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 1uad_1_C DATA FIRST_RESID 4 DATA SEQUENCE SRQPPLVTGI SPNEGIPWTK VTIRGENLGT GPTDLIGLTI CGHNCLLTAE DATA SEQUENCE WMSASKIVCR VGQAKNDKGD IIVTTKSGGR GTSTVSFKLL KP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 0.000 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 5 R N 1.853 122.354 120.500 0.002 0.000 2.668 5 R HA 0.508 4.848 4.340 -0.000 0.000 0.268 5 R C 0.128 176.434 176.300 0.010 0.000 1.232 5 R CA -0.154 55.951 56.100 0.008 0.000 1.166 5 R CB -0.555 29.754 30.300 0.014 0.000 1.179 5 R HN 0.651 nan 8.270 nan 0.000 0.606 6 Q N 0.578 120.386 119.800 0.014 0.000 2.256 6 Q HA 0.310 4.650 4.340 -0.000 0.000 0.232 6 Q C -2.052 173.958 176.000 0.016 0.000 0.965 6 Q CA -1.680 54.131 55.803 0.013 0.000 0.908 6 Q CB 0.309 29.055 28.738 0.014 0.000 1.209 6 Q HN 0.242 nan 8.270 nan 0.000 0.489 7 P HA 0.052 nan 4.420 nan 0.000 0.269 7 P C -2.491 174.821 177.300 0.020 0.000 1.215 7 P CA -0.904 62.204 63.100 0.015 0.000 0.780 7 P CB -0.080 31.627 31.700 0.011 0.000 0.898 8 P HA 0.157 nan 4.420 nan 0.000 0.271 8 P C -0.997 176.316 177.300 0.022 0.000 1.216 8 P CA 0.234 63.351 63.100 0.029 0.000 0.776 8 P CB 0.342 32.062 31.700 0.033 0.000 0.881 9 L N 4.738 125.973 121.223 0.021 0.000 2.415 9 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 9 L C -1.188 175.690 176.870 0.013 0.000 0.984 9 L CA -0.547 54.302 54.840 0.015 0.000 0.853 9 L CB 1.510 43.577 42.059 0.013 0.000 1.215 9 L HN 0.004 nan 8.230 nan 0.000 0.419 10 V N 4.193 124.115 119.914 0.012 0.000 2.432 10 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 10 V C 1.179 177.279 176.094 0.010 0.000 1.046 10 V CA 0.584 62.889 62.300 0.009 0.000 0.945 10 V CB 0.999 32.828 31.823 0.010 0.000 0.992 10 V HN 0.915 nan 8.190 nan 0.000 0.471 11 T N 0.614 115.171 114.554 0.006 0.000 3.040 11 T HA 0.402 4.752 4.350 -0.000 0.000 0.266 11 T C 0.513 175.216 174.700 0.006 0.000 1.005 11 T CA 0.349 62.453 62.100 0.006 0.000 0.906 11 T CB 0.522 69.392 68.868 0.003 0.000 1.082 11 T HN 0.834 nan 8.240 nan 0.000 0.531 12 G N 0.797 109.601 108.800 0.006 0.000 2.706 12 G HA2 0.665 4.625 3.960 -0.000 0.000 0.297 12 G HA3 0.665 4.625 3.960 -0.000 0.000 0.297 12 G C -2.134 172.775 174.900 0.016 0.000 1.403 12 G CA -0.749 44.355 45.100 0.008 0.000 0.954 12 G HN 0.306 nan 8.290 nan 0.000 0.500 13 I N 0.863 121.453 120.570 0.033 0.000 2.548 13 I HA 0.716 4.886 4.170 -0.000 0.000 0.287 13 I C -0.729 175.430 176.117 0.071 0.000 1.103 13 I CA -0.649 60.688 61.300 0.061 0.000 1.049 13 I CB 2.294 40.368 38.000 0.123 0.000 1.232 13 I HN 0.457 nan 8.210 nan 0.000 0.429 14 S N 9.270 125.003 115.700 0.055 0.000 2.756 14 S HA 0.720 5.190 4.470 -0.000 0.000 0.303 14 S C -2.881 171.756 174.600 0.062 0.000 1.135 14 S CA -1.159 57.072 58.200 0.051 0.000 1.066 14 S CB 1.263 64.473 63.200 0.016 0.000 1.008 14 S HN 0.494 nan 8.310 nan 0.000 0.482 15 P HA 0.318 nan 4.420 nan 0.000 0.279 15 P C -0.136 177.288 177.300 0.207 0.000 1.276 15 P CA -0.469 62.703 63.100 0.120 0.000 0.801 15 P CB 0.560 32.321 31.700 0.102 0.000 1.127 16 N N -1.294 117.449 118.700 0.073 0.000 2.398 16 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 