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 3izr_1_a DATA FIRST_RESID 1 DATA SEQUENCE MVKFLKPGKA VILLQGRFAG RKAVIVRVFE EGTRDRPYGH CLVAGLAKYP DATA SEQUENCE KKVIRKDSAK KTAKKSRVKC FLKLVNFTHL MPTRYTLDVD LKEVAAGPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 0.952 120.866 119.914 -0.000 0.000 3.096 2 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 2 V C 0.519 176.613 176.094 -0.000 0.000 1.088 2 V CA 0.277 62.577 62.300 0.000 0.000 1.129 2 V CB 0.221 nan 31.823 nan 0.000 1.014 2 V HN 1.452 nan 8.190 nan 0.000 0.486 3 K N 2.786 123.186 120.400 -0.000 0.000 2.404 3 K HA 0.774 5.094 4.320 -0.000 0.000 0.257 3 K C -0.266 176.334 176.600 0.001 0.000 1.026 3 K CA 0.229 56.516 56.287 -0.000 0.000 0.951 3 K CB 0.615 nan 32.500 nan 0.000 1.203 3 K HN 2.081 nan 8.250 nan 0.000 0.446 4 F N -0.034 119.917 119.950 0.001 0.000 2.060 4 F HA 0.673 5.200 4.527 -0.000 0.000 0.218 4 F C 2.193 177.994 175.800 0.002 0.000 1.186 4 F CA 0.628 58.629 58.000 0.002 0.000 1.281 4 F CB -0.621 nan 39.000 nan 0.000 1.741 4 F HN 1.702 nan 8.300 nan 0.000 0.359 5 L N -0.435 120.790 121.223 0.003 0.000 3.512 5 L HA 0.348 4.687 4.340 -0.000 0.000 0.446 5 L C -0.251 176.621 176.870 0.004 0.000 1.290 5 L CA 1.638 56.480 54.840 0.004 0.000 0.871 5 L CB -3.306 nan 42.059 nan 0.000 1.767 5 L HN 2.309 nan 8.230 nan 0.000 0.855 6 K N -0.061 120.342 120.400 0.004 0.000 2.435 6 K HA 0.975 5.295 4.320 -0.000 0.000 0.251 6 K C -1.051 175.551 176.600 0.004 0.000 0.954 6 K CA -0.506 55.783 56.287 0.004 0.000 0.820 6 K CB 0.573 nan 32.500 nan 0.000 1.292 6 K HN 1.228 nan 8.250 nan 0.000 0.436 7 P HA 0.612 nan 4.420 nan 0.000 0.274 7 P C 0.581 177.885 177.300 0.006 0.000 1.264 7 P CA 0.890 63.993 63.100 0.005 0.000 0.795 7 P CB 0.113 31.815 31.700 0.005 0.000 1.064 8 G N -0.622 108.182 108.800 0.007 0.000 2.423 8 G HA2 0.178 4.138 3.960 -0.000 0.000 0.684 8 G HA3 0.178 4.138 3.960 -0.000 0.000 0.684 8 G C -1.531 173.376 174.900 0.011 0.000 1.309 8 G CA -0.828 44.277 45.100 0.009 0.000 0.950 8 G HN 0.589 nan 8.290 nan 0.000 0.587 9 K N 0.055 120.463 120.400 0.015 0.000 2.701 9 K HA 0.779 5.099 4.320 -0.000 0.000 0.212 9 K C 0.753 177.366 176.600 0.022 0.000 1.035 9 K CA 0.366 56.663 56.287 0.016 0.000 1.048 9 K CB 0.935 33.444 32.500 0.016 0.000 1.234 9 K HN 1.080 nan 8.250 nan 0.000 0.540 10 A N 1.223 124.055 122.820 0.020 0.000 2.026 10 A HA 0.542 4.862 4.320 -0.000 0.000 0.201 10 A C -0.190 177.404 177.584 0.016 0.000 1.318 10 A CA 0.886 52.936 52.037 0.022 0.000 0.857 10 A CB 0.473 19.488 19.000 0.024 0.000 0.939 10 A HN 0.651 nan 8.150 nan 0.000 0.476 11 V N -2.444 117.476 119.914 0.011 0.000 2.635 11 V HA 0.336 4.455 4.120 -0.000 0.000 0.260 11 V C -1.475 174.622 176.094 0.004 