161 nan 8.280 nan 0.000 0.505 17 I N 0.613 120.969 120.570 -0.356 0.000 2.361 17 I HA -0.183 3.987 4.170 0.000 0.000 0.251 17 I C 2.519 178.315 176.117 -0.535 0.000 1.133 17 I CA 1.534 62.444 61.300 -0.650 0.000 1.413 17 I CB -2.095 35.541 38.000 -0.607 0.000 1.073 17 I HN 0.447 nan 8.210 nan 0.000 0.424 18 G N 1.087 109.684 108.800 -0.338 0.000 2.625 18 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 18 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 18 G C 1.282 176.117 174.900 -0.108 0.000 1.132 18 G CA 0.304 45.278 45.100 -0.210 0.000 0.782 18 G HN 0.681 nan 8.290 nan 0.000 0.538 19 Q N -1.005 118.749 119.800 -0.077 0.000 2.280 19 Q HA 0.302 4.642 4.340 0.000 0.000 0.201 19 Q C -0.554 175.582 176.000 0.227 0.000 0.890 19 Q CA -0.348 55.487 55.803 0.053 0.000 0.947 19 Q CB 0.144 28.912 28.738 0.049 0.000 1.081 19 Q HN 0.210 nan 8.270 nan 0.000 0.502 20 F N 0.859 120.674 119.950 -0.226 0.000 2.469 20 F HA 0.445 4.972 4.527 -0.000 0.000 0.332 20 F C 1.234 176.941 175.800 -0.155 0.000 1.103 20 F CA -0.879 57.005 58.000 -0.194 0.000 0.979 20 F CB 1.667 40.525 39.000 -0.237 0.000 1.137 20 F HN -0.003 nan 8.300 nan 0.000 0.463 21 K N 2.235 122.648 120.400 0.022 0.000 2.097 21 K HA -0.118 4.202 4.320 0.000 0.000 0.205 21 K C 1.470 178.073 176.600 0.005 0.000 1.050 21 K CA 1.842 58.126 56.287 -0.005 0.000 0.938 21 K CB -0.919 31.566 32.500 -0.025 0.000 0.718 21 K HN 0.739 nan 8.250 nan 0.000 0.442 22 E N -0.180 120.038 120.200 0.030 0.000 2.085 22 E HA -0.026 4.324 4.350 0.000 0.000 0.194 22 E C 1.574 178.164 176.600 -0.016 0.000 0.994 22 E CA 1.019 57.439 56.400 0.033 0.000 0.801 22 E CB -1.064 28.680 29.700 0.073 0.000 0.743 22 E HN 0.841 nan 8.360 nan 0.000 0.453 23 G N 1.113 109.866 108.800 -0.079 0.000 2.525 23 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 23 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 23 G C -0.422 174.291 174.900 -0.312 0.000 1.238 23 G CA 0.145 45.105 45.100 -0.233 0.000 0.926 23 G HN 0.212 nan 8.290 nan 0.000 0.574 24 Y N -0.207 120.006 120.300 -0.147 0.000 2.289 24 Y HA 0.667 5.217 4.550 0.000 0.000 0.332 24 Y C 1.124 176.954 175.900 -0.118 0.000 1.324 24 Y CA -0.441 57.541 58.100 -0.197 0.000 1.478 24 Y CB 0.154 38.556 38.460 -0.096 0.000 1.378 24 Y HN 0.425 nan 8.280 nan 0.000 0.558 25 F N -0.648 119.433 119.950 0.219 0.000 2.375 25 F HA 0.376 4.903 4.527 0.000 0.000 0.317 25 F C 0.572 176.421 175.800 0.081 0.000 1.124 25 F CA -1.348 56.724 58.000 0.119 0.000 