16 N C 0.064 175.312 175.510 -0.436 0.000 1.122 16 N CA 0.058 53.105 53.050 -0.004 0.000 0.866 16 N CB -0.093 38.372 38.487 -0.037 0.000 0.970 16 N HN 0.607 nan 8.380 nan 0.000 0.462 17 E N -2.811 117.106 120.200 -0.472 0.000 2.423 17 E HA 0.687 5.037 4.350 -0.000 0.000 0.280 17 E C -0.943 175.491 176.600 -0.277 0.000 1.030 17 E CA -1.325 54.573 56.400 -0.838 0.000 0.812 17 E CB 1.489 30.933 29.700 -0.426 0.000 1.313 17 E HN 0.050 nan 8.360 nan 0.000 0.456 18 G N 0.394 109.109 108.800 -0.141 0.000 2.340 18 G HA2 0.374 4.334 3.960 -0.000 0.000 0.298 18 G HA3 0.374 4.334 3.960 -0.000 0.000 0.298 18 G C -1.504 173.495 174.900 0.165 0.000 1.498 18 G CA -0.884 44.296 45.100 0.134 0.000 0.847 18 G HN 0.406 nan 8.290 nan 0.000 0.594 19 I N 1.376 122.019 120.570 0.122 0.000 3.004 19 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 19 I C -1.639 174.562 176.117 0.139 0.000 1.144 19 I CA -1.702 59.663 61.300 0.108 0.000 1.353 19 I CB 0.743 38.792 38.000 0.082 0.000 1.417 19 I HN 0.231 nan 8.210 nan 0.000 0.602 20 P HA -0.125 nan 4.420 nan 0.000 0.266 20 P C -0.223 177.218 177.300 0.235 0.000 1.193 20 P CA 0.349 63.532 63.100 0.139 0.000 0.770 20 P CB 0.138 31.909 31.700 0.117 0.000 0.836 21 W N -0.305 120.967 121.300 -0.046 0.000 3.456 21 W HA -0.204 4.456 4.660 -0.000 0.000 0.314 21 W C -0.833 175.675 176.519 -0.018 0.000 1.192 21 W CA 0.813 58.136 57.345 -0.038 0.000 0.654 21 W CB -1.927 27.517 29.460 -0.026 0.000 2.251 21 W HN 0.253 nan 8.180 nan 0.000 1.360 22 T N 1.774 116.304 114.554 -0.039 0.000 2.884 22 T HA 0.151 4.501 4.350 -0.000 0.000 0.298 22 T C 0.413 175.021 174.700 -0.154 0.000 0.998 22 T CA 0.048 62.134 62.100 -0.022 0.000 1.124 22 T CB 1.583 70.498 68.868 0.077 0.000 0.931 22 T HN 0.027 nan 8.240 nan 0.000 0.531 23 K N 3.258 123.596 120.400 -0.104 0.000 2.316 23 K HA 0.398 4.718 4.320 -0.000 0.000 0.289 23 K C -0.349 176.186 176.600 -0.109 0.000 1.070 23 K CA -0.546 55.660 56.287 -0.136 0.000 0.928 23 K CB 0.166 32.622 32.500 -0.074 0.000 1.039 23 K HN 0.480 nan 8.250 nan 0.000 0.480 24 V N 0.882 120.698 119.914 -0.163 0.000 2.628 24 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 24 V C -0.440 175.589 176.094 -0.108 0.000 1.045 24 V CA -0.712 61.511 62.300 -0.128 0.000 0.905 24 V CB 1.819 33.504 31.823 -0.230 0.000 0.997 24 V HN 0.626 nan 8.190 nan 0.000 0.436 25 T N 5.877 120.392 114.554 -0.065 0.000 2.767 25 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 25 T C -0.146 174.521 174.700 -0.055 0.000 0.973 25 T CA 0.012 62.074 62.100 -0.064 0.000 0.996 25 T CB 0.683 69.521 68.868 -0.050 0.000 0.927 25 T HN 0.631 nan 8.240 nan 0.000 0.456 26 I N 4.214 124.743 120.570 -0.067 0.000 2.336 26 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 26 I C 0.260 176.345 176.117 -0.053 0.000 0.991 26 I CA -0.952 60.317 61.300 -0.052 0.000 1.227 26 I CB 0.878 38.846 38.000 -0.055 0.000 1.366 26 I HN 0.245 nan 8.210 nan 0.000 0.466 27 R N 4.150 124.628 120.500 -0.037 0.000 2.778 27 R HA 0.893 5.233 4.340 -0.000 0.000 0.277 27 R C -0.003 176.282 176.300 -0.025 0.000 0.977 27 R CA -0.895 55.181 56.100 -0.040 0.000 0.950 27 R CB 1.854 32.134 30.300 -0.035 0.000 