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 2f4v_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.115 63.100 0.025 0.000 0.800 2 P CB 0.000 31.712 31.700 0.019 0.000 0.726 3 I N 0.116 120.694 120.570 0.014 0.000 2.466 3 I HA 0.491 4.661 4.170 0.000 0.000 0.279 3 I C 0.676 176.799 176.117 0.011 0.000 1.033 3 I CA -0.472 60.836 61.300 0.013 0.000 1.123 3 I CB 1.231 39.237 38.000 0.011 0.000 1.237 3 I HN 0.438 nan 8.210 nan 0.000 0.460 4 T N 0.930 115.491 114.554 0.012 0.000 2.860 4 T HA 0.283 4.633 4.350 0.000 0.000 0.299 4 T C 1.077 175.782 174.700 0.008 0.000 1.045 4 T CA -0.462 61.644 62.100 0.009 0.000 1.071 4 T CB 1.029 69.903 68.868 0.009 0.000 0.985 4 T HN 0.622 nan 8.240 nan 0.000 0.537 5 K N 0.949 121.352 120.400 0.006 0.000 2.127 5 K HA -0.181 4.139 4.320 0.000 0.000 0.208 5 K C 2.396 178.999 176.600 0.006 0.000 1.047 5 K CA 2.016 58.306 56.287 0.005 0.000 0.927 5 K CB -0.070 32.432 32.500 0.003 0.000 0.716 5 K HN 0.811 nan 8.250 nan 0.000 0.450 6 E N 1.153 121.357 120.200 0.006 0.000 2.042 6 E HA -0.140 4.210 4.350 0.000 0.000 0.189 6 E C 1.797 178.403 176.600 0.010 0.000 0.974 6 E CA 0.728 57.131 56.400 0.006 0.000 0.806 6 E CB -0.432 29.271 29.700 0.005 0.000 0.769 6 E HN 0.314 nan 8.360 nan 0.000 0.451 7 E N 1.529 121.736 120.200 0.011 0.000 2.119 7 E HA -0.295 4.055 4.350 0.000 0.000 0.221 7 E C 2.127 178.739 176.600 0.021 0.000 1.062 7 E CA 2.470 58.879 56.400 0.016 0.000 0.894 7 E CB -0.133 29.576 29.700 0.015 0.000 0.785 7 E HN 0.190 nan 8.360 nan 0.000 0.472 8 K N 0.089 120.500 120.400 0.017 0.000 2.015 8 K HA -0.268 4.052 4.320 0.000 0.000 0.216 8 K C 2.389 179.004 176.600 0.025 0.000 1.052 8 K CA 1.872 58.170 56.287 0.019 0.000 0.937 8 K CB -0.014 32.492 32.500 0.011 0.000 0.719 8 K HN 0.106 nan 8.250 nan 0.000 0.446 9 Q N 0.436 120.247 119.800 0.017 0.000 2.061 9 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 9 Q C 1.963 177.976 176.000 0.022 0.000 0.984 9 Q CA 1.471 57.283 55.803 0.015 0.000 0.846 9 Q CB -0.125 28.616 28.738 0.005 0.000 0.902 9 Q HN 0.259 nan 8.270 nan 0.000 0.421 10 K N 0.311 120.723 120.400 0.020 0.000 2.520 10 K HA -0.108 4.212 4.320 0.000 0.000 0.197 10 K C 1.751 178.375 176.600 0.040 0.000 1.043 10 K CA 0.310 56.607 56.287 0.017 0.000 0.944 10 K CB 0.198 32.705 32.500 0.011 0.000 0.770 10 K HN -0.009 nan 8.250 nan 0.000 0.480 11 V N 0.737 120.696 119.914 0.075 0.000 2.300 11 V HA -0.198 3.922 4.120 0.000 0.000 0.233 11 V C 1.973 178.177 176.094 0.185 0.000 1.052 11 V CA 1.490 63.888 62.300 0.164 0.000 1.026 11 V CB -0.402 31.510 31.823 0.148 0.000 0.661 11 V HN 0.238 nan 8.190 nan 0.000 0.470 12 I N 0.024 120.664 120.570 0.117 0.000 2.229 12 I HA -0.408 3.762 4.170 0.000 0.000 0.250 12 I C 2.564 178.726 176.117 0.075 0.000 1.096 12 I CA 1.938 63.295 61.300 0.095 0.000 1.358 12 I CB -0.673 37.344 38.000 0.028 0.000 1.047 12 I HN 0.373 nan 8.210 nan 0.000 0.422 13 Q N 1.052 120.872 119.800 0.032 0.000 1.927 13 Q HA -0.305 4.035 4.340 0.000 0.000 0.210 13 Q C 