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_C 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 0.000 176.518 176.600 -0.137 0.000 1.382 1 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 1 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 2 V N 4.089 123.827 119.914 -0.293 0.000 2.585 2 V HA 0.133 4.251 4.120 -0.003 0.000 0.296 2 V C 0.159 176.092 176.094 -0.267 0.000 1.035 2 V CA 0.637 62.702 62.300 -0.391 0.000 1.084 2 V CB 1.034 32.170 31.823 -1.145 0.000 0.953 2 V HN 0.605 nan 8.190 nan 0.000 0.483 3 Q N 4.280 124.036 119.800 -0.074 0.000 2.416 3 Q HA 0.658 4.996 4.340 -0.003 0.000 0.281 3 Q C -1.527 174.502 176.000 0.048 0.000 1.067 3 Q CA -0.820 54.960 55.803 -0.039 0.000 0.809 3 Q CB 3.065 31.783 28.738 -0.034 0.000 1.418 3 Q HN 0.560 nan 8.270 nan 0.000 0.411 4 L N 2.071 123.316 121.223 0.036 0.000 2.376 4 L HA 0.611 4.949 4.340 -0.003 0.000 0.275 4 L C -0.757 176.139 176.870 0.044 0.000 0.987 4 L CA -1.116 53.760 54.840 0.060 0.000 0.828 4 L CB 1.922 44.025 42.059 0.073 0.000 1.249 4 L HN 0.418 nan 8.230 nan 0.000 0.409 5 V N 0.016 119.951 119.914 0.034 0.000 2.407 5 V HA 0.559 4.677 4.120 -0.003 0.000 0.291 5 V C -0.396 175.742 176.094 0.073 0.000 1.018 5 V CA -0.695 61.633 62.300 0.047 0.000 0.842 5 V CB 1.408 33.246 31.823 0.025 0.000 0.996 5 V HN 0.709 nan 8.190 nan 0.000 0.426 6 E N 3.356 123.625 120.200 0.114 0.000 2.248 6 E HA 0.816 5.164 4.350 -0.003 0.000 0.272 6 E C 0.087 176.771 176.600 0.140 0.000 1.008 6 E CA -0.228 56.275 56.400 0.170 0.000 0.856 6 E CB 1.921 31.769 29.700 0.247 0.000 1.120 6 E HN 1.104 nan 8.360 nan 0.000 0.397 7 S N -0.380 115.410 115.700 0.149 0.000 2.672 7 S HA 0.722 5.190 4.470 -0.003 0.000 0.271 7 S C 0.496 175.150 174.600 0.091 0.000 1.171 7 S CA -0.408 57.855 58.200 0.105 0.000 0.817 7 S CB 1.426 64.675 63.200 0.082 0.000 1.150 7 S HN 0.974 nan 8.310 nan 0.000 0.478 8 G N -0.640 108.191 108.800 0.051 0.000 2.176 8 G HA2 0.074 4.033 3.960 -0.003 0.000 0.232 8 G HA3 0.074 4.033 3.960 -0.003 0.000 0.232 8 G C 0.678 175.560 174.900 -0.031 0.000 0.986 8 G CA 0.169 45.274 45.100 0.008 0.000 0.643 8 G HN 1.510 nan 8.290 nan 0.000 0.522 9 G N -0.594 108.205 108.800 -0.003 0.000 2.651 9 G HA2 0.776 4.734 3.960 -0.003 0.000 0.260 9 G HA3 0.776 4.734 3.960 -0.003 0.000 0.260 9 G C 0.630 175.520 174.900 -0.017 0.000 1.216 9 G CA 0.810 45.901 45.100 -0.016 0.000 0.913 9 G HN 1.676 nan 8.290 nan 0.000 0.535 10 G N -1.718 107.072 108.800 -0.017 0.000 2.336 10 G HA2 0.501 4.460 3.960 -0.003 0.000 0.286 10 G HA3 0.501 4.460 3.960 -0.003 0.000 0.286 10 G C -2.091 172.804 174.900 -0.009 0.000 1.269 10 G CA -0.353 44.739 45.100 -0.012 0.000 0.873 10 G HN 1.335 nan 8.290 nan 0.000 0.494 11 L N 0.859 122.076 121.223 -0.010 0.000 2.376 11 L HA 0.841 5.179 4.340 -0.003 0.000 0.275 11 L C -0.099 176.764 176.870 -0.012 0.000 0.987 11 L CA -0.868 53.970 54.840 -0.003 0.000 0.828 11 L CB 1.470 43.532 42.059 0.004 0.000 1.249 11 L HN 1.359 nan 8.230 nan 0.000 0.409 12 V N 1.590 121.497 119.914 -0.013 0.000 3.141 12 V HA 0.669 4.787 4.120 -0.003 0.000 0.312 12 V C -0.413 175.678 176.094 -0.006 0.000 1.157 12 V CA -0.895 61.395 62.300 -0.016 0.000 1.041 12 V CB 1.710 33.515 31.823 -0.030 0.000 1.071 12 V HN 0.815 nan 8.190 nan 0.000 0.441 13 Q N 0.835 120.632 119.800 -0.006 0.000 2.256 13 Q HA 0.459 4.798 4.340 -0.003 0.000 0.232 13 Q C -2.532 173.469 176.000 0.002 0.000 0.965 13 Q CA -1.804 53.998 55.803 -0.000 0.000 0.908 13 Q CB 0.857 29.594 28.738 -0.001 0.000 1.209 13 Q HN 0.565 nan 8.270 nan 0.000 0.489 14 P HA -0.079 nan 4.420 nan 0.000 0.264 14 P C 0.393 177.696 177.300 0.004 0.000 1.183 14 P CA 1.253 64.359 63.100 0.010 0.000 0.763 14 P CB 0.320 32.026 31.700 0.011 0.000 0.807 15 G N 1.595 110.399 108.800 0.006 0.000 2.234 15 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.235 15 