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 1i4k_1_H DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.296 177.300 -0.006 0.000 0.000 3 P CA 0.000 63.097 63.100 -0.004 0.000 0.000 3 P CB 0.000 31.697 31.700 -0.006 0.000 0.000 4 R N 3.181 123.679 120.500 -0.004 0.000 2.638 4 R HA 0.092 4.432 4.340 -0.000 0.000 0.268 4 R C -1.271 175.019 176.300 -0.017 0.000 1.006 4 R CA -0.344 55.752 56.100 -0.007 0.000 1.088 4 R CB 0.245 30.544 30.300 -0.001 0.000 0.950 4 R HN 0.149 nan 8.270 nan 0.000 0.419 5 P HA -0.187 nan 4.420 nan 0.000 0.215 5 P C 0.818 178.076 177.300 -0.070 0.000 1.157 5 P CA 1.446 64.524 63.100 -0.038 0.000 0.868 5 P CB 0.056 31.739 31.700 -0.029 0.000 0.788 6 L N -0.700 120.484 121.223 -0.065 0.000 2.056 6 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 6 L C 2.067 178.890 176.870 -0.079 0.000 1.078 6 L CA 1.419 56.195 54.840 -0.107 0.000 0.749 6 L CB -0.900 41.144 42.059 -0.025 0.000 0.901 6 L HN -0.011 nan 8.230 nan 0.000 0.433 7 D N -0.267 120.124 120.400 -0.015 0.000 2.123 7 D HA -0.162 4.477 4.640 -0.000 0.000 0.196 7 D C 2.275 178.572 176.300 -0.006 0.000 0.992 7 D CA 1.246 55.255 54.000 0.015 0.000 0.833 7 D CB -0.051 40.758 40.800 0.015 0.000 0.954 7 D HN 0.150 nan 8.370 nan 0.000 0.455 8 V N 1.235 121.130 119.914 -0.032 0.000 2.427 8 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 8 V C 2.429 178.486 176.094 -0.062 0.000 1.051 8 V CA 0.825 63.104 62.300 -0.035 0.000 1.048 8 V CB -0.326 31.476 31.823 -0.035 0.000 0.666 8 V HN 0.119 nan 8.190 nan 0.000 0.456 9 L N 1.011 122.150 121.223 -0.141 0.000 2.131 9 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 9 L C 2.220 178.991 176.870 -0.165 0.000 1.092 9 L CA 1.837 56.531 54.840 -0.243 0.000 0.759 9 L CB -1.055 40.688 42.059 -0.526 0.000 0.903 9 L HN 0.374 nan 8.230 nan 0.000 0.435 10 N N -0.131 118.541 118.700 -0.047 0.000 2.381 10 N HA -0.208 4.532 4.740 -0.000 0.000 0.182 10 N C 1.882 177.461 175.510 0.115 0.000 1.025 10 N CA 0.831 53.998 53.050 0.195 0.000 0.888 10 N CB 0.091 38.717 38.487 0.231 0.000 0.965 10 N HN 0.279 nan 8.380 nan 0.000 0.438 11 R N 0.050 120.580 120.500 0.050 0.000 2.092 11 R HA 0.141 4.481 4.340 -0.000 0.000 0.231 11 R C 2.078 178.403 176.300 0.042 0.000 1.119 11 R CA 0.956 57.079 56.100 0.039 0.000 0.970 11 R CB -0.351 29.961 30.300 0.019 0.000 0.864 11 R HN 0.066 nan 8.270 nan 0.000 0.440 12 S N 0.533 116.255 115.700 0.038 0.000 2.603 12 S HA 0.105 4.574 4.470 -0.000 0.000 0.229 12 S C 0.302 174.939 174.600 0.062 0.000 0.972 12 S CA 0.008 58.233 58.200 0.041 0.000 0.935 12 S CB -0.268 62.949 63.200 0.029 0.000 0.769 12 S HN 0.162 nan 8.310 nan 0.000 0.536 13 L N 2.128 123.403 121.223 0.086 0.000 2.559 13 L HA -0.000 4.340 4.340 -0.000 0.000 0.282 13 L C 0.807 177.711 176.870 0.058 0.000 1.232 13 L CA 0.006 54.901 