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 2raq_1_C DATA FIRST_RESID 3 DATA SEQUENCE AKGLIRIVLD ILKPHEPIIP EYAKYLSELR GVEGVNITLX EIDKETENIK DATA SEQUENCE VTIQGNDLDF DEITRAIESY GGSIHSVDEV VAGRTXVEEV TTP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.581 177.584 -0.005 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 4 K N 1.962 122.359 120.400 -0.005 0.000 2.469 4 K HA 0.884 5.203 4.320 -0.000 0.000 0.268 4 K C 0.580 177.176 176.600 -0.006 0.000 1.027 4 K CA -0.158 56.125 56.287 -0.005 0.000 0.893 4 K CB 1.539 34.036 32.500 -0.005 0.000 1.460 4 K HN 2.450 nan 8.250 nan 0.000 0.449 5 G N 0.561 109.356 108.800 -0.008 0.000 2.552 5 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 5 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 5 G C -0.575 174.317 174.900 -0.014 0.000 1.234 5 G CA -0.075 45.019 45.100 -0.010 0.000 0.944 5 G HN 0.580 nan 8.290 nan 0.000 0.568 6 L N 1.643 122.858 121.223 -0.013 0.000 2.534 6 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 6 L C 1.943 178.810 176.870 -0.005 0.000 1.178 6 L CA 0.741 55.572 54.840 -0.015 0.000 0.907 6 L CB 0.288 42.341 42.059 -0.010 0.000 1.164 6 L HN 0.640 nan 8.230 nan 0.000 0.482 7 I N 0.246 120.811 120.570 -0.008 0.000 4.139 7 I HA 0.269 4.439 4.170 -0.000 0.000 0.320 7 I C 0.644 176.760 176.117 -0.002 0.000 1.290 7 I CA -0.183 61.115 61.300 -0.005 0.000 1.253 7 I CB 0.488 38.484 38.000 -0.007 0.000 1.122 7 I HN 0.529 nan 8.210 nan 0.000 0.421 8 R N 1.750 122.249 120.500 -0.003 0.000 2.533 8 R HA 0.720 5.060 4.340 -0.000 0.000 0.288 8 R C -1.979 174.324 176.300 0.005 0.000 1.039 8 R CA -0.364 55.737 56.100 0.001 0.000 0.909 8 R CB 1.752 32.050 30.300 -0.003 0.000 1.195 8 R HN 0.269 nan 8.270 nan 0.000 0.438 9 I N 4.672 125.255 120.570 0.022 0.000 2.545 9 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 9 I C -0.911 175.232 176.117 0.042 0.000 1.040 9 I CA -1.169 60.155 61.300 0.041 0.000 1.068 9 I CB 2.448 40.508 38.000 0.100 0.000 1.251 9 I HN 0.321 nan 8.210 nan 0.000 0.424 10 V N 6.444 126.382 119.914 0.040 0.000 2.525 10 V HA 0.621 4.741 4.120 -0.000 0.000 0.299 10 V C -0.768 175.356 176.094 0.049 0.000 1.034 10 V CA -0.637 61.684 62.300 0.035 0.000 0.863 10 V CB 1.421 33.255 31.823 0.018 0.000 0.999 10 V HN 0.485 nan 8.190 nan 0.000 0.423 11 L N 2.097 123.350 121.223 0.049 0.000 2.434 11 L HA 0.771 5.111 4.340 -0.000 0.000 0.260 11 L C -0.586 176.303 176.870 0.032 0.000 0.983 11 L CA -0.768 54.108 54.840 0.059 0.000 0.820 11 L CB 1.874 43.990 42.059 0.094 0.000 1.361 11 L HN 0.726 nan 8.230 nan 0.000 0.410 12 D N 2.988 123.412 120.400 0.039 0.000 2.280 12 D HA 0.459 5.099 4.640 -0.000 0.000 0.236 12 D C -0.709 175.586 176.300 -0.008 0.000 1.082 12 D CA -0.282 53.728 54.000 0.017 0.000 0.834 12 D CB 1.750 42.571 40.800 0.034 0.000 1.100 12 D HN 0.565 nan 8.370 nan 0.000 0.486 13 I N -0.239 120.282 120.570 -0.083 0.000 2.648 13 I HA 0.516 4.686 4.170 -0.000 0.000 0.304 13 I C -0.653 175.304 176.117 -0.267 0.000 1.009 13 I CA -1.262 59.930 61.300 -0.181 0.000 1.114 13 I CB 1.299 39.219 38.000 -0.134 0.000 1.293 13 I HN 0.287 nan 8.210 nan 0.000 0.449 14 L N 3.654 124.623 121.223 -0.423 0.000 2.375 14 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 14 L C -0.401 176.335 176.870 -0.223 0.000 1.058 14 L CA -0.006 54.625 54.840 -0.348 0.000 0.803 14 L CB 1.151 42.918 42.059 -0.486 0.000 1.212 14 L HN 0.866 nan 8.230 nan 0.000 0.451 15 K N 3.752 124.040 120.400 -0.187 0.000 2.636 15 K HA 0.464 4.784 4.320 -0.000 0.000 0.286 15 K C -2.846 173.650 176.600 -0.173 0.000 1.100 15 K CA -0.953 55.239 56.287 -0.157 0.000 0.991 15 K CB 1.312 33.664 32.500 -0.247 0.000 1.323 15 K HN 0.195 nan 8.250 nan 0.000 0.478 16 P HA -0.102 nan 4.420 nan 0.000 0.266 16 P C 0.149 177.413 177.300 -0.060 0.000 1.180 16 P CA 0.130 63.200 63.100 -0.051 0.000 0.765 16 P CB 0.367 32.088 31.700 0.035 0.000 0.806 17 H N -0.090 118.991 119.070 0.018 0.000 2.423 17 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 17 H C 0.511 175.864 175.328 0.041 0.000 1.075 17 H CA 1.151 57.209 56.048 0.017 0.000 1.342 17 H CB 0.319 30.087 29.762 0.011 0.000 1.395 17 H HN 0.483 nan 8.280 nan 0.000 0.530 18 E N 1.285 121.585 120.200 0.166 0.000 2.242 18 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 18 E C -2.241 174.447 176.600 0.147 0.000 1.002 18 E CA -2.259 54.217 56.400 0.127 0.000 0.841 18 E CB 1.151 30.898 29.700 0.078 0.000 1.109 18 E HN 0.062 nan 8.360 nan 0.000 0.394 19 P HA 0.054 nan 4.420 nan 0.000 0.272 19 P C 0.019 177.465 177.300 0.243 0.000 1.230 19 P CA -0.127 63.086 63.100 0.189 0.000 0.788 19 P CB 0.540 32.353 31.700 0.188 0.000 0.949 20 I N 1.909 122.585 120.570 0.176 0.000 3.112 20 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 20 I C 2.048 178.288 176.117 0.206 0.000 1.227 20 I CA 0.191 61.580 61.300 0.149 0.000 1.369 20 I CB 0.632 38.694 38.000 0.102 0.000 1.376 20 I HN 0.416 nan 8.210 nan 0.000 0.608 21 I N 3.462 124.109 120.570 0.130 0.000 2.584 21 I HA 0.032 4.202 4.170 -0.000 0.000 0.255 21 I C -0.971 175.239 176.117 0.154 0.000 1.145 21 I CA 0.413 61.781 61.300 0.114 0.000 1.462 21 I CB -1.226 36.763 38.000 -0.018 0.000 1.102 21 I HN 0.418 nan 8.210 nan 0.000 0.433 22 P HA -0.141 nan 4.420 nan 0.000 0.224 22 P C 1.235 178.622 177.300 0.144 0.000 1.142 22 P CA 1.204 64.369 63.100 0.109 0.000 0.778 22 P CB -0.031 31.716 31.700 0.079 0.000 0.764 23 E N -1.364 118.956 120.200 0.200 0.000 2.008 23 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 23 E C 2.003 178.742 176.600 0.231 0.000 0.986 23 E CA 1.331 57.861 56.400 0.218 0.000 0.807 23 E CB -1.345 28.510 29.700 0.258 0.000 0.766 23 E HN 0.324 nan 8.360 nan 0.000 0.450 24 Y N 1.509 121.876 120.300 0.112 0.000 2.096 24 Y HA -0.327 4.222 4.550 -0.000 0.000 0.278 24 Y C 2.431 178.335 175.900 0.007 0.000 1.192 24 Y CA 1.702 59.810 58.100 0.013 0.000 1.143 24 Y CB -0.872 37.583 38.460 -0.008 0.000 0.963 24 Y HN 0.090 nan 8.280 nan 0.000 0.505 25 A N -0.183 122.749 122.820 0.188 0.000 1.841 25 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 