2.156 178.137 176.000 -0.032 0.000 1.001 13 Q CA 2.429 58.227 55.803 -0.008 0.000 0.862 13 Q CB -0.257 28.469 28.738 -0.021 0.000 0.934 13 Q HN 0.512 nan 8.270 nan 0.000 0.420 14 E N -0.794 119.356 120.200 -0.083 0.000 2.236 14 E HA -0.248 4.102 4.350 0.000 0.000 0.205 14 E C 1.219 177.594 176.600 -0.376 0.000 1.028 14 E CA 1.971 58.210 56.400 -0.268 0.000 0.827 14 E CB -0.269 29.191 29.700 -0.399 0.000 0.735 14 E HN 0.453 nan 8.360 nan 0.000 0.470 15 F N 0.093 120.033 119.950 -0.017 0.000 2.480 15 F HA 0.434 4.961 4.527 -0.000 0.000 0.280 15 F C 1.202 176.995 175.800 -0.013 0.000 1.002 15 F CA 0.185 58.178 58.000 -0.012 0.000 1.325 15 F CB -0.578 38.416 39.000 -0.010 0.000 1.134 15 F HN 0.017 nan 8.300 nan 0.000 0.646 16 A N 1.531 124.445 122.820 0.157 0.000 2.589 16 A HA -0.193 4.127 4.320 0.000 0.000 0.265 16 A C 1.471 179.082 177.584 0.046 0.000 0.973 16 A CA 0.245 52.298 52.037 0.026 0.000 0.902 16 A CB -0.273 18.670 19.000 -0.096 0.000 0.846 16 A HN 0.506 nan 8.150 nan 0.000 0.489 17 R N 1.025 121.598 120.500 0.121 0.000 2.159 17 R HA -0.087 4.253 4.340 0.000 0.000 0.237 17 R C -0.029 176.462 176.300 0.319 0.000 1.131 17 R CA 1.763 58.002 56.100 0.232 0.000 0.982 17 R CB -0.195 30.297 30.300 0.319 0.000 0.868 17 R HN 0.902 nan 8.270 nan 0.000 0.453 18 F N -1.765 118.207 119.950 0.036 0.000 2.605 18 F HA 0.471 4.998 4.527 0.000 0.000 0.320 18 F C -2.809 173.006 175.800 0.025 0.000 1.159 18 F CA -3.313 54.703 58.000 0.026 0.000 0.999 18 F CB 0.922 39.936 39.000 0.023 0.000 1.258 18 F HN -0.264 nan 8.300 nan 0.000 0.464 19 P HA 0.072 nan 4.420 nan 0.000 0.261 19 P C 0.773 177.962 177.300 -0.186 0.000 1.140 19 P CA 1.952 65.005 63.100 -0.080 0.000 0.757 19 P CB 0.227 31.935 31.700 0.013 0.000 0.735 20 G N 1.840 110.516 108.800 -0.206 0.000 2.204 20 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 20 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 20 G C -0.275 174.386 174.900 -0.398 0.000 1.062 20 G CA -0.084 44.885 45.100 -0.218 0.000 0.798 20 G HN 0.697 nan 8.290 nan 0.000 0.496 21 D N 0.724 120.845 120.400 -0.465 0.000 2.485 21 D HA 0.500 5.140 4.640 0.000 0.000 0.229 21 D C 1.642 177.814 176.300 -0.213 0.000 1.101 21 D CA 0.209 53.893 54.000 -0.525 0.000 0.906 21 D CB 0.229 40.656 40.800 -0.621 0.000 1.019 21 D HN 0.178 nan 8.370 nan 0.000 0.516 22 T N -0.204 114.266 114.554 -0.139 0.000 3.086 22 T HA 0.264 4.614 4.350 0.000 0.000 0.250 22 T C 1.357 176.038 174.700 -0.032 0.000 1.074 22 T CA -0.024 62.037 62.100 -0.065 0.000 0.988 22 T CB 0.731 69.571 68.868 -0.046 0.000 0.988 22 T HN 0.310 nan 8.240 nan 0.000 0.530 23 G N 0.335 109.122 108.800 -0.021 0.000 3.443 23 G HA2 0.296 4.256 3.960 0.000 0.000 0.252 23 G HA3 0.296 4.256 3.960 0.000 0.000 0.252 23 G C 0.194 175.120 174.900 0.043 0.000 1.015 23 G CA -0.334 44.776 45.100 0.016 0.000 0.891 23 G HN 0.373 nan 8.290 nan 0.000 0.510 24 S N 1.003 116.731 115.700 0.046 0.000 2.558 24 S HA 0.201 4.671 4.470 0.000 0.000 0.288 24 S C 1.972 176.611 174.600 