54.840 0.092 0.000 0.885 13 L CB 0.212 42.329 42.059 0.097 0.000 1.131 13 L HN 0.168 nan 8.230 nan 0.000 0.498 14 K N -0.308 120.122 120.400 0.051 0.000 3.472 14 K HA -0.159 4.161 4.320 -0.000 0.000 0.315 14 K C -0.105 176.516 176.600 0.035 0.000 1.320 14 K CA 0.826 57.135 56.287 0.037 0.000 0.962 14 K CB -1.900 30.618 32.500 0.029 0.000 1.251 14 K HN 0.608 nan 8.250 nan 0.000 0.443 15 S N 1.331 117.056 115.700 0.041 0.000 2.578 15 S HA 0.541 5.011 4.470 -0.000 0.000 0.301 15 S C -2.382 172.243 174.600 0.041 0.000 1.091 15 S CA -1.185 57.036 58.200 0.037 0.000 1.032 15 S CB 2.535 65.755 63.200 0.034 0.000 1.064 15 S HN -0.017 nan 8.310 nan 0.000 0.508 16 P HA 0.287 nan 4.420 nan 0.000 0.271 16 P C -0.646 176.683 177.300 0.049 0.000 1.216 16 P CA -0.201 62.925 63.100 0.043 0.000 0.776 16 P CB 0.762 32.484 31.700 0.038 0.000 0.881 17 V N 0.897 120.846 119.914 0.058 0.000 3.165 17 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 17 V C -0.850 175.292 176.094 0.080 0.000 1.267 17 V CA -1.197 61.144 62.300 0.068 0.000 1.067 17 V CB 2.025 33.888 31.823 0.066 0.000 1.082 17 V HN 0.319 nan 8.190 nan 0.000 0.451 18 I N 1.124 121.754 120.570 0.101 0.000 2.406 18 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 18 I C -1.068 175.097 176.117 0.080 0.000 0.999 18 I CA -0.951 60.413 61.300 0.106 0.000 1.124 18 I CB 2.087 40.181 38.000 0.157 0.000 1.289 18 I HN 0.469 nan 8.210 nan 0.000 0.441 19 V N 6.187 126.113 119.914 0.019 0.000 2.378 19 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 19 V C -0.163 175.810 176.094 -0.202 0.000 1.016 19 V CA -0.728 61.528 62.300 -0.073 0.000 0.840 19 V CB 1.690 33.512 31.823 -0.001 0.000 0.994 19 V HN 0.579 nan 8.190 nan 0.000 0.431 20 R N 4.594 124.761 120.500 -0.555 0.000 2.229 20 R HA 0.680 5.020 4.340 -0.000 0.000 0.328 20 R C -1.059 175.037 176.300 -0.339 0.000 1.009 20 R CA -0.173 55.560 56.100 -0.612 0.000 0.864 20 R CB 0.669 30.119 30.300 -1.418 0.000 1.085 20 R HN 0.709 nan 8.270 nan 0.000 0.453 21 L N 4.306 125.435 121.223 -0.156 0.000 2.331 21 L HA 0.490 4.829 4.340 -0.000 0.000 0.275 21 L C 0.164 176.999 176.870 -0.059 0.000 1.022 21 L CA -1.119 53.675 54.840 -0.076 0.000 0.812 21 L CB 1.631 43.688 42.059 -0.003 0.000 1.257 21 L HN 0.595 nan 8.230 nan 0.000 0.435 22 K N 0.901 121.279 120.400 -0.035 0.000 2.416 22 K HA 0.422 4.742 4.320 -0.000 0.000 0.283 22 K C 0.620 177.216 176.600 -0.007 0.000 1.037 22 K CA 0.400 56.677 56.287 -0.016 0.000 0.995 22 K CB 0.633 33.130 32.500 -0.005 0.000 0.938 22 K HN 0.859 nan 8.250 nan 0.000 0.475 23 G N 1.470 110.268 108.800 -0.004 0.000 2.421 23 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.188 23 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.188 23 G C 0.722 175.621 174.900 -0.002 0.000 1.001 23 G CA -0.119 44.981 45.100 0.000 