1.050 25 F CB 0.437 39.494 39.000 0.095 0.000 1.314 25 F HN 0.376 nan 8.300 nan 0.000 0.511 26 S N 0.446 116.313 115.700 0.280 0.000 2.617 26 S HA 0.317 4.787 4.470 0.000 0.000 0.269 26 S C -2.040 172.622 174.600 0.103 0.000 1.292 26 S CA -0.961 57.323 58.200 0.141 0.000 1.010 26 S CB 1.207 64.463 63.200 0.093 0.000 0.944 26 S HN 0.333 nan 8.310 nan 0.000 0.536 27 P HA -0.090 nan 4.420 nan 0.000 0.215 27 P C 1.381 178.693 177.300 0.020 0.000 1.157 27 P CA 1.132 64.249 63.100 0.028 0.000 0.874 27 P CB -0.038 31.668 31.700 0.011 0.000 0.790 28 L N -2.111 119.120 121.223 0.013 0.000 2.141 28 L HA -0.042 4.298 4.340 0.000 0.000 0.209 28 L C 1.495 178.350 176.870 -0.024 0.000 1.094 28 L CA 0.221 55.059 54.840 -0.003 0.000 0.763 28 L CB -0.818 41.239 42.059 -0.004 0.000 0.908 28 L HN -0.046 nan 8.230 nan 0.000 0.437 33 R N 0.790 121.268 120.500 -0.036 0.000 2.081 33 R HA 0.077 4.417 4.340 0.000 0.000 0.235 33 R C 1.871 178.204 176.300 0.055 0.000 1.131 33 R CA 2.221 58.325 56.100 0.008 0.000 0.960 33 R CB -0.734 29.591 30.300 0.043 0.000 0.856 33 R HN 0.567 nan 8.270 nan 0.000 0.436 34 L N -0.062 121.191 121.223 0.050 0.000 2.027 34 L HA -0.144 4.196 4.340 0.000 0.000 0.206 34 L C 2.044 178.937 176.870 0.039 0.000 1.074 34 L CA 2.053 56.925 54.840 0.052 0.000 0.745 34 L CB -0.619 41.462 42.059 0.037 0.000 0.898 34 L HN 0.498 nan 8.230 nan 0.000 0.433 35 T N -3.643 110.926 114.554 0.025 0.000 3.051 35 T HA -0.208 4.142 4.350 0.000 0.000 0.269 35 T C 1.541 176.255 174.700 0.023 0.000 1.127 35 T CA 1.249 63.361 62.100 0.020 0.000 1.107 35 T CB -0.137 68.738 68.868 0.011 0.000 0.898 35 T HN 0.436 nan 8.240 nan 0.000 0.517 36 E N 0.488 120.703 120.200 0.027 0.000 2.033 36 E HA -0.114 4.236 4.350 0.000 0.000 0.189 36 E C 2.090 178.714 176.600 0.039 0.000 0.979 36 E CA 0.761 57.178 56.400 0.028 0.000 0.802 36 E CB 0.051 29.767 29.700 0.028 0.000 0.763 36 E HN 0.430 nan 8.360 nan 0.000 0.449 37 E N 0.836 121.068 120.200 0.053 0.000 2.204 37 E HA -0.153 4.197 4.350 0.000 0.000 0.194 37 E C 2.092 178.722 176.600 0.050 0.000 0.989 37 E CA 0.291 56.726 56.400 0.058 0.000 0.824 37 E CB -0.197 29.552 29.700 0.081 0.000 0.756 37 E HN 0.237 nan 8.360 nan 0.000 0.477 38 L N 0.642 121.892 121.223 0.045 0.000 2.027 38 L HA -0.027 4.313 4.340 0.000 0.000 0.206 38 L C 2.198 179.089 176.870 0.035 0.000 1.074 38 L CA 2.196 57.060 54.840 0.039 0.000 0.745 38 L CB -0.942 41.137 42.059 0.033 0.000 0.898 38 L HN 0.137 nan 8.230 nan 0.000 0.433 