0.064 0.000 1.318 24 S CA 0.418 58.668 58.200 0.083 0.000 1.056 24 S CB 0.892 64.145 63.200 0.089 0.000 0.853 24 S HN 0.367 nan 8.310 nan 0.000 0.505 25 T N 4.406 119.021 114.554 0.100 0.000 2.597 25 T HA -0.219 4.131 4.350 0.000 0.000 0.267 25 T C 1.555 176.277 174.700 0.038 0.000 1.053 25 T CA 1.958 64.117 62.100 0.100 0.000 1.165 25 T CB -0.641 68.320 68.868 0.155 0.000 0.863 25 T HN 0.660 nan 8.240 nan 0.000 0.427 26 E N 0.469 120.690 120.200 0.036 0.000 2.072 26 E HA -0.166 4.184 4.350 0.000 0.000 0.218 26 E C 2.300 178.821 176.600 -0.133 0.000 1.051 26 E CA 1.407 57.792 56.400 -0.025 0.000 0.880 26 E CB -1.085 28.653 29.700 0.064 0.000 0.783 26 E HN 0.210 nan 8.360 nan 0.000 0.473 27 V N 0.479 120.358 119.914 -0.060 0.000 2.255 27 V HA -0.365 3.755 4.120 0.000 0.000 0.247 27 V C 2.273 178.291 176.094 -0.127 0.000 1.051 27 V CA 2.322 64.571 62.300 -0.086 0.000 1.018 27 V CB -0.540 31.282 31.823 -0.002 0.000 0.641 27 V HN 0.339 nan 8.190 nan 0.000 0.445 28 Q N -0.797 118.963 119.800 -0.067 0.000 1.967 28 Q HA -0.249 4.091 4.340 0.000 0.000 0.210 28 Q C 2.202 178.144 176.000 -0.097 0.000 1.005 28 Q CA 2.395 58.162 55.803 -0.060 0.000 0.862 28 Q CB -0.671 28.054 28.738 -0.021 0.000 0.939 28 Q HN 0.496 nan 8.270 nan 0.000 0.417 29 V N 0.832 120.690 119.914 -0.094 0.000 2.613 29 V HA -0.347 3.773 4.120 0.000 0.000 0.259 29 V C 1.992 177.973 176.094 -0.189 0.000 1.099 29 V CA 1.830 64.066 62.300 -0.106 0.000 1.115 29 V CB -0.918 30.855 31.823 -0.083 0.000 0.686 29 V HN 0.469 nan 8.190 nan 0.000 0.481 30 A N -0.894 121.739 122.820 -0.312 0.000 1.871 30 A HA 0.014 4.334 4.320 0.000 0.000 0.211 30 A C 2.041 179.487 177.584 -0.229 0.000 1.207 30 A CA 1.038 52.791 52.037 -0.474 0.000 0.620 30 A CB -0.418 17.936 19.000 -1.078 0.000 0.860 30 A HN 0.399 nan 8.150 nan 0.000 0.450 31 L N 0.093 121.223 121.223 -0.154 0.000 1.990 31 L HA -0.246 4.094 4.340 0.000 0.000 0.213 31 L C 2.552 179.388 176.870 -0.057 0.000 1.072 31 L CA 1.511 56.310 54.840 -0.069 0.000 0.755 31 L CB -0.622 41.408 42.059 -0.049 0.000 0.889 31 L HN 0.358 nan 8.230 nan 0.000 0.432 32 L N -0.643 120.541 121.223 -0.064 0.000 1.976 32 L HA -0.321 4.019 4.340 0.000 0.000 0.223 32 L C 2.284 179.128 176.870 -0.043 0.000 1.081 32 L CA 2.627 57.439 54.840 -0.048 0.000 0.784 32 L CB -1.427 40.604 42.059 -0.047 0.000 0.896 32 L HN 0.397 nan 8.230 nan 0.000 0.438 33 T N 0.323 114.842 114.554 -0.057 0.000 3.155 33 T HA -0.068 4.282 4.350 0.000 0.000 0.264 33 T C 1.702 176.387 174.700 -0.024 0.000 1.160 33 T CA 0.159 62.235 62.100 -0.040 0.000 1.075 33 T CB -0.018 68.819 68.868 -0.052 0.000 0.921 33 T HN 0.177 nan 8.240 nan 0.000 0.533 34 L N 1.410 122.619 121.223 -0.024 0.000 2.004 34 L HA 0.137 4.477 4.340 0.000 0.000 0.205 34 L C 2.512 179.380 176.870 -0.003 0.000 1.089 34 L CA 1.535 56.373 54.840 -0.002 0.000 0.756 34 L CB -0.651 41.411 42.059 0.006 0.000 0.900 34 L HN 0.070 nan 8.230 nan 0.000 0.440 35 R N -0.282 120.212 120.500 -0.010 0.000 2.139 35 R HA -0.200 4.140 