0.000 0.693 23 G HN 1.448 nan 8.290 nan 0.000 0.479 24 G N -0.599 108.195 108.800 -0.009 0.000 2.352 24 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.204 24 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.204 24 G C 0.515 175.401 174.900 -0.023 0.000 1.004 24 G CA 0.492 45.585 45.100 -0.012 0.000 0.648 24 G HN 0.733 nan 8.290 nan 0.000 0.491 25 R N 1.520 122.012 120.500 -0.015 0.000 2.697 25 R HA 0.433 4.773 4.340 -0.000 0.000 0.265 25 R C 0.189 176.480 176.300 -0.014 0.000 1.009 25 R CA 0.701 56.795 56.100 -0.010 0.000 1.099 25 R CB 0.581 30.906 30.300 0.042 0.000 0.965 25 R HN 0.689 nan 8.270 nan 0.000 0.428 26 E N 1.245 121.422 120.200 -0.039 0.000 2.366 26 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 26 E C -1.607 174.947 176.600 -0.076 0.000 0.923 26 E CA -0.533 55.851 56.400 -0.026 0.000 0.761 26 E CB 1.277 30.938 29.700 -0.066 0.000 1.231 26 E HN 0.271 nan 8.360 nan 0.000 0.443 27 F N 1.492 121.407 119.950 -0.059 0.000 2.551 27 F HA 0.546 5.073 4.527 0.000 0.000 0.316 27 F C -0.197 175.590 175.800 -0.022 0.000 1.089 27 F CA -0.609 57.371 58.000 -0.033 0.000 0.915 27 F CB 2.115 41.097 39.000 -0.030 0.000 1.186 27 F HN 0.264 nan 8.300 nan 0.000 0.456 28 R N 1.962 122.536 120.500 0.123 0.000 2.409 28 R HA 0.766 5.105 4.340 -0.000 0.000 0.313 28 R C -0.566 175.800 176.300 0.111 0.000 0.953 28 R CA -0.897 55.257 56.100 0.091 0.000 0.849 28 R CB 1.841 32.162 30.300 0.035 0.000 1.171 28 R HN 0.866 nan 8.270 nan 0.000 0.458 29 G N 0.635 109.498 108.800 0.106 0.000 2.547 29 G HA2 0.151 4.111 3.960 -0.000 0.000 0.291 29 G HA3 0.151 4.111 3.960 -0.000 0.000 0.291 29 G C -1.054 173.888 174.900 0.070 0.000 1.471 29 G CA -0.611 44.543 45.100 0.091 0.000 0.798 29 G HN 0.267 nan 8.290 nan 0.000 0.504 30 T N 1.172 115.759 114.554 0.056 0.000 2.817 30 T HA 0.224 4.574 4.350 -0.000 0.000 0.295 30 T C 0.491 175.220 174.700 0.050 0.000 0.958 30 T CA 0.140 62.269 62.100 0.048 0.000 1.157 30 T CB 0.769 69.660 68.868 0.039 0.000 0.898 30 T HN 0.565 nan 8.240 nan 0.000 0.536 31 L N 4.066 125.322 121.223 0.055 0.000 2.485 31 L HA 0.219 4.559 4.340 -0.000 0.000 0.279 31 L C 0.902 177.812 176.870 0.067 0.000 1.124 31 L CA 0.294 55.173 54.840 0.065 0.000 0.888 31 L CB 0.258 42.363 42.059 0.077 0.000 1.217 31 L HN 0.591 nan 8.230 nan 0.000 0.464 32 D N 2.648 123.079 120.400 0.052 0.000 2.301 32 D HA 0.264 4.904 4.640 -0.000 0.000 0.206 32 D C 0.531 176.848 176.300 0.028 0.000 0.979 32 D CA 0.991 55.013 54.000 0.035 0.000 0.874 32 D CB 0.530 41.340 40.800 0.017 0.000 0.968 32 D HN 0.645 nan 8.370 nan 0.000 0.510 33 G N -1.494 107.335 108.800 0.050 0.000 2.559 33 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 33 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 33 G C -1.941 173.017 174.900 0.097 0.000 1.424 33 G CA -0.491 44.608 