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 2i2u_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 L N 2.537 123.754 121.223 -0.010 0.000 2.641 2 L HA 0.536 4.876 4.340 0.000 0.000 0.261 2 L C -0.459 176.416 176.870 0.008 0.000 0.926 2 L CA -0.250 54.592 54.840 0.004 0.000 0.917 2 L CB 1.635 43.696 42.059 0.004 0.000 1.361 2 L HN 0.198 nan 8.230 nan 0.000 0.417 3 S N 1.826 117.537 115.700 0.017 0.000 2.555 3 S HA 0.043 4.513 4.470 0.000 0.000 0.293 3 S C 0.969 175.580 174.600 0.018 0.000 1.248 3 S CA 0.426 58.637 58.200 0.017 0.000 1.096 3 S CB 0.104 63.319 63.200 0.024 0.000 0.881 3 S HN 0.800 nan 8.310 nan 0.000 0.498 4 T N 2.389 116.951 114.554 0.012 0.000 2.918 4 T HA -0.189 4.161 4.350 0.000 0.000 0.271 4 T C 1.460 176.170 174.700 0.017 0.000 1.104 4 T CA 1.637 63.744 62.100 0.013 0.000 1.114 4 T CB -0.424 68.450 68.868 0.008 0.000 0.855 4 T HN 0.913 nan 8.240 nan 0.000 0.518 5 E N 1.496 121.707 120.200 0.019 0.000 2.016 5 E HA -0.089 4.261 4.350 0.000 0.000 0.190 5 E C 2.541 179.159 176.600 0.030 0.000 0.985 5 E CA 0.946 57.359 56.400 0.021 0.000 0.802 5 E CB -0.359 29.353 29.700 0.020 0.000 0.762 5 E HN 0.455 nan 8.360 nan 0.000 0.448 6 A N 0.821 123.663 122.820 0.038 0.000 1.940 6 A HA -0.199 4.121 4.320 0.000 0.000 0.219 6 A C 2.365 179.981 177.584 0.052 0.000 1.176 6 A CA 2.191 54.260 52.037 0.053 0.000 0.631 6 A CB -1.201 17.838 19.000 0.066 0.000 0.814 6 A HN 0.441 nan 8.150 nan 0.000 0.446 7 T N 0.630 115.207 114.554 0.039 0.000 2.486 7 T HA -0.171 4.179 4.350 0.000 0.000 0.257 7 T C 2.223 176.951 174.700 0.045 0.000 1.175 7 T CA 2.314 64.436 62.100 0.036 0.000 1.207 7 T CB -0.878 68.005 68.868 0.024 0.000 0.864 7 T HN 0.704 nan 8.240 nan 0.000 0.405 8 A N 1.337 124.179 122.820 0.035 0.000 2.032 8 A HA -0.196 4.124 4.320 0.000 0.000 0.221 8 A C 2.204 179.812 177.584 0.040 0.000 1.165 8 A CA 2.291 54.349 52.037 0.035 0.000 0.645 8 A CB -0.748 18.266 19.000 0.024 0.000 0.807 8 A HN 0.583 nan 8.150 nan 0.000 0.453 9 K N -0.142 120.283 120.400 0.042 0.000 2.032 9 K HA -0.157 4.163 4.320 0.000 0.000 0.209 9 K C 1.803 178.438 176.600 0.057 0.000 1.048 9 K CA 1.880 58.191 56.287 0.039 0.000 0.927 9 K CB -0.353 32.173 32.500 0.043 0.000 0.712 9 K HN 0.523 nan 8.250 nan 0.000 0.441 10 I N 0.981 121.618 120.570 0.113 0.000 2.208 10 I HA -0.282 3.888 4.170 0.000 0.000 0.245 10 I C 2.169 178.431 176.117 0.242 0.000 1.097 10 I CA 1.020 62.464 61.300 0.240 0.000 1.363 10 I CB -0.232 37.914 38.000 0.244 0.000 1.051 10 I HN 0.023 nan 8.210 nan 0.000 0.413 11 V N -0.173 119.828 119.914 0.145 0.000 2.392 11 V HA -0.310 3.810 4.120 0.000 0.000 0.249 11 V C 2.545 178.674 176.094 0.059 0.000 1.059 11 V CA 2.185 64.555 62.300 0.115 0.000 1.051 11 V CB -0.860 31.005 31.823 0.069 0.000 0.658 11 V HN 0.470 nan 8.190 nan 0.000 0.455 12 S N -0.557 115.151 115.700 0.014 0.000 2.402 12 S HA -0.174 4.296 4.470 0.000 0.000 0.229 12 S C 1.925 176.460 174.600 -0.108 0.000 1.021 12 S CA 1.436 59.616 58.200 -0.033 0.000 0.974 12 S CB -0.158 