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 3b9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIGWVRRA PGKGEEWVAS DATA SEQUENCE IPTNGYTRYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARWGGDGM DATA SEQUENCE DYWGQGTLVT VS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.062 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.717 29.700 0.029 0.000 0.812 2 V N 2.823 122.779 119.914 0.070 0.000 2.655 2 V HA 0.137 4.304 4.120 0.079 0.000 0.300 2 V C -0.071 176.087 176.094 0.106 0.000 1.044 2 V CA 0.696 63.067 62.300 0.119 0.000 1.095 2 V CB 1.037 32.860 31.823 0.000 0.000 0.952 2 V HN 0.546 nan 8.190 nan 0.000 0.485 3 Q N 4.093 123.988 119.800 0.158 0.000 2.421 3 Q HA 0.665 5.053 4.340 0.079 0.000 0.280 3 Q C -1.538 174.558 176.000 0.160 0.000 1.085 3 Q CA -0.846 55.025 55.803 0.112 0.000 0.807 3 Q CB 2.921 31.699 28.738 0.066 0.000 1.405 3 Q HN 0.556 nan 8.270 nan 0.000 0.419 4 L N 1.516 122.809 121.223 0.115 0.000 2.325 4 L HA 0.539 4.926 4.340 0.079 0.000 0.281 4 L C -0.918 175.999 176.870 0.079 0.000 1.004 4 L CA -0.989 53.913 54.840 0.104 0.000 0.823 4 L CB 1.811 43.915 42.059 0.076 0.000 1.236 4 L HN 0.317 nan 8.230 nan 0.000 0.415 5 V N 3.029 122.975 119.914 0.053 0.000 2.304 5 V HA 0.284 4.451 4.120 0.079 0.000 0.269 5 V C -0.066 176.067 176.094 0.065 0.000 1.036 5 V CA -0.574 61.755 62.300 0.049 0.000 0.840 5 V CB 0.944 32.781 31.823 0.023 0.000 1.036 5 V HN 0.720 nan 8.190 nan 0.000 0.466 6 E N 3.255 123.510 120.200 0.093 0.000 2.191 6 E HA 0.787 5.185 4.350 0.079 0.000 0.274 6 E C -0.333 176.332 176.600 0.109 0.000 0.948 6 E CA -0.463 56.017 56.400 0.134 0.000 0.802 6 E CB 2.170 31.973 29.700 0.172 0.000 1.137 6 E HN 0.775 nan 8.360 nan 0.000 0.397 7 S N -0.060 115.713 115.700 0.121 0.000 2.643 7 S HA 0.748 5.265 4.470 0.079 0.000 0.270 7 S C 0.457 175.092 174.600 0.059 0.000 1.166 7 S CA -0.357 57.888 58.200 0.076 0.000 0.815 7 S CB 1.572 64.810 63.200 0.063 0.000 1.139 7 S HN 0.904 nan 8.310 nan 0.000 0.472 8 G N -0.680 108.129 108.800 0.015 0.000 2.168 8 G HA2 0.116 4.123 3.960 0.079 0.000 0.197 8 G HA3 0.116 4.123 3.960 0.079 0.000 0.197 8 G C 0.616 175.468 174.900 -0.081 0.000 0.997 8 G CA 0.107 45.190 45.100 -0.029 0.000 0.658 8 G HN 1.456 nan 8.290 nan 0.000 0.513 9 G N -0.630 108.132 108.800 -0.063 0.000 2.653 9 G HA2 0.804 4.811 3.960 0.079 0.000 0.265 9 G HA3 0.804 4.811 3.960 0.079 0.000 0.265 9 G C 0.603 175.459 174.900 -0.073 0.000 1.237 9 G CA 0.652 45.699 45.100 -0.089 0.000 0.946 9 G HN 1.636 nan 8.290 nan 0.000 0.522 10 G N -1.932 106.825 108.800 -0.072 0.000 2.335 10 G HA2 0.510 4.518 3.960 0.079 0.000 0.291 10 G HA3 0.510 4.518 3.960 0.079 0.000 0.291 10 G C -2.114 172.758 174.900 -0.046 0.000 1.261 10 G CA -0.397 44.671 45.100 -0.053 0.000 0.871 10 G HN 1.300 nan 8.290 nan 0.000 0.491 11 L N 0.865 122.065 121.223 -0.038 0.000 2.376 11 L HA 0.844 5.231 4.340 0.079 0.000 0.275 11 L C -0.116 176.735 176.870 -0.031 0.000 0.987 11 L CA -0.806 54.017 54.840 -0.028 0.000 0.828 11 L CB 1.450 43.499 42.059 -0.017 0.000 1.249 11 L HN 1.365 nan 8.230 nan 0.000 0.409 12 V N 1.568 121.463 119.914 -0.031 0.000 3.167 12 V HA 0.673 4.840 4.120 0.079 0.000 0.310 12 V C -0.553 175.529 176.094 -0.019 0.000 1.207 12 V CA -0.901 61.381 62.300 -0.031 0.000 1.059 12 V CB 1.739 33.535 31.823 -0.046 0.000 1.079 12 V HN 0.808 nan 8.190 nan 0.000 0.446 13 Q N 0.802 120.591 119.800 -0.017 0.000 2.212 13 Q HA 0.495 4.882 4.340 0.079 0.000 0.238 13 Q C -2.572 173.424 176.000 -0.007 0.000 0.955 13 Q CA -1.858 53.939 55.803 -0.010 0.000 0.906 13 Q CB 0.831 29.564 28.738 -0.009 0.000 1.215 13 Q HN 0.566 nan 8.270 nan 0.000 0.478 14 P HA -0.075 nan 4.420 nan 0.000 0.264 14 P C 0.422 177.722 177.300 -0.000 0.000 1.183 14 P CA 1.254 64.357 63.100 0.004 0.000 0.763 14 P CB 0.334 32.038 31.700 0.007 0.000 0.807 15 G N 1.405 