45.100 -0.001 0.000 0.786 33 G HN 0.165 nan 8.290 nan 0.000 0.485 34 Y N -0.958 119.338 120.300 -0.007 0.000 2.687 34 Y HA 0.693 5.243 4.550 -0.000 0.000 0.338 34 Y C -1.234 174.661 175.900 -0.008 0.000 1.189 34 Y CA -1.116 56.981 58.100 -0.006 0.000 1.097 34 Y CB 0.849 39.307 38.460 -0.003 0.000 1.342 34 Y HN 0.874 nan 8.280 nan 0.000 0.461 35 D N 1.094 121.592 120.400 0.165 0.000 2.846 35 D HA 0.443 5.083 4.640 -0.000 0.000 0.273 35 D C 0.775 177.149 176.300 0.123 0.000 1.145 35 D CA -0.630 53.404 54.000 0.058 0.000 1.091 35 D CB 0.784 41.580 40.800 -0.007 0.000 1.364 35 D HN 0.541 nan 8.370 nan 0.000 0.613 36 I N -0.355 120.196 120.570 -0.031 0.000 2.069 36 I HA -0.302 3.868 4.170 -0.000 0.000 0.237 36 I C 1.941 178.004 176.117 -0.090 0.000 1.053 36 I CA 1.361 62.591 61.300 -0.116 0.000 1.311 36 I CB -0.624 37.187 38.000 -0.315 0.000 1.030 36 I HN 0.385 nan 8.210 nan 0.000 0.398 37 H N 0.609 119.706 119.070 0.045 0.000 2.557 37 H HA -0.104 4.452 4.556 -0.000 0.000 0.287 37 H C 1.478 176.827 175.328 0.036 0.000 1.043 37 H CA 0.945 57.012 56.048 0.031 0.000 1.226 37 H CB -0.389 29.384 29.762 0.019 0.000 1.361 37 H HN 0.416 nan 8.280 nan 0.000 0.592 38 M N 0.331 120.016 119.600 0.142 0.000 2.879 38 M HA -0.213 4.267 4.480 -0.000 0.000 0.210 38 M C -1.012 175.352 176.300 0.107 0.000 0.550 38 M CA 0.014 55.383 55.300 0.115 0.000 0.732 38 M CB -0.757 31.876 32.600 0.055 0.000 2.662 38 M HN 0.140 nan 8.290 nan 0.000 0.516 39 N N 1.397 120.171 118.700 0.124 0.000 2.415 39 N HA 0.580 5.320 4.740 -0.000 0.000 0.248 39 N C -0.347 175.212 175.510 0.082 0.000 1.271 39 N CA 0.339 53.435 53.050 0.076 0.000 0.913 39 N CB 0.583 39.113 38.487 0.071 0.000 1.129 39 N HN 0.473 nan 8.380 nan 0.000 0.444 40 L N 0.041 121.283 121.223 0.032 0.000 2.309 40 L HA 0.636 4.976 4.340 -0.000 0.000 0.261 40 L C -0.614 176.254 176.870 -0.004 0.000 1.021 40 L CA -1.124 53.740 54.840 0.040 0.000 0.823 40 L CB 2.030 44.096 42.059 0.011 0.000 1.366 40 L HN 0.056 nan 8.230 nan 0.000 0.423 41 V N 2.479 122.402 119.914 0.014 0.000 2.588 41 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 41 V C -0.476 175.617 176.094 -0.001 0.000 1.042 41 V CA -0.409 61.885 62.300 -0.010 0.000 0.877 41 V CB 2.108 33.929 31.823 -0.002 0.000 0.996 41 V HN 0.457 nan 8.190 nan 0.000 0.425 42 L N 5.392 126.604 121.223 -0.019 0.000 2.381 42 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 42 L C -0.973 175.911 176.870 0.023 0.000 0.997 42 L CA -0.615 54.232 54.840 0.011 0.000 0.818 42 L CB 2.234 44.303 42.059 0.017 0.000 1.310 42 L HN 0.397 nan 8.230 nan 0.000 0.416 43 L N 1.498 122.742 121.223 0.036 0.000 2.329 43 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 43 L C -0.683 176.215 176.870 0.047 0.000 1.014 43 L CA -0.750 54.111 54.840 0.035 0.000 0.814 43 L CB 1.554 43.629 