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_Y 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 0.000 177.295 177.300 -0.009 0.000 0.000 3 P CA 0.000 63.096 63.100 -0.007 0.000 0.000 3 P CB 0.000 31.695 31.700 -0.008 0.000 0.000 4 R N -0.074 120.419 120.500 -0.012 0.000 2.575 4 R HA 0.481 4.821 4.340 -0.000 0.000 0.293 4 R C -2.577 173.705 176.300 -0.029 0.000 0.983 4 R CA -1.790 54.300 56.100 -0.016 0.000 0.887 4 R CB 0.718 31.011 30.300 -0.012 0.000 1.184 4 R HN 0.088 nan 8.270 nan 0.000 0.445 5 P HA -0.195 nan 4.420 nan 0.000 0.218 5 P C 1.394 178.636 177.300 -0.096 0.000 1.154 5 P CA 1.048 64.119 63.100 -0.049 0.000 0.872 5 P CB 0.211 31.891 31.700 -0.034 0.000 0.790 6 L N -0.475 120.688 121.223 -0.100 0.000 2.127 6 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 6 L C 1.756 178.498 176.870 -0.214 0.000 1.089 6 L CA 1.922 56.652 54.840 -0.183 0.000 0.757 6 L CB -1.627 40.390 42.059 -0.069 0.000 0.899 6 L HN 0.119 nan 8.230 nan 0.000 0.434 7 D N -0.376 119.964 120.400 -0.099 0.000 2.183 7 D HA -0.091 4.548 4.640 -0.000 0.000 0.203 7 D C 2.255 178.508 176.300 -0.078 0.000 0.969 7 D CA 0.782 54.745 54.000 -0.061 0.000 0.842 7 D CB 0.360 41.147 40.800 -0.022 0.000 0.957 7 D HN 0.189 nan 8.370 nan 0.000 0.484 8 V N 1.160 121.019 119.914 -0.091 0.000 2.809 8 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 8 V C 2.479 178.505 176.094 -0.114 0.000 1.080 8 V CA 0.676 62.932 62.300 -0.074 0.000 1.102 8 V CB -0.184 31.607 31.823 -0.053 0.000 0.705 8 V HN 0.192 nan 8.190 nan 0.000 0.475 9 L N 0.169 121.251 121.223 -0.235 0.000 2.131 9 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 9 L C 2.484 179.182 176.870 -0.285 0.000 1.087 9 L CA 1.256 55.876 54.840 -0.368 0.000 0.767 9 L CB -0.522 41.071 42.059 -0.776 0.000 0.917 9 L HN 0.389 nan 8.230 nan 0.000 0.441 10 N N 0.991 119.562 118.700 -0.215 0.000 2.270 10 N HA -0.189 4.551 4.740 -0.000 0.000 0.181 10 N C 1.757 177.302 175.510 0.059 0.000 1.016 10 N CA 0.797 53.908 53.050 0.102 0.000 0.870 10 N CB 0.087 38.675 38.487 0.168 0.000 0.979 10 N HN 0.193 nan 8.380 nan 0.000 0.431 11 R N -0.007 120.494 120.500 0.001 0.000 2.328 11 R HA 0.087 4.427 4.340 -0.000 0.000 0.206 11 R C 0.594 176.901 176.300 0.011 0.000 0.990 11 R CA 0.329 56.434 56.100 0.008 0.000 1.085 11 R CB -0.044 30.253 30.300 -0.006 0.000 0.998 11 R HN -0.036 nan 8.270 nan 0.000 0.484 12 S N -0.402 115.309 115.700 0.017 0.000 2.893 12 S HA 0.287 4.757 4.470 -0.000 0.000 0.258 12 S C -0.009 174.618 174.600 0.046 0.000 1.034 12 S CA -0.572 57.642 58.200 0.023 0.000 1.167 12 S CB 0.317 63.522 63.200 0.008 0.000 1.137 12 S HN 0.178 nan 8.310 nan 0.000 0.650 13 L N 2.612 123.877 121.223 0.071 0.000 2.525 13 L HA 0.211 4.550 4.340 -0.000 0.000 0.278 13 L C 0.712 177.614 176.870 0.052 