1.165 27 R HN 0.891 nan 8.270 nan 0.000 0.474 28 G N 0.411 109.196 108.800 -0.025 0.000 2.392 28 G HA2 0.212 4.172 3.960 -0.000 0.000 0.260 28 G HA3 0.212 4.172 3.960 -0.000 0.000 0.260 28 G C -1.668 173.229 174.900 -0.005 0.000 1.226 28 G CA -0.661 44.433 45.100 -0.010 0.000 0.913 28 G HN 0.352 nan 8.290 nan 0.000 0.483 29 E N 0.881 121.086 120.200 0.008 0.000 2.266 29 E HA 0.476 4.826 4.350 -0.000 0.000 0.268 29 E C -0.689 175.931 176.600 0.034 0.000 0.879 29 E CA -1.010 55.401 56.400 0.018 0.000 0.762 29 E CB 1.701 31.410 29.700 0.015 0.000 1.199 29 E HN 0.490 nan 8.360 nan 0.000 0.422 30 N N 2.186 120.916 118.700 0.050 0.000 2.738 30 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 30 N C 0.112 175.677 175.510 0.091 0.000 1.047 30 N CA 0.500 53.592 53.050 0.069 0.000 0.707 30 N CB -1.068 37.447 38.487 0.046 0.000 0.937 30 N HN 0.585 nan 8.380 nan 0.000 0.545 31 L N -0.816 120.480 121.223 0.123 0.000 2.627 31 L HA 0.244 4.584 4.340 -0.000 0.000 0.232 31 L C 1.277 178.332 176.870 0.307 0.000 1.150 31 L CA 0.426 55.360 54.840 0.156 0.000 0.917 31 L CB -0.262 41.854 42.059 0.095 0.000 1.104 31 L HN 0.470 nan 8.230 nan 0.000 0.445 32 G N -0.595 108.389 108.800 0.306 0.000 2.462 32 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.424 32 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.424 32 G C 0.296 175.324 174.900 0.213 0.000 1.573 32 G CA -0.183 45.054 45.100 0.229 0.000 0.913 32 G HN 0.039 nan 8.290 nan 0.000 0.672 33 T N -1.119 113.411 114.554 -0.041 0.000 3.148 33 T HA 0.534 4.884 4.350 -0.000 0.000 0.253 33 T C 1.277 175.783 174.700 -0.323 0.000 1.134 33 T CA 1.309 63.377 62.100 -0.054 0.000 1.051 33 T CB 0.468 69.302 68.868 -0.056 0.000 0.959 33 T HN 2.189 nan 8.240 nan 0.000 0.525 34 G N 0.713 108.989 108.800 -0.874 0.000 2.451 34 G HA2 0.462 4.422 3.960 -0.000 0.000 0.292 34 G HA3 0.462 4.422 3.960 -0.000 0.000 0.292 34 G C -2.752 171.136 174.900 -1.686 0.000 1.427 34 G CA -0.929 43.332 45.100 -1.398 0.000 0.792 34 G HN -0.241 nan 8.290 nan 0.000 0.498 35 P HA -0.062 nan 4.420 nan 0.000 0.216 35 P C 2.039 179.151 177.300 -0.313 0.000 1.150 35 P CA 2.584 65.403 63.100 -0.470 0.000 0.837 35 P CB 0.147 31.773 31.700 -0.122 0.000 0.786 36 T N -5.027 109.344 114.554 -0.304 0.000 3.113 36 T HA -0.011 4.339 4.350 -0.000 0.000 0.256 36 T C 1.474 176.062 174.700 -0.187 0.000 1.131 36 T CA 0.539 62.526 62.100 -0.188 0.000 1.074 36 T CB -0.753 68.028 68.868 -0.145 0.000 0.944 36 T HN -0.065 nan 8.240 nan 0.000 0.516 37 D N 0.353 120.587 120.400 -0.277 0.000 2.277 37 D HA 0.047 4.687 4.640 -0.000 0.000 0.208 37 D C 0.421 176.647 176.300 -0.123 0.000 0.962 37 D CA 0.001 53.880 54.000 -0.202 0.000 0.865 37 D CB -0.283 40.364 40.800 -0.255 0.000 0.939 37 D HN 0.335 nan 8.370 nan 0.000 0.510 38 L N 1.557 122.711 121.223 -0.115 0.000 2.315 38 L HA 0.228 4.568 4.340 -0.000 0.000 0.283 38 L C 0.671 177.526 176.870 -0.024 0.000 1.089 38 L CA 0.274 55.097 54.840 -0.028 0.000 0.833 38 L CB 0.427 42.506 42.059 0.033 0.000 1.170 38 L HN 0.179 nan 8.230 nan 0.000 0.442 39 I N 1.534 122.094 120.570 -0.016 0.000 4.225 39 I HA 0.628 4.798 4.170 -0.000 0.000 0.327 39 I C 0.456 176.566 