42.059 0.027 0.000 1.257 43 L HN 0.594 nan 8.230 nan 0.000 0.424 44 D N 1.647 122.075 120.400 0.047 0.000 2.904 44 D HA -0.115 4.525 4.640 -0.000 0.000 0.231 44 D C -0.309 176.030 176.300 0.066 0.000 1.185 44 D CA 1.126 55.155 54.000 0.049 0.000 0.783 44 D CB -0.340 40.481 40.800 0.035 0.000 0.961 44 D HN 0.700 nan 8.370 nan 0.000 0.409 45 A N 1.213 124.093 122.820 0.099 0.000 2.337 45 A HA 0.740 5.060 4.320 -0.000 0.000 0.331 45 A C 0.007 177.663 177.584 0.121 0.000 1.137 45 A CA -0.688 51.440 52.037 0.151 0.000 0.807 45 A CB 1.341 20.502 19.000 0.268 0.000 1.250 45 A HN 0.179 nan 8.150 nan 0.000 0.468 46 E N 0.698 120.928 120.200 0.050 0.000 2.234 46 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 46 E C -1.015 175.393 176.600 -0.321 0.000 0.877 46 E CA -0.533 55.819 56.400 -0.081 0.000 0.758 46 E CB 2.262 31.927 29.700 -0.058 0.000 1.170 46 E HN 0.720 nan 8.360 nan 0.000 0.415 47 E N 3.056 122.947 120.200 -0.515 0.000 2.331 47 E HA 0.338 4.688 4.350 -0.000 0.000 0.272 47 E C -0.843 175.501 176.600 -0.427 0.000 1.036 47 E CA -0.259 55.620 56.400 -0.869 0.000 0.864 47 E CB 0.727 29.950 29.700 -0.796 0.000 1.035 47 E HN 0.403 nan 8.360 nan 0.000 0.408 48 I N 3.155 123.500 120.570 -0.375 0.000 2.582 48 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 48 I C -0.915 175.118 176.117 -0.141 0.000 1.066 48 I CA -0.868 60.316 61.300 -0.194 0.000 1.053 48 I CB 2.078 39.996 38.000 -0.136 0.000 1.241 48 I HN 0.389 nan 8.210 nan 0.000 0.421 49 Q N 4.622 124.365 119.800 -0.095 0.000 2.275 49 Q HA 0.407 4.747 4.340 -0.000 0.000 0.266 49 Q C -0.855 175.120 176.000 -0.042 0.000 1.002 49 Q CA -0.462 55.304 55.803 -0.063 0.000 0.761 49 Q CB 1.120 29.823 28.738 -0.058 0.000 1.255 49 Q HN 0.549 nan 8.270 nan 0.000 0.446 50 N N 3.158 121.841 118.700 -0.028 0.000 2.780 50 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 50 N C 0.558 176.058 175.510 -0.017 0.000 1.102 50 N CA 1.523 54.563 53.050 -0.017 0.000 0.697 50 N CB -1.344 37.134 38.487 -0.016 0.000 1.028 50 N HN 1.085 nan 8.380 nan 0.000 0.554 51 G N -1.562 107.227 108.800 -0.019 0.000 2.257 51 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 51 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 51 G C -0.140 174.745 174.900 -0.024 0.000 0.984 51 G CA 0.891 45.982 45.100 -0.015 0.000 0.626 51 G HN 0.581 nan 8.290 nan 0.000 0.540 52 E N 0.011 120.192 120.200 -0.032 0.000 2.179 52 E HA 0.558 4.907 4.350 -0.000 0.000 0.275 52 E C 0.246 176.814 176.600 -0.054 0.000 0.945 52 E CA -0.930 55.449 56.400 -0.036 0.000 0.792 52 E CB 2.550 32.233 29.700 -0.028 0.000 1.125 52 E HN 0.100 nan 8.360 nan 0.000 0.397 53 V N 2.812 122.693 119.914 -0.056 0.000 2.843 53 V HA -0.020 4.100 4.120 -0.000 0.000 0.305 53 V C 0.977 177.027 176.094 -0.074 0.000 1.065 53 V CA 0.427 62.681 62.300 -0.076 0.000 