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.235 15 G C 0.658 175.554 174.900 -0.006 0.000 0.997 15 G CA -0.132 44.968 45.100 0.001 0.000 0.623 15 G HN 0.882 nan 8.290 nan 0.000 0.514 16 G N -0.288 108.506 108.800 -0.011 0.000 2.588 16 G HA2 0.602 4.560 3.960 -0.003 0.000 0.278 16 G HA3 0.602 4.560 3.960 -0.003 0.000 0.278 16 G C -0.017 174.858 174.900 -0.041 0.000 1.307 16 G CA 0.811 45.896 45.100 -0.025 0.000 1.016 16 G HN 1.060 nan 8.290 nan 0.000 0.503 17 S N -1.576 114.087 115.700 -0.063 0.000 2.595 17 S HA 0.740 5.209 4.470 -0.003 0.000 0.281 17 S C -0.802 173.722 174.600 -0.127 0.000 1.117 17 S CA -0.422 57.718 58.200 -0.100 0.000 0.873 17 S CB 1.762 64.907 63.200 -0.091 0.000 1.108 17 S HN 0.491 nan 8.310 nan 0.000 0.477 18 L N 1.139 122.247 121.223 -0.192 0.000 2.409 18 L HA 0.656 4.994 4.340 -0.003 0.000 0.255 18 L C -0.661 176.061 176.870 -0.248 0.000 1.027 18 L CA -0.750 53.969 54.840 -0.201 0.000 0.834 18 L CB 2.309 44.230 42.059 -0.230 0.000 1.426 18 L HN 0.516 nan 8.230 nan 0.000 0.411 19 R N 1.730 122.112 120.500 -0.195 0.000 2.483 19 R HA 0.614 4.953 4.340 -0.003 0.000 0.303 19 R C -1.641 174.570 176.300 -0.148 0.000 0.987 19 R CA -0.546 55.441 56.100 -0.189 0.000 0.881 19 R CB 1.174 31.408 30.300 -0.109 0.000 1.177 19 R HN 0.551 nan 8.270 nan 0.000 0.451 20 L N 2.359 123.426 121.223 -0.260 0.000 2.399 20 L HA 0.458 4.796 4.340 -0.003 0.000 0.266 20 L C 0.024 176.929 176.870 0.058 0.000 1.114 20 L CA -0.545 54.199 54.840 -0.160 0.000 0.804 20 L CB 1.789 43.608 42.059 -0.400 0.000 1.146 20 L HN 0.604 nan 8.230 nan 0.000 0.451 21 S N 0.449 116.275 115.700 0.210 0.000 2.526 21 S HA 0.443 4.911 4.470 -0.003 0.000 0.293 21 S C -1.156 173.607 174.600 0.271 0.000 1.092 21 S CA -0.547 57.783 58.200 0.218 0.000 0.980 21 S CB 1.986 65.281 63.200 0.158 0.000 1.048 21 S HN 0.697 nan 8.310 nan 0.000 0.483 22 c N 3.527 122.219 118.600 0.154 0.000 2.383 22 c HA 0.809 5.378 4.570 -0.003 0.000 0.330 22 c C 0.040 174.083 174.090 -0.079 0.000 1.168 22 c CA -0.435 55.917 56.329 0.038 0.000 1.374 22 c CB -1.104 41.326 42.510 -0.133 0.000 2.014 22 c HN 0.950 nan 8.230 nan 0.000 0.439 23 A N 4.951 127.738 122.820 -0.056 0.000 2.260 23 A HA 0.762 5.081 4.320 -0.003 0.000 0.308 23 A C 0.404 177.922 177.584 -0.110 0.000 1.254 23 A CA 0.052 52.031 52.037 -0.096 0.000 0.874 23 A CB 0.590 19.554 19.000 -0.060 0.000 1.153 23 A HN 1.720 nan 8.150 nan 0.000 0.527 24 A N 2.315 125.004 122.820 -0.218 0.000 2.401 24 A HA 0.592 4.910 4.320 -0.003 0.000 0.259 24 A C 0.530 177.924 177.584 -0.318 0.000 1.103 24 A CA 0.248 52.057 52.037 -0.379 0.000 0.789 24 A CB 0.275 18.670 19.000 -1.010 0.000 1.035 24 A HN 1.414 nan 8.150 nan 0.000 0.491 25 S N 1.060 116.651 115.700 -0.182 0.000 2.521 25 S HA 0.610 5.079 4.470 -0.003 0.000 0.295 25 S C 0.698 175.281 174.600 -0.028 0.000 1.098 25 S CA 0.597 58.727 58.200 -0.116 0.000 0.999 25 S CB 1.027 64.192 63.200 -0.058 0.000 1.034 25 S HN 2.535 nan 8.310 nan 0.000 0.483 26 G N 2.689 111.466 108.800 -0.039 0.000 2.176 26 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.253 26 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.253 26 G C -0.099 174.883 174.900 0.137 0.000 0.979 26 G CA 0.619 45.735 45.100 0.027 0.000 0.641 26 G HN 1.758 nan 8.290 nan 0.000 0.530 27 F N -1.859 118.029 119.950 -0.103 0.000 2.773 27 F HA 0.725 5.250 4.527 -0.002 0.000 0.314 27 F C -1.226 174.542 175.800 -0.053 0.000 1.160 27 F CA -1.720 56.232 58.000 -0.080 0.000 0.920 27 F CB 0.567 39.507 39.000 -0.100 0.000 1.323 27 F HN -0.080 nan 8.300 nan 0.000 0.457 28 N N 2.282 120.957 118.700 -0.041 0.000 2.400 28 N HA 0.366 5.104 4.740 -0.003 0.000 0.288 28 N C 1.049 176.548 175.510 -0.018 0.000 1.024 28 N CA -0.465 52.504 53.050 -0.135 0.000 0.894 28 N CB 2.237 40.710 38.487 -0.022 0.000 1.173 28 N HN 0.915 nan 8.380 nan 0.000 0.487 29 I N -0.709 119.782 120.570 -0.131 0.000 2.756 