25 A C 2.179 179.804 177.584 0.068 0.000 1.199 25 A CA 2.212 54.306 52.037 0.094 0.000 0.621 25 A CB -0.899 18.147 19.000 0.078 0.000 0.835 25 A HN 0.379 nan 8.150 nan 0.000 0.445 26 K N -1.483 118.972 120.400 0.091 0.000 2.052 26 K HA -0.248 4.072 4.320 -0.000 0.000 0.215 26 K C 1.909 178.568 176.600 0.099 0.000 1.053 26 K CA 2.359 58.698 56.287 0.087 0.000 0.934 26 K CB -0.569 31.994 32.500 0.105 0.000 0.717 26 K HN 0.636 nan 8.250 nan 0.000 0.450 27 Y N 0.046 120.325 120.300 -0.034 0.000 2.242 27 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 27 Y C 1.538 177.374 175.900 -0.107 0.000 1.137 27 Y CA 1.209 59.257 58.100 -0.086 0.000 1.181 27 Y CB 0.186 38.528 38.460 -0.197 0.000 0.989 27 Y HN 0.011 nan 8.280 nan 0.000 0.527 28 L N -0.821 120.258 121.223 -0.240 0.000 2.341 28 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 28 L C 2.364 179.109 176.870 -0.208 0.000 1.115 28 L CA 0.648 55.303 54.840 -0.309 0.000 0.820 28 L CB -0.375 41.591 42.059 -0.156 0.000 0.944 28 L HN 0.136 nan 8.230 nan 0.000 0.452 29 S N 0.125 115.752 115.700 -0.123 0.000 2.380 29 S HA -0.212 4.257 4.470 -0.000 0.000 0.229 29 S C 1.794 176.331 174.600 -0.106 0.000 1.043 29 S CA 1.543 59.694 58.200 -0.082 0.000 1.038 29 S CB -0.225 62.955 63.200 -0.034 0.000 0.872 29 S HN 0.474 nan 8.310 nan 0.000 0.456 30 E N 1.412 121.523 120.200 -0.150 0.000 2.077 30 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 30 E C 1.221 177.741 176.600 -0.133 0.000 0.989 30 E CA 0.236 56.564 56.400 -0.120 0.000 0.800 30 E CB -0.796 28.844 29.700 -0.099 0.000 0.746 30 E HN 0.489 nan 8.360 nan 0.000 0.452 31 L N 0.868 121.967 121.223 -0.207 0.000 2.347 31 L HA -0.042 4.298 4.340 -0.000 0.000 0.249 31 L C 1.273 178.090 176.870 -0.088 0.000 1.260 31 L CA -0.078 54.666 54.840 -0.159 0.000 0.815 31 L CB -0.223 41.719 42.059 -0.195 0.000 1.096 31 L HN 0.039 nan 8.230 nan 0.000 0.604 32 R N 0.908 121.370 120.500 -0.064 0.000 2.446 32 R HA 0.094 4.434 4.340 -0.000 0.000 0.325 32 R C 0.406 176.687 176.300 -0.031 0.000 0.997 32 R CA 0.671 56.748 56.100 -0.037 0.000 1.010 32 R CB -0.408 29.878 30.300 -0.024 0.000 0.946 32 R HN 0.815 nan 8.270 nan 0.000 0.422 33 G N 3.379 112.162 108.800 -0.027 0.000 2.325 33 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.274 33 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.274 33 G C -0.398 174.488 174.900 -0.023 0.000 0.921 33 G CA 0.156 45.243 45.100 -0.021 0.000 1.340 33 G HN 0.482 nan 8.290 nan 0.000 0.447 34 V N 1.745 121.640 119.914 -0.032 0.000 2.293 34 V HA 0.215 4.334 4.120 -0.000 0.000 0.275 34 V C 1.288 177.368 176.094 -0.024 0.000 1.021 34 V CA -0.167 62.113 62.300 -0.032 0.000 0.815 34 V CB 1.291 33.083 31.823 -0.053 0.000 1.025 34 V HN 0.745 nan 8.190 nan 0.000 0.448 35 E N 3.506 123.696 120.200 -0.016 0.000 2.267 35 E HA 0.111 4.461 4.350 -0.000 0.000 0.197 35 E C 1.007 177.600 176.600 -0.011 0.000 0.998 35 E CA 0.899 57.292 56.400 -0.012 0.000 0.830 35 E CB 0.212 29.907 29.700 -0.008 0.000 0.751 35 E HN 0.869 nan 8.360 