1.116 53 V CB 1.188 32.974 31.823 -0.062 0.000 0.968 53 V HN 0.720 nan 8.190 nan 0.000 0.487 54 V N 2.003 121.858 119.914 -0.098 0.000 3.382 54 V HA 0.572 4.692 4.120 -0.000 0.000 0.296 54 V C 0.207 176.257 176.094 -0.073 0.000 1.529 54 V CA 0.066 62.319 62.300 -0.079 0.000 1.048 54 V CB -0.058 31.717 31.823 -0.080 0.000 0.878 54 V HN 0.892 nan 8.190 nan 0.000 0.442 55 R N 0.580 121.026 120.500 -0.089 0.000 3.197 55 R HA 0.359 4.699 4.340 -0.000 0.000 0.261 55 R C -1.924 174.342 176.300 -0.055 0.000 1.015 55 R CA -0.489 55.576 56.100 -0.059 0.000 0.949 55 R CB 1.367 31.642 30.300 -0.043 0.000 1.256 55 R HN 0.345 nan 8.270 nan 0.000 0.514 56 K N 2.204 122.595 120.400 -0.014 0.000 2.207 56 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 56 K C 0.486 177.112 176.600 0.043 0.000 0.941 56 K CA -0.450 55.843 56.287 0.010 0.000 0.825 56 K CB 2.392 34.897 32.500 0.008 0.000 1.119 56 K HN 0.443 nan 8.250 nan 0.000 0.430 57 V N -1.904 118.056 119.914 0.077 0.000 3.431 57 V HA 0.316 4.436 4.120 -0.000 0.000 0.255 57 V C 1.015 177.148 176.094 0.066 0.000 1.403 57 V CA 0.658 63.011 62.300 0.088 0.000 1.101 57 V CB 0.237 32.151 31.823 0.152 0.000 0.891 57 V HN 1.019 nan 8.190 nan 0.000 0.446 58 G N 1.358 110.197 108.800 0.065 0.000 2.267 58 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.257 58 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.257 58 G C 0.395 175.319 174.900 0.040 0.000 0.998 58 G CA 0.901 46.028 45.100 0.046 0.000 0.620 58 G HN 2.147 nan 8.290 nan 0.000 0.529 59 S N -2.420 113.307 115.700 0.044 0.000 2.608 59 S HA 0.679 5.149 4.470 -0.000 0.000 0.285 59 S C -1.252 173.353 174.600 0.007 0.000 1.108 59 S CA 0.373 58.586 58.200 0.021 0.000 0.858 59 S CB 1.843 65.049 63.200 0.010 0.000 1.077 59 S HN 2.016 nan 8.310 nan 0.000 0.450 60 V N 1.980 121.871 119.914 -0.038 0.000 2.915 60 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 60 V C -1.611 174.398 176.094 -0.142 0.000 1.445 60 V CA -0.411 61.828 62.300 -0.102 0.000 0.953 60 V CB 1.758 33.470 31.823 -0.185 0.000 1.140 60 V HN 1.183 nan 8.190 nan 0.000 0.440 61 V N 7.985 127.828 119.914 -0.118 0.000 2.383 61 V HA 0.531 4.651 4.120 -0.000 0.000 0.275 61 V C 0.145 176.155 176.094 -0.140 0.000 1.036 61 V CA -0.186 62.053 62.300 -0.101 0.000 0.889 61 V CB 1.368 33.156 31.823 -0.058 0.000 0.985 61 V HN 0.666 nan 8.190 nan 0.000 0.459 62 I N 5.629 126.109 120.570 -0.150 0.000 2.377 62 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 62 I C 0.555 176.625 176.117 -0.079 0.000 0.987 62 I CA -0.693 60.511 61.300 -0.160 0.000 1.185 62 I CB 1.198 39.065 38.000 -0.222 0.000 1.341 62 I HN 0.405 nan 8.210 nan 0.000 0.455 63 R N 3.759 124.220 120.500 -0.065 0.000 2.489 63 R HA 0.087 4.427 4.340 -0.000 0.000 0.287 63 R C 1.227 177.515 176.300 -0.021 0.000 1.053 63 R CA 0.134 