63.022 63.200 -0.033 0.000 0.800 12 S HN 0.746 nan 8.310 nan 0.000 0.484 13 E N 0.632 120.704 120.200 -0.213 0.000 2.014 13 E HA 0.076 4.426 4.350 0.000 0.000 0.190 13 E C 0.171 176.443 176.600 -0.546 0.000 0.980 13 E CA 0.622 56.697 56.400 -0.540 0.000 0.807 13 E CB -0.476 28.587 29.700 -1.063 0.000 0.770 13 E HN 0.585 nan 8.360 nan 0.000 0.451 14 F N -0.209 119.744 119.950 0.006 0.000 2.483 14 F HA 0.652 5.179 4.527 -0.000 0.000 0.329 14 F C 1.136 176.943 175.800 0.011 0.000 1.064 14 F CA -0.199 57.806 58.000 0.008 0.000 0.986 14 F CB 1.598 40.602 39.000 0.006 0.000 1.218 14 F HN 0.275 nan 8.300 nan 0.000 0.484 15 G N 1.096 110.017 108.800 0.202 0.000 2.181 15 G HA2 0.017 3.977 3.960 0.000 0.000 0.098 15 G HA3 0.017 3.977 3.960 0.000 0.000 0.098 15 G C 0.188 175.137 174.900 0.082 0.000 1.237 15 G CA -0.575 44.600 45.100 0.124 0.000 1.238 15 G HN 0.496 nan 8.290 nan 0.000 0.468 16 R N -0.282 120.252 120.500 0.058 0.000 3.255 16 R HA 0.313 4.653 4.340 0.000 0.000 0.151 16 R C 0.929 177.246 176.300 0.027 0.000 1.600 16 R CA 1.125 57.250 56.100 0.042 0.000 1.255 16 R CB -0.347 29.977 30.300 0.039 0.000 1.317 16 R HN 0.588 nan 8.270 nan 0.000 0.467 17 D N 0.290 120.704 120.400 0.023 0.000 3.112 17 D HA 0.313 4.953 4.640 0.000 0.000 0.212 17 D C -0.295 176.012 176.300 0.011 0.000 1.376 17 D CA -0.164 53.844 54.000 0.014 0.000 1.411 17 D CB -0.081 40.727 40.800 0.013 0.000 0.965 17 D HN 0.175 nan 8.370 nan 0.000 0.192 18 A N -0.094 122.733 122.820 0.012 0.000 2.343 18 A HA 0.542 4.862 4.320 0.000 0.000 0.308 18 A C -0.637 176.956 177.584 0.015 0.000 1.092 18 A CA -0.319 51.724 52.037 0.011 0.000 0.751 18 A CB 0.761 19.765 19.000 0.006 0.000 1.203 18 A HN 0.350 nan 8.150 nan 0.000 0.452 19 N N 0.878 119.588 118.700 0.018 0.000 2.771 19 N HA -0.155 4.585 4.740 0.000 0.000 0.249 19 N C -0.723 174.801 175.510 0.024 0.000 1.069 19 N CA 1.526 54.588 53.050 0.020 0.000 0.688 19 N CB -0.646 37.850 38.487 0.015 0.000 0.928 19 N HN 0.883 nan 8.380 nan 0.000 0.551 20 D N -2.883 117.536 120.400 0.031 0.000 3.035 20 D HA 0.160 4.800 4.640 0.000 0.000 0.290 20 D C 1.009 177.333 176.300 0.041 0.000 1.360 20 D CA -0.078 53.944 54.000 0.035 0.000 0.862 20 D CB -0.351 40.473 40.800 0.040 0.000 1.078 20 D HN 0.259 nan 8.370 nan 0.000 0.487 21 T N -3.582 110.993 114.554 0.035 0.000 3.440 21 T HA 0.068 4.418 4.350 0.000 0.000 0.260 21 T C 1.378 176.095 174.700 0.028 0.000 1.188 21 T CA 0.427 62.548 62.100 0.034 0.000 1.020 21 T CB -0.182 68.701 68.868 0.026 0.000 0.963 21 T HN 0.347 nan 8.240 nan 0.000 0.556 22 G N 0.106 108.924 108.800 0.030 0.000 2.945 22 G HA2 0.236 4.196 3.960 0.000 0.000 0.225 22 G HA3 0.236 4.196 3.960 0.000 0.000 0.225 22 G C 0.277 175.200 174.900 0.038 0.000 1.046 22 G CA -0.091 45.024 45.100 0.025 0.000 0.842 22 G HN 0.553 nan 8.290 nan 0.000 0.543 23 S N 1.097 116.828 115.700 0.051 0.000 2.546 23 S HA 0.176 4.646 4.470 0.000 0.000 0.290 23 S C 1.975 176.620 174.600 0.075 0.000 1.262 23 S CA 0.645 58.885 58.200 0.067 0.000 1.083 23 