nan 0.000 0.491 36 G N -0.458 108.334 108.800 -0.014 0.000 2.368 36 G HA2 0.238 4.197 3.960 -0.000 0.000 0.303 36 G HA3 0.238 4.197 3.960 -0.000 0.000 0.303 36 G C -1.968 172.926 174.900 -0.010 0.000 1.590 36 G CA -0.666 44.427 45.100 -0.011 0.000 0.938 36 G HN 0.050 nan 8.290 nan 0.000 0.675 37 V N 1.487 121.396 119.914 -0.008 0.000 2.769 37 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 37 V C -0.930 175.167 176.094 0.004 0.000 1.061 37 V CA -1.127 61.170 62.300 -0.004 0.000 0.931 37 V CB 1.978 33.796 31.823 -0.008 0.000 1.010 37 V HN 0.956 nan 8.190 nan 0.000 0.433 38 N N 6.162 124.864 118.700 0.004 0.000 2.442 38 N HA 0.441 5.181 4.740 -0.000 0.000 0.274 38 N C -1.499 174.013 175.510 0.002 0.000 1.002 38 N CA -0.341 52.711 53.050 0.004 0.000 0.910 38 N CB 1.575 40.064 38.487 0.002 0.000 1.244 38 N HN 0.672 nan 8.380 nan 0.000 0.492 39 I N 2.614 123.185 120.570 0.003 0.000 2.362 39 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 39 I C 0.427 176.536 176.117 -0.014 0.000 0.994 39 I CA -0.570 60.724 61.300 -0.011 0.000 1.158 39 I CB 1.855 39.845 38.000 -0.016 0.000 1.315 39 I HN 0.496 nan 8.210 nan 0.000 0.451 40 T N 5.103 119.645 114.554 -0.020 0.000 2.888 40 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 40 T C -0.192 174.492 174.700 -0.027 0.000 1.017 40 T CA -0.725 61.365 62.100 -0.017 0.000 1.022 40 T CB 1.884 70.746 68.868 -0.009 0.000 1.013 40 T HN 0.370 nan 8.240 nan 0.000 0.465 44 I N 3.366 123.947 120.570 0.018 0.000 2.954 44 I HA 0.272 4.442 4.170 -0.000 0.000 0.312 44 I C -0.482 175.684 176.117 0.082 0.000 1.391 44 I CA -0.440 60.884 61.300 0.041 0.000 0.906 44 I CB -0.117 37.913 38.000 0.051 0.000 2.079 44 I HN 0.405 nan 8.210 nan 0.000 0.618 45 D N 3.890 124.328 120.400 0.062 0.000 2.312 45 D HA -0.023 4.617 4.640 -0.000 0.000 0.244 45 D C 1.021 177.433 176.300 0.188 0.000 1.328 45 D CA -0.026 54.026 54.000 0.086 0.000 0.965 45 D CB 0.817 41.646 40.800 0.048 0.000 1.140 45 D HN 0.534 nan 8.370 nan 0.000 0.523 46 K N -0.023 120.467 120.400 0.151 0.000 2.099 46 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 46 K C 1.425 178.189 176.600 0.273 0.000 1.047 46 K CA 0.647 57.028 56.287 0.156 0.000 0.963 46 K CB 0.049 32.584 32.500 0.058 0.000 0.759 46 K HN 0.213 nan 8.250 nan 0.000 0.451 47 E N 0.755 121.087 120.200 0.221 0.000 2.285 47 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 47 E C 0.222 176.970 176.600 0.247 0.000 0.997 47 E CA 0.647 57.184 56.400 0.227 0.000 0.845 47 E CB 0.522 30.283 29.700 0.102 0.000 0.782 47 E HN 0.281 nan 8.360 nan 0.000 0.491 48 T N -0.720 113.883 114.554 0.083 0.000 2.804 48 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 48 T C -1.730 172.679 174.700 -0.485 0.000 1.099 48 T CA -0.616 61.312 62.100 -0.286 0.000 1.011 48 T CB 2.034 70.851 68.868 -0.086 0.000 1.291 48 T HN -0.088 nan 8.240 nan 0.000 0.523 49 E N 1.251 121.233 120.200 -0.364 0.000 2.307 49 E HA 0.291 4.641 4.350 -0.000 0.000 0.280 49 E C -1.400 175.095 176.600 -0.176 0.000 0.900 49 E CA -0.570 