4.340 0.000 0.000 0.243 35 R C 2.260 178.554 176.300 -0.012 0.000 1.145 35 R CA 1.781 57.874 56.100 -0.011 0.000 0.976 35 R CB -0.272 30.017 30.300 -0.018 0.000 0.866 35 R HN 0.458 nan 8.270 nan 0.000 0.449 36 I N 0.545 121.107 120.570 -0.013 0.000 2.113 36 I HA -0.312 3.858 4.170 0.000 0.000 0.238 36 I C 1.183 177.304 176.117 0.006 0.000 1.070 36 I CA 1.648 62.943 61.300 -0.008 0.000 1.332 36 I CB -0.286 37.707 38.000 -0.011 0.000 1.044 36 I HN 0.252 nan 8.210 nan 0.000 0.402 37 N N 0.263 118.968 118.700 0.008 0.000 2.567 37 N HA -0.036 4.704 4.740 0.000 0.000 0.195 37 N C 1.450 176.975 175.510 0.025 0.000 1.242 37 N CA -0.091 52.969 53.050 0.017 0.000 0.884 37 N CB 0.246 38.742 38.487 0.015 0.000 1.007 37 N HN 0.267 nan 8.380 nan 0.000 0.450 38 R N 0.235 120.750 120.500 0.024 0.000 2.098 38 R HA 0.177 4.517 4.340 0.000 0.000 0.203 38 R C 2.084 178.417 176.300 0.056 0.000 1.166 38 R CA -0.107 56.015 56.100 0.037 0.000 1.090 38 R CB -0.834 29.482 30.300 0.025 0.000 0.992 38 R HN 0.172 nan 8.270 nan 0.000 0.477 39 L N 1.438 122.675 121.223 0.023 0.000 2.010 39 L HA -0.324 4.016 4.340 0.000 0.000 0.219 39 L C 2.170 179.101 176.870 0.101 0.000 1.077 39 L CA 1.823 56.676 54.840 0.022 0.000 0.773 39 L CB -0.543 41.508 42.059 -0.012 0.000 0.892 39 L HN 0.209 nan 8.230 nan 0.000 0.436 40 S N -0.392 115.351 115.700 0.071 0.000 2.426 40 S HA -0.334 4.136 4.470 0.000 0.000 0.259 40 S C 1.683 176.328 174.600 0.075 0.000 1.096 40 S CA 2.361 60.603 58.200 0.070 0.000 1.219 40 S CB -0.388 62.839 63.200 0.045 0.000 1.124 40 S HN 0.440 nan 8.310 nan 0.000 0.436 41 E N -1.000 119.243 120.200 0.071 0.000 2.474 41 E HA 0.100 4.450 4.350 0.000 0.000 0.194 41 E C 1.587 178.226 176.600 0.065 0.000 1.041 41 E CA 0.300 56.729 56.400 0.048 0.000 0.874 41 E CB 0.017 29.736 29.700 0.033 0.000 0.914 41 E HN 0.798 nan 8.360 nan 0.000 0.498 42 H N -0.468 118.604 119.070 0.002 0.000 2.355 42 H HA 0.098 4.654 4.556 0.000 0.000 0.303 42 H C 1.790 177.100 175.328 -0.029 0.000 1.061 42 H CA 0.940 56.996 56.048 0.013 0.000 1.368 42 H CB -0.024 29.786 29.762 0.080 0.000 1.412 42 H HN 0.136 nan 8.280 nan 0.000 0.523 43 L N 0.698 122.118 121.223 0.329 0.000 2.549 43 L HA -0.094 4.246 4.340 0.000 0.000 0.230 43 L C 2.090 178.956 176.870 -0.006 0.000 1.162 43 L CA 0.820 55.800 54.840 0.233 0.000 0.834 43 L CB -0.173 42.031 42.059 0.243 0.000 0.947 43 L HN 0.316 nan 8.230 nan 0.000 0.452 44 K N -0.845 119.516 120.400 -0.066 0.000 2.044 44 K HA -0.018 4.302 4.320 0.000 0.000 0.204 44 K C 0.748 177.237 176.600 -0.186 0.000 1.049 44 K CA 0.805 57.034 56.287 -0.096 0.000 0.945 44 K CB 0.090 32.552 32.500 -0.064 0.000 0.724 44 K HN 0.181 nan 8.250 nan 0.000 0.440 45 V N 0.637 120.348 119.914 -0.338 0.000 3.214 45 V HA 0.039 4.159 4.120 0.000 0.000 0.306 45 V C -0.196 175.427 176.094 -0.784 0.000 1.078 45 V CA -0.690 61.297 62.300 -0.520 0.000 1.077 45 V CB 0.200 31.650 31.823 -0.622 0.000 1.121 45 V HN 0.673 nan 8.190 nan 0.000 0.468 46 H N 0.499 119.492 119.070 -0.129 