56.213 56.100 -0.035 0.000 1.036 63 R CB 0.934 31.210 30.300 -0.040 0.000 0.966 63 R HN 0.958 nan 8.270 nan 0.000 0.432 64 G N 2.348 111.154 108.800 0.010 0.000 2.462 64 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 64 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 64 G C 1.073 175.979 174.900 0.010 0.000 1.121 64 G CA 0.398 45.511 45.100 0.023 0.000 0.758 64 G HN 0.664 nan 8.290 nan 0.000 0.559 65 D N 0.740 121.139 120.400 -0.001 0.000 2.182 65 D HA -0.148 4.491 4.640 -0.000 0.000 0.201 65 D C 2.543 178.838 176.300 -0.009 0.000 0.986 65 D CA 1.780 55.776 54.000 -0.006 0.000 0.847 65 D CB -0.055 40.733 40.800 -0.020 0.000 0.942 65 D HN 0.446 nan 8.370 nan 0.000 0.467 66 T N -1.920 112.624 114.554 -0.017 0.000 3.100 66 T HA 0.119 4.468 4.350 -0.000 0.000 0.253 66 T C 0.941 175.624 174.700 -0.028 0.000 1.118 66 T CA -0.285 61.804 62.100 -0.020 0.000 1.058 66 T CB 0.136 68.991 68.868 -0.022 0.000 0.953 66 T HN -0.191 nan 8.240 nan 0.000 0.515 67 V N 2.391 122.288 119.914 -0.028 0.000 2.555 67 V HA 0.183 4.302 4.120 -0.000 0.000 0.286 67 V C 1.442 177.516 176.094 -0.032 0.000 1.044 67 V CA -0.276 61.999 62.300 -0.042 0.000 1.026 67 V CB 1.291 33.096 31.823 -0.031 0.000 0.981 67 V HN 0.222 nan 8.190 nan 0.000 0.480 68 V N 4.731 124.599 119.914 -0.076 0.000 2.521 68 V HA 0.252 4.372 4.120 -0.000 0.000 0.239 68 V C 0.241 176.390 176.094 0.093 0.000 1.053 68 V CA 1.157 63.446 62.300 -0.018 0.000 1.073 68 V CB 0.018 31.802 31.823 -0.065 0.000 0.746 68 V HN 0.865 nan 8.190 nan 0.000 0.476 69 F N -2.327 117.627 119.950 0.007 0.000 2.741 69 F HA 0.803 5.330 4.527 -0.001 0.000 0.311 69 F C -1.532 174.269 175.800 0.001 0.000 1.149 69 F CA -1.564 56.435 58.000 -0.001 0.000 0.930 69 F CB 1.273 40.273 39.000 -0.001 0.000 1.312 69 F HN -0.303 nan 8.300 nan 0.000 0.450 70 V N 2.189 122.332 119.914 0.381 0.000 2.638 70 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 70 V C -0.945 175.299 176.094 0.251 0.000 1.052 70 V CA -0.168 62.278 62.300 0.242 0.000 0.885 70 V CB 1.688 33.557 31.823 0.076 0.000 0.999 70 V HN 1.173 nan 8.190 nan 0.000 0.424 71 S N 4.946 120.788 115.700 0.238 0.000 2.546 71 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 71 S C -3.235 171.426 174.600 0.102 0.000 1.140 71 S CA -1.487 56.793 58.200 0.134 0.000 0.920 71 S CB 2.733 65.993 63.200 0.100 0.000 1.083 71 S HN 0.501 nan 8.310 nan 0.000 0.476 72 P HA 0.336 nan 4.420 nan 0.000 0.271 72 P C 0.025 177.355 177.300 0.049 0.000 1.216 72 P CA -0.015 63.115 63.100 0.049 0.000 0.776 72 P CB 0.662 32.381 31.700 0.032 0.000 0.881 73 A N 0.000 122.849 122.820 0.049 0.000 0.000 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 73 A CA 0.000 52.063 52.037 0.044 0.000 0.000 73 A CB 0.000 19.026 19.000 0.044 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000