39 G N -1.099 107.719 108.800 0.030 0.000 2.469 39 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 39 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 39 G C 1.407 176.325 174.900 0.030 0.000 1.136 39 G CA 0.958 46.073 45.100 0.026 0.000 0.759 39 G HN 0.565 nan 8.290 nan 0.000 0.562 40 E N -0.241 119.981 120.200 0.036 0.000 2.072 40 E HA -0.077 4.273 4.350 0.000 0.000 0.191 40 E C 2.418 179.046 176.600 0.046 0.000 0.985 40 E CA 0.714 57.138 56.400 0.040 0.000 0.801 40 E CB -0.215 29.509 29.700 0.040 0.000 0.750 40 E HN 0.370 nan 8.360 nan 0.000 0.452 41 L N 1.406 122.656 121.223 0.047 0.000 2.042 41 L HA -0.127 4.213 4.340 0.000 0.000 0.210 41 L C 2.233 179.137 176.870 0.055 0.000 1.076 41 L CA 2.052 56.924 54.840 0.053 0.000 0.749 41 L CB -0.720 41.370 42.059 0.052 0.000 0.893 41 L HN 0.019 nan 8.230 nan 0.000 0.432 42 A N -0.324 122.522 122.820 0.044 0.000 1.902 42 A HA -0.232 4.088 4.320 0.000 0.000 0.217 42 A C 2.558 180.159 177.584 0.029 0.000 1.181 42 A CA 1.687 53.746 52.037 0.037 0.000 0.623 42 A CB -0.665 18.349 19.000 0.025 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 R N -0.309 120.207 120.500 0.028 0.000 2.073 43 R HA -0.219 4.121 4.340 0.000 0.000 0.234 43 R C 2.150 178.483 176.300 0.056 0.000 1.134 43 R CA 2.009 58.120 56.100 0.019 0.000 0.952 43 R CB -0.263 30.063 30.300 0.043 0.000 0.850 43 R HN 0.537 nan 8.270 nan 0.000 0.433 44 E N 0.288 120.539 120.200 0.085 0.000 2.031 44 E HA -0.165 4.185 4.350 0.000 0.000 0.193 44 E C 1.925 178.576 176.600 0.085 0.000 0.994 44 E CA 2.052 58.512 56.400 0.100 0.000 0.800 44 E CB -0.221 29.520 29.700 0.068 0.000 0.752 44 E HN 0.305 nan 8.360 nan 0.000 0.447 45 V N -0.457 119.513 119.914 0.094 0.000 2.626 45 V HA -0.187 3.934 4.120 0.000 0.000 0.252 45 V C 2.049 178.206 176.094 0.106 0.000 1.067 45 V CA 2.327 64.717 62.300 0.149 0.000 1.081 45 V CB -0.979 30.963 31.823 0.199 0.000 0.686 45 V HN 0.320 nan 8.190 nan 0.000 0.468 46 N N -1.054 117.671 118.700 0.042 0.000 2.309 46 N HA -0.185 4.555 4.740 0.000 0.000 0.182 46 N C 1.947 177.427 175.510 -0.051 0.000 1.018 46 N CA 0.919 53.959 53.050 -0.016 0.000 0.876 46 N CB -0.112 38.327 38.487 -0.080 0.000 0.972 46 N HN 0.618 nan 8.380 nan 0.000 0.434 47 H N 0.003 119.059 119.070 -0.024 0.000 2.355 47 H HA 0.025 4.581 4.556 0.000 0.000 0.303 47 H C 2.077 177.337 175.328 -0.113 0.000 1.061 47 H CA 1.038 57.054 56.048 -0.053 0.000 1.368 47 H CB 0.121 29.852 29.762 -0.053 0.000 1.412 47 H HN 0.111 