0.000 2.387 46 H HA -0.143 4.413 4.556 0.000 0.000 0.315 46 H C 0.694 175.960 175.328 -0.104 0.000 0.955 46 H CA 0.575 56.553 56.048 -0.117 0.000 1.046 46 H CB -1.473 28.211 29.762 -0.131 0.000 1.615 46 H HN 0.770 nan 8.280 nan 0.000 0.346 47 K N 1.444 121.802 120.400 -0.069 0.000 2.699 47 K HA -0.085 4.235 4.320 0.000 0.000 0.197 47 K C 1.010 177.490 176.600 -0.200 0.000 1.017 47 K CA 0.867 57.081 56.287 -0.122 0.000 1.006 47 K CB 0.218 32.645 32.500 -0.121 0.000 0.819 47 K HN 0.642 nan 8.250 nan 0.000 0.493 48 K N 0.721 121.059 120.400 -0.103 0.000 2.399 48 K HA -0.020 4.300 4.320 0.000 0.000 0.196 48 K C 0.214 176.777 176.600 -0.061 0.000 1.103 48 K CA -0.033 56.179 56.287 -0.124 0.000 0.986 48 K CB 0.402 32.889 32.500 -0.022 0.000 0.952 48 K HN -0.037 nan 8.250 nan 0.000 0.541 49 D N 1.495 121.922 120.400 0.046 0.000 2.924 49 D HA -0.102 4.538 4.640 0.000 0.000 0.239 49 D C 0.958 177.392 176.300 0.223 0.000 1.198 49 D CA 0.420 54.506 54.000 0.145 0.000 0.958 49 D CB -0.317 40.641 40.800 0.265 0.000 1.169 49 D HN 0.145 nan 8.370 nan 0.000 0.438 50 H N -0.413 118.769 119.070 0.186 0.000 2.538 50 H HA -0.151 4.405 4.556 0.000 0.000 0.294 50 H C 1.024 176.502 175.328 0.250 0.000 1.083 50 H CA 1.158 57.325 56.048 0.198 0.000 1.233 50 H CB 0.298 30.166 29.762 0.176 0.000 1.360 50 H HN 0.496 nan 8.280 nan 0.000 0.571 51 H N -1.555 117.641 119.070 0.211 0.000 2.486 51 H HA 0.106 4.662 4.556 0.000 0.000 0.287 51 H C 2.353 177.747 175.328 0.111 0.000 1.010 51 H CA 1.003 57.131 56.048 0.133 0.000 1.324 51 H CB 0.508 30.323 29.762 0.089 0.000 1.446 51 H HN 0.085 nan 8.280 nan 0.000 0.537 52 S N -0.636 115.210 115.700 0.244 0.000 2.357 52 S HA -0.178 4.292 4.470 0.000 0.000 0.221 52 S C 1.942 176.625 174.600 0.139 0.000 1.031 52 S CA 0.849 59.133 58.200 0.140 0.000 0.982 52 S CB -0.281 62.982 63.200 0.104 0.000 0.853 52 S HN 0.592 nan 8.310 nan 0.000 0.458 53 H N 1.972 121.109 119.070 0.111 0.000 2.292 53 H HA -0.245 4.311 4.556 0.000 0.000 0.292 53 H C 2.472 177.836 175.328 0.059 0.000 1.100 53 H CA 2.332 58.437 56.048 0.095 0.000 1.238 53 H CB -0.161 29.687 29.762 0.144 0.000 1.355 53 H HN 0.267 nan 8.280 nan 0.000 0.484 54 R N 0.223 120.743 120.500 0.033 0.000 2.133 54 R HA -0.165 4.175 4.340 0.000 0.000 0.245 54 R C 2.699 178.953 176.300 -0.077 0.000 1.137 54 R CA 2.216 58.284 56.100 -0.054 0.000 0.947 54 R CB -1.019 29.261 30.300 -0.034 0.000 0.865 54 R HN 0.431 nan 8.270 nan 0.000 0.437 55 G N 1.272 110.049 108.800 -0.038 0.000 2.529 55 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 55 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 55 G C 1.466 176.327 174.900 -0.064 0.000 1.177 55 G CA 1.064 46.140 45.100 -0.040 0.000 0.773 55 G HN 0.444 nan 8.290 nan 0.000 0.573 56 L N -0.235 120.940 121.223 -0.080 0.000 2.013 56 L HA -0.086 4.254 4.340 0.000 0.000 0.212 56 L C 2.675 179.474 176.870 -0.118 0.000 1.073 56 L CA 1.884 56.668 54.840 -0.093 0.000 0.753 56 L CB -0.322 41.677 42.059 -0.099 0.000 0.890 56 L HN 0.229 