29 I HA -0.106 4.063 4.170 -0.003 0.000 0.262 29 I C 1.404 177.581 176.117 0.099 0.000 1.225 29 I CA 1.027 62.363 61.300 0.059 0.000 1.472 29 I CB -0.023 37.968 38.000 -0.015 0.000 1.094 29 I HN 0.219 nan 8.210 nan 0.000 0.454 30 K N 1.169 121.600 120.400 0.050 0.000 2.280 30 K HA -0.117 4.201 4.320 -0.003 0.000 0.202 30 K C 1.005 177.640 176.600 0.058 0.000 1.047 30 K CA 1.308 57.619 56.287 0.041 0.000 0.942 30 K CB -0.185 32.328 32.500 0.022 0.000 0.739 30 K HN 0.451 nan 8.250 nan 0.000 0.457 31 D N 0.840 121.303 120.400 0.105 0.000 2.363 31 D HA -0.044 4.594 4.640 -0.003 0.000 0.226 31 D C 0.761 177.136 176.300 0.125 0.000 1.020 31 D CA 0.739 54.805 54.000 0.110 0.000 0.892 31 D CB 0.300 41.178 40.800 0.131 0.000 0.900 31 D HN 0.334 nan 8.370 nan 0.000 0.531 32 T N -3.478 111.162 114.554 0.143 0.000 2.787 32 T HA 0.421 4.769 4.350 -0.003 0.000 0.297 32 T C -0.804 173.998 174.700 0.171 0.000 1.221 32 T CA -0.893 61.325 62.100 0.196 0.000 1.006 32 T CB 1.372 70.388 68.868 0.246 0.000 1.328 32 T HN -0.185 nan 8.240 nan 0.000 0.509 33 Y N 0.126 120.563 120.300 0.228 0.000 2.320 33 Y HA 0.716 5.265 4.550 -0.003 0.000 0.324 33 Y C 0.292 176.415 175.900 0.372 0.000 1.190 33 Y CA -0.671 57.578 58.100 0.248 0.000 1.215 33 Y CB 1.326 39.892 38.460 0.176 0.000 1.221 33 Y HN 0.723 nan 8.280 nan 0.000 0.486 34 I N 1.778 122.634 120.570 0.477 0.000 2.689 34 I HA 0.871 5.040 4.170 -0.003 0.000 0.299 34 I C -0.244 176.113 176.117 0.400 0.000 1.059 34 I CA -0.134 61.400 61.300 0.391 0.000 1.055 34 I CB 1.762 39.881 38.000 0.198 0.000 1.243 34 I HN 0.704 nan 8.210 nan 0.000 0.425 35 G N 5.221 114.235 108.800 0.357 0.000 2.427 35 G HA2 0.300 4.258 3.960 -0.003 0.000 0.306 35 G HA3 0.300 4.258 3.960 -0.003 0.000 0.306 35 G C -2.394 172.570 174.900 0.106 0.000 1.280 35 G CA -0.586 44.746 45.100 0.386 0.000 0.837 35 G HN 0.532 nan 8.290 nan 0.000 0.482 36 W N -0.104 121.378 121.300 0.303 0.000 2.936 36 W HA 0.658 5.316 4.660 -0.003 0.000 0.338 36 W C -0.858 175.667 176.519 0.011 0.000 1.121 36 W CA -0.593 56.827 57.345 0.125 0.000 1.209 36 W CB 2.268 31.800 29.460 0.121 0.000 1.420 36 W HN 0.391 nan 8.180 nan 0.000 0.516 37 V N 2.764 122.628 119.914 -0.084 0.000 2.914 37 V HA 0.606 4.725 4.120 -0.003 0.000 0.314 37 V C -0.241 175.613 176.094 -0.401 0.000 1.084 37 V CA -1.085 61.038 62.300 -0.294 0.000 0.963 37 V CB 2.464 33.945 31.823 -0.570 0.000 1.025 37 V HN 0.571 nan 8.190 nan 0.000 0.432 38 R N 2.296 122.619 120.500 -0.295 0.000 2.795 38 R HA 0.825 5.164 4.340 -0.003 0.000 0.275 38 R C -0.959 175.235 176.300 -0.176 0.000 0.981 38 R CA -1.019 54.840 56.100 -0.402 0.000 0.917 38 R CB 2.390 32.161 30.300 -0.881 0.000 1.202 38 R HN 0.650 nan 8.270 nan 0.000 0.469 39 R N 2.101 122.539 120.500 -0.103 0.000 2.422 39 R HA 0.485 4.823 4.340 -0.003 0.000 0.307 39 R C -1.173 175.109 176.300 -0.030 0.000 1.004 39 R CA -0.299 55.793 56.100 -0.014 0.000 0.882 39 R CB 1.745 32.086 30.300 0.067 0.000 1.164 39 R HN 0.855 nan 8.270 nan 0.000 0.489 40 A N 4.842 127.642 122.820 -0.033 0.000 2.271 40 A HA 0.561 4.880 4.320 -0.003 0.000 0.288 40 A C -2.261 175.328 177.584 0.009 0.000 1.094 40 A CA -1.681 50.351 52.037 -0.009 0.000 0.828 40 A CB 0.131 19.126 19.000 -0.009 0.000 1.091 40 A HN 0.562 nan 8.150 nan 0.000 0.493 41 P HA 0.267 nan 4.420 nan 0.000 0.262 41 P C 0.853 178.161 177.300 0.013 0.000 1.199 41 P CA 1.724 64.836 63.100 0.019 0.000 0.763 41 P CB 0.470 32.183 31.700 0.023 0.000 0.790 42 G N 1.638 110.445 108.800 0.011 0.000 2.168 42 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.263 42 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.263 42 G C 0.169 175.073 174.900 0.007 0.000 0.977 42 G CA 0.137 45.242 45.100 0.009 0.000 0.659 42 G HN 0.493 nan 8.290 nan 0.000 0.533 43 K N 0.211 120.615 120.400 0.006 0.000 2.238 43 K HA 0.700 5.019 4.320 -0.003 0.000 0.239 43 K C 0.788 