0.000 1.218 13 L CA 0.375 55.265 54.840 0.083 0.000 0.878 13 L CB 0.099 42.218 42.059 0.101 0.000 1.127 13 L HN 0.334 nan 8.230 nan 0.000 0.492 14 K N 0.281 120.709 120.400 0.046 0.000 3.281 14 K HA -0.154 4.166 4.320 -0.000 0.000 0.295 14 K C -0.285 176.334 176.600 0.031 0.000 1.233 14 K CA 0.442 56.749 56.287 0.033 0.000 0.866 14 K CB -1.437 31.079 32.500 0.028 0.000 1.265 14 K HN 0.629 nan 8.250 nan 0.000 0.482 15 S N 0.127 115.848 115.700 0.034 0.000 2.634 15 S HA 0.565 5.035 4.470 -0.000 0.000 0.296 15 S C -2.624 171.996 174.600 0.032 0.000 1.104 15 S CA -1.288 56.930 58.200 0.030 0.000 0.920 15 S CB 2.235 65.452 63.200 0.028 0.000 1.111 15 S HN -0.016 nan 8.310 nan 0.000 0.493 16 P HA 0.365 nan 4.420 nan 0.000 0.280 16 P C -1.027 176.296 177.300 0.038 0.000 1.244 16 P CA -0.299 62.821 63.100 0.034 0.000 0.784 16 P CB 0.783 32.501 31.700 0.031 0.000 0.913 17 V N 1.196 121.135 119.914 0.042 0.000 3.049 17 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 17 V C -0.512 175.610 176.094 0.047 0.000 1.148 17 V CA -1.148 61.179 62.300 0.044 0.000 0.990 17 V CB 2.185 34.028 31.823 0.033 0.000 1.039 17 V HN 0.308 nan 8.190 nan 0.000 0.430 18 I N 2.668 123.269 120.570 0.052 0.000 2.354 18 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 18 I C -0.783 175.292 176.117 -0.069 0.000 0.989 18 I CA -0.889 60.434 61.300 0.039 0.000 1.188 18 I CB 1.907 39.968 38.000 0.102 0.000 1.342 18 I HN 0.438 nan 8.210 nan 0.000 0.457 19 V N 6.757 126.604 119.914 -0.112 0.000 2.487 19 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 19 V C -0.108 175.808 176.094 -0.296 0.000 1.028 19 V CA -0.715 61.427 62.300 -0.264 0.000 0.860 19 V CB 2.036 33.787 31.823 -0.120 0.000 0.991 19 V HN 0.707 nan 8.190 nan 0.000 0.427 20 R N 5.166 125.299 120.500 -0.611 0.000 2.343 20 R HA 0.701 5.040 4.340 -0.000 0.000 0.320 20 R C -1.167 175.019 176.300 -0.190 0.000 0.956 20 R CA -0.539 55.352 56.100 -0.349 0.000 0.836 20 R CB 0.985 31.076 30.300 -0.349 0.000 1.151 20 R HN 0.705 nan 8.270 nan 0.000 0.450 21 L N 2.726 123.920 121.223 -0.049 0.000 2.472 21 L HA 0.457 4.796 4.340 -0.000 0.000 0.256 21 L C 0.347 177.224 176.870 0.012 0.000 1.111 21 L CA -1.083 53.748 54.840 -0.014 0.000 0.800 21 L CB 0.734 42.810 42.059 0.029 0.000 1.286 21 L HN 0.506 nan 8.230 nan 0.000 0.479 22 K N 0.335 120.745 120.400 0.016 0.000 2.270 22 K HA 0.345 4.665 4.320 -0.000 0.000 0.276 22 K C 0.601 177.218 176.600 0.029 0.000 1.023 22 K CA 0.571 56.873 56.287 0.026 0.000 0.955 22 K CB 0.769 33.281 32.500 0.020 0.000 0.975 22 K HN 0.881 nan 8.250 nan 0.000 0.471 23 G N 0.986 109.805 108.800 0.031 0.000 2.179 23 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 23 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 23 G C 0.756 175.673 174.900 0.030 0.000 0.990 