nan 8.230 nan 0.000 0.432 57 L N -0.572 120.540 121.223 -0.185 0.000 2.127 57 L HA -0.250 4.090 4.340 0.000 0.000 0.211 57 L C 2.373 179.190 176.870 -0.089 0.000 1.089 57 L CA 1.891 56.634 54.840 -0.162 0.000 0.757 57 L CB -0.215 41.727 42.059 -0.194 0.000 0.899 57 L HN 0.379 nan 8.230 nan 0.000 0.434 58 M N -2.366 117.189 119.600 -0.075 0.000 2.160 58 M HA -0.158 4.322 4.480 0.000 0.000 0.264 58 M C 2.292 178.567 176.300 -0.041 0.000 1.073 58 M CA 1.495 56.765 55.300 -0.050 0.000 1.142 58 M CB -0.312 32.262 32.600 -0.043 0.000 1.358 58 M HN 0.224 nan 8.290 nan 0.000 0.422 59 M N -0.075 119.498 119.600 -0.044 0.000 2.082 59 M HA -0.251 4.229 4.480 0.000 0.000 0.258 59 M C 2.297 178.579 176.300 -0.031 0.000 1.071 59 M CA 1.689 56.968 55.300 -0.035 0.000 1.103 59 M CB -0.693 31.884 32.600 -0.037 0.000 1.307 59 M HN 0.086 nan 8.290 nan 0.000 0.409 60 V N 0.373 120.266 119.914 -0.036 0.000 2.278 60 V HA -0.292 3.828 4.120 0.000 0.000 0.251 60 V C 2.390 178.472 176.094 -0.019 0.000 1.062 60 V CA 2.406 64.691 62.300 -0.026 0.000 1.038 60 V CB -1.391 30.413 31.823 -0.031 0.000 0.646 60 V HN 0.715 nan 8.190 nan 0.000 0.447 61 G N -1.447 107.337 108.800 -0.027 0.000 2.672 61 G HA2 -0.457 3.503 3.960 0.000 0.000 0.218 61 G HA3 -0.457 3.503 3.960 0.000 0.000 0.218 61 G C 1.406 176.299 174.900 -0.012 0.000 1.238 61 G CA 1.412 46.500 45.100 -0.020 0.000 0.791 61 G HN 0.494 nan 8.290 nan 0.000 0.606 62 Q N 0.206 119.997 119.800 -0.016 0.000 2.062 62 Q HA -0.150 4.190 4.340 0.000 0.000 0.209 62 Q C 2.555 178.554 176.000 -0.001 0.000 0.996 62 Q CA 2.286 58.082 55.803 -0.011 0.000 0.859 62 Q CB -0.476 28.252 28.738 -0.016 0.000 0.920 62 Q HN 0.586 nan 8.270 nan 0.000 0.415 63 R N -0.489 120.009 120.500 -0.003 0.000 2.103 63 R HA -0.186 4.154 4.340 0.000 0.000 0.234 63 R C 2.365 178.681 176.300 0.025 0.000 1.132 63 R CA 1.815 57.918 56.100 0.005 0.000 0.925 63 R CB -0.292 30.006 30.300 -0.003 0.000 0.842 63 R HN 0.182 nan 8.270 nan 0.000 0.430 64 R N 0.293 120.807 120.500 0.023 0.000 2.134 64 R HA -0.218 4.122 4.340 0.000 0.000 0.248 64 R C 2.364 178.689 176.300 0.041 0.000 1.143 64 R CA 2.180 58.302 56.100 0.036 0.000 0.957 64 R CB -0.365 29.948 30.300 0.023 0.000 0.867 64 R HN 0.258 nan 8.270 nan 0.000 0.441 65 R N 0.235 120.752 120.500 0.029 0.000 2.237 65 R HA -0.016 4.324 4.340 0.000 0.000 0.219 65 R C 2.221 178.557 176.300 0.060 0.000 1.080 65 R CA 0.672 56.791 56.100 0.031 0.000 0.995 65 R CB 0.026 30.333 30.300 0.011 0.000 0.875 65 R HN 0.238 nan 8.270 nan 0.000 0.462 66 L N -0.350 120.915 121.223 0.070 0.000 2.084 66 L HA -0.090 4.250 4.340 0.000 0.000 0.202 66 L C 2.096 179.052 176.870 0.143 0.000 1.074 66 L CA 0.904 55.813 54.840 0.115 0.000 0.757 66 L CB -0.435 41.673 42.059 0.081 0.000 0.918 66 L HN 0.225 nan 8.230 nan 0.000 0.444 67 L N -0.493 120.803 121.223 0.122 0.000 2.081 67 L HA -0.266 4.074 4.340 0.000 0.000 0.212 67 L C 2.887 179.780 176.870 0.038 0.000 1.080 67 L CA 1.256 56.198 54.840 0.171 0.000 0.754 67 L CB -0.640 41.585 42.059 0.277 0.000 0.893 67 L HN 0.278 nan 8.230 nan 0.000 0.433 68 R N -0.803 119.714 120.500 0.028 0.000 2.081 68 R HA -0.219 4.121 4.340 0.000 0.000 0.235 68 R C 2.327 178.626 176.300 -0.001 0.000 1.131 68 R CA 1.852 57.933 56.100 -0.032 0.000 0.960 68 R CB -0.560 29.742 30.300 0.003 0.000 0.856 68 R HN 0.316 nan 8.270 nan 0.000 0.436 69 Y N 1.573 121.844 120.300 -0.048 0.000 2.097 69 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 69 Y C 2.141 178.017 175.900 -0.041 0.000 1.152 69 Y CA 1.273 59.351 58.100 -0.037 0.000 1.136 69 Y CB -0.755 37.696 38.460 -0.014 0.000 0.975 69 Y HN -0.043 nan 8.280 nan 0.000 0.498 70 L N 1.154 122.241 121.223 -0.226 0.000 1.978 70 L HA -0.309 4.031 4.340 0.000 0.000 0.218 70 L C 2.371 179.069 176.870 -0.286 0.000 1.075 70 L CA 2.618 57.288 54.840 -0.282 0.000 0.767 70 L CB -1.542 40.525 42.059 0.013 0.000 0.890 70 L HN 0.503 nan 8.230 nan 0.000 0.434 71 Q N -0.366 119.220 119.800 -0.356 0.000 2.439 71 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 71 Q C 2.156 177.974 176.000 -0.304 0.000 0.978 71 Q CA 1.177 56.656 55.803 -0.541 0.000 0.897 71 Q CB 0.127 28.218 28.738 -1.078 0.000 0.956 71 Q HN 0.477 nan 8.270 nan 0.000 0.483 72 R N 0.026 120.384 120.500 -0.236 0.000 2.056 72 R HA -0.112 4.228 4.340 0.000 0.000 0.227 72 R C 2.076 178.275 176.300 -0.168 0.000 1.149 72 R CA 1.408 57.414 56.100 -0.158 0.000 0.937 72 R CB -0.011 30.238 30.300 -0.084 0.000 0.835 72 R HN 0.036 nan 8.270 nan 0.000 0.430 73 E N 0.462 120.502 120.200 -0.267 0.000 2.038 73 E HA -0.157 4.193 4.350 0.000 0.000 0.195 73 E C -0.197 176.319 176.600 -0.140 0.000 1.000 73 E CA 1.547 57.810 56.400 -0.229 0.000 0.803 73 E CB -0.045 29.416 29.700 -0.397 0.000 0.750 73 E HN 0.307 nan 8.360 nan 0.000 0.448 74 D N -1.476 118.844 120.400 -0.135 0.000 2.714 74 D HA 0.135 4.775 4.640 0.000 0.000 0.264 74 D C -2.276 174.012 176.300 -0.019 0.000 1.231 74 D CA -1.159 52.804 54.000 -0.063 0.000 0.802 74 D CB 0.894 41.664 40.800 -0.050 0.000 1.319 74 D HN -0.104 nan 8.370 nan 0.000 0.528 75 P HA -0.091 nan 4.420 nan 0.000 0.236 75 P C 0.700 178.056 177.300 0.094 0.000 1.172 75 P CA 0.546 63.654 63.100 0.012 0.000 0.759 75 P CB 0.670 32.359 31.700 -0.017 0.000 0.843 76 E N 0.803 121.043 120.200 0.067 0.000 2.033 76 E HA 0.029 4.379 4.350 0.000 0.000 0.197 76 E C 2.142 178.793 176.600 0.085 0.000 0.955 76 E CA 0.468 56.909 56.400 0.068 0.000 0.855 76 E CB -0.615 29.107 29.700 0.037 0.000 0.841 76 E HN -0.177 nan 8.360 nan 0.000 0.476 77 R N -0.591 119.948 120.500 0.065 0.000 2.279 77 R HA -0.305 4.035 4.340 0.000 0.000 0.264 77 R C 2.378 178.731 176.300 0.087 0.000 1.138 77 R CA 2.074 58.214 56.100 0.067 0.000 0.981 77 R CB -0.908 29.428 30.300 0.060 0.000 0.909 77 R HN 0.325 nan 8.270 nan 0.000 0.462 78 Y N 1.158 121.449 120.300 -0.014 0.000 2.034 78 Y HA -0.281 4.269 4.550 -0.000 0.000 0.269 78 Y C 2.373 178.274 175.900 0.001 0.000 1.125 78 Y CA 1.827 59.918 58.100 -0.014 0.000 1.097 78 Y CB -0.496 37.947 