S CB 0.454 63.698 63.200 0.072 0.000 0.859 23 S HN 0.247 nan 8.310 nan 0.000 0.495 24 T N 5.107 119.721 114.554 0.100 0.000 2.653 24 T HA -0.225 4.125 4.350 0.000 0.000 0.267 24 T C 1.471 176.225 174.700 0.090 0.000 1.037 24 T CA 2.365 64.537 62.100 0.121 0.000 1.159 24 T CB -0.612 68.378 68.868 0.204 0.000 0.859 24 T HN 0.763 nan 8.240 nan 0.000 0.449 25 E N 0.170 120.424 120.200 0.090 0.000 2.023 25 E HA -0.087 4.263 4.350 0.000 0.000 0.196 25 E C 2.280 178.898 176.600 0.030 0.000 1.003 25 E CA 0.948 57.391 56.400 0.072 0.000 0.809 25 E CB -0.774 28.988 29.700 0.103 0.000 0.755 25 E HN 0.235 nan 8.360 nan 0.000 0.449 26 V N 0.593 120.551 119.914 0.073 0.000 2.490 26 V HA -0.276 3.844 4.120 0.000 0.000 0.250 26 V C 2.088 178.180 176.094 -0.004 0.000 1.061 26 V CA 1.601 63.941 62.300 0.067 0.000 1.064 26 V CB -0.214 31.680 31.823 0.118 0.000 0.670 26 V HN 0.290 nan 8.190 nan 0.000 0.461 27 Q N -0.255 119.550 119.800 0.009 0.000 2.014 27 Q HA -0.185 4.155 4.340 0.000 0.000 0.207 27 Q C 2.272 178.249 176.000 -0.037 0.000 0.993 27 Q CA 2.504 58.304 55.803 -0.004 0.000 0.850 27 Q CB -0.861 27.885 28.738 0.013 0.000 0.916 27 Q HN 0.587 nan 8.270 nan 0.000 0.417 28 V N 1.060 120.947 119.914 -0.046 0.000 2.261 28 V HA -0.304 3.816 4.120 0.000 0.000 0.246 28 V C 2.450 178.449 176.094 -0.159 0.000 1.047 28 V CA 1.840 64.095 62.300 -0.074 0.000 1.015 28 V CB -1.351 30.440 31.823 -0.053 0.000 0.642 28 V HN 0.405 nan 8.190 nan 0.000 0.446 29 A N 0.038 122.692 122.820 -0.276 0.000 1.881 29 A HA -0.294 4.026 4.320 0.000 0.000 0.219 29 A C 2.152 179.575 177.584 -0.269 0.000 1.215 29 A CA 2.551 54.296 52.037 -0.487 0.000 0.648 29 A CB -0.844 17.621 19.000 -0.891 0.000 0.832 29 A HN 0.425 nan 8.150 nan 0.000 0.455 30 L N -0.616 120.520 121.223 -0.144 0.000 2.013 30 L HA -0.225 4.115 4.340 0.000 0.000 0.212 30 L C 2.639 179.458 176.870 -0.086 0.000 1.073 30 L CA 1.880 56.674 54.840 -0.075 0.000 0.753 30 L CB -0.732 41.309 42.059 -0.030 0.000 0.890 30 L HN 0.439 nan 8.230 nan 0.000 0.432 31 L N -1.898 119.277 121.223 -0.080 0.000 1.988 31 L HA -0.218 4.122 4.340 0.000 0.000 0.207 31 L C 2.448 179.267 176.870 -0.086 0.000 1.071 31 L CA 1.726 56.528 54.840 -0.064 0.000 0.744 31 L CB -1.219 40.813 42.059 -0.045 0.000 0.893 31 L HN 0.240 nan 8.230 nan 0.000 0.433 32 T N 0.336 114.823 114.554 -0.112 0.000 2.620 32 T HA -0.331 4.019 4.350 0.000 0.000 0.267 32 T C 1.980 176.583 174.700 -0.163 0.000 1.044 32 T CA 1.808 63.835 62.100 -0.122 0.000 1.161 32 T CB -0.456 68.319 68.868 -0.156 0.000 0.862 32 T HN 0.491 nan 8.240 nan 0.000 0.438 33 A N 1.153 123.837 122.820 -0.227 0.000 1.917 33 A HA -0.210 4.110 4.320 0.000 0.000 0.219 33 A C 2.368 179.696 177.584 -0.427 0.000 1.182 33 A CA 1.638 53.437 52.037 -0.397 0.000 0.633 33 A CB -0.642 18.178 19.000 -0.299 0.000 0.819 33 A HN 0.348 nan 8.150 nan 0.000 0.448 34 Q N -0.344 119.344 119.800 -0.187 0.000 1.993 34 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 34 Q C 2.202 178.200 176.000 -0.004 0.000 0.984 