23 G CA 0.186 45.303 45.100 0.028 0.000 0.646 23 G HN 1.089 nan 8.290 nan 0.000 0.517 24 G N -0.346 108.476 108.800 0.037 0.000 2.317 24 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 24 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 24 G C 0.550 175.470 174.900 0.034 0.000 1.042 24 G CA 0.985 46.108 45.100 0.039 0.000 0.623 24 G HN 1.345 nan 8.290 nan 0.000 0.509 25 R N 1.745 122.265 120.500 0.033 0.000 2.644 25 R HA 0.305 4.645 4.340 -0.000 0.000 0.265 25 R C -0.042 176.285 176.300 0.046 0.000 0.985 25 R CA 1.174 57.294 56.100 0.035 0.000 1.097 25 R CB 0.077 30.419 30.300 0.070 0.000 0.931 25 R HN 0.540 nan 8.270 nan 0.000 0.419 26 E N 1.847 122.056 120.200 0.016 0.000 2.367 26 E HA 0.391 4.741 4.350 -0.000 0.000 0.273 26 E C -1.643 174.955 176.600 -0.003 0.000 0.903 26 E CA -0.750 55.665 56.400 0.025 0.000 0.764 26 E CB 1.364 31.061 29.700 -0.005 0.000 1.252 26 E HN 0.341 nan 8.360 nan 0.000 0.446 27 F N 0.855 120.765 119.950 -0.065 0.000 2.576 27 F HA 0.537 5.064 4.527 -0.000 0.000 0.313 27 F C -0.345 175.430 175.800 -0.041 0.000 1.078 27 F CA -0.589 57.382 58.000 -0.048 0.000 0.921 27 F CB 2.014 40.984 39.000 -0.051 0.000 1.232 27 F HN 0.178 nan 8.300 nan 0.000 0.459 28 R N 1.550 122.132 120.500 0.138 0.000 2.575 28 R HA 0.795 5.135 4.340 -0.000 0.000 0.293 28 R C -0.621 175.745 176.300 0.110 0.000 0.983 28 R CA -0.975 55.178 56.100 0.089 0.000 0.887 28 R CB 2.099 32.416 30.300 0.028 0.000 1.184 28 R HN 0.888 nan 8.270 nan 0.000 0.445 29 G N 0.307 109.161 108.800 0.090 0.000 2.342 29 G HA2 0.153 4.113 3.960 -0.000 0.000 0.297 29 G HA3 0.153 4.113 3.960 -0.000 0.000 0.297 29 G C -1.380 173.554 174.900 0.056 0.000 1.313 29 G CA -0.597 44.550 45.100 0.079 0.000 0.830 29 G HN 0.299 nan 8.290 nan 0.000 0.506 30 T N 1.456 116.038 114.554 0.048 0.000 2.728 30 T HA 0.374 4.723 4.350 -0.000 0.000 0.296 30 T C 0.237 174.961 174.700 0.040 0.000 0.940 30 T CA -0.212 61.911 62.100 0.039 0.000 1.013 30 T CB 1.108 69.996 68.868 0.033 0.000 0.912 30 T HN 0.660 nan 8.240 nan 0.000 0.484 31 L N 4.064 125.313 121.223 0.043 0.000 2.742 31 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 31 L C 0.711 177.617 176.870 0.060 0.000 1.141 31 L CA 0.478 55.351 54.840 0.054 0.000 0.987 31 L CB -0.190 41.906 42.059 0.062 0.000 1.319 31 L HN 0.601 nan 8.230 nan 0.000 0.478 32 D N 2.736 123.165 120.400 0.048 0.000 2.398 32 D HA 0.371 5.010 4.640 -0.000 0.000 0.210 32 D C 0.280 176.593 176.300 0.022 0.000 1.094 32 D CA 0.635 54.655 54.000 0.033 0.000 0.839 32 D CB 0.480 41.290 40.800 0.017 0.000 0.963 32 D HN 0.696 nan 8.370 nan 0.000 0.506 33 G N -0.595 108.235 108.800 0.051 0.000 2.387 33 G HA2 0.447 4.407 3.960 -0.000 0.000 0.294 33 G HA3 0.447 4.407 3.960 -0.000 0.000 0.294 33 G C -1.867 173.088 174.900 0.092 0.000 