38.460 -0.029 0.000 0.978 78 Y HN -0.112 nan 8.280 nan 0.000 0.480 79 R N 0.268 120.769 120.500 0.001 0.000 2.228 79 R HA -0.326 4.014 4.340 0.000 0.000 0.264 79 R C 2.297 178.505 176.300 -0.153 0.000 1.179 79 R CA 1.539 57.571 56.100 -0.113 0.000 0.998 79 R CB -0.802 29.519 30.300 0.035 0.000 0.885 79 R HN 0.562 nan 8.270 nan 0.000 0.466 80 A N 0.845 123.618 122.820 -0.078 0.000 1.823 80 A HA -0.097 4.223 4.320 0.000 0.000 0.214 80 A C 2.071 179.626 177.584 -0.049 0.000 1.225 80 A CA 0.867 52.881 52.037 -0.037 0.000 0.604 80 A CB -0.809 18.198 19.000 0.012 0.000 0.878 80 A HN 0.251 nan 8.150 nan 0.000 0.450 81 L N -0.678 120.524 121.223 -0.034 0.000 2.149 81 L HA -0.344 3.996 4.340 0.000 0.000 0.223 81 L C 2.431 179.251 176.870 -0.083 0.000 1.089 81 L CA 1.948 56.773 54.840 -0.025 0.000 0.800 81 L CB -0.495 41.527 42.059 -0.062 0.000 0.897 81 L HN 0.506 nan 8.230 nan 0.000 0.443 82 I N -1.077 119.368 120.570 -0.208 0.000 2.141 82 I HA -0.269 3.901 4.170 0.000 0.000 0.236 82 I C 2.569 178.629 176.117 -0.095 0.000 1.071 82 I CA 1.261 62.440 61.300 -0.202 0.000 1.345 82 I CB -0.582 37.206 38.000 -0.353 0.000 1.066 82 I HN 0.187 nan 8.210 nan 0.000 0.406 83 E N 1.380 121.528 120.200 -0.086 0.000 2.147 83 E HA -0.298 4.052 4.350 0.000 0.000 0.199 83 E C 2.021 178.618 176.600 -0.006 0.000 1.005 83 E CA 1.518 57.896 56.400 -0.038 0.000 0.810 83 E CB -0.058 29.623 29.700 -0.032 0.000 0.736 83 E HN 0.384 nan 8.360 nan 0.000 0.460 84 K N -0.512 119.898 120.400 0.017 0.000 2.439 84 K HA -0.081 4.239 4.320 0.000 0.000 0.197 84 K C 1.718 178.390 176.600 0.120 0.000 1.041 84 K CA 0.390 56.724 56.287 0.079 0.000 0.970 84 K CB 0.256 32.849 32.500 0.155 0.000 0.773 84 K HN 0.073 nan 8.250 nan 0.000 0.479 85 L N -2.196 119.065 121.223 0.062 0.000 2.641 85 L HA 0.222 4.562 4.340 0.000 0.000 0.207 85 L C 0.877 177.758 176.870 0.019 0.000 1.049 85 L CA 0.697 55.569 54.840 0.054 0.000 0.866 85 L CB 0.911 42.975 42.059 0.009 0.000 1.264 85 L HN 0.192 nan 8.230 nan 0.000 0.483 86 G N 0.846 109.641 108.800 -0.007 0.000 2.181 86 G HA2 -0.133 3.827 3.960 0.000 0.000 0.152 86 G HA3 -0.133 3.827 3.960 0.000 0.000 0.152 86 G C -0.172 174.721 174.900 -0.011 0.000 1.026 86 G CA 0.058 45.152 45.100 -0.009 0.000 0.699 86 G HN 0.197 nan 8.290 nan 0.000 0.497 87 I N -3.616 116.941 120.570 -0.022 0.000 3.076 87 I HA 0.866 5.036 4.170 0.000 0.000 0.313 87 I C 0.997 177.107 176.117 -0.012 0.000 1.053 87 I CA -2.225 59.067 61.300 -0.013 0.000 1.048 87 I CB 0.890 38.882 38.000 -0.014 0.000 1.264 87 I HN 0.161 nan 8.210 nan 0.000 0.498 88 R N 1.142 121.645 120.500 0.005 0.000 3.059 88 R HA -0.101 4.239 4.340 0.000 0.000 0.251 88 R C -0.383 175.923 176.300 0.009 0.000 0.886 88 R CA 0.958 57.067 56.100 0.015 0.000 0.634 88 R CB -1.578 28.741 30.300 0.033 0.000 1.282 88 R HN 1.316 nan 8.270 nan 0.000 0.487 89 G N 0.000 108.805 108.800 0.008 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.103 45.100 0.005 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925