34 Q CA 1.475 57.234 55.803 -0.073 0.000 0.837 34 Q CB -0.437 28.285 28.738 -0.026 0.000 0.902 34 Q HN 0.630 nan 8.270 nan 0.000 0.423 35 I N 1.205 121.776 120.570 0.002 0.000 2.118 35 I HA -0.315 3.855 4.170 0.000 0.000 0.241 35 I C 1.889 178.058 176.117 0.086 0.000 1.070 35 I CA 1.474 62.811 61.300 0.061 0.000 1.327 35 I CB -1.688 36.330 38.000 0.030 0.000 1.034 35 I HN 0.338 nan 8.210 nan 0.000 0.405 36 N N -0.188 118.534 118.700 0.036 0.000 2.258 36 N HA -0.208 4.532 4.740 0.000 0.000 0.187 36 N C 0.977 176.675 175.510 0.313 0.000 1.012 36 N CA 0.996 54.119 53.050 0.121 0.000 0.870 36 N CB -0.236 38.287 38.487 0.060 0.000 0.977 36 N HN 0.624 nan 8.380 nan 0.000 0.434 37 H N -0.999 118.098 119.070 0.045 0.000 2.486 37 H HA 0.171 4.727 4.556 0.000 0.000 0.284 37 H C 0.596 175.950 175.328 0.044 0.000 1.103 37 H CA -0.309 55.762 56.048 0.038 0.000 1.089 37 H CB 0.729 30.506 29.762 0.025 0.000 1.603 37 H HN 0.087 nan 8.280 nan 0.000 0.557 38 L N -0.081 121.258 121.223 0.193 0.000 2.948 38 L HA 0.120 4.460 4.340 0.000 0.000 0.259 38 L C 1.658 178.689 176.870 0.268 0.000 1.136 38 L CA 0.826 55.770 54.840 0.173 0.000 0.959 38 L CB 0.477 42.653 42.059 0.196 0.000 1.370 38 L HN 0.054 nan 8.230 nan 0.000 0.552 39 Q N -0.474 119.488 119.800 0.269 0.000 2.364 39 Q HA -0.018 4.322 4.340 0.000 0.000 0.207 39 Q C 1.821 177.953 176.000 0.219 0.000 0.970 39 Q CA 1.017 57.006 55.803 0.310 0.000 0.888 39 Q CB -0.072 28.779 28.738 0.188 0.000 0.951 39 Q HN 0.645 nan 8.270 nan 0.000 0.469 40 G N 0.163 109.044 108.800 0.136 0.000 2.408 40 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 40 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 40 G C 1.080 175.996 174.900 0.027 0.000 1.150 40 G CA 1.056 46.199 45.100 0.072 0.000 0.776 40 G HN 0.403 nan 8.290 nan 0.000 0.542 41 H N 0.390 119.372 119.070 -0.148 0.000 2.293 41 H HA -0.011 4.545 4.556 0.000 0.000 0.300 41 H C 1.997 177.141 175.328 -0.307 0.000 1.082 41 H CA 1.495 57.331 56.048 -0.355 0.000 1.308 41 H CB -0.483 28.901 29.762 -0.630 0.000 1.375 41 H HN 0.348 nan 8.280 nan 0.000 0.495 42 F N 0.245 120.133 119.950 -0.104 0.000 2.546 42 F HA 0.046 4.573 4.527 0.000 0.000 0.298 42 F C 2.620 178.384 175.800 -0.060 0.000 1.120 42 F CA 0.430 58.358 58.000 -0.119 0.000 1.456 42 F CB -0.389 38.618 39.000 0.012 0.000 1.088 42 F HN 0.344 nan 8.300 nan 0.000 0.572 43 A N -0.963 121.913 122.820 0.094 0.000 1.978 43 A HA -0.126 4.194 4.320 0.000 0.000 0.220 43 A C 1.421 179.036 177.584 0.052 0.000 1.170 43 A CA 1.462 53.544 52.037 0.075 0.000 0.636 43 A CB -0.213 18.821 19.000 0.056 0.000 0.810 43 A HN 0.228 nan 8.150 nan 0.000 0.448 44 E N -2.582 117.646 120.200 0.047 0.000 2.428 44 E HA 0.456 4.806 4.350 0.000 0.000 0.259 44 E C -0.641 176.033 176.600 0.124 0.000 0.930 44 E CA -0.866 55.584 56.400 0.083 0.000 0.823 44 E CB 0.806 30.596 29.700 0.150 0.000 1.403 44 E HN 0.370 nan 8.360 nan 0.000 0.415 45 H N -0.176 118.796 119.070 -0.164 0.000 2.713 45 H HA -0.159 4.397 4.556 0.000 0.000 0.311 45 H