1.509 33 G CA -0.555 44.544 45.100 -0.002 0.000 0.806 33 G HN 0.174 nan 8.290 nan 0.000 0.546 34 Y N -0.851 119.442 120.300 -0.012 0.000 2.741 34 Y HA 0.794 5.344 4.550 -0.000 0.000 0.339 34 Y C -1.364 174.530 175.900 -0.010 0.000 1.226 34 Y CA -0.956 57.136 58.100 -0.012 0.000 1.072 34 Y CB 1.214 39.667 38.460 -0.011 0.000 1.331 34 Y HN 0.936 nan 8.280 nan 0.000 0.453 35 D N 0.060 120.572 120.400 0.186 0.000 2.664 35 D HA 0.341 4.981 4.640 -0.000 0.000 0.292 35 D C 0.192 176.573 176.300 0.134 0.000 1.214 35 D CA -0.686 53.359 54.000 0.076 0.000 0.932 35 D CB 0.772 41.579 40.800 0.012 0.000 1.420 35 D HN 0.430 nan 8.370 nan 0.000 0.471 36 I N 0.167 120.729 120.570 -0.014 0.000 2.143 36 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 36 I C 2.051 178.102 176.117 -0.109 0.000 1.068 36 I CA 1.630 62.865 61.300 -0.107 0.000 1.326 36 I CB -0.904 36.927 38.000 -0.282 0.000 1.028 36 I HN 0.477 nan 8.210 nan 0.000 0.412 37 H N -0.026 119.071 119.070 0.044 0.000 2.545 37 H HA 0.054 4.610 4.556 -0.000 0.000 0.282 37 H C 1.212 176.557 175.328 0.029 0.000 1.020 37 H CA 0.987 57.051 56.048 0.028 0.000 1.243 37 H CB -0.045 29.726 29.762 0.015 0.000 1.377 37 H HN 0.368 nan 8.280 nan 0.000 0.581 38 M N -0.143 119.543 119.600 0.143 0.000 3.041 38 M HA -0.181 4.298 4.480 -0.000 0.000 0.226 38 M C -0.667 175.686 176.300 0.088 0.000 0.538 38 M CA 0.045 55.405 55.300 0.100 0.000 0.850 38 M CB -1.427 31.206 32.600 0.056 0.000 3.032 38 M HN 0.172 nan 8.290 nan 0.000 0.366 39 N N 1.659 120.425 118.700 0.110 0.000 2.508 39 N HA 0.609 5.349 4.740 -0.000 0.000 0.264 39 N C -0.212 175.333 175.510 0.057 0.000 1.216 39 N CA 0.324 53.409 53.050 0.057 0.000 0.943 39 N CB 0.773 39.295 38.487 0.057 0.000 1.113 39 N HN 0.413 nan 8.380 nan 0.000 0.447 40 L N 0.394 121.619 121.223 0.005 0.000 2.323 40 L HA 0.643 4.983 4.340 -0.000 0.000 0.265 40 L C -0.487 176.366 176.870 -0.030 0.000 1.012 40 L CA -1.138 53.707 54.840 0.008 0.000 0.820 40 L CB 1.954 43.997 42.059 -0.027 0.000 1.334 40 L HN 0.030 nan 8.230 nan 0.000 0.427 41 V N 3.060 122.969 119.914 -0.008 0.000 2.447 41 V HA 0.442 4.562 4.120 -0.000 0.000 0.292 41 V C -0.286 175.801 176.094 -0.011 0.000 1.021 41 V CA -0.295 61.990 62.300 -0.024 0.000 0.850 41 V CB 1.902 33.716 31.823 -0.015 0.000 1.005 41 V HN 0.482 nan 8.190 nan 0.000 0.426 42 L N 5.665 126.873 121.223 -0.025 0.000 2.317 42 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 42 L C -0.685 176.201 176.870 0.025 0.000 1.024 42 L CA -0.578 54.267 54.840 0.009 0.000 0.810 42 L CB 2.004 44.075 42.059 0.021 0.000 1.240 42 L HN 0.404 nan 8.230 nan 0.000 0.427 43 L N 2.438 123.682 121.223 0.034 0.000 2.334 43 L HA 0.360 4.700 4.340 -0.000 0.000 0.276 43 L C 0.191 177.087 176.870 0.044 0.000 1.014 43 L CA -0.529 54.331 54.840 0.034 