177.391 176.600 0.005 0.000 0.987 43 K CA -0.136 56.154 56.287 0.004 0.000 0.857 43 K CB 1.081 33.583 32.500 0.002 0.000 1.154 43 K HN 0.360 nan 8.250 nan 0.000 0.439 44 G N 0.268 109.072 108.800 0.006 0.000 2.572 44 G HA2 0.159 4.117 3.960 -0.003 0.000 0.261 44 G HA3 0.159 4.117 3.960 -0.003 0.000 0.261 44 G C -0.413 174.496 174.900 0.014 0.000 1.197 44 G CA -0.380 44.725 45.100 0.009 0.000 0.870 44 G HN 0.484 nan 8.290 nan 0.000 0.548 45 E N -0.373 119.840 120.200 0.023 0.000 2.467 45 E HA 0.071 4.419 4.350 -0.003 0.000 0.264 45 E C -0.073 176.551 176.600 0.041 0.000 1.020 45 E CA 0.707 57.130 56.400 0.038 0.000 0.945 45 E CB 0.772 30.512 29.700 0.066 0.000 0.942 45 E HN 0.537 nan 8.360 nan 0.000 0.449 46 E N 3.059 123.276 120.200 0.029 0.000 2.241 46 E HA 0.113 4.462 4.350 -0.003 0.000 0.263 46 E C -1.486 175.175 176.600 0.101 0.000 0.882 46 E CA -0.758 55.678 56.400 0.061 0.000 0.769 46 E CB 0.748 30.453 29.700 0.009 0.000 1.185 46 E HN 0.451 nan 8.360 nan 0.000 0.415 47 W N 5.669 126.979 121.300 0.016 0.000 2.210 47 W HA 0.173 4.831 4.660 -0.002 0.000 0.330 47 W C -0.384 176.179 176.519 0.073 0.000 1.334 47 W CA 0.055 57.436 57.345 0.060 0.000 1.227 47 W CB 0.954 30.457 29.460 0.072 0.000 1.178 47 W HN 0.396 nan 8.180 nan 0.000 0.560 48 V N 4.326 123.802 119.914 -0.730 0.000 2.743 48 V HA 0.525 4.644 4.120 -0.003 0.000 0.237 48 V C 0.680 176.151 176.094 -1.038 0.000 1.113 48 V CA 0.845 62.788 62.300 -0.595 0.000 1.141 48 V CB -0.547 31.262 31.823 -0.022 0.000 0.873 48 V HN 0.771 nan 8.190 nan 0.000 0.486 49 A N -0.156 122.064 122.820 -1.000 0.000 2.597 49 A HA 0.749 5.067 4.320 -0.003 0.000 0.292 49 A C -0.800 176.770 177.584 -0.022 0.000 1.057 49 A CA 0.255 51.920 52.037 -0.620 0.000 0.674 49 A CB 1.519 20.354 19.000 -0.275 0.000 1.278 49 A HN 0.603 nan 8.150 nan 0.000 0.416 50 S N 0.222 115.975 115.700 0.089 0.000 2.579 50 S HA 0.889 5.357 4.470 -0.003 0.000 0.272 50 S C -0.495 174.188 174.600 0.138 0.000 1.141 50 S CA -0.089 58.232 58.200 0.201 0.000 0.843 50 S CB 1.477 64.711 63.200 0.057 0.000 1.122 50 S HN 1.910 nan 8.310 nan 0.000 0.468 51 I N -0.212 120.507 120.570 0.248 0.000 3.939 51 I HA 0.645 4.813 4.170 -0.003 0.000 0.268 51 I C -2.631 173.538 176.117 0.087 0.000 1.087 51 I CA -2.307 59.086 61.300 0.155 0.000 1.350 51 I CB 2.244 40.315 38.000 0.118 0.000 1.285 51 I HN 0.603 nan 8.210 nan 0.000 0.417 52 P HA 0.179 nan 4.420 nan 0.000 0.518 52 P C 0.561 177.869 177.300 0.014 0.000 1.141 52 P CA 0.181 63.294 63.100 0.021 0.000 2.301 52 P CB 1.198 32.921 31.700 0.038 0.000 1.242 53 T N 1.144 115.692 114.554 -0.010 0.000 2.737 53 T HA -0.148 4.200 4.350 -0.003 0.000 0.269 53 T C 1.175 175.880 174.700 0.009 0.000 1.040 53 T CA 2.279 64.377 62.100 -0.004 0.000 1.142 53 T CB -0.559 68.297 68.868 -0.020 0.000 0.861 53 T HN 0.244 nan 8.240 nan 0.000 0.456 54 N N -1.075 117.635 118.700 0.016 0.000 2.118 54 N HA 0.295 5.033 4.740 -0.003 0.000 0.226 54 N C 1.070 176.625 175.510 0.074 0.000 1.305 54 N CA 0.604 53.678 53.050 0.040 0.000 0.890 54 N CB 0.113 38.618 38.487 0.030 0.000 1.118 54 N HN 0.327 nan 8.380 nan 0.000 0.511 55 G N -0.127 108.719 108.800 0.078 0.000 2.179 55 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.260 55 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.260 55 G C -0.277 174.700 174.900 0.128 0.000 0.977 55 G CA 0.268 45.425 45.100 0.095 0.000 0.641 55 G HN 0.566 nan 8.290 nan 0.000 0.533 56 Y N 2.917 123.227 120.300 0.017 0.000 2.717 56 Y HA 0.388 4.936 4.550 -0.003 0.000 0.330 56 Y C 1.048 176.988 175.900 0.066 0.000 1.217 56 Y CA 0.821 58.947 58.100 0.043 0.000 1.506 56 Y CB 0.497 38.974 38.460 0.027 0.000 1.268 56 Y HN 0.520 nan 8.280 nan 0.000 0.561 57 T N 5.682 119.916 114.554 -0.533 0.000 2.924 57 T HA 0.781 5.130 4.350 -0.003 0.000 0.291 57 T C -0.890 173.440 174.700 -0.617 0.000 1.045 57 T CA -1.299 60.531 62.100 -0.451 0.000 1.015 57 T CB 1.972 70.683 68.868 -0.262 0.000 1.103 57 T HN 0.572 nan 8.240 nan 0.000 0.496 58 R N 0.904 121.150 120.500 -0.422 0.000 2.686 58 R HA 0.518 4.856 4.340 -0.003 0.000 0.283 58 R C -1.756 174.367 176.300 -0.296 0.000 0.978 58 R CA -0.665 55.334 56.100 -0.168 0.000 0.897 58 R CB 1.805 32.160 30.300 0.092 0.000 1.192 58 R HN 0.807 nan 8.270 nan 0.000 0.457 59 Y N -0.399 119.954 120.300 0.089 0.000 2.477 59 Y HA 0.549 5.097 4.550 -0.003 0.000 0.347 59 Y C 0.380 176.216 175.900 -0.107 0.000 0.981 59 Y CA -1.000 57.011 58.100 -0.148 0.000 1.033 59 Y CB 2.075 40.473 38.460 -0.104 0.000 1.245 59 Y HN 0.715 nan 8.280 nan 0.000 0.455 60 A N 1.507 124.168 122.820 -0.265 0.000 2.462 60 A HA 0.107 4.425 4.320 -0.003 0.000 0.243 60 A C 0.729 178.311 177.584 -0.003 0.000 1.076 60 A CA -0.228 51.786 52.037 -0.038 0.000 0.773 60 A CB 0.121 19.015 19.000 -0.177 0.000 1.010 60 A HN 0.889 nan 8.150 nan 0.000 0.493 61 D N 1.417 121.840 120.400 0.038 0.000 2.182 61 D HA -0.155 4.484 4.640 -0.003 0.000 0.201 61 D C 2.247 178.502 176.300 -0.074 0.000 0.986 61 D CA 2.015 56.011 54.000 -0.007 0.000 0.847 61 D CB -0.217 40.591 40.800 0.013 0.000 0.942 61 D HN 0.699 nan 8.370 nan 0.000 0.467 62 S N -0.148 115.499 115.700 -0.089 0.000 2.500 62 S HA -0.101 4.367 4.470 -0.003 0.000 0.239 62 S C 1.801 176.242 174.600 -0.265 0.000 0.989 62 S CA 1.054 59.171 58.200 -0.140 0.000 0.951 62 S CB -0.207 62.925 63.200 -0.114 0.000 0.759 62 S HN 0.255 nan 8.310 nan 0.000 0.523 63 V N -3.235 116.479 119.914 -0.334 0.000 3.432 63 V HA 0.461 4.579 4.120 -0.003 0.000 0.298 63 V C 0.279 176.132 176.094 -0.403 0.000 1.464 63 V CA -0.690 61.253 62.300 -0.596 0.000 1.046 63 V CB -0.640 30.638 31.823 -0.909 0.000 0.887 63 V HN 0.224 nan 8.190 nan 0.000 0.441 64 K N 1.506 121.747 120.400 -0.265 0.000 2.451 64 K HA 0.434 4.752 4.320 -0.003 0.000 0.280 64 K C 1.364 177.816 176.600 -0.248 0.000 1.020 64 K CA 1.367 57.484 56.287 -0.282 0.000 1.008 64 K CB 0.307 32.709 32.500 -0.163 0.000 0.917 64 K HN 0.805 nan 8.250 nan 0.000 0.478 65 G N 3.507 112.140 108.800 -0.278 0.000 2.199 65 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.254 65 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.254 65 G C 0.846 175.674 174.900 -0.119 0.000 0.982 65 G CA 0.493 45.489 45.100 -0.174 0.000 0.632 65 G HN 0.708 nan 8.290 nan 0.000 0.529 66 R N -1.522 118.911 120.500 -0.111 0.000 2.276 66 R HA 0.372 4.710 4.340 -0.003 0.000 0.195 66 R C 0.115 176.570 176.300 0.259 0.000 0.908 66 R CA 0.193 56.312 56.100 0.032 0.000 1.083 66 R CB 0.413 30.704 30.300 -0.014 0.000 1.182 66 R HN 0.242 nan 8.270 nan 0.000 0.608 67 F N 0.990 120.849 119.950 -0.152 0.000 2.458 67 F HA 0.428 4.953 4.527 -0.003 0.000 0.330 67 F C 0.147 175.885 175.800 -0.103 0.000 1.082 67 F CA -1.048 56.889 58.000 -0.106 0.000 0.995 67 F CB 1.971 40.942 39.000 -0.048 0.000 1.170 67 F HN -0.297 nan 8.300 nan 0.000 0.478 68 T N 4.256 118.910 114.554 0.165 0.000 2.881 68 T HA 0.469 4.817 4.350 -0.003 0.000 0.291 68 T C -0.566 174.278 174.700 0.241 0.000 0.990 68 T CA -0.387 61.838 62.100 0.207 0.000 0.976 68 T CB 1.450 70.367 68.868 0.082 0.000 0.970 68 T HN 0.490 nan 8.240 nan 0.000 0.438 69 I N 3.610 124.404 120.570 0.373 0.000 2.428 69 I HA 0.686 4.854 4.170 -0.003 0.000 0.296 69 I C -0.006 176.241 176.117 0.217 0.000 0.985 69 I CA 0.057 61.494 61.300 0.229 0.000 1.260 69 I CB 0.825 38.921 38.000 0.161 0.000 1.389 69 I HN 0.813 nan 8.210 nan 0.000 0.484 70 S N 5.689 121.543 115.700 0.256 0.000 2.671 70 S HA 0.946 5.414 4.470 -0.003 0.000 0.277 70 S C -1.055 173.732 174.600 0.312 0.000 1.165 70 S CA -0.651 57.697 58.200 0.246 0.000 0.822 70 S CB 1.783 65.107 63.200 0.206 0.000 1.150 70 S HN 0.958 nan 8.310 nan 0.000 0.479 71 A N 0.353 123.330 122.820 0.261 0.000 2.572 71 A HA 0.763 5.081 4.320 -0.003 0.000 0.295 71 A C -1.952 175.769 