C 0.841 176.089 175.328 -0.133 0.000 1.175 45 H CA 1.099 57.042 56.048 -0.175 0.000 1.143 45 H CB -1.605 27.980 29.762 -0.295 0.000 1.434 45 H HN 0.361 nan 8.280 nan 0.000 0.418 46 K N 0.521 120.929 120.400 0.013 0.000 2.074 46 K HA -0.161 4.159 4.320 0.000 0.000 0.209 46 K C 1.675 178.261 176.600 -0.023 0.000 1.048 46 K CA 1.481 57.795 56.287 0.045 0.000 0.926 46 K CB -0.023 32.502 32.500 0.041 0.000 0.713 46 K HN 0.236 nan 8.250 nan 0.000 0.444 47 K N 1.326 121.650 120.400 -0.128 0.000 2.574 47 K HA -0.069 4.251 4.320 0.000 0.000 0.193 47 K C 0.436 176.616 176.600 -0.700 0.000 1.035 47 K CA 0.501 56.511 56.287 -0.461 0.000 0.982 47 K CB -0.271 32.113 32.500 -0.194 0.000 0.795 47 K HN 0.136 nan 8.250 nan 0.000 0.491 48 D N 1.667 121.943 120.400 -0.206 0.000 2.662 48 D HA -0.058 4.582 4.640 0.000 0.000 0.228 48 D C 0.883 177.251 176.300 0.113 0.000 1.093 48 D CA 0.092 54.101 54.000 0.015 0.000 1.075 48 D CB -0.052 40.851 40.800 0.172 0.000 1.122 48 D HN 0.172 nan 8.370 nan 0.000 0.475 49 H N 0.772 119.979 119.070 0.229 0.000 2.353 49 H HA -0.129 4.427 4.556 0.000 0.000 0.300 49 H C 1.337 176.719 175.328 0.091 0.000 1.090 49 H CA 1.236 57.351 56.048 0.112 0.000 1.327 49 H CB -0.234 29.524 29.762 -0.007 0.000 1.383 49 H HN 0.547 nan 8.280 nan 0.000 0.508 50 H N 0.440 119.636 119.070 0.211 0.000 2.319 50 H HA -0.069 4.487 4.556 0.000 0.000 0.299 50 H C 2.540 177.964 175.328 0.160 0.000 1.092 50 H CA 1.638 57.777 56.048 0.151 0.000 1.302 50 H CB -0.184 29.644 29.762 0.110 0.000 1.373 50 H HN 0.141 nan 8.280 nan 0.000 0.497 51 S N -0.099 115.803 115.700 0.337 0.000 2.399 51 S HA -0.176 4.294 4.470 0.000 0.000 0.231 51 S C 2.116 176.983 174.600 0.445 0.000 1.022 51 S CA 1.260 59.649 58.200 0.314 0.000 0.983 51 S CB -0.127 63.234 63.200 0.268 0.000 0.803 51 S HN 0.325 nan 8.310 nan 0.000 0.480 52 R N 1.703 122.479 120.500 0.460 0.000 2.091 52 R HA -0.039 4.301 4.340 0.000 0.000 0.238 52 R C 2.290 178.611 176.300 0.034 0.000 1.136 52 R CA 1.596 57.768 56.100 0.120 0.000 0.959 52 R CB -0.320 29.984 30.300 0.007 0.000 0.856 52 R HN 0.271 nan 8.270 nan 0.000 0.437 53 R N -0.545 120.000 120.500 0.076 0.000 2.113 53 R HA -0.158 4.182 4.340 0.000 0.000 0.244 53 R C 2.177 178.503 176.300 0.044 0.000 1.142 53 R CA 2.156 58.277 56.100 0.035 0.000 0.953 53 R CB -0.930 29.393 30.300 0.039 0.000 0.860 53 R HN 0.468 nan 8.270 nan 0.000 0.438 54 G N 0.949 109.803 108.800 0.089 0.000 2.459 54 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 54 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 54 G C 1.321 176.263 174.900 0.070 0.000 1.183 54 G CA 0.836 45.984 45.100 0.079 0.000 0.776 54 G HN 0.347 nan 8.290 nan 0.000 0.552 55 L N 0.063 121.351 121.223 0.109 0.000 2.034 55 L HA -0.153 4.187 4.340 0.000 0.000 0.217 55 L C 2.678 179.545 176.870 -0.006 0.000 1.077 55 L CA 1.712 56.594 54.840 0.070 0.000 0.769 55 L CB -0.468 41.563 42.059 -0.045 0.000 0.890 55 L HN 0.176 nan 8.230 nan 0.000 0.435 56 L N -0.602 120.598 121.223 -0.038 0.000 2.046 56 L HA -0.207 4.133 4.340 0.000 0.000 0.208 56 L C 2.725 179.585 176.870 -0.016 0.000 1.077 56 L CA 2.006 56.823 54.840 -0.039 0.000 0.747 56 L CB -0.878 41.153 42.059 -0.046 0.000 0.896 56 L HN 0.296 nan 8.230 nan 0.000 0.432 57 R N -0.667 119.831 120.500 -0.003 0.000 2.103 57 R HA -0.228 4.112 4.340 0.000 0.000 0.242 57 R C 2.257 178.557 176.300 -0.001 0.000 1.142 57 R CA 1.956 58.056 56.100 -0.000 0.000 0.960 57 R CB -0.214 30.091 30.300 0.008 0.000 0.858 57 R HN 0.280 nan 8.270 nan 0.000 0.439 58 M N -0.578 119.025 119.600 0.005 0.000 2.132 58 M HA -0.145 4.335 4.480 0.000 0.000 0.263 58 M C 2.173 178.470 176.300 -0.004 0.000 1.065 58 M CA 1.275 56.576 55.300 0.002 0.000 1.122 58 M CB -0.005 32.601 32.600 0.010 0.000 1.365 58 M HN 0.003 nan 8.290 nan 0.000 0.411 59 V N 0.384 120.295 119.914 -0.006 0.000 2.233 59 V HA -0.294 3.826 4.120 0.000 0.000 0.247 59 V C 2.537 178.627 176.094 -0.006 0.000 1.050 59 V CA 2.256 64.550 62.300 -0.009 0.000 1.010 59 V CB -1.385 30.427 31.823 -0.019 0.000 0.637 59 V HN 0.622 nan 8.190 nan 0.000 0.444 60 S N 0.184 115.879 115.700 -0.009 0.000 2.359 60 S HA -0.419 4.051 4.470 0.000 0.000 0.223 60 S C 2.044 176.642 174.600 -0.003 0.000 1.039 60 S CA 2.204 60.400 58.200 -0.007 0.000 1.042 60 S CB -0.804 62.389 63.200 -0.010 0.000 0.915 60 S HN 0.672 nan 8.310 nan 0.000 0.439 61 Q N 1.303 121.099 119.800 -0.005 0.000 2.135 61 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 61 Q C 2.477 178.479 176.000 0.002 0.000 0.981 61 Q CA 1.458 57.258 55.803 -0.006 0.000 0.856 61 Q CB -0.173 28.559 28.738 -0.010 0.000 0.902 61 Q HN 0.676 nan 8.270 nan 0.000 0.425 62 R N -0.249 120.253 120.500 0.004 0.000 2.091 62 R HA -0.168 4.172 4.340 0.000 0.000 0.238 62 R C 2.411 178.732 176.300 0.035 0.000 1.136 62 R CA 1.382 57.489 56.100 0.012 0.000 0.959 62 R CB -0.027 30.274 30.300 0.002 0.000 0.856 62 R HN 0.077 nan 8.270 nan 0.000 0.437 63 R N 0.995 121.512 120.500 0.028 0.000 2.057 63 R HA -0.050 4.290 4.340 0.000 0.000 0.229 63 R C 1.981 178.296 176.300 0.026 0.000 1.136 63 R CA 1.671 57.793 56.100 0.037 0.000 0.952 63 R CB -0.350 29.964 30.300 0.023 0.000 0.848 63 R HN 0.157 nan 8.270 nan 0.000 0.430 64 K N 0.239 120.647 120.400 0.015 0.000 2.044 64 K HA -0.130 4.190 4.320 0.000 0.000 0.210 64 K C 2.169 178.789 176.600 0.032 0.000 1.049 64 K CA 1.683 57.976 56.287 0.011 0.000 0.927 64 K CB -0.274 32.224 32.500 -0.003 0.000 0.713 64 K HN 0.099 nan 8.250 nan 0.000 0.443 65 L N 0.454 121.699 121.223 0.037 0.000 1.994 65 L HA -0.202 4.138 4.340 0.000 0.000 0.208 65 L C 2.332 179.271 176.870 0.114 0.000 1.071 65 L CA 1.159 56.042 54.840 0.072 0.000 0.745 65 L CB -0.544 41.544 42.059 0.048 0.000 0.892 65 L HN 0.177 nan 8.230 nan 0.000 0.431 66 L N -0.227 121.054 121.223 0.097 0.000 2.081 66 L HA -0.279 4.061 4.340 0.000 0.000 0.212 66 L C 2.136 178.913 176.870 -0.155 0.000 1.080 66 L CA 1.257 56.176 54.840 0.132 0.000 0.754 66 L CB -0.595 41.645 42.059 0.300 0.000 0.893 66 L HN 0.295 nan 8.230 nan 0.000 0.433 67 D N -1.252 