0.000 1.812 11 V CA -1.156 61.149 62.300 0.007 0.000 0.828 11 V CB -0.580 31.247 31.823 0.007 0.000 1.364 11 V HN 0.403 nan 8.190 nan 0.000 0.434 12 I N 3.002 123.574 120.570 0.003 0.000 3.174 12 I HA 0.871 5.041 4.170 -0.000 0.000 0.313 12 I C -0.300 175.818 176.117 0.003 0.000 1.155 12 I CA -0.864 60.437 61.300 0.002 0.000 0.977 12 I CB 2.324 40.325 38.000 0.000 0.000 1.248 12 I HN 0.724 nan 8.210 nan 0.000 0.453 13 L N 0.885 122.110 121.223 0.003 0.000 3.155 13 L HA 0.409 4.749 4.340 -0.000 0.000 0.227 13 L C -0.871 175.999 176.870 0.001 0.000 1.287 13 L CA -0.338 54.504 54.840 0.003 0.000 1.500 13 L CB 1.143 43.206 42.059 0.007 0.000 1.649 13 L HN 0.710 nan 8.230 nan 0.000 0.487 14 L N -3.409 117.814 121.223 -0.000 0.000 4.639 14 L HA 0.413 4.753 4.340 -0.000 0.000 0.462 14 L C -0.765 176.099 176.870 -0.010 0.000 1.019 14 L CA -0.317 54.520 54.840 -0.005 0.000 1.733 14 L CB 0.469 42.524 42.059 -0.007 0.000 1.673 14 L HN 0.361 nan 8.230 nan 0.000 0.613 15 Q N 1.388 121.182 119.800 -0.011 0.000 2.391 15 Q HA -0.103 4.237 4.340 -0.000 0.000 0.329 15 Q C 0.695 176.673 176.000 -0.037 0.000 1.396 15 Q CA 0.960 56.750 55.803 -0.022 0.000 0.817 15 Q CB -1.485 27.243 28.738 -0.017 0.000 1.061 15 Q HN 0.826 nan 8.270 nan 0.000 0.336 16 G N -0.095 108.674 108.800 -0.053 0.000 3.443 16 G HA2 0.311 4.270 3.960 -0.000 0.000 0.252 16 G HA3 0.311 4.270 3.960 -0.000 0.000 0.252 16 G C 0.787 175.606 174.900 -0.135 0.000 1.015 16 G CA 0.310 45.365 45.100 -0.075 0.000 0.891 16 G HN 0.307 nan 8.290 nan 0.000 0.510 17 R N -1.574 118.823 120.500 -0.171 0.000 2.892 17 R HA 0.385 4.725 4.340 -0.000 0.000 0.093 17 R C 0.942 177.041 176.300 -0.335 0.000 0.584 17 R CA -0.580 55.288 56.100 -0.388 0.000 0.395 17 R CB -0.339 29.651 30.300 -0.516 0.000 0.346 17 R HN 0.003 nan 8.270 nan 0.000 0.322 18 F N 0.568 120.510 119.950 -0.013 0.000 2.113 18 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 18 F C 1.719 177.511 175.800 -0.013 0.000 1.103 18 F CA 1.812 59.805 58.000 -0.013 0.000 1.248 18 F CB 0.118 39.109 39.000 -0.015 0.000 0.999 18 F HN 0.540 nan 8.300 nan 0.000 0.475 19 A N -1.278 121.627 122.820 0.141 0.000 2.373 19 A HA 0.356 4.676 4.320 -0.000 0.000 0.190 19 A C 1.767 179.377 177.584 0.043 0.000 1.544 19 A CA 0.257 52.338 52.037 0.074 0.000 1.699 19 A CB -1.387 17.655 19.000 0.069 0.000 1.614 19 A HN 0.320 nan 8.150 nan 0.000 0.667 20 G N 1.437 110.265 108.800 0.047 0.000 3.754 20 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.594 20 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.594 20 G C 0.389 175.292 174.900 0.005 0.000 0.877 20 G CA 1.510 46.622 45.100 0.020 0.000 0.725 20 G HN 0.787 nan 8.290 nan 0.000 1.358 21 R N -0.196 120.307 120.500 0.004 