177.584 0.228 0.000 1.072 71 A CA -0.487 51.687 52.037 0.227 0.000 0.691 71 A CB 1.824 20.901 19.000 0.128 0.000 1.291 71 A HN 0.809 nan 8.150 nan 0.000 0.404 72 D N 1.647 122.184 120.400 0.228 0.000 2.454 72 D HA 0.323 4.962 4.640 -0.003 0.000 0.247 72 D C 1.289 177.642 176.300 0.087 0.000 1.129 72 D CA 0.408 54.516 54.000 0.180 0.000 0.877 72 D CB 1.404 42.367 40.800 0.271 0.000 1.082 72 D HN 0.548 nan 8.370 nan 0.000 0.537 73 T N -0.095 114.493 114.554 0.057 0.000 2.915 73 T HA -0.168 4.181 4.350 -0.003 0.000 0.269 73 T C 1.783 176.488 174.700 0.009 0.000 1.071 73 T CA 1.362 63.475 62.100 0.021 0.000 1.132 73 T CB -0.168 68.711 68.868 0.019 0.000 0.878 73 T HN 0.268 nan 8.240 nan 0.000 0.479 74 S N 1.470 117.184 115.700 0.024 0.000 2.447 74 S HA 0.042 4.510 4.470 -0.003 0.000 0.233 74 S C 1.808 176.415 174.600 0.012 0.000 1.006 74 S CA 0.335 58.545 58.200 0.016 0.000 0.957 74 S CB -0.364 62.850 63.200 0.023 0.000 0.773 74 S HN 0.612 nan 8.310 nan 0.000 0.507 75 K N 0.551 120.966 120.400 0.024 0.000 2.358 75 K HA 0.233 4.552 4.320 -0.003 0.000 0.197 75 K C 0.116 176.694 176.600 -0.036 0.000 1.025 75 K CA 0.117 56.413 56.287 0.015 0.000 1.104 75 K CB -0.004 32.540 32.500 0.073 0.000 0.855 75 K HN 0.309 nan 8.250 nan 0.000 0.531 76 N N 1.781 120.447 118.700 -0.056 0.000 2.727 76 N HA -0.139 4.599 4.740 -0.003 0.000 0.249 76 N C -1.669 173.747 175.510 -0.155 0.000 1.048 76 N CA 1.013 53.989 53.050 -0.123 0.000 0.714 76 N CB -0.986 37.402 38.487 -0.165 0.000 0.959 76 N HN 0.081 nan 8.380 nan 0.000 0.544 77 T N -0.517 113.959 114.554 -0.131 0.000 2.912 77 T HA 0.823 5.172 4.350 -0.003 0.000 0.299 77 T C -0.507 174.003 174.700 -0.317 0.000 1.052 77 T CA 0.017 61.976 62.100 -0.236 0.000 0.996 77 T CB 1.860 70.573 68.868 -0.258 0.000 1.070 77 T HN 0.391 nan 8.240 nan 0.000 0.465 78 A N 2.055 124.670 122.820 -0.342 0.000 2.354 78 A HA 0.923 5.241 4.320 -0.003 0.000 0.321 78 A C -1.815 175.632 177.584 -0.229 0.000 1.125 78 A CA -0.662 51.275 52.037 -0.167 0.000 0.799 78 A CB 0.939 19.965 19.000 0.042 0.000 1.293 78 A HN 0.777 nan 8.150 nan 0.000 0.452 79 Y N -0.477 120.057 120.300 0.389 0.000 2.512 79 Y HA 0.613 5.162 4.550 -0.001 0.000 0.348 79 Y C -0.622 175.268 175.900 -0.017 0.000 0.990 79 Y CA -0.817 57.411 58.100 0.214 0.000 1.033 79 Y CB 2.243 40.747 38.460 0.072 0.000 1.259 79 Y HN 0.537 nan 8.280 nan 0.000 0.461 80 L N 3.098 124.122 121.223 -0.333 0.000 2.388 80 L HA 0.500 4.839 4.340 -0.003 0.000 0.267 80 L C -0.675 175.940 176.870 -0.426 0.000 0.995 80 L CA -0.590 53.916 54.840 -0.557 0.000 0.864 80 L CB 1.101 42.390 42.059 -1.284 0.000 1.216 80 L HN 0.699 nan 8.230 nan 0.000 0.430 81 Q N 3.935 123.590 119.800 -0.241 0.000 2.340 81 Q HA 0.782 5.120 4.340 -0.003 0.000 0.249 81 Q C -1.643 174.134 176.000 -0.371 0.000 0.957 81 Q CA 0.244 55.901 55.803 -0.243 0.000 0.882 81 Q CB 1.036 29.701 28.738 -0.122 0.000 1.235 81 Q HN 0.728 nan 8.270 nan 0.000 0.439 82 L N 2.409 123.671 121.223 0.065 0.000 2.731 82 L HA 0.505 4.844 4.340 -0.003 0.000 0.256 82 L C -1.057 175.849 176.870 0.059 0.000 0.947 82 L CA -0.667 54.227 54.840 0.090 0.000 0.914 82 L CB 2.208 44.293 42.059 0.043 0.000 1.470 82 L HN 0.673 nan 8.230 nan 0.000 0.421 83 R N 0.419 120.961 120.500 0.070 0.000 2.854 83 R HA 0.680 5.019 4.340 -0.003 0.000 0.271 83 R C 0.701 177.032 176.300 0.051 0.000 0.996 83 R CA -0.192 55.934 56.100 0.044 0.000 0.961 83 R CB 1.712 32.029 30.300 0.029 0.000 1.182 83 R HN 0.749 nan 8.270 nan 0.000 0.479 84 A N 1.104 123.946 122.820 0.037 0.000 1.948 84 A HA -0.248 4.071 4.320 -0.003 0.000 0.220 84 A C 1.865 179.479 177.584 0.050 0.000 1.177 84 A CA 2.016 54.077 52.037 0.040 0.000 0.636 84 A CB -0.496 18.520 19.000 0.027 0.000 0.815 84 A HN 0.913 nan 8.150 nan 0.000 0.449 85 E N -0.304 119.921 120.200 0.042 0.000 2.331 85 E HA -0.196 4.152 4.350 -0.003 0.000 0.199 85 E C 0.548 