110.207 108.800 0.002 0.000 2.234 15 G HA2 -0.156 3.852 3.960 0.079 0.000 0.235 15 G HA3 -0.156 3.852 3.960 0.079 0.000 0.235 15 G C 0.635 175.527 174.900 -0.013 0.000 0.997 15 G CA -0.123 44.975 45.100 -0.003 0.000 0.623 15 G HN 0.890 nan 8.290 nan 0.000 0.514 16 G N -0.357 108.431 108.800 -0.020 0.000 2.588 16 G HA2 0.613 4.621 3.960 0.079 0.000 0.281 16 G HA3 0.613 4.621 3.960 0.079 0.000 0.281 16 G C -0.083 174.784 174.900 -0.055 0.000 1.236 16 G CA 0.729 45.807 45.100 -0.036 0.000 0.969 16 G HN 0.986 nan 8.290 nan 0.000 0.504 17 S N -1.378 114.275 115.700 -0.077 0.000 2.570 17 S HA 0.729 5.246 4.470 0.079 0.000 0.286 17 S C -0.681 173.833 174.600 -0.144 0.000 1.099 17 S CA -0.395 57.735 58.200 -0.117 0.000 0.913 17 S CB 1.687 64.824 63.200 -0.105 0.000 1.085 17 S HN 0.478 nan 8.310 nan 0.000 0.480 18 L N 1.212 122.308 121.223 -0.212 0.000 2.341 18 L HA 0.685 5.072 4.340 0.079 0.000 0.254 18 L C -0.481 176.230 176.870 -0.265 0.000 1.040 18 L CA -0.855 53.852 54.840 -0.222 0.000 0.837 18 L CB 2.087 43.993 42.059 -0.256 0.000 1.425 18 L HN 0.488 nan 8.230 nan 0.000 0.414 19 R N 1.268 121.637 120.500 -0.217 0.000 2.502 19 R HA 0.627 5.014 4.340 0.079 0.000 0.300 19 R C -1.683 174.510 176.300 -0.179 0.000 0.984 19 R CA -0.546 55.430 56.100 -0.207 0.000 0.882 19 R CB 1.296 31.526 30.300 -0.117 0.000 1.180 19 R HN 0.538 nan 8.270 nan 0.000 0.444 20 L N 2.918 123.967 121.223 -0.290 0.000 2.357 20 L HA 0.493 4.880 4.340 0.079 0.000 0.273 20 L C 0.079 176.971 176.870 0.037 0.000 1.080 20 L CA -0.685 54.030 54.840 -0.208 0.000 0.803 20 L CB 1.722 43.467 42.059 -0.523 0.000 1.174 20 L HN 0.723 nan 8.230 nan 0.000 0.443 21 S N 0.471 116.294 115.700 0.205 0.000 2.526 21 S HA 0.529 5.046 4.470 0.079 0.000 0.293 21 S C -0.902 173.872 174.600 0.290 0.000 1.092 21 S CA -0.824 57.514 58.200 0.231 0.000 0.980 21 S CB 1.838 65.135 63.200 0.161 0.000 1.048 21 S HN 0.693 nan 8.310 nan 0.000 0.483 22 c N 3.143 121.850 118.600 0.178 0.000 2.407 22 c HA 0.812 5.430 4.570 0.079 0.000 0.328 22 c C 0.235 174.282 174.090 -0.071 0.000 1.137 22 c CA -0.123 56.238 56.329 0.052 0.000 1.390 22 c CB -0.710 41.716 42.510 -0.140 0.000 1.989 22 c HN 1.164 nan 8.230 nan 0.000 0.432 23 A N 4.780 127.568 122.820 -0.053 0.000 2.274 23 A HA 0.778 5.146 4.320 0.079 0.000 0.309 23 A C 0.393 177.908 177.584 -0.116 0.000 1.226 23 A CA 0.047 52.026 52.037 -0.098 0.000 0.853 23 A CB 0.674 19.635 19.000 -0.064 0.000 1.146 23 A HN 1.697 nan 8.150 nan 0.000 0.518 24 A N 2.097 124.768 122.820 -0.248 0.000 2.401 24 A HA 0.590 4.958 4.320 0.079 0.000 0.259 24 A C 0.490 177.870 177.584 -0.340 0.000 1.103 24 A CA 0.221 51.975 52.037 -0.473 0.000 0.789 24 A CB 0.283 18.549 19.000 -1.224 0.000 1.035 24 A HN 1.419 nan 8.150 nan 0.000 0.491 25 S N 1.033 116.626 115.700 -0.178 0.000 2.557 25 S HA 0.588 5.105 4.470 0.079 0.000 0.291 25 S C 0.664 175.299 174.600 0.058 0.000 1.116 25 S CA 0.594 58.753 58.200 -0.068 0.000 0.992 25 S CB 0.851 64.050 63.200 -0.002 0.000 1.028 25 S HN 2.535 nan 8.310 nan 0.000 0.484 26 G N 3.059 111.880 108.800 0.036 0.000 2.176 26 G HA2 -0.173 3.834 3.960 0.079 0.000 0.253 26 G HA3 -0.173 3.834 3.960 0.079 0.000 0.253 26 G C -0.110 174.927 174.900 0.228 0.000 0.979 26 G CA 0.673 45.845 45.100 0.121 0.000 0.641 26 G HN 1.701 nan 8.290 nan 0.000 0.530 27 F N -1.708 118.229 119.950 -0.022 0.000 2.741 27 F HA 0.744 5.316 4.527 0.076 0.000 0.313 27 F C -1.075 174.712 175.800 -0.021 0.000 1.153 27 F CA -1.784 56.202 58.000 -0.023 0.000 0.931 27 F CB 0.577 39.559 39.000 -0.030 0.000 1.335 27 F HN -0.087 nan 8.300 nan 0.000 0.460 28 N N 2.319 121.006 118.700 -0.021 0.000 2.421 28 N HA 0.354 5.141 4.740 0.079 0.000 0.285 28 N C 1.111 176.626 175.510 0.008 0.000 1.027 28 N CA -0.460 52.526 53.050 -0.107 0.000 0.918 28 N CB 2.176 40.654 38.487 -0.015 0.000 1.152 28 N HN 0.917 