0.000 0.815 43 L CB 1.478 43.551 42.059 0.024 0.000 1.268 43 L HN 0.712 nan 8.230 nan 0.000 0.428 44 D N 2.176 122.602 120.400 0.043 0.000 2.697 44 D HA -0.167 4.473 4.640 -0.000 0.000 0.238 44 D C -0.448 175.885 176.300 0.056 0.000 1.152 44 D CA 0.762 54.787 54.000 0.041 0.000 0.666 44 D CB -0.036 40.782 40.800 0.030 0.000 1.037 44 D HN 0.668 nan 8.370 nan 0.000 0.423 45 A N 1.516 124.387 122.820 0.086 0.000 2.281 45 A HA 0.695 5.014 4.320 -0.000 0.000 0.329 45 A C 0.190 177.826 177.584 0.086 0.000 1.122 45 A CA -0.216 51.898 52.037 0.129 0.000 0.850 45 A CB 1.037 20.189 19.000 0.253 0.000 1.207 45 A HN 0.382 nan 8.150 nan 0.000 0.495 46 E N 0.731 120.943 120.200 0.021 0.000 2.256 46 E HA 0.454 4.804 4.350 -0.000 0.000 0.268 46 E C -0.986 175.398 176.600 -0.361 0.000 0.877 46 E CA -0.641 55.693 56.400 -0.109 0.000 0.757 46 E CB 1.626 31.281 29.700 -0.076 0.000 1.183 46 E HN 0.612 nan 8.360 nan 0.000 0.418 47 E N 3.876 123.738 120.200 -0.564 0.000 2.229 47 E HA 0.287 4.637 4.350 -0.000 0.000 0.283 47 E C -1.009 175.311 176.600 -0.467 0.000 1.030 47 E CA -0.640 55.182 56.400 -0.963 0.000 0.836 47 E CB 0.704 29.851 29.700 -0.922 0.000 1.068 47 E HN 0.466 nan 8.360 nan 0.000 0.401 48 I N 3.438 123.777 120.570 -0.386 0.000 2.493 48 I HA 0.230 4.400 4.170 -0.000 0.000 0.298 48 I C -0.328 175.709 176.117 -0.133 0.000 0.998 48 I CA -0.334 60.852 61.300 -0.190 0.000 1.137 48 I CB 1.941 39.870 38.000 -0.119 0.000 1.310 48 I HN 0.473 nan 8.210 nan 0.000 0.445 49 Q N 5.100 124.850 119.800 -0.083 0.000 2.444 49 Q HA 0.389 4.729 4.340 -0.000 0.000 0.251 49 Q C -1.320 174.663 176.000 -0.028 0.000 0.939 49 Q CA -0.747 55.028 55.803 -0.047 0.000 0.740 49 Q CB 1.432 30.144 28.738 -0.043 0.000 1.308 49 Q HN 0.585 nan 8.270 nan 0.000 0.461 50 N N 1.841 120.533 118.700 -0.014 0.000 2.522 50 N HA -0.219 4.521 4.740 -0.000 0.000 0.281 50 N C 0.554 176.058 175.510 -0.009 0.000 1.267 50 N CA 1.349 54.395 53.050 -0.006 0.000 0.675 50 N CB -0.680 37.804 38.487 -0.004 0.000 0.890 50 N HN 1.131 nan 8.380 nan 0.000 0.542 51 G N 0.447 109.244 108.800 -0.006 0.000 4.039 51 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.220 51 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.220 51 G C 0.011 174.901 174.900 -0.016 0.000 1.391 51 G CA 1.039 46.135 45.100 -0.007 0.000 0.920 51 G HN 0.675 nan 8.290 nan 0.000 0.599 52 E N -0.407 119.778 120.200 -0.024 0.000 2.355 52 E HA 0.588 4.938 4.350 -0.000 0.000 0.261 52 E C 0.569 177.137 176.600 -0.053 0.000 0.943 52 E CA -0.463 55.917 56.400 -0.033 0.000 0.806 52 E CB 2.185 31.869 29.700 -0.026 0.000 1.286 52 E HN 0.326 nan 8.360 nan 0.000 0.424 53 V N 1.058 120.936 119.914 -0.060 0.000 3.230 53 V HA -0.083 4.037 4.120 -0.000 0.000 0.302 53 V C 0.885 176.931 176.094 -0.080 0.000 1.158 53 V CA 