55.672 56.400 -0.264 0.000 0.790 49 E CB 1.031 30.541 29.700 -0.317 0.000 1.261 49 E HN 0.468 nan 8.360 nan 0.000 0.405 50 N N 5.099 123.734 118.700 -0.108 0.000 2.414 50 N HA 0.232 4.972 4.740 -0.000 0.000 0.256 50 N C -0.700 174.757 175.510 -0.088 0.000 1.029 50 N CA -0.089 52.912 53.050 -0.082 0.000 0.948 50 N CB 0.698 39.168 38.487 -0.027 0.000 1.102 50 N HN 0.442 nan 8.380 nan 0.000 0.496 51 I N -0.125 120.378 120.570 -0.112 0.000 2.828 51 I HA 0.502 4.671 4.170 -0.000 0.000 0.302 51 I C -0.581 175.490 176.117 -0.076 0.000 1.101 51 I CA -1.193 60.047 61.300 -0.102 0.000 1.031 51 I CB 1.540 39.449 38.000 -0.150 0.000 1.231 51 I HN 0.260 nan 8.210 nan 0.000 0.427 52 K N 3.920 124.290 120.400 -0.051 0.000 2.316 52 K HA 0.605 4.925 4.320 -0.000 0.000 0.267 52 K C -1.581 175.003 176.600 -0.027 0.000 1.025 52 K CA -0.476 55.794 56.287 -0.028 0.000 0.896 52 K CB 1.362 33.854 32.500 -0.013 0.000 1.124 52 K HN 0.626 nan 8.250 nan 0.000 0.451 53 V N 3.803 123.705 119.914 -0.020 0.000 2.407 53 V HA 0.251 4.370 4.120 -0.000 0.000 0.278 53 V C -0.097 176.001 176.094 0.007 0.000 1.037 53 V CA -0.533 61.762 62.300 -0.008 0.000 0.900 53 V CB 1.504 33.327 31.823 -0.001 0.000 0.983 53 V HN 0.738 nan 8.190 nan 0.000 0.459 54 T N 6.657 121.215 114.554 0.006 0.000 2.779 54 T HA 0.700 5.050 4.350 -0.000 0.000 0.280 54 T C -0.493 174.212 174.700 0.008 0.000 0.987 54 T CA -0.149 61.956 62.100 0.009 0.000 0.966 54 T CB 1.312 70.182 68.868 0.005 0.000 0.933 54 T HN 0.478 nan 8.240 nan 0.000 0.442 55 I N 2.748 123.325 120.570 0.012 0.000 2.647 55 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 55 I C -1.041 175.080 176.117 0.007 0.000 1.078 55 I CA -0.541 60.763 61.300 0.007 0.000 1.048 55 I CB 2.079 40.085 38.000 0.009 0.000 1.239 55 I HN 0.593 nan 8.210 nan 0.000 0.421 56 Q N 5.864 125.664 119.800 -0.001 0.000 2.295 56 Q HA 0.726 5.066 4.340 -0.000 0.000 0.268 56 Q C -1.528 174.468 176.000 -0.006 0.000 1.010 56 Q CA -0.579 55.223 55.803 -0.001 0.000 0.856 56 Q CB 2.498 31.235 28.738 -0.002 0.000 1.349 56 Q HN 0.870 nan 8.270 nan 0.000 0.412 57 G N 2.257 111.054 108.800 -0.005 0.000 2.435 57 G HA2 0.168 4.128 3.960 -0.000 0.000 0.296 57 G HA3 0.168 4.128 3.960 -0.000 0.000 0.296 57 G C -1.792 173.105 174.900 -0.005 0.000 1.240 57 G CA -0.832 44.263 45.100 -0.008 0.000 0.872 57 G HN 0.647 nan 8.290 nan 0.000 0.480 58 N N 0.122 118.818 118.700 -0.006 0.000 2.487 58 N HA 0.357 5.097 4.740 -0.000 0.000 0.292 58 N C -0.596 174.913 175.510 -0.002 0.000 1.108 58 N CA -0.357 52.690 53.050 -0.004 0.000 0.956 58 N CB 1.064 39.548 38.487 -0.005 0.000 1.176 58 N HN 0.491 nan 8.380 nan 0.000 0.484 59 D N 2.028 122.428 120.400 -0.000 0.000 2.982 59 D HA -0.190 4.450 4.640 -0.000 0.000 0.207 59 D C -0.645 175.661 176.300 0.009 0.000 1.258 59 D CA 0.708 54.710 54.000 0.003 0.000 0.758 59 D CB -0.572 40.230 40.800 0.002 0.000 0.886 59 D HN 0.372 nan 8.370 nan 0.000 0.389 60 L N 1.492 122.724 121.223 0.016 0.000 2.417 60 L HA 0.209 4.549 4.340 -0.000 0.000 0.268 60 L C 1.179 