nan 8.380 nan 0.000 0.485 29 I N -0.801 119.711 120.570 -0.096 0.000 2.756 29 I HA -0.099 4.118 4.170 0.079 0.000 0.262 29 I C 1.433 177.595 176.117 0.075 0.000 1.225 29 I CA 0.981 62.316 61.300 0.060 0.000 1.472 29 I CB -0.024 37.976 38.000 0.000 0.000 1.094 29 I HN 0.234 nan 8.210 nan 0.000 0.454 30 K N 1.207 121.627 120.400 0.034 0.000 2.211 30 K HA -0.126 4.241 4.320 0.079 0.000 0.204 30 K C 0.557 177.164 176.600 0.013 0.000 1.047 30 K CA 1.378 57.676 56.287 0.019 0.000 0.935 30 K CB -0.180 32.326 32.500 0.010 0.000 0.728 30 K HN 0.476 nan 8.250 nan 0.000 0.452 31 D N 0.449 120.880 120.400 0.052 0.000 2.352 31 D HA 0.018 4.705 4.640 0.079 0.000 0.236 31 D C 0.050 176.360 176.300 0.017 0.000 1.148 31 D CA 0.477 54.499 54.000 0.036 0.000 0.844 31 D CB 0.641 41.483 40.800 0.070 0.000 0.933 31 D HN 0.000 nan 8.370 nan 0.000 0.507 32 T N -0.963 113.583 114.554 -0.013 0.000 2.775 32 T HA 0.244 4.641 4.350 0.079 0.000 0.320 32 T C -1.821 172.844 174.700 -0.058 0.000 1.597 32 T CA -0.612 61.488 62.100 0.001 0.000 1.022 32 T CB 0.493 69.416 68.868 0.091 0.000 1.485 32 T HN -0.181 nan 8.240 nan 0.000 0.494 33 Y N 1.899 122.286 120.300 0.145 0.000 2.308 33 Y HA 0.746 5.331 4.550 0.058 0.000 0.329 33 Y C 0.437 176.512 175.900 0.291 0.000 1.111 33 Y CA -0.536 57.693 58.100 0.215 0.000 1.179 33 Y CB 1.152 39.747 38.460 0.225 0.000 1.201 33 Y HN 0.524 nan 8.280 nan 0.000 0.483 34 I N 1.708 122.544 120.570 0.444 0.000 2.865 34 I HA 0.889 5.106 4.170 0.079 0.000 0.302 34 I C -0.238 176.120 176.117 0.402 0.000 1.140 34 I CA -0.253 61.253 61.300 0.344 0.000 1.021 34 I CB 2.126 40.233 38.000 0.179 0.000 1.233 34 I HN 0.739 nan 8.210 nan 0.000 0.427 35 G N 4.816 113.822 108.800 0.342 0.000 2.348 35 G HA2 0.237 4.244 3.960 0.079 0.000 0.296 35 G HA3 0.237 4.244 3.960 0.079 0.000 0.296 35 G C -2.410 172.634 174.900 0.241 0.000 1.258 35 G CA -0.630 44.733 45.100 0.439 0.000 0.868 35 G HN 0.540 nan 8.290 nan 0.000 0.488 36 W N 0.379 122.030 121.300 0.585 0.000 2.936 36 W HA 0.611 5.316 4.660 0.074 0.000 0.338 36 W C -0.111 176.732 176.519 0.539 0.000 1.121 36 W CA -0.553 57.092 57.345 0.499 0.000 1.209 36 W CB 1.944 31.636 29.460 0.387 0.000 1.420 36 W HN 0.669 nan 8.180 nan 0.000 0.516 37 V N 0.734 121.062 119.914 0.690 0.000 3.046 37 V HA 0.833 5.000 4.120 0.079 0.000 0.316 37 V C -0.662 175.607 176.094 0.291 0.000 1.104 37 V CA -1.228 61.362 62.300 0.484 0.000 1.006 37 V CB 2.236 34.346 31.823 0.477 0.000 1.058 37 V HN 0.674 nan 8.190 nan 0.000 0.440 38 R N 1.369 121.904 120.500 0.058 0.000 2.771 38 R HA 0.724 5.111 4.340 0.079 0.000 0.274 38 R C -1.246 175.003 176.300 -0.085 0.000 0.987 38 R CA -1.033 54.954 56.100 -0.188 0.000 0.908 38 R CB 2.321 32.155 30.300 -0.778 0.000 1.213 38 R HN 0.770 nan 8.270 nan 0.000 0.468 39 R N 1.389 121.859 120.500 -0.049 0.000 2.358 39 R HA 0.447 4.834 4.340 0.079 0.000 0.309 39 R C -0.821 175.461 176.300 -0.029 0.000 1.026 39 R CA -0.571 55.517 56.100 -0.020 0.000 0.909 39 R CB 2.041 32.362 30.300 0.034 0.000 1.153 39 R HN 0.758 nan 8.270 nan 0.000 0.515 40 A N 4.011 126.809 122.820 -0.038 0.000 2.279 40 A HA 0.597 4.964 4.320 0.079 0.000 0.303 40 A C -2.210 175.373 177.584 -0.003 0.000 1.108 40 A CA -1.815 50.213 52.037 -0.016 0.000 0.830 40 A CB 0.164 19.156 19.000 -0.013 0.000 1.106 40 A HN 0.355 nan 8.150 nan 0.000 0.493 41 P HA 0.223 nan 4.420 nan 0.000 0.262 41 P C 0.953 178.255 177.300 0.004 0.000 1.182 41 P CA 1.921 65.025 63.100 0.008 0.000 0.761 41 P CB 0.417 32.124 31.700 0.012 0.000 0.795 42 G N 1.320 110.121 108.800 0.002 0.000 2.179 42 G HA2 -0.215 3.793 3.960 0.079 0.000 0.260 42 G HA3 -0.215 3.793 3.960 0.079 0.000 0.260 42 G C 0.160 175.059 174.900 -0.001 0.000 0.977 42 G CA 0.078 45.178 45.100 0.001 0.000 0.641 42 G HN 0.534 nan 8.290 nan 0.000 0.533 43 K N 0.371 120.768 120.400 -0.004 0.000 2.295 43 