176.117 -0.012 0.000 1.422 39 I CA -0.176 61.114 61.300 -0.017 0.000 1.150 39 I CB 0.450 38.437 38.000 -0.022 0.000 1.192 39 I HN 0.582 nan 8.210 nan 0.000 0.440 40 G N 2.186 110.982 108.800 -0.006 0.000 2.768 40 G HA2 0.584 4.544 3.960 -0.000 0.000 0.297 40 G HA3 0.584 4.544 3.960 -0.000 0.000 0.297 40 G C -2.220 172.676 174.900 -0.006 0.000 1.430 40 G CA -0.447 44.647 45.100 -0.010 0.000 1.030 40 G HN 0.050 nan 8.290 nan 0.000 0.553 41 L N 1.493 122.706 121.223 -0.017 0.000 2.680 41 L HA 0.697 5.037 4.340 -0.000 0.000 0.260 41 L C -0.762 176.087 176.870 -0.034 0.000 0.975 41 L CA -0.331 54.496 54.840 -0.021 0.000 0.920 41 L CB 1.692 43.738 42.059 -0.022 0.000 1.234 41 L HN 0.495 nan 8.230 nan 0.000 0.429 42 T N 6.159 120.698 114.554 -0.025 0.000 2.824 42 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 42 T C -0.372 174.324 174.700 -0.006 0.000 0.993 42 T CA -0.184 61.903 62.100 -0.021 0.000 0.967 42 T CB 1.372 70.231 68.868 -0.015 0.000 0.960 42 T HN 0.405 nan 8.240 nan 0.000 0.441 43 I N 2.046 122.620 120.570 0.007 0.000 2.439 43 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 43 I C 0.048 176.207 176.117 0.070 0.000 1.021 43 I CA -0.716 60.588 61.300 0.007 0.000 1.091 43 I CB 1.540 39.481 38.000 -0.099 0.000 1.242 43 I HN 0.832 nan 8.210 nan 0.000 0.439 44 C N 4.801 124.154 119.300 0.089 0.000 4.454 44 C HA -0.155 4.305 4.460 -0.000 0.000 0.298 44 C C 1.627 176.677 174.990 0.101 0.000 1.384 44 C CA 0.520 59.602 59.018 0.107 0.000 2.002 44 C CB -2.536 25.290 27.740 0.144 0.000 1.249 44 C HN 1.331 nan 8.230 nan 0.000 0.783 45 G N -0.979 107.866 108.800 0.076 0.000 2.245 45 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 45 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 45 G C -0.118 174.823 174.900 0.069 0.000 0.985 45 G CA 1.039 46.177 45.100 0.062 0.000 0.625 45 G HN 1.242 nan 8.290 nan 0.000 0.536 46 H N 1.006 120.084 119.070 0.014 0.000 2.580 46 H HA 0.494 5.050 4.556 0.000 0.000 0.322 46 H C 0.535 175.858 175.328 -0.008 0.000 1.082 46 H CA -0.070 55.985 56.048 0.011 0.000 1.383 46 H CB 0.329 30.100 29.762 0.015 0.000 1.450 46 H HN 0.314 nan 8.280 nan 0.000 0.505 47 N N 4.261 122.633 118.700 -0.548 0.000 2.405 47 N HA 0.018 4.758 4.740 -0.000 0.000 0.260 47 N C -0.310 175.049 175.510 -0.251 0.000 1.152 47 N CA -0.423 52.438 53.050 -0.315 0.000 0.948 47 N CB 0.245 38.577 38.487 -0.259 0.000 1.111 47 N HN 0.558 nan 8.380 nan 0.000 0.485 48 C N 3.694 122.946 119.300 -0.080 0.000 2.974 48 C HA 0.105 4.565 4.460 -0.000 0.000 0.282 48 C C 2.099 177.061 174.990 -0.048 0.000 1.292 48 C CA -0.558 58.438 59.018 -0.036 0.000 1.710 48 C CB -1.487 26.214 27.740 -0.065 0.000 2.036 48 C HN 0.801 nan 8.230 nan 0.000 0.629 49 L N 1.141 122.340 121.223 -0.040 0.000 2.051 49 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 49 L C 2.203 179.070 176.870 -0.004 0.000 1.076 49 L CA 2.048 56.876 54.840 -0.021 0.000 0.758 49 L CB -0.562 41.485 42.059 -0.019 0.000 0.890 49 L HN 0.231 nan 8.230 nan 0.000 0.433 50 L N -0.686 120.543 121.223 0.010 0.000 2.187 50 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 50 L C 2.307 179.201 176.870 0.040 0.000 1.100 50 L CA 2.207 