0.516 62.766 62.300 -0.083 0.000 1.279 53 V CB 0.964 32.746 31.823 -0.068 0.000 0.983 53 V HN 0.621 nan 8.190 nan 0.000 0.506 54 V N 2.492 122.344 119.914 -0.103 0.000 3.332 54 V HA 0.272 4.392 4.120 -0.000 0.000 0.263 54 V C 0.251 176.299 176.094 -0.077 0.000 1.562 54 V CA 0.868 63.118 62.300 -0.083 0.000 1.040 54 V CB 0.507 32.275 31.823 -0.093 0.000 0.857 54 V HN 1.097 nan 8.190 nan 0.000 0.428 55 R N -0.237 120.202 120.500 -0.101 0.000 2.789 55 R HA 0.508 4.848 4.340 -0.000 0.000 0.279 55 R C -1.894 174.355 176.300 -0.084 0.000 1.010 55 R CA -0.895 55.162 56.100 -0.073 0.000 0.855 55 R CB 1.124 31.393 30.300 -0.052 0.000 1.312 55 R HN -0.090 nan 8.270 nan 0.000 0.479 56 K N 1.538 121.913 120.400 -0.041 0.000 2.790 56 K HA 0.261 4.581 4.320 -0.000 0.000 0.253 56 K C -0.872 175.736 176.600 0.014 0.000 1.082 56 K CA -0.590 55.683 56.287 -0.023 0.000 1.067 56 K CB 2.124 34.610 32.500 -0.022 0.000 1.284 56 K HN 0.486 nan 8.250 nan 0.000 0.529 57 V N -1.124 118.820 119.914 0.050 0.000 2.837 57 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 57 V C 1.175 177.311 176.094 0.071 0.000 1.059 57 V CA -0.342 61.997 62.300 0.065 0.000 1.004 57 V CB 1.367 33.247 31.823 0.094 0.000 1.045 57 V HN 0.618 nan 8.190 nan 0.000 0.465 58 G N 2.123 110.954 108.800 0.051 0.000 2.707 58 G HA2 0.050 4.010 3.960 -0.000 0.000 0.192 58 G HA3 0.050 4.010 3.960 -0.000 0.000 0.192 58 G C 0.686 175.617 174.900 0.052 0.000 1.471 58 G CA 0.668 45.794 45.100 0.044 0.000 0.865 58 G HN 1.325 nan 8.290 nan 0.000 0.529 59 S N -1.189 114.532 115.700 0.035 0.000 2.592 59 S HA 0.531 5.001 4.470 -0.000 0.000 0.271 59 S C -0.719 173.892 174.600 0.018 0.000 1.326 59 S CA -0.649 57.565 58.200 0.023 0.000 1.024 59 S CB 1.942 65.147 63.200 0.008 0.000 0.921 59 S HN 0.537 nan 8.310 nan 0.000 0.527 60 V N 2.679 122.585 119.914 -0.014 0.000 2.559 60 V HA 0.251 4.371 4.120 -0.000 0.000 0.289 60 V C -0.631 175.386 176.094 -0.128 0.000 1.036 60 V CA -0.809 61.446 62.300 -0.074 0.000 0.887 60 V CB 1.693 33.439 31.823 -0.128 0.000 1.022 60 V HN 0.864 nan 8.190 nan 0.000 0.442 61 V N 6.608 126.462 119.914 -0.101 0.000 2.427 61 V HA 0.411 4.531 4.120 -0.000 0.000 0.268 61 V C 0.109 176.119 176.094 -0.139 0.000 1.046 61 V CA 0.044 62.287 62.300 -0.095 0.000 0.970 61 V CB 0.999 32.788 31.823 -0.058 0.000 1.001 61 V HN 0.647 nan 8.190 nan 0.000 0.476 62 I N 5.577 126.048 120.570 -0.164 0.000 2.377 62 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 62 I C 0.565 176.619 176.117 -0.105 0.000 0.987 62 I CA -0.743 60.444 61.300 -0.188 0.000 1.185 62 I CB 1.282 39.113 38.000 -0.282 0.000 1.341 62 I HN 0.415 nan 8.210 nan 0.000 0.455 63 R N 3.572 124.021 120.500 -0.086 0.000 2.489 63 R HA 0.094 4.434 4.340 -0.000 0.000 0.287 63 R C 1.210 177.485 176.300 -0.041 0.000 