K HA 0.692 5.059 4.320 0.079 0.000 0.239 43 K C 0.955 177.548 176.600 -0.012 0.000 0.991 43 K CA -0.095 56.190 56.287 -0.004 0.000 0.845 43 K CB 1.297 33.795 32.500 -0.002 0.000 1.197 43 K HN 0.300 nan 8.250 nan 0.000 0.441 44 G N 0.287 109.083 108.800 -0.006 0.000 2.516 44 G HA2 0.132 4.140 3.960 0.079 0.000 0.276 44 G HA3 0.132 4.140 3.960 0.079 0.000 0.276 44 G C -0.534 174.357 174.900 -0.015 0.000 1.390 44 G CA -0.382 44.710 45.100 -0.013 0.000 1.050 44 G HN 0.506 nan 8.290 nan 0.000 0.519 45 E N -0.350 119.840 120.200 -0.016 0.000 2.383 45 E HA 0.223 4.620 4.350 0.079 0.000 0.264 45 E C -0.265 176.378 176.600 0.072 0.000 1.050 45 E CA 0.267 56.666 56.400 -0.001 0.000 0.896 45 E CB 1.150 30.850 29.700 0.001 0.000 0.982 45 E HN 0.460 nan 8.360 nan 0.000 0.424 46 E N 2.961 123.216 120.200 0.092 0.000 2.218 46 E HA 0.110 4.508 4.350 0.079 0.000 0.263 46 E C -1.446 175.298 176.600 0.241 0.000 0.879 46 E CA -0.796 55.689 56.400 0.142 0.000 0.762 46 E CB 0.794 30.531 29.700 0.063 0.000 1.166 46 E HN 0.463 nan 8.360 nan 0.000 0.415 47 W N 5.732 127.120 121.300 0.148 0.000 2.210 47 W HA 0.157 4.860 4.660 0.071 0.000 0.330 47 W C -0.413 176.205 176.519 0.166 0.000 1.334 47 W CA 0.004 57.470 57.345 0.203 0.000 1.227 47 W CB 0.869 30.405 29.460 0.127 0.000 1.178 47 W HN 0.371 nan 8.180 nan 0.000 0.560 48 V N 4.421 123.983 119.914 -0.586 0.000 2.721 48 V HA 0.519 4.686 4.120 0.079 0.000 0.236 48 V C 0.658 176.161 176.094 -0.985 0.000 1.116 48 V CA 0.835 62.827 62.300 -0.513 0.000 1.148 48 V CB -0.554 31.328 31.823 0.100 0.000 0.886 48 V HN 0.763 nan 8.190 nan 0.000 0.490 49 A N -0.929 121.412 122.820 -0.797 0.000 2.599 49 A HA 0.759 5.127 4.320 0.079 0.000 0.294 49 A C -0.966 176.696 177.584 0.131 0.000 1.055 49 A CA -0.253 51.522 52.037 -0.437 0.000 0.683 49 A CB 1.680 20.571 19.000 -0.182 0.000 1.278 49 A HN 0.114 nan 8.150 nan 0.000 0.412 50 S N 0.126 115.937 115.700 0.184 0.000 2.564 50 S HA 0.829 5.346 4.470 0.079 0.000 0.274 50 S C -0.354 174.355 174.600 0.182 0.000 1.124 50 S CA -0.261 58.106 58.200 0.279 0.000 0.869 50 S CB 1.763 65.070 63.200 0.178 0.000 1.105 50 S HN 1.045 nan 8.310 nan 0.000 0.472 51 I N 0.682 121.424 120.570 0.287 0.000 4.020 51 I HA 0.567 4.785 4.170 0.079 0.000 0.256 51 I C -2.479 173.829 176.117 0.319 0.000 1.058 51 I CA -2.223 59.233 61.300 0.260 0.000 1.397 51 I CB 2.298 40.417 38.000 0.199 0.000 1.298 51 I HN 0.485 nan 8.210 nan 0.000 0.416 52 P HA 0.194 nan 4.420 nan 0.000 0.491 52 P C 0.688 178.016 177.300 0.046 0.000 1.114 52 P CA 0.292 63.433 63.100 0.069 0.000 2.071 52 P CB 1.103 32.842 31.700 0.065 0.000 1.292 53 T N 1.270 115.832 114.554 0.012 0.000 2.699 53 T HA -0.151 4.246 4.350 0.079 0.000 0.268 53 T C 1.284 176.001 174.700 0.028 0.000 1.036 53 T CA 2.285 64.389 62.100 0.008 0.000 1.147 53 T CB -0.632 68.221 68.868 -0.024 0.000 0.862 53 T HN 0.229 nan 8.240 nan 0.000 0.446 54 N N -0.549 118.178 118.700 0.046 0.000 2.159 54 N HA 0.288 5.075 4.740 0.079 0.000 0.217 54 N C 1.166 176.742 175.510 0.109 0.000 1.223 54 N CA 0.720 53.813 53.050 0.071 0.000 0.896 54 N CB 0.123 38.651 38.487 0.067 0.000 1.064 54 N HN 0.402 nan 8.380 nan 0.000 0.518 55 G N -0.215 108.659 108.800 0.123 0.000 2.176 55 G HA2 -0.356 3.652 3.960 0.079 0.000 0.253 55 G HA3 -0.356 3.652 3.960 0.079 0.000 0.253 55 G C -0.253 174.749 174.900 0.170 0.000 0.979 55 G CA 0.186 45.367 45.100 0.136 0.000 0.641 55 G HN 0.593 nan 8.290 nan 0.000 0.530 56 Y N 2.878 123.229 120.300 0.086 0.000 2.810 56 Y HA 0.362 4.938 4.550 0.043 0.000 0.332 56 Y C 1.003 176.978 175.900 0.125 0.000 1.243 56 Y CA 1.088 59.253 58.100 0.109 0.000 1.537 56 Y CB 0.477 39.010 38.460 0.123 0.000 1.265 56 Y HN 0.550 nan 8.280 nan 0.000 0.572 57 T N 5.515 119.739 114.554 -0.551 0.000 2.916 57 T HA 0.706 5.104 4.350 0.079 0.000 0.292 57 T C -1.009 173.296 174.700 -0.659 