nan 8.280 nan 0.000 0.523 48 R N 0.378 120.836 120.500 -0.069 0.000 2.062 48 R HA -0.112 4.228 4.340 0.000 0.000 0.229 48 R C 0.962 176.968 176.300 -0.491 0.000 1.128 48 R CA 1.664 57.533 56.100 -0.385 0.000 0.960 48 R CB -0.353 29.526 30.300 -0.701 0.000 0.855 48 R HN 0.261 nan 8.270 nan 0.000 0.432 49 Y N -1.533 118.791 120.300 0.040 0.000 2.500 49 Y HA 0.493 5.043 4.550 0.000 0.000 0.246 49 Y C 1.068 176.978 175.900 0.017 0.000 1.146 49 Y CA -0.178 57.937 58.100 0.025 0.000 1.230 49 Y CB 0.406 38.877 38.460 0.019 0.000 1.214 49 Y HN 0.156 nan 8.280 nan 0.000 0.526 50 G N 0.371 109.237 108.800 0.110 0.000 2.695 50 G HA2 0.233 4.193 3.960 0.000 0.000 0.213 50 G HA3 0.233 4.193 3.960 0.000 0.000 0.213 50 G C 0.424 175.340 174.900 0.027 0.000 1.406 50 G CA -0.392 44.744 45.100 0.061 0.000 1.049 50 G HN 0.256 nan 8.290 nan 0.000 0.573 51 E N -0.419 119.777 120.200 -0.006 0.000 2.501 51 E HA 0.116 4.466 4.350 0.000 0.000 0.201 51 E C 0.209 176.788 176.600 -0.035 0.000 1.016 51 E CA -0.085 56.309 56.400 -0.011 0.000 0.920 51 E CB 0.572 30.267 29.700 -0.009 0.000 1.023 51 E HN 0.238 nan 8.360 nan 0.000 0.474 52 K N 1.696 122.041 120.400 -0.091 0.000 2.102 52 K HA 0.252 4.572 4.320 0.000 0.000 0.244 52 K C -2.501 174.119 176.600 0.033 0.000 1.021 52 K CA -1.836 54.362 56.287 -0.148 0.000 0.913 52 K CB 0.048 32.197 32.500 -0.584 0.000 1.062 52 K HN -0.200 nan 8.250 nan 0.000 0.485 53 P HA -0.028 nan 4.420 nan 0.000 0.265 53 P C -0.752 176.675 177.300 0.212 0.000 1.193 53 P CA 0.323 63.516 63.100 0.155 0.000 0.765 53 P CB 0.265 32.041 31.700 0.125 0.000 0.823 54 K N 3.798 124.249 120.400 0.085 0.000 2.451 54 K HA 0.036 4.356 4.320 0.000 0.000 0.280 54 K C 0.606 177.182 176.600 -0.040 0.000 1.020 54 K CA -0.102 56.200 56.287 0.025 0.000 1.008 54 K CB -0.471 32.028 32.500 -0.002 0.000 0.917 54 K HN 0.328 nan 8.250 nan 0.000 0.478 55 K N 0.758 121.088 120.400 -0.116 0.000 2.397 55 K HA 0.163 4.483 4.320 0.000 0.000 0.265 55 K C 1.507 178.050 176.600 -0.096 0.000 0.982 55 K CA 0.615 56.802 56.287 -0.167 0.000 0.931 55 K CB 0.901 33.289 32.500 -0.188 0.000 0.943 55 K HN 0.749 nan 8.250 nan 0.000 0.501 56 A N 1.722 124.489 122.820 -0.088 0.000 1.911 56 A HA 0.034 4.354 4.320 0.000 0.000 0.212 56 A C 1.288 178.839 177.584 -0.054 0.000 1.189 56 A CA 1.478 53.481 52.037 -0.057 0.000 0.639 56 A CB -0.921 18.050 19.000 -0.048 0.000 0.839 56 A HN 0.860 nan 8.150 nan 0.000 0.449 57 T N 0.883 115.399 114.554 -0.064 0.000 2.905 57 