178.082 176.870 0.054 0.000 1.158 60 L CA -0.303 54.554 54.840 0.028 0.000 0.819 60 L CB 0.689 42.770 42.059 0.036 0.000 1.112 60 L HN 0.080 nan 8.230 nan 0.000 0.458 61 D N 1.514 121.943 120.400 0.049 0.000 2.411 61 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 61 D C 0.545 176.908 176.300 0.105 0.000 1.156 61 D CA -0.146 53.891 54.000 0.061 0.000 0.874 61 D CB 0.756 41.566 40.800 0.017 0.000 1.034 61 D HN 0.346 nan 8.370 nan 0.000 0.502 62 F N 3.776 123.718 119.950 -0.014 0.000 2.051 62 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 62 F C 1.689 177.485 175.800 -0.007 0.000 1.122 62 F CA 1.477 59.471 58.000 -0.010 0.000 1.201 62 F CB 0.094 39.091 39.000 -0.005 0.000 0.978 62 F HN 0.364 nan 8.300 nan 0.000 0.472 63 D N -0.215 120.142 120.400 -0.072 0.000 2.310 63 D HA -0.176 4.464 4.640 -0.000 0.000 0.212 63 D C 1.976 178.191 176.300 -0.141 0.000 0.965 63 D CA 0.923 54.816 54.000 -0.178 0.000 0.879 63 D CB -0.423 40.362 40.800 -0.025 0.000 0.921 63 D HN 0.560 nan 8.370 nan 0.000 0.510 64 E N 0.768 120.915 120.200 -0.088 0.000 2.006 64 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 64 E C 2.251 178.783 176.600 -0.113 0.000 0.993 64 E CA 0.395 56.751 56.400 -0.074 0.000 0.808 64 E CB 0.156 29.828 29.700 -0.047 0.000 0.764 64 E HN -0.016 nan 8.360 nan 0.000 0.449 65 I N 1.276 121.764 120.570 -0.135 0.000 2.113 65 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 65 I C 2.741 178.746 176.117 -0.188 0.000 1.064 65 I CA 1.938 63.147 61.300 -0.153 0.000 1.320 65 I CB -1.778 36.151 38.000 -0.118 0.000 1.028 65 I HN 0.324 nan 8.210 nan 0.000 0.406 66 T N 0.415 114.771 114.554 -0.329 0.000 2.684 66 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 66 T C 2.135 176.738 174.700 -0.163 0.000 1.036 66 T CA 1.555 63.454 62.100 -0.335 0.000 1.148 66 T CB -0.030 68.471 68.868 -0.612 0.000 0.863 66 T HN 0.275 nan 8.240 nan 0.000 0.436 67 R N 0.110 120.533 120.500 -0.127 0.000 2.075 67 R HA 0.095 4.435 4.340 -0.000 0.000 0.232 67 R C 2.840 179.139 176.300 -0.002 0.000 1.126 67 R CA 1.153 57.224 56.100 -0.049 0.000 0.963 67 R CB -0.544 29.735 30.300 -0.033 0.000 0.858 67 R HN 0.444 nan 8.270 nan 0.000 0.435 68 A N 1.271 124.085 122.820 -0.010 0.000 1.917 68 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 68 A C 2.108 179.722 177.584 0.051 0.000 1.182 68 A CA 1.320 53.395 52.037 0.063 0.000 0.633 68 A CB -0.543 18.434 19.000 -0.038 0.000 0.819 68 A HN 0.238 nan 8.150 nan 0.000 0.448 69 I N -0.500 120.061 120.570 -0.015 0.000 2.179 69 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 69 I C 2.462 178.637 176.117 0.097 0.000 1.088 69 I CA 1.865 63.174 61.300 0.016 0.000 1.357 69 I CB -0.394 37.631 38.000 0.042 0.000 1.051 69 I HN 0.485 nan 8.210 nan 0.000 0.409 70 E N 0.370 120.615 120.200 0.074 0.000 2.204 70 E HA -0.140 4.209 4.350 -0.000 0.000 0.194 70 E C 1.860 178.530 176.600 0.117 0.000 0.989 70 E CA 1.168 57.621 56.400 0.087 0.000 0.824 70 E CB -0.116 29.608 29.700 0.040 0.000 0.756 70 E HN 0.375 nan 8.360 nan 0.000 0.477 