1.053 63 R CA 0.181 56.248 56.100 -0.055 0.000 1.036 63 R CB 0.955 31.222 30.300 -0.055 0.000 0.966 63 R HN 0.965 nan 8.270 nan 0.000 0.432 64 G N 2.383 111.178 108.800 -0.009 0.000 2.442 64 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 64 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 64 G C 1.122 176.021 174.900 -0.002 0.000 1.141 64 G CA 0.905 46.010 45.100 0.009 0.000 0.763 64 G HN 0.667 nan 8.290 nan 0.000 0.554 65 D N 0.817 121.211 120.400 -0.010 0.000 2.170 65 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 65 D C 2.649 178.943 176.300 -0.010 0.000 1.004 65 D CA 2.314 56.307 54.000 -0.011 0.000 0.860 65 D CB -0.523 40.262 40.800 -0.026 0.000 0.931 65 D HN 0.411 nan 8.370 nan 0.000 0.448 66 T N -2.489 112.053 114.554 -0.021 0.000 3.081 66 T HA 0.124 4.474 4.350 -0.000 0.000 0.255 66 T C 0.876 175.561 174.700 -0.025 0.000 1.113 66 T CA -0.150 61.939 62.100 -0.019 0.000 1.082 66 T CB -0.256 68.597 68.868 -0.024 0.000 0.939 66 T HN -0.096 nan 8.240 nan 0.000 0.506 67 V N 2.480 122.373 119.914 -0.035 0.000 2.555 67 V HA 0.160 4.280 4.120 -0.000 0.000 0.286 67 V C 1.530 177.610 176.094 -0.024 0.000 1.044 67 V CA -0.270 61.996 62.300 -0.056 0.000 1.026 67 V CB 1.280 33.065 31.823 -0.063 0.000 0.981 67 V HN 0.220 nan 8.190 nan 0.000 0.480 68 V N 4.884 124.775 119.914 -0.037 0.000 2.825 68 V HA 0.242 4.362 4.120 -0.000 0.000 0.246 68 V C 0.250 176.455 176.094 0.185 0.000 1.068 68 V CA 1.209 63.554 62.300 0.075 0.000 1.088 68 V CB -0.365 31.541 31.823 0.138 0.000 0.733 68 V HN 0.908 nan 8.190 nan 0.000 0.468 69 F N -3.068 116.888 119.950 0.011 0.000 2.829 69 F HA 0.691 5.218 4.527 -0.000 0.000 0.319 69 F C -1.754 174.050 175.800 0.007 0.000 1.153 69 F CA -1.424 56.579 58.000 0.005 0.000 0.912 69 F CB 0.915 39.917 39.000 0.004 0.000 1.292 69 F HN -0.345 nan 8.300 nan 0.000 0.447 70 V N 1.828 121.831 119.914 0.148 0.000 2.876 70 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 70 V C -0.873 175.382 176.094 0.269 0.000 1.085 70 V CA -0.155 62.173 62.300 0.048 0.000 0.945 70 V CB 1.919 33.739 31.823 -0.006 0.000 1.017 70 V HN 1.278 nan 8.190 nan 0.000 0.428 71 S N 3.168 118.993 115.700 0.208 0.000 2.535 71 S HA 0.693 5.162 4.470 -0.000 0.000 0.272 71 S C -3.319 171.347 174.600 0.110 0.000 1.149 71 S CA -1.294 57.018 58.200 0.186 0.000 0.888 71 S CB 2.630 65.989 63.200 0.265 0.000 1.110 71 S HN 0.548 nan 8.310 nan 0.000 0.463 72 P HA 0.426 nan 4.420 nan 0.000 0.271 72 P C -0.170 177.163 177.300 0.054 0.000 1.218 72 P CA -0.115 63.015 63.100 0.051 0.000 0.780 72 P CB 0.832 32.553 31.700 0.035 0.000 0.901 73 A N 0.000 122.848 122.820 0.046 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 0.043 0.000 0.000 73 A CB 0.000 19.024 19.000 0.040 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000