T HA 0.427 4.777 4.350 0.000 0.000 0.299 57 T C 0.414 175.083 174.700 -0.051 0.000 1.024 57 T CA 0.609 62.676 62.100 -0.055 0.000 1.151 57 T CB -0.522 68.309 68.868 -0.062 0.000 0.987 57 T HN 0.926 nan 8.240 nan 0.000 0.535 58 E N 2.873 123.051 120.200 -0.038 0.000 2.428 58 E HA 0.248 4.599 4.350 0.000 0.000 0.257 58 E C 0.300 176.879 176.600 -0.035 0.000 1.197 58 E CA -0.050 56.331 56.400 -0.032 0.000 0.974 58 E CB 0.182 29.869 29.700 -0.023 0.000 0.976 58 E HN 0.899 nan 8.360 nan 0.000 0.463 59 D N 0.557 120.940 120.400 -0.030 0.000 2.533 59 D HA 0.010 4.650 4.640 0.000 0.000 0.236 59 D C -0.593 175.695 176.300 -0.020 0.000 1.137 59 D CA 0.891 54.874 54.000 -0.027 0.000 0.867 59 D CB 0.398 41.190 40.800 -0.014 0.000 1.170 59 D HN 0.544 nan 8.370 nan 0.000 0.474 60 D N 2.477 122.865 120.400 -0.020 0.000 2.855 60 D HA 0.286 4.926 4.640 0.000 0.000 0.231 60 D C 0.083 176.380 176.300 -0.005 0.000 1.225 60 D CA -0.516 53.475 54.000 -0.014 0.000 1.074 60 D CB 0.384 41.172 40.800 -0.020 0.000 1.235 60 D HN 0.118 nan 8.370 nan 0.000 0.635 61 K N -0.412 119.985 120.400 -0.005 0.000 2.537 61 K HA 0.392 4.712 4.320 0.000 0.000 0.206 61 K C -0.076 176.526 176.600 0.003 0.000 1.041 61 K CA -0.360 55.928 56.287 0.002 0.000 1.090 61 K CB 0.702 33.201 32.500 -0.001 0.000 0.833 61 K HN 0.227 nan 8.250 nan 0.000 0.493 65 E N 1.782 121.990 120.200 0.013 0.000 2.072 65 E HA -0.141 4.209 4.350 0.000 0.000 0.191 65 E C 1.507 178.117 176.600 0.015 0.000 0.985 65 E CA 0.994 57.396 56.400 0.004 0.000 0.801 65 E CB 0.069 29.766 29.700 -0.006 0.000 0.750 65 E HN 0.165 nan 8.360 nan 0.000 0.452 66 E N 0.555 120.770 120.200 0.025 0.000 2.265 66 E HA -0.123 4.227 4.350 0.000 0.000 0.196 66 E C 2.050 178.676 176.600 0.045 0.000 0.996 66 E CA 0.738 57.159 56.400 0.036 0.000 0.832 66 E CB -0.007 29.718 29.700 0.042 0.000 0.756 66 E HN 0.418 nan 8.360 nan 0.000 0.491 67 I N 0.180 120.777 120.570 0.044 0.000 2.703 67 I HA -0.018 4.152 4.170 0.000 0.000 0.259 67 I C 2.317 178.464 176.117 0.050 0.000 1.151 67 I CA 0.686 62.014 61.300 0.047 0.000 1.470 67 I CB -0.221 37.806 38.000 0.044 0.000 1.112 67 I HN 0.051 nan 8.210 nan 0.000 0.437 68 G N 0.297 109.123 108.800 0.043 0.000 2.471 68 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 68 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 68 G C 1.260 176.212 174.900 0.086 0.000 1.125 68 G CA 0.544 45.675 45.100 0.052 0.000 0.775 68 G HN 0.270 nan 8.290 nan 0.000 0.548 69 D N 0.222 120.666 