57.070 54.840 0.037 0.000 0.765 50 L CB -1.074 41.028 42.059 0.072 0.000 0.904 50 L HN 0.657 nan 8.230 nan 0.000 0.437 51 T N -4.349 110.209 114.554 0.007 0.000 3.054 51 T HA 0.425 4.775 4.350 -0.000 0.000 0.255 51 T C 0.744 175.418 174.700 -0.043 0.000 1.035 51 T CA 0.122 62.210 62.100 -0.020 0.000 0.941 51 T CB -0.137 68.660 68.868 -0.119 0.000 1.026 51 T HN 0.159 nan 8.240 nan 0.000 0.533 52 A N 1.490 124.294 122.820 -0.026 0.000 2.454 52 A HA 0.480 4.800 4.320 -0.000 0.000 0.260 52 A C 0.023 177.623 177.584 0.028 0.000 1.106 52 A CA -0.365 51.665 52.037 -0.012 0.000 0.780 52 A CB 0.061 19.063 19.000 0.003 0.000 1.044 52 A HN 0.581 nan 8.150 nan 0.000 0.498 53 E N 1.894 122.111 120.200 0.028 0.000 2.186 53 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 53 E C -1.294 175.364 176.600 0.096 0.000 0.881 53 E CA -0.287 56.152 56.400 0.064 0.000 0.752 53 E CB 1.085 30.802 29.700 0.027 0.000 1.176 53 E HN 0.732 nan 8.360 nan 0.000 0.421 54 W N 5.463 126.749 121.300 -0.023 0.000 2.264 54 W HA -0.023 4.637 4.660 -0.000 0.000 0.331 54 W C 0.364 176.873 176.519 -0.017 0.000 1.364 54 W CA 0.305 57.638 57.345 -0.020 0.000 1.253 54 W CB 0.530 29.980 29.460 -0.016 0.000 1.215 54 W HN 0.544 nan 8.180 nan 0.000 0.561 55 M N 3.778 122.975 119.600 -0.671 0.000 2.838 55 M HA 0.135 4.615 4.480 -0.000 0.000 0.251 55 M C 0.311 175.916 176.300 -1.159 0.000 1.393 55 M CA 0.886 55.821 55.300 -0.609 0.000 1.196 55 M CB -0.932 31.449 32.600 -0.364 0.000 1.276 55 M HN 0.498 nan 8.290 nan 0.000 0.541 56 S N -1.499 113.215 115.700 -1.643 0.000 2.636 56 S HA 0.640 5.110 4.470 -0.000 0.000 0.266 56 S C 0.274 174.362 174.600 -0.855 0.000 1.147 56 S CA -0.220 57.181 58.200 -1.331 0.000 0.815 56 S CB 0.851 63.739 63.200 -0.519 0.000 1.119 56 S HN 0.171 nan 8.310 nan 0.000 0.470 57 A N 0.832 123.588 122.820 -0.106 0.000 2.225 57 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 57 A C 1.763 179.347 177.584 -0.000 0.000 1.164 57 A CA 1.644 53.773 52.037 0.153 0.000 0.710 57 A CB -1.060 18.062 19.000 0.203 0.000 0.780 57 A HN 1.679 nan 8.150 nan 0.000 0.473 58 S N -2.130 113.500 115.700 -0.117 0.000 2.629 58 S HA 0.350 4.820 4.470 -0.000 0.000 0.236 58 S C 0.104 174.621 174.600 -0.138 0.000 1.010 58 S CA -0.159 57.985 58.200 -0.092 0.000 0.981 58 S CB 0.015 63.171 63.200 -0.073 0.000 0.919 58 S HN 0.424 nan 8.310 nan 0.000 0.514 59 K N 0.794 121.049 120.400 -0.241 0.000 2.565 59 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 59 K C -2.101 174.323 176.600 -0.293 0.000 0.956 59 K CA -0.600 55.546 56.287 -0.234 0.000 0.809 59 K CB 1.424 33.787 32.500 -0.228 0.000 1.267 59 K HN 0.306 nan 8.250 nan 0.000 0.438 60 I N 3.633 124.103 120.570 -0.168 0.000 2.619 60 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 60 I C -0.870 175.191 176.117 -0.094 0.000 1.100 60 I CA -1.226 60.003 61.300 -0.117 0.000 1.043 60 I CB 2.330 40.308 38.000 -0.037 0.000 1.239 60 I HN 0.235 nan 8.210 nan 0.000 0.420 61 V N 4.595 124.461 119.914 -0.081 0.000 2.555 61 V HA 0.668 4.788 4.120 -0.000 0.000 0.302 61 V C -0.142 175.897 176.094 -0.090 0.000 1.038 61 V CA -0.410 61.839 62.300 -0.086 0.000 0.887 61 V CB 1.675 33.453 31.823 -0.076 0.000 0.991 61 V HN 1.065 nan 8.190 nan 0.000 0.434 62 C N 3.651 122.870 119.300 -0.134 0.000 3.276 62 C HA 0.815 5.275 4.460 -0.000 0.000 0.370 62 C C -1.003 173.820 174.990 -0.278 0.000 1.624 62 C CA -1.125 57.786 59.018 -0.177 0.000 1.179 62 C CB 1.934 29.577 27.740 -0.162 0.000 1.909 62 C HN 0.840 nan 8.230 nan 0.000 0.434 63 R N 0.479 120.735 120.500 -0.407 0.000 2.561 63 R HA 0.721 5.061 4.340 -0.000 0.000 0.297 63 R C -0.969 174.956 176.300 -0.625 0.000 0.969 63 R CA -0.439 55.282 56.100 -0.633 0.000 0.879 63 R CB 2.175 31.807 30.300 -1.114 0.000 1.178 63 R HN 0.675 nan 8.270 nan 0.000 0.445 64 V N 1.677 121.271 119.914 -0.533 0.000 3.003 64 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 64 V C 0.893 176.773 176.094 -0.357 0.000 1.078 64 V CA -0.146 61.906 62.300 -0.414 0.000 1.083 64 V CB 1.538 33.071 31.823 -0.484 0.000 1.039 64 V HN 0.970 nan 8.190 nan 0.000 0.481 65 G N 1.248 109.833 108.800 -0.359 0.000 2.714 65 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 65 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 65 G C -1.069 173.535 174.900 -0.493 0.000 1.308 65 G CA -0.857 43.868 45.100 -0.624 0.000 0.964 65 G HN 0.617 nan 8.290 nan 0.000 0.484 66 Q N -0.090 119.505 119.800 -0.343 0.000 2.283 66 Q HA 0.344 4.684 4.340 -0.000 0.000 0.301 66 Q C 0.709 176.699 176.000 -0.017 0.000 1.063 66 Q CA 0.243 55.989 55.803 -0.095 0.000 0.952 66 Q CB 0.681 29.408 28.738 -0.018 0.000 1.166 66 Q HN 0.690 nan 8.270 nan 0.000 0.381 67 A N 3.038 125.886 122.820 0.047 0.000 2.425 67 A HA 0.055 4.375 4.320 -0.000 0.000 0.242 67 A C 0.400 178.044 177.584 0.100 0.000 1.077 67 A CA 0.088 52.181 52.037 0.092 0.000 0.781 67 A CB 0.455 19.505 19.000 0.083 0.000 1.020 67 A HN 0.866 nan 8.150 nan 0.000 0.494 68 K N 0.048 120.511 120.400 0.104 0.000 2.464 68 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 68 K C -0.494 176.143 176.600 0.061 0.000 1.186 68 K CA 0.079 56.415 56.287 0.083 0.000 0.990 68 K CB 0.334 32.885 32.500 0.085 0.000 1.003 68 K HN 0.742 nan 8.250 nan 0.000 0.562 69 N N 0.630 119.369 118.700 0.064 0.000 2.381 69 N HA 0.061 4.801 4.740 -0.000 0.000 0.294 69 N C -0.488 175.052 175.510 0.050 0.000 1.216 69 N CA -0.487 52.593 53.050 0.051 0.000 0.803 69 N CB 1.398 39.915 38.487 0.050 0.000 1.372 69 N HN -0.043 nan 8.380 nan 0.000 0.500 70 D N -1.518 118.906 120.400 0.039 0.000 2.398 70 D HA -0.008 4.632 4.640 -0.000 0.000 0.210 70 D C -0.405 175.914 176.300 0.032 0.000 1.094 70 D CA 0.219 54.239 54.000 0.033 0.000 0.839 70 D CB 0.163 40.977 40.800 0.023 0.000 0.963 70 D HN 0.315 nan 8.370 nan 0.000 0.506 71 K N 0.644 121.066 120.400 0.038 0.000 2.156 71 K HA 0.553 4.873 4.320 -0.000 0.000 0.271 71 K C 0.756 177.390 176.600 0.057 0.000 0.995 71 K CA -0.867 55.442 56.287 0.037 0.000 0.890 71 K CB 1.660 34.179 32.500 0.031 0.000 1.073 71 K HN -0.065 nan 8.250 nan 0.000 0.454 72 G N 2.383 111.219 108.800 0.060 0.000 3.530 72 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.269 72 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.269 72 G C -0.253 174.710 174.900 0.104 0.000 1.314 72 G CA -0.264 44.898 45.100 0.104 0.000 1.441 72 G HN 0.618 nan 8.290 