177.189 176.600 0.068 0.000 1.008 85 E CA 1.160 57.585 56.400 0.041 0.000 0.843 85 E CB -0.057 29.655 29.700 0.020 0.000 0.761 85 E HN 0.572 nan 8.360 nan 0.000 0.507 86 D N 0.033 120.500 120.400 0.111 0.000 2.340 86 D HA -0.018 4.621 4.640 -0.003 0.000 0.220 86 D C -0.074 176.380 176.300 0.256 0.000 1.039 86 D CA 0.325 54.453 54.000 0.212 0.000 0.866 86 D CB 0.187 41.156 40.800 0.281 0.000 0.913 86 D HN 0.019 nan 8.370 nan 0.000 0.523 87 T N 1.515 116.165 114.554 0.160 0.000 2.867 87 T HA 0.406 4.754 4.350 -0.003 0.000 0.297 87 T C 0.239 175.026 174.700 0.145 0.000 0.989 87 T CA 0.129 62.321 62.100 0.154 0.000 1.159 87 T CB 0.822 69.745 68.868 0.092 0.000 0.928 87 T HN 0.173 nan 8.240 nan 0.000 0.538 88 A N 3.003 125.938 122.820 0.192 0.000 2.489 88 A HA 0.544 4.862 4.320 -0.003 0.000 0.293 88 A C -1.080 176.600 177.584 0.158 0.000 1.004 88 A CA -0.828 51.258 52.037 0.081 0.000 0.626 88 A CB 0.682 19.598 19.000 -0.141 0.000 1.345 88 A HN 0.565 nan 8.150 nan 0.000 0.447 89 V N 1.368 121.336 119.914 0.089 0.000 2.461 89 V HA 0.389 4.508 4.120 -0.003 0.000 0.275 89 V C -0.971 175.206 176.094 0.139 0.000 1.047 89 V CA 0.202 62.611 62.300 0.182 0.000 0.955 89 V CB 0.359 32.282 31.823 0.166 0.000 0.988 89 V HN 0.636 nan 8.190 nan 0.000 0.471 90 Y N 5.607 126.030 120.300 0.206 0.000 2.331 90 Y HA 0.589 5.138 4.550 -0.002 0.000 0.338 90 Y C -0.020 176.129 175.900 0.415 0.000 0.992 90 Y CA -0.729 57.521 58.100 0.250 0.000 1.121 90 Y CB 1.320 39.878 38.460 0.163 0.000 1.184 90 Y HN 0.694 nan 8.280 nan 0.000 0.469 91 Y N 0.608 121.156 120.300 0.413 0.000 2.499 91 Y HA 0.670 5.219 4.550 -0.003 0.000 0.347 91 Y C -0.602 175.390 175.900 0.154 0.000 0.987 91 Y CA -2.069 56.212 58.100 0.303 0.000 1.044 91 Y CB 0.485 39.053 38.460 0.180 0.000 1.245 91 Y HN 0.668 nan 8.280 nan 0.000 0.461 92 c N 3.363 122.024 118.600 0.101 0.000 2.539 92 c HA 0.919 5.488 4.570 -0.003 0.000 0.392 92 c C 0.204 174.292 174.090 -0.004 0.000 1.269 92 c CA 0.328 56.413 56.329 -0.406 0.000 2.250 92 c CB -0.782 41.475 42.510 -0.422 0.000 2.584 92 c HN 1.090 nan 8.230 nan 0.000 0.589 93 A N 5.467 128.213 122.820 -0.124 0.000 2.539 93 A HA 0.816 5.135 4.320 -0.003 0.000 0.296 93 A C -0.904 176.596 177.584 -0.141 0.000 1.073 93 A CA -0.640 51.337 52.037 -0.100 0.000 0.700 93 A CB 1.122 19.901 19.000 -0.368 0.000 1.296 93 A HN 0.943 nan 8.150 nan 0.000 0.405 94 R N 1.417 121.834 120.500 -0.138 0.000 2.589 94 R HA 0.469 4.808 4.340 -0.003 0.000 0.293 94 R C -1.559 174.685 176.300 -0.093 0.000 0.963 94 R CA -0.528 55.572 56.100 0.000 0.000 0.905 94 R CB 1.004 31.244 30.300 -0.101 0.000 1.144 94 R HN 0.774 nan 8.270 nan 0.000 0.459 95 W N 3.474 124.850 121.300 0.128 0.000 2.318 95 W HA 0.393 5.051 4.660 -0.003 0.000 0.315 95 W C -0.094 176.492 176.519 0.111 0.000 1.033 95 W CA -0.846 56.560 57.345 0.102 0.000 1.275 95 W CB 2.034 31.532 29.460 0.063 0.000 1.250 95 W HN 0.752 nan 8.180 nan 0.000 0.421 96 G N 0.791 109.721 108.800 0.217 0.000 2.568 96 G HA2 0.810 4.769 3.960 -0.003 0.000 0.313 96 G HA3 0.810 4.769 3.960 -0.003 0.000 0.313 96 G C -0.412 174.566 174.900 0.130 0.000 1.227 96 G CA -0.324 44.867 45.100 0.153 0.000 0.979 96 G HN 0.644 nan 8.290 nan 0.000 0.486 97 G N -0.790 108.074 108.800 0.107 0.000 2.368 97 G HA2 0.291 4.250 3.960 -0.003 0.000 0.302 97 G HA3 0.291 4.250 3.960 -0.003 0.000 0.302 97 G C -1.605 173.339 174.900 0.074 0.000 1.329 97 G CA -0.585 44.562 45.100 0.079 0.000 0.935 97 G HN 0.611 nan 8.290 nan 0.000 0.590 98 D N 0.523 120.956 120.400 0.054 0.000 2.741 98 D HA 0.494 5.132 4.640 -0.003 0.000 0.233 98 D C 1.270 177.597 176.300 0.045 0.000 1.160 98 D CA 1.244 55.271 54.000 0.045 0.000 1.003 98 D CB -0.541 40.278 40.800 0.032 0.000 1.064 98 D HN 1.891 nan 8.370 nan 0.000 0.503 99 G N 2.773 111.610 108.800 0.061 0.000 2.164 99 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.212 