120.400 0.073 0.000 2.137 69 D HA -0.059 4.581 4.640 0.000 0.000 0.202 69 D C 2.784 179.177 176.300 0.155 0.000 0.970 69 D CA 0.658 54.721 54.000 0.106 0.000 0.837 69 D CB 0.048 40.886 40.800 0.062 0.000 0.981 69 D HN 0.187 nan 8.370 nan 0.000 0.475 70 V N 2.323 122.299 119.914 0.104 0.000 2.343 70 V HA -0.186 3.934 4.120 0.000 0.000 0.247 70 V C 2.515 178.659 176.094 0.084 0.000 1.051 70 V CA 0.941 63.294 62.300 0.089 0.000 1.036 70 V CB -0.412 31.447 31.823 0.061 0.000 0.654 70 V HN 0.266 nan 8.190 nan 0.000 0.451 71 L N -0.584 120.688 121.223 0.083 0.000 2.046 71 L HA -0.187 4.153 4.340 0.000 0.000 0.208 71 L C 2.348 179.260 176.870 0.071 0.000 1.077 71 L CA 2.325 57.200 54.840 0.059 0.000 0.747 71 L CB -0.717 41.374 42.059 0.054 0.000 0.896 71 L HN 0.395 nan 8.230 nan 0.000 0.432 72 F N 0.547 120.495 119.950 -0.003 0.000 2.026 72 F HA -0.234 4.293 4.527 0.000 0.000 0.296 72 F C 2.406 178.216 175.800 0.016 0.000 1.133 72 F CA 2.419 60.417 58.000 -0.004 0.000 1.188 72 F CB -0.715 38.276 39.000 -0.015 0.000 0.968 72 F HN -0.111 nan 8.300 nan 0.000 0.476 73 V N 0.728 120.714 119.914 0.120 0.000 2.317 73 V HA -0.325 3.795 4.120 0.000 0.000 0.251 73 V C 2.385 178.432 176.094 -0.077 0.000 1.065 73 V CA 1.974 64.295 62.300 0.036 0.000 1.049 73 V CB -1.062 30.849 31.823 0.146 0.000 0.651 73 V HN 0.483 nan 8.190 nan 0.000 0.450 74 L N -0.365 120.827 121.223 -0.052 0.000 2.083 74 L HA -0.095 4.245 4.340 0.000 0.000 0.209 74 L C 2.326 179.120 176.870 -0.127 0.000 1.083 74 L CA 1.663 56.465 54.840 -0.065 0.000 0.752 74 L CB -0.351 41.690 42.059 -0.030 0.000 0.899 74 L HN 0.121 nan 8.230 nan 0.000 0.433 75 V N -1.553 118.253 119.914 -0.180 0.000 2.358 75 V HA -0.323 3.797 4.120 0.000 0.000 0.246 75 V C 2.579 178.497 176.094 -0.294 0.000 1.047 75 V CA 1.744 63.915 62.300 -0.215 0.000 1.035 75 V CB -0.517 31.173 31.823 -0.222 0.000 0.658 75 V HN 0.612 nan 8.190 nan 0.000 0.452 76 C N -0.370 118.687 119.300 -0.405 0.000 2.413 76 C HA -0.152 4.308 4.460 0.000 0.000 0.276 76 C C 2.659 177.403 174.990 -0.409 0.000 1.236 76 C CA 1.298 60.083 59.018 -0.388 0.000 1.735 76 C CB -1.046 26.503 27.740 -0.318 0.000 2.031 76 C HN 0.631 nan 8.230 nan 0.000 0.474 77 L N 1.478 122.554 121.223 -0.245 0.000 2.191 77 L HA 0.022 4.362 4.340 0.000 0.000 0.212 77 L C 2.348 179.088 176.870 -0.218 0.000 1.103 77 L CA 2.161 56.885 54.840 -0.193 0.000 0.769 77 L CB -0.743 41.260 42.059 -0.093 0.000 0.908 77 L HN 0.258 nan 8.230 nan 0.000 0.438 78 