nan 0.000 0.595 73 D N 0.549 120.994 120.400 0.074 0.000 2.414 73 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 73 D C 0.228 176.561 176.300 0.055 0.000 1.129 73 D CA 0.128 54.161 54.000 0.056 0.000 0.885 73 D CB 0.844 41.668 40.800 0.040 0.000 1.198 73 D HN 0.121 nan 8.370 nan 0.000 0.437 74 I N 4.837 125.432 120.570 0.042 0.000 2.464 74 I HA 0.247 4.417 4.170 -0.000 0.000 0.277 74 I C -0.268 175.857 176.117 0.013 0.000 1.040 74 I CA -0.459 60.854 61.300 0.023 0.000 1.153 74 I CB 0.793 38.807 38.000 0.024 0.000 1.274 74 I HN 0.144 nan 8.210 nan 0.000 0.469 75 I N 6.522 127.096 120.570 0.008 0.000 2.312 75 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 75 I C -0.266 175.853 176.117 0.003 0.000 1.008 75 I CA -0.748 60.556 61.300 0.007 0.000 1.226 75 I CB 1.352 39.356 38.000 0.007 0.000 1.371 75 I HN 0.149 nan 8.210 nan 0.000 0.468 76 V N 5.287 125.206 119.914 0.008 0.000 2.483 76 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 76 V C 0.126 176.229 176.094 0.015 0.000 1.035 76 V CA -0.286 62.022 62.300 0.014 0.000 0.896 76 V CB 1.953 33.791 31.823 0.025 0.000 0.986 76 V HN 0.723 nan 8.190 nan 0.000 0.447 77 T N 3.074 117.636 114.554 0.013 0.000 2.841 77 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 77 T C -0.042 174.663 174.700 0.008 0.000 0.991 77 T CA -0.547 61.558 62.100 0.008 0.000 0.966 77 T CB 1.526 70.394 68.868 -0.000 0.000 0.962 77 T HN 0.892 nan 8.240 nan 0.000 0.438 78 T N 0.110 114.668 114.554 0.007 0.000 2.932 78 T HA 0.515 4.865 4.350 -0.000 0.000 0.289 78 T C 1.033 175.724 174.700 -0.015 0.000 1.039 78 T CA -1.058 61.040 62.100 -0.004 0.000 1.024 78 T CB 2.059 70.931 68.868 0.007 0.000 1.090 78 T HN 0.385 nan 8.240 nan 0.000 0.496 79 K N 0.647 121.028 120.400 -0.031 0.000 2.062 79 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 79 K C 2.655 179.239 176.600 -0.026 0.000 1.051 79 K CA 1.460 57.728 56.287 -0.031 0.000 0.941 79 K CB -0.230 32.243 32.500 -0.045 0.000 0.719 79 K HN 0.738 nan 8.250 nan 0.000 0.440 80 S N -0.046 115.637 115.700 -0.028 0.000 2.383 80 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 80 S C 1.935 176.531 174.600 -0.008 0.000 1.026 80 S CA 1.025 59.213 58.200 -0.020 0.000 0.981 80 S CB -0.099 63.088 63.200 -0.023 0.000 0.818 80 S HN 0.369 nan 8.310 nan 0.000 0.472 81 G N -0.300 108.499 108.800 -0.002 0.000 3.274 81 G HA2 0.556 4.516 3.960 -0.000 0.000 0.250 81 G HA3 0.556 4.516 3.960 -0.000 0.000 0.250 81 G C 0.718 175.621 174.900 0.004 0.000 1.024 81 G CA 0.193 45.296 45.100 0.004 0.000 0.840 81 G HN 1.123 nan 8.290 nan 0.000 0.522 82 G N 0.411 109.211 108.800 0.001 0.000 2.584 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.229 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.229 82 G C -0.058 174.844 174.900 0.004 0.000 1.320 82 G CA -0.170 44.930 45.100 0.001 0.000 0.891 82 G HN 0.635 nan 8.290 nan 0.000 0.573 83 R N 0.849 121.351 120.500 0.003 0.000 2.389 83 R HA 0.523 4.863 4.340 -0.000 0.000 0.295 83 R C 0.959 177.264 176.300 0.008 0.000 1.075 83 R CA 0.595 56.698 56.100 0.005 0.000 1.005 83 R CB 0.088 30.390 30.300 0.003 0.000 0.987 83 R HN 1.178 nan 8.270 nan 0.000 0.452 84 G N 1.197 