119.081 120.400 -0.111 0.000 2.144 67 D HA -0.231 4.409 4.640 0.000 0.000 0.200 67 D C 1.858 178.083 176.300 -0.125 0.000 0.978 67 D CA 0.886 54.778 54.000 -0.180 0.000 0.833 67 D CB -0.151 40.606 40.800 -0.071 0.000 0.961 67 D HN 0.309 nan 8.370 nan 0.000 0.470 68 Y N 0.651 120.875 120.300 -0.127 0.000 2.403 68 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 68 Y C 1.779 177.623 175.900 -0.093 0.000 1.143 68 Y CA 0.743 58.790 58.100 -0.087 0.000 1.257 68 Y CB -0.081 38.350 38.460 -0.048 0.000 0.984 68 Y HN -0.025 nan 8.280 nan 0.000 0.550 69 L N 0.750 121.838 121.223 -0.225 0.000 2.109 69 L HA -0.149 4.191 4.340 0.000 0.000 0.207 69 L C 1.835 178.534 176.870 -0.286 0.000 1.086 69 L CA 1.778 56.471 54.840 -0.246 0.000 0.760 69 L CB -0.790 41.249 42.059 -0.033 0.000 0.910 69 L HN 0.303 nan 8.230 nan 0.000 0.437 70 K N -0.595 119.586 120.400 -0.365 0.000 2.362 70 K HA -0.158 4.162 4.320 0.000 0.000 0.200 70 K C 1.500 177.980 176.600 -0.200 0.000 1.046 70 K CA 0.598 56.720 56.287 -0.276 0.000 0.952 70 K CB -0.045 32.267 32.500 -0.313 0.000 0.753 70 K HN 0.132 nan 8.250 nan 0.000 0.466 71 R N 0.566 120.917 120.500 -0.249 0.000 2.515 71 R HA 0.067 4.407 4.340 0.000 0.000 0.294 71 R C 0.621 176.767 176.300 -0.255 0.000 1.021 71 R CA 0.129 56.104 56.100 -0.209 0.000 1.081 71 R CB 0.252 30.452 30.300 -0.166 0.000 1.263 71 R HN -0.071 nan 8.270 nan 0.000 0.557 72 K N -0.982 119.265 120.400 -0.254 0.000 2.792 72 K HA 0.141 4.461 4.320 0.000 0.000 0.250 72 K C -0.778 175.751 176.600 -0.117 0.000 1.844 72 K CA -0.098 56.061 56.287 -0.213 0.000 1.005 72 K CB 0.277 32.591 32.500 -0.310 0.000 2.199 72 K HN -0.030 nan 8.250 nan 0.000 0.360 73 D N 1.778 122.121 120.400 -0.096 0.000 2.473 73 D HA 0.195 4.835 4.640 0.000 0.000 0.253 73 D C 1.073 177.369 176.300 -0.006 0.000 1.233 73 D CA -0.179 53.797 54.000 -0.039 0.000 0.908 73 D CB 1.776 42.564 40.800 -0.020 0.000 1.170 73 D HN -0.135 nan 8.370 nan 0.000 0.558 74 V N 3.874 123.790 119.914 0.004 0.000 2.231 74 V HA -0.330 3.790 4.120 0.000 0.000 0.250 74 V C 2.669 178.812 176.094 0.083 0.000 1.058 74 V CA 2.548 64.878 62.300 0.050 0.000 1.022 74 V CB -0.908 30.937 31.823 0.037 0.000 0.640 74 V HN 0.728 nan 8.190 nan 0.000 0.445 75 A N 0.126 122.974 122.820 0.047 0.000 1.940 75 A HA -0.322 3.998 4.320 0.000 0.000 0.221 75 A C 2.326 179.940 177.584 0.049 0.000 1.190 75 A CA 2.458 54.518 52.037 0.040 0.000 0.647 75 A CB -0.613 18.401 19.000 0.024 0.000 0.821 75 A HN 0.594 nan 8.150 nan 0.000 0.457 76 R N -2.478 118.057 120.500 0.059 0.000 2.092 76 R HA -0.142 4.198 4.340 0.000 0.000 0.231 76 R C 2.161 178.524 176.300 0.105 0.000 1.119 76 R CA 1.569 57.710 56.100 0.069 0.000 0.970 76 R CB -0.600 29.735 30.300 0.060 0.000 0.864 76 R HN 0.715 nan 8.270 nan 0.000 0.440 77 Y N 2.439 122.733 120.300 -0.010 0.000 2.133 77 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 77 Y C 2.740 178.639 175.900 -0.002 0.000 1.134 77 Y CA 1.889 59.983 58.100 -0.009 0.000 1.133 77 Y CB -0.768 37.680 38.460 -0.020 