0.000 1.055 57 T CA -1.226 60.604 62.100 -0.450 0.000 1.009 57 T CB 2.184 70.929 68.868 -0.205 0.000 1.118 57 T HN 0.817 nan 8.240 nan 0.000 0.497 58 R N 0.548 120.792 120.500 -0.427 0.000 2.626 58 R HA 0.578 4.965 4.340 0.079 0.000 0.274 58 R C -2.017 174.173 176.300 -0.183 0.000 1.031 58 R CA -0.796 55.226 56.100 -0.129 0.000 0.898 58 R CB 1.841 32.187 30.300 0.078 0.000 1.222 58 R HN 0.795 nan 8.270 nan 0.000 0.455 59 Y N 0.636 120.990 120.300 0.091 0.000 2.499 59 Y HA 0.563 5.159 4.550 0.076 0.000 0.347 59 Y C 0.242 176.001 175.900 -0.235 0.000 0.987 59 Y CA -0.887 57.093 58.100 -0.199 0.000 1.044 59 Y CB 2.260 40.640 38.460 -0.133 0.000 1.245 59 Y HN 0.721 nan 8.280 nan 0.000 0.461 60 A N 1.365 123.893 122.820 -0.486 0.000 2.498 60 A HA 0.068 4.435 4.320 0.079 0.000 0.239 60 A C 0.769 178.320 177.584 -0.055 0.000 1.068 60 A CA -0.182 51.752 52.037 -0.172 0.000 0.766 60 A CB 0.105 18.936 19.000 -0.281 0.000 1.003 60 A HN 0.900 nan 8.150 nan 0.000 0.497 61 D N 1.306 121.714 120.400 0.014 0.000 2.182 61 D HA -0.155 4.533 4.640 0.079 0.000 0.201 61 D C 2.231 178.483 176.300 -0.080 0.000 0.986 61 D CA 2.021 56.010 54.000 -0.017 0.000 0.847 61 D CB -0.227 40.578 40.800 0.009 0.000 0.942 61 D HN 0.692 nan 8.370 nan 0.000 0.467 62 S N -0.262 115.378 115.700 -0.100 0.000 2.469 62 S HA -0.103 4.414 4.470 0.079 0.000 0.238 62 S C 1.855 176.298 174.600 -0.262 0.000 0.998 62 S CA 1.087 59.202 58.200 -0.142 0.000 0.957 62 S CB -0.185 62.946 63.200 -0.116 0.000 0.764 62 S HN 0.282 nan 8.310 nan 0.000 0.514 63 V N -3.646 116.064 119.914 -0.341 0.000 3.451 63 V HA 0.420 4.587 4.120 0.079 0.000 0.288 63 V C 0.119 175.966 176.094 -0.411 0.000 1.502 63 V CA -0.759 61.173 62.300 -0.612 0.000 1.026 63 V CB -0.544 30.682 31.823 -0.995 0.000 0.840 63 V HN 0.118 nan 8.190 nan 0.000 0.437 64 K N 1.922 122.162 120.400 -0.267 0.000 2.511 64 K HA 0.394 4.762 4.320 0.079 0.000 0.280 64 K C 1.335 177.797 176.600 -0.230 0.000 1.008 64 K CA 1.264 57.391 56.287 -0.267 0.000 1.050 64 K CB 0.341 32.747 32.500 -0.156 0.000 0.889 64 K HN 0.768 nan 8.250 nan 0.000 0.484 65 G N 2.762 111.406 108.800 -0.259 0.000 2.199 65 G HA2 -0.313 3.694 3.960 0.079 0.000 0.254 65 G HA3 -0.313 3.694 3.960 0.079 0.000 0.254 65 G C 0.843 175.680 174.900 -0.104 0.000 0.982 65 G CA 0.383 45.386 45.100 -0.162 0.000 0.632 65 G HN 0.681 nan 8.290 nan 0.000 0.529 66 R N -1.482 118.966 120.500 -0.085 0.000 2.276 66 R HA 0.389 4.776 4.340 0.079 0.000 0.195 66 R C 0.168 176.645 176.300 0.294 0.000 0.908 66 R CA 0.198 56.340 56.100 0.070 0.000 1.083 66 R CB 0.402 30.747 30.300 0.074 0.000 1.182 66 R HN 0.243 nan 8.270 nan 0.000 0.608 67 F N 0.955 120.824 119.950 -0.134 0.000 2.458 67 F HA 0.456 5.029 4.527 0.077 0.000 0.330 67 F C 0.193 175.952 175.800 -0.067 0.000 1.082 67 F CA -1.079 56.877 58.000 -0.074 0.000 0.995 67 F CB 1.945 40.945 39.000 -0.000 0.000 1.170 67 F HN -0.292 nan 8.300 nan 0.000 0.478 68 T N 3.818 118.502 114.554 0.217 0.000 2.928 68 T HA 0.504 4.902 4.350 0.079 0.000 0.296 68 T C -0.768 174.106 174.700 0.290 0.000 1.000 68 T CA -0.418 61.839 62.100 0.261 0.000 0.989 68 T CB 1.745 70.679 68.868 0.110 0.000 1.005 68 T HN 0.497 nan 8.240 nan 0.000 0.442 69 I N 3.348 124.158 120.570 0.401 0.000 2.437 69 I HA 0.716 4.934 4.170 0.079 0.000 0.298 69 I C -0.155 176.112 176.117 0.250 0.000 0.984 69 I CA -0.042 61.421 61.300 0.272 0.000 1.214 69 I CB 0.985 39.115 38.000 0.217 0.000 1.365 69 I HN 0.838 nan 8.210 nan 0.000 0.469 70 S N 5.607 121.479 115.700 0.286 0.000 2.625 70 S HA 0.944 5.462 4.470 0.079 0.000 0.271 70 S C -1.107 173.693 174.600 0.333 0.000 1.161 70 S CA -0.655 57.705 58.200 0.266 0.000 0.820 70 S CB 1.810 65.140 63.200 0.217 0.000 1.137 70 S HN 0.955 nan 8.310 nan 0.000 0.470 71 A N 0.407 123.396 122.820 0.281 0.000 2.549 71 A HA 0.758 5.125 4.320 0.079 0.000 0.297 71 A C -1.920 175.812 177.584 0.247 0.000 1.061 71 A CA -0.490 51.700 52.037 0.255 0.000 0.690 71 A CB 1.826 20.922 19.000 0.160 0.000 1.287 71 A HN 0.801 nan 8.150 nan 0.000 0.402 72 D N 1.808 122.361 120.400 0.256 0.000 2.454 72 D HA 0.319 5.006 4.640 0.079 0.000 0.247 72 D C 1.340 177.704 176.300 0.107 0.000 1.129 72 D CA 0.410 54.531 54.000 0.202 0.000 0.877 72 D CB 1.287 42.267 40.800 0.299 0.000 1.082 72 D HN 0.544 nan 8.370 nan 0.000 0.537 73 T N -0.159 114.438 114.554 0.072 0.000 2.881 73 T HA -0.182 4.215 4.350 0.079 0.000 0.270 73 T C 1.814 176.527 174.700 0.021 0.000 1.068 73 T CA 1.398 63.518 62.100 0.034 0.000 1.131 73 T CB -0.188 68.698 68.868 0.030 0.000 0.871 73 T HN 0.275 nan 8.240 nan 0.000 0.479 74 S N 1.510 117.231 115.700 0.035 0.000 2.447 74 S HA 0.031 4.548 4.470 0.079 0.000 0.233 74 S C 1.788 176.402 174.600 0.023 0.000 1.006 74 S CA 0.363 58.578 58.200 0.025 0.000 0.957 74 S CB -0.382 62.837 63.200 0.031 0.000 0.773 74 S HN 0.613 nan 8.310 nan 0.000 0.507 75 K N 0.631 121.053 120.400 0.038 0.000 2.358 75 K HA 0.228 4.596 4.320 0.079 0.000 0.197 75 K C 0.157 176.744 176.600 -0.022 0.000 1.025 75 K CA 0.107 56.411 56.287 0.030 0.000 1.104 75 K CB -0.018 32.536 32.500 0.091 0.000 0.855 75 K HN 0.313 nan 8.250 nan 0.000 0.531 76 N N 1.881 120.557 118.700 -0.040 0.000 2.727 76 N HA -0.143 4.645 4.740 0.079 0.000 0.249 76 N C -1.669 173.756 175.510 -0.141 0.000 1.048 76 N CA 1.014 54.002 53.050 -0.104 0.000 0.714 76 N CB -1.020 37.380 38.487 -0.145 0.000 0.959 76 N HN 0.083 nan 8.380 nan 0.000 0.544 77 T N -0.482 114.001 114.554 -0.119 0.000 2.912 77 T HA 0.811 5.209 4.350 0.079 0.000 0.299 77 T C -0.402 174.109 174.700 -0.316 0.000 1.052 77 T CA 0.009 61.968 62.100 -0.235 0.000 0.996 77 T CB 1.835 70.535 68.868 -0.278 0.000 1.070 77 T HN 0.402 nan 8.240 nan 0.000 0.465 78 A N 2.124 124.757 122.820 -0.312 0.000 2.330 78 A HA 0.922 5.289 4.320 0.079 0.000 0.329 78 A C -1.747 175.733 177.584 -0.173 0.000 1.135 78 A CA -0.644 51.312 52.037 -0.135 0.000 0.817 78 A CB 0.852 19.905 19.000 0.088 0.000 1.269 78 A HN 0.782 nan 8.150 nan 0.000 0.469 79 Y N -0.602 119.949 120.300 0.418 0.000 2.512 79 Y HA 0.603 5.199 4.550 0.076 0.000 0.348 79 Y C -0.656 175.252 175.900 0.012 0.000 0.990 79 Y CA -0.783 57.456 58.100 0.231 0.000 1.033 79 Y CB 2.217 40.731 38.460 0.091 0.000 1.259 79 Y HN 0.539 nan 8.280 nan 0.000 0.461 80 L N 3.180 124.227 121.223 -0.292 0.000 2.377 80 L HA 0.517 4.904 4.340 0.079 0.000 0.270 80 L C -0.695 175.945 176.870 -0.383 0.000 0.991 80 L CA -0.581 53.973 54.840 -0.476 0.000 0.851 80 L CB 1.219 42.605 42.059 -1.122 0.000 1.218 80 L HN 0.705 nan 8.230 nan 0.000 0.420 81 Q N 4.059 123.731 119.800 -0.214 0.000 2.260 81 Q HA 0.823 5.210 4.340 0.079 0.000 0.242 81 Q C -1.701 174.082 176.000 -0.362 0.000 0.932 81 Q CA 0.072 55.737 55.803 -0.231 0.000 0.891 81 Q CB 1.206 29.877 28.738 -0.112 0.000 1.222 81 Q HN 0.716 nan 8.270 nan 0.000 0.453 82 L N 2.239 123.498 121.223 0.059 0.000 2.643 82 L HA 0.509 4.896 4.340 0.079 0.000 0.256 82 L C -1.022 175.885 176.870 0.062 0.000 0.931 82 L CA -0.651 54.241 54.840 0.087 0.000 0.895 82 L CB 2.250 44.325 42.059 0.025 0.000 1.430 82 L HN 0.671 nan 8.230 nan 0.000 0.419 83 R N 0.508 121.055 120.500 0.079 0.000 2.832 83 R HA 0.687 5.074 4.340 0.079 0.000 0.271 83 R C 0.746 177.079 176.300 0.055 0.000 0.996 83 R CA -0.189 55.941 56.100 0.050 0.000 0.977 83 R CB 1.618 31.942 30.300 0.039 0.000 1.168 83 R HN 0.746 nan 8.270 nan 0.000 0.482 84 A N 1.549 124.392 122.820 0.038 0.000 1.948 84 A HA -0.208 4.160 4.320 0.079 0.000 0.220 84 A C 1.573 179.186 177.584 0.049 0.000 1.177 84 A CA 1.844 53.904 52.037 0.038 0.000 0.636 84 A CB -0.515 18.500 19.000 0.025 0.000 0.815 84 A HN 0.851 nan 8.150 nan 0.000 0.449 85 E N -0.042 120.185 120.200 0.045 0.000 2.516 85 E HA -0.134 4.264 4.350 0.079 