71 S N 0.415 116.201 115.700 0.142 0.000 2.559 71 S HA -0.150 4.320 4.470 -0.000 0.000 0.250 71 S C 0.399 175.120 174.600 0.202 0.000 0.977 71 S CA 0.871 59.168 58.200 0.161 0.000 0.958 71 S CB -0.202 63.129 63.200 0.218 0.000 0.751 71 S HN 0.319 nan 8.310 nan 0.000 0.534 72 Y N 0.167 120.416 120.300 -0.084 0.000 2.707 72 Y HA 0.385 4.935 4.550 -0.000 0.000 0.249 72 Y C 1.353 177.263 175.900 0.016 0.000 1.166 72 Y CA -0.892 57.140 58.100 -0.113 0.000 1.184 72 Y CB 0.167 38.434 38.460 -0.320 0.000 1.240 72 Y HN 0.215 nan 8.280 nan 0.000 0.547 73 G N 0.991 109.866 108.800 0.125 0.000 2.323 73 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.292 73 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.292 73 G C 0.510 175.491 174.900 0.135 0.000 1.040 73 G CA 0.386 45.543 45.100 0.094 0.000 0.942 73 G HN 0.722 nan 8.290 nan 0.000 0.506 74 G N -1.500 107.410 108.800 0.183 0.000 2.453 74 G HA2 0.726 4.686 3.960 -0.000 0.000 0.323 74 G HA3 0.726 4.686 3.960 -0.000 0.000 0.323 74 G C -0.568 174.369 174.900 0.061 0.000 1.198 74 G CA 0.322 45.520 45.100 0.164 0.000 0.959 74 G HN 1.044 nan 8.290 nan 0.000 0.482 75 S N 0.402 116.081 115.700 -0.035 0.000 2.733 75 S HA 0.417 4.887 4.470 -0.000 0.000 0.294 75 S C -0.476 174.048 174.600 -0.127 0.000 1.149 75 S CA -0.560 57.600 58.200 -0.067 0.000 1.034 75 S CB 0.661 63.820 63.200 -0.068 0.000 1.015 75 S HN 0.432 nan 8.310 nan 0.000 0.486 76 I N 5.578 126.127 120.570 -0.036 0.000 2.587 76 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 76 I C 1.281 177.451 176.117 0.087 0.000 1.134 76 I CA 0.502 61.804 61.300 0.004 0.000 1.410 76 I CB 0.525 38.544 38.000 0.031 0.000 1.392 76 I HN 0.751 nan 8.210 nan 0.000 0.545 77 H N 2.990 122.072 119.070 0.019 0.000 2.451 77 H HA 0.252 4.808 4.556 -0.000 0.000 0.294 77 H C 0.518 175.863 175.328 0.028 0.000 1.028 77 H CA 0.788 56.847 56.048 0.018 0.000 1.349 77 H CB 0.428 30.195 29.762 0.007 0.000 1.444 77 H HN 0.611 nan 8.280 nan 0.000 0.538 78 S N -0.640 115.161 115.700 0.169 0.000 2.543 78 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 78 S C -1.216 173.446 174.600 0.104 0.000 1.149 78 S CA -0.963 57.304 58.200 0.112 0.000 0.866 78 S CB 1.274 64.520 63.200 0.078 0.000 1.111 78 S HN -0.118 nan 8.310 nan 0.000 0.457 79 V N 3.620 123.596 119.914 0.103 0.000 2.389 79 V HA 0.290 4.410 4.120 -0.000 0.000 0.264 79 V C 0.396 176.517 176.094 0.045 0.000 1.049 79 V CA -0.214 62.142 62.300 0.094 0.000 0.932 79 V CB 0.525 32.392 31.823 0.073 0.000 1.011 79 V HN 0.951 nan 8.190 nan 0.000 0.475 80 D N 2.777 123.200 120.400 0.039 0.000 2.162 80 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 80 D C 0.831 177.135 176.300 0.006 0.000 0.964 80 D CA 1.048 55.061 54.000 0.021 0.000 0.847 80 D CB 0.705 41.518 40.800 0.022 0.000 0.988 80 D HN 0.735 nan 8.370 nan 0.000 0.480 81 E N -0.150 120.052 120.200 0.002 0.000 2.352 81 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 81 E C -1.829 174.757 176.600 -0.023 0.000 0.930 81 E CA -0.503 55.890 56.400 -0.011 0.000 