A N -0.524 122.169 122.820 -0.212 0.000 1.874 78 A HA -0.098 4.222 4.320 0.000 0.000 0.214 78 A C 2.059 179.517 177.584 -0.211 0.000 1.189 78 A CA 1.252 53.186 52.037 -0.171 0.000 0.615 78 A CB -0.612 18.312 19.000 -0.127 0.000 0.830 78 A HN 0.543 nan 8.150 nan 0.000 0.443 79 N N 1.027 119.556 118.700 -0.285 0.000 2.058 79 N HA -0.165 4.575 4.740 0.000 0.000 0.191 79 N C 2.051 177.333 175.510 -0.381 0.000 1.037 79 N CA 2.021 54.909 53.050 -0.270 0.000 0.848 79 N CB -0.702 37.666 38.487 -0.197 0.000 1.021 79 N HN 0.600 nan 8.380 nan 0.000 0.422 80 S N 0.489 115.723 115.700 -0.777 0.000 2.462 80 S HA -0.101 4.369 4.470 0.000 0.000 0.243 80 S C 1.434 175.897 174.600 -0.228 0.000 1.003 80 S CA 0.835 58.661 58.200 -0.623 0.000 0.970 80 S CB -0.396 62.414 63.200 -0.651 0.000 0.762 80 S HN 0.332 nan 8.310 nan 0.000 0.510 81 L N 0.759 121.869 121.223 -0.188 0.000 3.066 81 L HA 0.346 4.686 4.340 0.000 0.000 0.265 81 L C -0.251 176.574 176.870 -0.076 0.000 1.232 81 L CA -0.172 54.607 54.840 -0.100 0.000 1.031 81 L CB -0.219 41.788 42.059 -0.087 0.000 1.379 81 L HN 0.095 nan 8.230 nan 0.000 0.563 82 D N 1.500 121.853 120.400 -0.078 0.000 2.811 82 D HA -0.190 4.450 4.640 0.000 0.000 0.231 82 D C 0.137 176.408 176.300 -0.049 0.000 1.157 82 D CA 1.024 54.995 54.000 -0.048 0.000 0.716 82 D CB -0.584 40.200 40.800 -0.027 0.000 1.077 82 D HN 0.366 nan 8.370 nan 0.000 0.428 83 I N 0.569 121.100 120.570 -0.066 0.000 2.359 83 I HA 0.099 4.269 4.170 0.000 0.000 0.294 83 I C 0.798 176.884 176.117 -0.052 0.000 0.987 83 I CA -0.416 60.850 61.300 -0.056 0.000 1.225 83 I CB 1.854 39.818 38.000 -0.061 0.000 1.366 83 I HN -0.136 nan 8.210 nan 0.000 0.466 84 S N 6.194 121.871 115.700 -0.039 0.000 2.411 84 S HA 0.337 4.807 4.470 0.000 0.000 0.294 84 S C 1.074 175.659 174.600 -0.024 0.000 1.115 84 S CA -0.643 57.539 58.200 -0.030 0.000 1.071 84 S CB 0.444 63.631 63.200 -0.021 0.000 0.967 84 S HN 0.595 nan 8.310 nan 0.000 0.488 85 L N 4.020 125.227 121.223 -0.027 0.000 2.083 85 L HA -0.094 4.246 4.340 0.000 0.000 0.209 85 L C 2.689 179.567 176.870 0.014 0.000 1.083 85 L CA 1.733 56.563 54.840 -0.016 0.000 0.752 85 L CB -0.442 41.597 42.059 -0.032 0.000 0.899 85 L HN 0.775 nan 8.230 nan 0.000 0.433 86 E N 0.603 120.808 120.200 0.009 0.000 2.058 86 E HA -0.321 4.029 4.350 0.000 0.000 0.194 86 E C 2.095 178.734 176.600 0.066 0.000 0.997 86 E CA 1.815 58.237 56.400 0.038 0.000 0.801 86 E CB -0.036 29.674 29.700 0.018 0.000 0.746 86 E HN 0.506 nan 