0.000 0.987 77 Y HN 0.147 nan 8.280 nan 0.000 0.502 78 T N -0.824 113.686 114.554 -0.075 0.000 2.737 78 T HA -0.233 4.117 4.350 0.000 0.000 0.269 78 T C 2.150 176.769 174.700 -0.135 0.000 1.040 78 T CA 1.482 63.489 62.100 -0.154 0.000 1.142 78 T CB -0.391 68.458 68.868 -0.032 0.000 0.861 78 T HN 0.180 nan 8.240 nan 0.000 0.456 79 R N 0.801 121.265 120.500 -0.060 0.000 2.070 79 R HA 0.130 4.470 4.340 0.000 0.000 0.233 79 R C 2.619 178.900 176.300 -0.031 0.000 1.137 79 R CA 1.361 57.447 56.100 -0.024 0.000 0.945 79 R CB -1.285 29.025 30.300 0.017 0.000 0.845 79 R HN 0.545 nan 8.270 nan 0.000 0.430 80 L N 0.671 121.867 121.223 -0.045 0.000 2.013 80 L HA -0.252 4.088 4.340 0.000 0.000 0.212 80 L C 2.214 179.015 176.870 -0.115 0.000 1.073 80 L CA 1.349 56.158 54.840 -0.052 0.000 0.753 80 L CB -0.275 41.754 42.059 -0.051 0.000 0.890 80 L HN 0.149 nan 8.230 nan 0.000 0.432 81 I N 0.492 120.929 120.570 -0.221 0.000 2.090 81 I HA -0.314 3.856 4.170 0.000 0.000 0.236 81 I C 2.597 178.646 176.117 -0.114 0.000 1.064 81 I CA 2.026 63.197 61.300 -0.216 0.000 1.324 81 I CB -1.556 36.237 38.000 -0.345 0.000 1.044 81 I HN 0.477 nan 8.210 nan 0.000 0.399 82 E N 0.808 120.949 120.200 -0.098 0.000 2.187 82 E HA -0.288 4.062 4.350 0.000 0.000 0.199 82 E C 2.259 178.854 176.600 -0.009 0.000 1.004 82 E CA 1.452 57.825 56.400 -0.046 0.000 0.813 82 E CB -0.506 29.172 29.700 -0.035 0.000 0.736 82 E HN 0.412 nan 8.360 nan 0.000 0.468 83 R N -0.287 120.220 120.500 0.011 0.000 2.240 83 R HA 0.032 4.372 4.340 0.000 0.000 0.203 83 R C 1.207 177.555 176.300 0.079 0.000 1.011 83 R CA 0.410 56.555 56.100 0.075 0.000 1.007 83 R CB 0.218 30.613 30.300 0.157 0.000 0.911 83 R HN 0.212 nan 8.270 nan 0.000 0.468 84 L N -2.431 118.796 121.223 0.007 0.000 2.675 84 L HA 0.360 4.700 4.340 0.000 0.000 0.178 84 L C 1.103 177.962 176.870 -0.018 0.000 1.135 84 L CA 1.289 56.118 54.840 -0.019 0.000 0.855 84 L CB 0.234 42.233 42.059 -0.100 0.000 1.235 84 L HN 0.224 nan 8.230 nan 0.000 0.499 85 G N -0.467 108.309 108.800 -0.040 0.000 2.188 85 G HA2 -0.054 3.906 3.960 0.000 0.000 0.112 85 G HA3 -0.054 3.906 3.960 0.000 0.000 0.112 85 G C -0.495 174.383 174.900 -0.036 0.000 1.048 85 G CA -0.495 44.587 45.100 -0.030 0.000 0.720 85 G HN 0.010 nan 8.290 nan 0.000 0.487 86 L N -1.083 120.105 121.223 -0.059 0.000 2.578 86 L HA 0.901 5.241 4.340 0.000 0.000 0.259 86 L C 1.717 178.558 176.870 -0.048 0.000 1.082 86 L CA -0.238 54.574 54.840 -0.045 0.000 0.843 86 L CB 0.576 42.608 42.059 -0.046 0.000 1.535 86 L HN 0.436 nan 8.230 nan 0.000 0.510 87 R N 0.001 120.496 120.500 -0.007 0.000 4.018 87 R HA -0.245 4.095 4.340 0.000 0.000 0.353 87 R C -0.176 176.128 176.300 0.007 0.000 1.214 87 R CA 1.056 57.171 56.100 0.025 0.000 1.059 87 R CB -0.999 29.316 30.300 0.025 0.000 1.512 87 R HN 0.633 nan 8.270 nan 0.000 0.566 88 R N 0.000 120.496 120.500 -0.007 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 88 R CB 0.000 30.303 30.300 0.005 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535