0.000 0.199 85 E C -0.007 176.638 176.600 0.075 0.000 1.069 85 E CA 0.929 57.356 56.400 0.045 0.000 0.876 85 E CB -0.376 29.339 29.700 0.025 0.000 0.843 85 E HN 0.558 nan 8.360 nan 0.000 0.530 86 D N 1.510 121.982 120.400 0.119 0.000 2.355 86 D HA -0.007 4.681 4.640 0.079 0.000 0.218 86 D C -0.016 176.441 176.300 0.261 0.000 1.004 86 D CA 0.386 54.522 54.000 0.227 0.000 0.880 86 D CB 0.051 41.036 40.800 0.308 0.000 0.911 86 D HN 0.051 nan 8.370 nan 0.000 0.528 87 T N 1.560 116.208 114.554 0.157 0.000 2.831 87 T HA 0.389 4.787 4.350 0.079 0.000 0.291 87 T C 0.254 175.033 174.700 0.131 0.000 0.981 87 T CA 0.133 62.318 62.100 0.141 0.000 1.174 87 T CB 0.718 69.633 68.868 0.078 0.000 0.929 87 T HN 0.164 nan 8.240 nan 0.000 0.532 88 A N 3.138 126.063 122.820 0.175 0.000 2.522 88 A HA 0.582 4.950 4.320 0.079 0.000 0.291 88 A C -1.098 176.553 177.584 0.112 0.000 1.039 88 A CA -0.840 51.235 52.037 0.063 0.000 0.643 88 A CB 0.765 19.683 19.000 -0.137 0.000 1.310 88 A HN 0.561 nan 8.150 nan 0.000 0.436 89 V N 1.106 121.029 119.914 0.014 0.000 2.465 89 V HA 0.434 4.601 4.120 0.079 0.000 0.279 89 V C -1.021 174.988 176.094 -0.142 0.000 1.045 89 V CA -0.001 62.272 62.300 -0.044 0.000 0.938 89 V CB 0.585 32.330 31.823 -0.130 0.000 0.986 89 V HN 0.644 nan 8.190 nan 0.000 0.467 90 Y N 4.219 124.412 120.300 -0.178 0.000 2.341 90 Y HA 0.594 5.190 4.550 0.077 0.000 0.337 90 Y C -0.356 175.521 175.900 -0.038 0.000 1.014 90 Y CA -0.738 57.389 58.100 0.045 0.000 1.111 90 Y CB 1.301 39.823 38.460 0.104 0.000 1.194 90 Y HN 0.529 nan 8.280 nan 0.000 0.462 91 Y N 1.474 122.025 120.300 0.419 0.000 2.364 91 Y HA 0.411 5.008 4.550 0.078 0.000 0.340 91 Y C 0.138 176.205 175.900 0.279 0.000 0.975 91 Y CA -1.016 57.288 58.100 0.340 0.000 1.089 91 Y CB 1.341 39.910 38.460 0.182 0.000 1.192 91 Y HN 0.642 nan 8.280 nan 0.000 0.454 92 c N 3.127 121.818 118.600 0.152 0.000 2.652 92 c HA 0.847 5.465 4.570 0.079 0.000 0.412 92 c C 0.239 174.285 174.090 -0.074 0.000 1.294 92 c CA -0.073 56.053 56.329 -0.338 0.000 2.127 92 c CB -1.178 41.081 42.510 -0.419 0.000 2.691 92 c HN 0.892 nan 8.230 nan 0.000 0.615 93 A N 5.595 128.259 122.820 -0.259 0.000 2.572 93 A HA 0.810 5.177 4.320 0.079 0.000 0.295 93 A C -0.956 176.309 177.584 -0.533 0.000 1.072 93 A CA -0.699 51.023 52.037 -0.526 0.000 0.691 93 A CB 1.084 19.563 19.000 -0.868 0.000 1.291 93 A HN 0.897 nan 8.150 nan 0.000 0.404 94 R N 0.861 121.016 120.500 -0.575 0.000 2.474 94 R HA 0.511 4.899 4.340 0.079 0.000 0.295 94 R C -1.278 174.780 176.300 -0.404 0.000 0.980 94 R CA -0.368 55.534 56.100 -0.331 0.000 0.934 94 R CB 1.458 31.529 30.300 -0.382 0.000 1.101 94 R HN 0.742 nan 8.270 nan 0.000 0.469 95 W N 0.592 121.888 121.300 -0.007 0.000 2.761 95 W HA 0.402 5.113 4.660 0.086 0.000 0.340 95 W C 0.281 176.834 176.519 0.057 0.000 1.072 95 W CA -0.957 56.376 57.345 -0.020 0.000 1.215 95 W CB 2.137 31.565 29.460 -0.053 0.000 1.420 95 W HN 0.719 nan 8.180 nan 0.000 0.519 96 G N 0.051 108.981 108.800 0.217 0.000 2.563 96 G HA2 0.361 4.369 3.960 0.079 0.000 0.283 96 G HA3 0.361 4.369 3.960 0.079 0.000 0.283 96 G C 0.895 175.928 174.900 0.221 0.000 1.309 96 G CA -0.152 45.057 45.100 0.183 0.000 1.022 96 G HN 0.609 nan 8.290 nan 0.000 0.501 97 G N -0.748 108.176 108.800 0.208 0.000 2.708 97 G HA2 -0.055 3.952 3.960 0.079 0.000 0.210 97 G HA3 -0.055 3.952 3.960 0.079 0.000 0.210 97 G C 0.901 175.813 174.900 0.019 0.000 1.141 97 G CA 1.247 46.459 45.100 0.187 0.000 0.788 97 G HN 0.625 nan 8.290 nan 0.000 0.531 98 D N -1.079 119.320 120.400 -0.000 0.000 2.349 98 D HA 0.229 4.917 4.640 0.079 0.000 0.214 98 D C 1.357 177.610 176.300 -0.077 0.000 1.063 98 D CA -0.040 53.936 54.000 -0.039 0.000 0.847 98 D CB -0.468 40.321 40.800 -0.020 0.000 0.933 98 D HN 0.333 nan 8.370 nan 0.000 0.513 99 G N 2.217 110.949 108.800 -0.113 0.000 2.470 99 G HA2 