110.003 108.800 0.011 0.000 2.753 84 G HA2 0.510 4.470 3.960 -0.000 0.000 0.285 84 G HA3 0.510 4.470 3.960 -0.000 0.000 0.285 84 G C -0.813 174.095 174.900 0.012 0.000 1.344 84 G CA -0.352 44.756 45.100 0.013 0.000 1.050 84 G HN 0.712 nan 8.290 nan 0.000 0.532 85 T N -3.067 111.495 114.554 0.013 0.000 2.838 85 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 85 T C -0.352 174.357 174.700 0.015 0.000 1.113 85 T CA -0.192 61.916 62.100 0.013 0.000 1.008 85 T CB 1.513 70.388 68.868 0.012 0.000 1.259 85 T HN 1.391 nan 8.240 nan 0.000 0.520 86 S N -0.775 114.935 115.700 0.017 0.000 2.549 86 S HA 0.559 5.029 4.470 -0.000 0.000 0.280 86 S C 0.799 175.410 174.600 0.018 0.000 1.109 86 S CA -0.076 58.135 58.200 0.018 0.000 0.905 86 S CB 1.454 64.668 63.200 0.024 0.000 1.081 86 S HN 1.213 nan 8.310 nan 0.000 0.477 87 T N -1.265 113.299 114.554 0.017 0.000 3.057 87 T HA 0.276 4.626 4.350 -0.000 0.000 0.254 87 T C 0.781 175.491 174.700 0.017 0.000 1.094 87 T CA 0.675 62.784 62.100 0.014 0.000 1.088 87 T CB -0.715 68.159 68.868 0.011 0.000 0.934 87 T HN 1.216 nan 8.240 nan 0.000 0.497 88 V N -0.189 119.739 119.914 0.024 0.000 3.103 88 V HA 0.942 5.062 4.120 -0.000 0.000 0.318 88 V C -0.460 175.661 176.094 0.045 0.000 1.114 88 V CA -0.923 61.395 62.300 0.030 0.000 1.020 88 V CB 1.817 33.660 31.823 0.033 0.000 1.085 88 V HN 0.465 nan 8.190 nan 0.000 0.446 89 S N 0.744 116.474 115.700 0.050 0.000 2.599 89 S HA 0.826 5.296 4.470 -0.000 0.000 0.287 89 S C -1.147 173.520 174.600 0.111 0.000 1.105 89 S CA -0.531 57.713 58.200 0.075 0.000 0.899 89 S CB 1.997 65.221 63.200 0.041 0.000 1.100 89 S HN 1.158 nan 8.310 nan 0.000 0.482 90 F N 1.305 121.252 119.950 -0.005 0.000 2.480 90 F HA 0.636 5.163 4.527 0.000 0.000 0.329 90 F C -0.115 175.682 175.800 -0.005 0.000 1.091 90 F CA -0.754 57.241 58.000 -0.008 0.000 0.972 90 F CB 1.621 40.614 39.000 -0.012 0.000 1.150 90 F HN 0.753 nan 8.300 nan 0.000 0.467 91 K N 6.928 126.822 120.400 -0.843 0.000 2.334 91 K HA 0.396 4.716 4.320 -0.000 0.000 0.265 91 K C -1.511 174.747 176.600 -0.569 0.000 1.039 91 K CA -0.844 55.145 56.287 -0.496 0.000 0.920 91 K CB 0.909 33.199 32.500 -0.349 0.000 1.160 91 K HN 0.695 nan 8.250 nan 0.000 0.451 92 L N 6.383 127.532 121.223 -0.122 0.000 2.369 92 L HA 0.248 4.588 4.340 -0.000 0.000 0.279 92 L C -0.870 176.000 176.870 -0.001 0.000 1.108 92 L CA 0.183 55.068 54.840 0.076 0.000 0.852 92 L CB 0.336 42.498 42.059 0.171 0.000 1.169 92 L HN 0.593 nan 8.230 nan 0.000 0.452 93 L N 5.176 126.402 121.223 0.004 0.000 2.399 93 L HA 0.503 4.843 4.340 -0.000 0.000 0.265 93 L C 0.052 176.937 176.870 0.025 0.000 1.089 93 L CA -0.899 53.938 54.840 -0.005 0.000 0.802 93 L CB 1.078 43.126 42.059 -0.018 0.000 1.180 93 L HN 0.588 nan 8.230 nan 0.000 0.454 94 K N 0.861 121.270 120.400 0.015 0.000 2.206 94 K HA 0.656 4.976 4.320 -0.000 0.000 0.264 94 K C -2.608 174.003 176.600 0.018 0.000 0.967 94 K CA -1.691 54.608 56.287 0.020 0.000 0.844 94 K CB 0.946 33.455 32.500 0.014 0.000 1.099 94 K HN 0.191 nan 8.250 nan 0.000 0.441 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.112 63.100 0.020 0.000 0.800 95 P CB 0.000 31.713 31.700 0.022 0.000 0.726