99 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.212 99 G C 0.253 175.190 174.900 0.062 0.000 1.031 99 G CA -0.013 45.122 45.100 0.058 0.000 0.730 99 G HN 0.469 nan 8.290 nan 0.000 0.501 100 M N 1.704 121.274 119.600 -0.048 0.000 2.103 100 M HA 0.384 4.863 4.480 -0.003 0.000 0.350 100 M C 0.862 177.090 176.300 -0.119 0.000 1.100 100 M CA -0.273 54.787 55.300 -0.401 0.000 1.042 100 M CB 0.456 32.707 32.600 -0.581 0.000 1.368 100 M HN 0.222 nan 8.290 nan 0.000 0.404 101 D N 3.287 123.592 120.400 -0.159 0.000 2.392 101 D HA 0.059 4.697 4.640 -0.003 0.000 0.206 101 D C -0.743 175.094 176.300 -0.772 0.000 1.046 101 D CA 0.690 54.484 54.000 -0.343 0.000 0.865 101 D CB 0.153 40.751 40.800 -0.336 0.000 0.969 101 D HN 0.449 nan 8.370 nan 0.000 0.509 102 Y N -1.147 119.014 120.300 -0.232 0.000 2.581 102 Y HA 0.506 5.055 4.550 -0.003 0.000 0.337 102 Y C -1.258 174.545 175.900 -0.162 0.000 1.108 102 Y CA -1.644 56.184 58.100 -0.452 0.000 1.033 102 Y CB 1.543 39.759 38.460 -0.406 0.000 1.318 102 Y HN 0.016 nan 8.280 nan 0.000 0.459 103 W N -0.180 121.131 121.300 0.018 0.000 3.066 103 W HA 0.840 5.498 4.660 -0.003 0.000 0.330 103 W C -0.746 175.773 176.519 -0.001 0.000 1.253 103 W CA -1.829 55.514 57.345 -0.003 0.000 1.187 103 W CB 0.502 29.948 29.460 -0.022 0.000 1.434 103 W HN 0.748 nan 8.180 nan 0.000 0.572 104 G N 0.475 109.453 108.800 0.297 0.000 2.547 104 G HA2 0.342 4.300 3.960 -0.003 0.000 0.291 104 G HA3 0.342 4.300 3.960 -0.003 0.000 0.291 104 G C 0.050 175.066 174.900 0.192 0.000 1.211 104 G CA -0.553 44.658 45.100 0.185 0.000 0.950 104 G HN 0.540 nan 8.290 nan 0.000 0.504 105 Q N -0.505 119.373 119.800 0.130 0.000 2.424 105 Q HA 0.212 4.551 4.340 -0.003 0.000 0.204 105 Q C 1.253 177.329 176.000 0.126 0.000 0.933 105 Q CA 0.841 56.700 55.803 0.094 0.000 0.929 105 Q CB 0.360 29.139 28.738 0.069 0.000 1.037 105 Q HN 1.128 nan 8.270 nan 0.000 0.511 106 G N 0.350 109.280 108.800 0.216 0.000 2.663 106 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.686 106 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.686 106 G C -0.849 174.194 174.900 0.239 0.000 1.288 106 G CA -0.222 45.059 45.100 0.302 0.000 0.836 106 G HN 0.103 nan 8.290 nan 0.000 0.584 107 T N -0.536 114.182 114.554 0.274 0.000 2.912 107 T HA 0.576 4.925 4.350 -0.003 0.000 0.299 107 T C -0.535 174.293 174.700 0.214 0.000 1.052 107 T CA -0.325 61.898 62.100 0.204 0.000 0.996 107 T CB 1.322 70.299 68.868 0.181 0.000 1.070 107 T HN 1.485 nan 8.240 nan 0.000 0.465 108 L N 5.482 126.797 121.223 0.153 0.000 2.349 108 L HA 0.684 5.022 4.340 -0.003 0.000 0.275 108 L C -0.866 176.076 176.870 0.120 0.000 1.115 108 L CA 0.089 55.019 54.840 0.150 0.000 0.820 108 L CB 0.972 43.093 42.059 0.104 0.000 1.135 108 L HN 0.458 nan 8.230 nan 0.000 0.445 109 V N 4.438 124.447 119.914 0.158 0.000 2.378 109 V HA 0.487 4.605 4.120 -0.003 0.000 0.288 109 V C -0.181 175.973 176.094 0.099 0.000 1.016 109 V CA -0.459 61.885 62.300 0.072 0.000 0.840 109 V CB 1.686 33.498 31.823 -0.019 0.000 0.994 109 V HN 0.872 nan 8.190 nan 0.000 0.431 110 T N 4.602 119.187 114.554 0.053 0.000 2.792 110 T HA 0.570 4.918 4.350 -0.003 0.000 0.280 110 T C -0.455 174.266 174.700 0.034 0.000 0.990 110 T CA -0.405 61.727 62.100 0.053 0.000 0.960 110 T CB 1.630 70.523 68.868 0.043 0.000 0.939 110 T HN 0.309 nan 8.240 nan 0.000 0.439 111 V N 4.061 124.001 119.914 0.043 0.000 2.350 111 V HA 0.746 4.864 4.120 -0.003 0.000 0.285 111 V C 0.015 176.126 176.094 0.028 0.000 1.014 111 V CA -0.565 61.754 62.300 0.031 0.000 0.831 111 V CB 0.765 32.613 31.823 0.042 0.000 1.000 111 V HN 1.108 nan 8.190 nan 0.000 0.433 112 S N 0.000 115.712 115.700 0.019 0.000 2.498 112 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 112 S CA 0.000 58.210 58.200 0.017 0.000 1.107 112 S CB 0.000 63.211 63.200 0.018 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517