0.765 81 E CB 2.394 32.091 29.700 -0.006 0.000 1.219 81 E HN -0.275 nan 8.360 nan 0.000 0.434 82 V N 2.391 122.280 119.914 -0.042 0.000 2.709 82 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 82 V C -0.606 175.461 176.094 -0.045 0.000 1.062 82 V CA -0.870 61.396 62.300 -0.058 0.000 0.901 82 V CB 1.771 33.527 31.823 -0.112 0.000 1.003 82 V HN 0.482 nan 8.190 nan 0.000 0.425 83 V N 2.677 122.569 119.914 -0.036 0.000 2.540 83 V HA 0.944 5.064 4.120 -0.000 0.000 0.302 83 V C 0.095 176.172 176.094 -0.029 0.000 1.035 83 V CA -0.265 62.018 62.300 -0.028 0.000 0.873 83 V CB 1.770 33.583 31.823 -0.018 0.000 0.992 83 V HN 1.178 nan 8.190 nan 0.000 0.428 84 A N 3.056 125.859 122.820 -0.028 0.000 2.475 84 A HA 1.053 5.373 4.320 -0.000 0.000 0.301 84 A C 0.045 177.618 177.584 -0.019 0.000 1.059 84 A CA 0.019 52.041 52.037 -0.025 0.000 0.710 84 A CB 1.907 20.887 19.000 -0.033 0.000 1.288 84 A HN 2.159 nan 8.150 nan 0.000 0.408 85 G N 0.304 109.095 108.800 -0.015 0.000 2.362 85 G HA2 0.049 4.009 3.960 -0.000 0.000 0.517 85 G HA3 0.049 4.009 3.960 -0.000 0.000 0.517 85 G C 0.513 175.407 174.900 -0.010 0.000 1.256 85 G CA 0.286 45.379 45.100 -0.012 0.000 1.027 85 G HN 1.172 nan 8.290 nan 0.000 0.491 86 R N -0.635 119.860 120.500 -0.008 0.000 2.081 86 R HA 0.170 4.510 4.340 -0.000 0.000 0.235 86 R C 1.461 177.757 176.300 -0.007 0.000 1.131 86 R CA 2.437 58.533 56.100 -0.007 0.000 0.960 86 R CB -0.306 29.991 30.300 -0.006 0.000 0.856 86 R HN 0.802 nan 8.270 nan 0.000 0.436 90 E N 2.115 122.311 120.200 -0.007 0.000 2.283 90 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 90 E C -0.054 176.542 176.600 -0.007 0.000 1.045 90 E CA -0.614 55.782 56.400 -0.007 0.000 0.884 90 E CB 1.690 31.387 29.700 -0.005 0.000 1.106 90 E HN 0.772 nan 8.360 nan 0.000 0.408 91 E N 1.344 121.540 120.200 -0.007 0.000 2.414 91 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 91 E C -0.357 176.239 176.600 -0.006 0.000 1.000 91 E CA -0.208 56.188 56.400 -0.007 0.000 0.914 91 E CB 0.785 30.481 29.700 -0.006 0.000 0.948 91 E HN 0.290 nan 8.360 nan 0.000 0.444 92 V N 1.788 121.699 119.914 -0.006 0.000 2.539 92 V HA 0.469 4.589 4.120 -0.000 0.000 0.292 92 V C 0.229 176.321 176.094 -0.005 0.000 1.045 92 V CA -0.652 61.645 62.300 -0.005 0.000 0.945 92 V CB 1.301 33.121 31.823 -0.005 0.000 0.993 92 V HN 0.717 nan 8.190 nan 0.000 0.464 93 T N 1.705 116.257 114.554 -0.004 0.000 2.881 93 T HA 0.749 5.099 4.350 -0.000 0.000 0.278 93 T C 0.144 174.842 174.700 -0.003 0.000 0.982 93 T CA -0.057 62.041 62.100 -0.003 0.000 0.989 93 T CB 1.605 70.472 68.868 -0.003 0.000 1.058 93 T HN 1.398 nan 8.240 nan 0.000 0.529 94 T N -0.289 114.263 114.554 -0.003 0.000 2.717 94 T HA 0.486 4.836 4.350 -0.000 0.000 0.315 94 T C -2.590 172.108 174.700 -0.003 0.000 1.746 94 T CA -0.987 61.111 62.100 -0.003 0.000 1.001 94 T CB -0.286 68.580 68.868 -0.003 0.000 1.673 94 T HN 0.787 nan 8.240 nan 0.000 0.498 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 95 P CB 0.000 31.699 31.700 -0.002 0.000 0.726