8.360 nan 0.000 0.450 87 E N -0.287 119.926 120.200 0.022 0.000 2.106 87 E HA -0.167 4.183 4.350 0.000 0.000 0.192 87 E C 1.912 178.505 176.600 -0.012 0.000 0.984 87 E CA 0.885 57.285 56.400 -0.001 0.000 0.806 87 E CB -0.149 29.539 29.700 -0.019 0.000 0.750 87 E HN 0.356 nan 8.360 nan 0.000 0.458 88 A N 0.369 123.187 122.820 -0.003 0.000 1.969 88 A HA -0.205 4.116 4.320 0.000 0.000 0.218 88 A C 1.926 179.506 177.584 -0.007 0.000 1.169 88 A CA 1.739 53.764 52.037 -0.019 0.000 0.635 88 A CB -0.820 18.171 19.000 -0.016 0.000 0.810 88 A HN 0.499 nan 8.150 nan 0.000 0.445 89 H N 0.555 119.588 119.070 -0.062 0.000 2.353 89 H HA -0.104 4.452 4.556 0.000 0.000 0.300 89 H C 1.323 176.609 175.328 -0.069 0.000 1.090 89 H CA 1.880 57.891 56.048 -0.062 0.000 1.327 89 H CB -0.139 29.600 29.762 -0.038 0.000 1.383 89 H HN 0.382 nan 8.280 nan 0.000 0.508 90 D N 0.381 120.686 120.400 -0.159 0.000 2.218 90 D HA -0.132 4.509 4.640 0.000 0.000 0.204 90 D C 2.180 178.367 176.300 -0.187 0.000 0.976 90 D CA 0.573 54.450 54.000 -0.204 0.000 0.853 90 D CB -0.006 40.747 40.800 -0.079 0.000 0.939 90 D HN 0.374 nan 8.370 nan 0.000 0.481 91 R N 0.949 121.346 120.500 -0.170 0.000 2.088 91 R HA -0.066 4.274 4.340 0.000 0.000 0.232 91 R C 1.650 177.813 176.300 -0.228 0.000 1.136 91 R CA 0.531 56.532 56.100 -0.166 0.000 0.926 91 R CB -1.279 28.935 30.300 -0.143 0.000 0.837 91 R HN 0.230 nan 8.270 nan 0.000 0.429 95 K N 1.061 121.499 120.400 0.064 0.000 2.280 95 K HA 0.008 4.328 4.320 0.000 0.000 0.202 95 K C 1.326 178.033 176.600 0.179 0.000 1.047 95 K CA 1.365 57.698 56.287 0.077 0.000 0.942 95 K CB -0.170 32.355 32.500 0.042 0.000 0.739 95 K HN 0.157 nan 8.250 nan 0.000 0.457 96 F N 2.854 122.786 119.950 -0.031 0.000 2.150 96 F HA -0.057 4.470 4.527 0.000 0.000 0.273 96 F C 1.339 177.102 175.800 -0.061 0.000 1.223 96 F CA -0.115 57.862 58.000 -0.038 0.000 1.090 96 F CB -0.316 38.666 39.000 -0.031 0.000 1.013 96 F HN 0.114 nan 8.300 nan 0.000 0.515 97 N N 1.283 120.092 118.700 0.181 0.000 3.167 97 N HA 0.095 4.835 4.740 0.000 0.000 0.318 97 N C 0.113 175.601 175.510 -0.036 0.000 1.268 97 N CA -0.003 53.075 53.050 0.047 0.000 1.197 97 N CB -0.421 38.090 38.487 0.040 0.000 1.464 97 N HN 0.301 nan 8.380 nan 0.000 0.555 98 T N 0.000 114.509 114.554 -0.075 0.000 3.816 98 T HA 0.000 4.350 4.350 0.000 0.000 0.228 98 T CA 0.000 61.984 62.100 -0.192 0.000 1.349 98 T CB 0.000 68.761 68.868 -0.178 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658