0.041 4.048 3.960 0.079 0.000 0.286 99 G HA3 0.041 4.048 3.960 0.079 0.000 0.286 99 G C 0.304 175.231 174.900 0.044 0.000 1.115 99 G CA -0.067 44.922 45.100 -0.185 0.000 1.122 99 G HN 0.864 nan 8.290 nan 0.000 0.522 100 M N -2.414 116.913 119.600 -0.454 0.000 7.305 100 M HA -0.119 4.408 4.480 0.079 0.000 0.157 100 M C -0.535 175.499 176.300 -0.443 0.000 0.492 100 M CA 1.406 56.447 55.300 -0.431 0.000 1.310 100 M CB -1.433 30.891 32.600 -0.461 0.000 0.431 100 M HN 0.247 nan 8.290 nan 0.000 0.190 101 D N 0.569 120.746 120.400 -0.372 0.000 2.213 101 D HA 0.244 4.931 4.640 0.079 0.000 0.205 101 D C -0.055 175.745 176.300 -0.832 0.000 0.961 101 D CA 1.761 55.428 54.000 -0.555 0.000 0.853 101 D CB 0.049 40.553 40.800 -0.492 0.000 0.967 101 D HN 0.593 nan 8.370 nan 0.000 0.496 102 Y N -1.657 118.481 120.300 -0.271 0.000 2.524 102 Y HA 0.333 4.931 4.550 0.079 0.000 0.347 102 Y C -0.553 175.181 175.900 -0.277 0.000 1.005 102 Y CA -1.430 56.547 58.100 -0.205 0.000 1.025 102 Y CB 0.846 39.263 38.460 -0.071 0.000 1.275 102 Y HN -0.237 nan 8.280 nan 0.000 0.460 103 W N 1.400 122.745 121.300 0.075 0.000 2.202 103 W HA 0.492 5.199 4.660 0.078 0.000 0.332 103 W C 0.915 177.504 176.519 0.116 0.000 1.263 103 W CA -0.009 57.354 57.345 0.030 0.000 1.223 103 W CB 0.648 30.060 29.460 -0.079 0.000 1.128 103 W HN 0.716 nan 8.180 nan 0.000 0.573 104 G N 0.826 109.883 108.800 0.429 0.000 2.553 104 G HA2 0.030 4.038 3.960 0.079 0.000 0.278 104 G HA3 0.030 4.038 3.960 0.079 0.000 0.278 104 G C 0.304 175.437 174.900 0.389 0.000 1.349 104 G CA -0.391 44.903 45.100 0.322 0.000 1.037 104 G HN 0.638 nan 8.290 nan 0.000 0.508 105 Q N -0.720 119.234 119.800 0.257 0.000 2.230 105 Q HA 0.254 4.642 4.340 0.079 0.000 0.202 105 Q C 1.391 177.481 176.000 0.150 0.000 0.963 105 Q CA 0.803 56.727 55.803 0.202 0.000 0.866 105 Q CB -0.073 28.733 28.738 0.114 0.000 0.931 105 Q HN 1.061 nan 8.270 nan 0.000 0.452 106 G N -0.115 108.723 108.800 0.064 0.000 2.781 106 G HA2 -0.182 3.825 3.960 0.079 0.000 0.683 106 G HA3 -0.182 3.825 3.960 0.079 0.000 0.683 106 G C -0.645 174.171 174.900 -0.141 0.000 1.390 106 G CA -0.454 44.441 45.100 -0.342 0.000 0.850 106 G HN 0.069 nan 8.290 nan 0.000 0.557 107 T N 0.863 115.340 114.554 -0.127 0.000 2.879 107 T HA 0.520 4.917 4.350 0.079 0.000 0.290 107 T C -0.142 174.555 174.700 -0.006 0.000 0.993 107 T CA -0.403 61.686 62.100 -0.018 0.000 0.975 107 T CB 1.637 70.535 68.868 0.049 0.000 0.981 107 T HN 1.051 nan 8.240 nan 0.000 0.439 108 L N 5.087 126.306 121.223 -0.006 0.000 2.331 108 L HA 0.623 5.011 4.340 0.079 0.000 0.278 108 L C -0.841 176.038 176.870 0.015 0.000 1.106 108 L CA -0.025 54.829 54.840 0.024 0.000 0.824 108 L CB 0.650 42.716 42.059 0.011 0.000 1.142 108 L HN 0.431 nan 8.230 nan 0.000 0.443 109 V N 4.543 124.496 119.914 0.064 0.000 2.378 109 V HA 0.495 4.663 4.120 0.079 0.000 0.288 109 V C -0.147 175.976 176.094 0.049 0.000 1.016 109 V CA -0.450 61.847 62.300 -0.004 0.000 0.840 109 V CB 1.664 33.414 31.823 -0.121 0.000 0.994 109 V HN 0.871 nan 8.190 nan 0.000 0.431 110 T N 4.561 119.121 114.554 0.011 0.000 2.786 110 T HA 0.569 4.966 4.350 0.079 0.000 0.283 110 T C -0.439 174.267 174.700 0.010 0.000 0.992 110 T CA -0.421 61.692 62.100 0.022 0.000 0.954 110 T CB 1.603 70.479 68.868 0.014 0.000 0.934 110 T HN 0.308 nan 8.240 nan 0.000 0.440 111 V N 4.029 123.957 119.914 0.024 0.000 2.326 111 V HA 0.734 4.901 4.120 0.079 0.000 0.281 111 V C 0.010 176.114 176.094 0.016 0.000 1.015 111 V CA -0.568 61.741 62.300 0.016 0.000 0.823 111 V CB 0.701 32.541 31.823 0.029 0.000 1.009 111 V HN 1.105 nan 8.190 nan 0.000 0.436 112 S N 0.000 115.705 115.700 0.008 0.000 2.498 112 S HA 0.000 4.518 4.470 0.079 0.000 0.327 112 S CA 0.000 58.205 58.200 0.007 0.000 1.107 112 S CB 0.000 63.205 63.200 0.008 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517