0.000 2.500 21 R HA 0.699 5.039 4.340 -0.000 0.000 0.275 21 R C 0.066 176.360 176.300 -0.010 0.000 1.051 21 R CA -0.003 56.098 56.100 0.001 0.000 1.088 21 R CB 0.888 31.193 30.300 0.008 0.000 1.063 21 R HN 0.459 nan 8.270 nan 0.000 0.511 22 K N 0.489 120.878 120.400 -0.017 0.000 2.565 22 K HA 0.686 5.005 4.320 -0.000 0.000 0.249 22 K C -1.554 175.038 176.600 -0.015 0.000 0.958 22 K CA -0.407 55.870 56.287 -0.016 0.000 0.806 22 K CB 2.118 34.604 32.500 -0.023 0.000 1.194 22 K HN 0.720 nan 8.250 nan 0.000 0.434 23 A N 2.141 124.957 122.820 -0.007 0.000 2.485 23 A HA 0.795 5.115 4.320 -0.000 0.000 0.292 23 A C -1.455 176.128 177.584 -0.001 0.000 1.147 23 A CA -0.657 51.376 52.037 -0.006 0.000 0.750 23 A CB 1.912 20.909 19.000 -0.005 0.000 1.331 23 A HN 0.383 nan 8.150 nan 0.000 0.419 24 V N 1.209 121.124 119.914 0.001 0.000 2.604 24 V HA 0.403 4.523 4.120 -0.000 0.000 0.305 24 V C -0.494 175.606 176.094 0.010 0.000 1.043 24 V CA -0.544 61.759 62.300 0.005 0.000 0.888 24 V CB 1.621 33.445 31.823 0.003 0.000 0.995 24 V HN 0.780 nan 8.190 nan 0.000 0.429 25 I N 5.757 126.335 120.570 0.013 0.000 2.436 25 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 25 I C 0.889 177.016 176.117 0.017 0.000 1.083 25 I CA 0.406 61.717 61.300 0.019 0.000 1.372 25 I CB 1.588 39.599 38.000 0.019 0.000 1.408 25 I HN 0.517 nan 8.210 nan 0.000 0.516 26 V N 7.607 127.533 119.914 0.020 0.000 3.649 26 V HA 0.289 4.408 4.120 -0.000 0.000 0.275 26 V C 0.081 176.192 176.094 0.027 0.000 1.281 26 V CA 0.747 63.059 62.300 0.021 0.000 1.143 26 V CB -0.800 31.034 31.823 0.019 0.000 0.892 26 V HN 0.714 nan 8.190 nan 0.000 0.441 27 R N -1.060 119.459 120.500 0.031 0.000 2.692 27 R HA 0.557 4.897 4.340 -0.000 0.000 0.269 27 R C -1.565 174.768 176.300 0.054 0.000 1.030 27 R CA -0.414 55.711 56.100 0.043 0.000 0.882 27 R CB 1.753 32.081 30.300 0.047 0.000 1.250 27 R HN -0.189 nan 8.270 nan 0.000 0.465 28 V N 4.064 124.020 119.914 0.069 0.000 2.501 28 V HA 0.315 4.435 4.120 -0.000 0.000 0.277 28 V C 0.386 176.558 176.094 0.131 0.000 1.004 28 V CA -0.538 61.818 62.300 0.093 0.000 0.862 28 V CB 0.864 32.719 31.823 0.054 0.000 1.035 28 V HN 0.763 nan 8.190 nan 0.000 0.448 29 F N 4.971 124.940 119.950 0.031 0.000 2.046 29 F HA 0.011 4.538 4.527 -0.000 0.000 0.297 29 F C 1.582 177.395 175.800 0.022 0.000 1.123 29 F CA 1.979 59.999 58.000 0.033 0.000 1.199 29 F CB 0.563 39.592 39.000 0.047 0.000 0.972 29 F HN 0.632 nan 8.300 nan 0.000 0.474 30 E N 0.975 121.414 120.200 0.399 0.000 3.108 30 E HA 0.374 4.724 4.350 -0.000 0.000 0.228 30 E C -0.600 176.019 176.600 0.031 0.000 1.176 30 E CA -0.240 56.223 56.400 0.106 0.000 0.881 30 E CB 0.970 30.668 29.700 -0.003 0.000 1.354 30 E HN 0.414 nan 8.360 nan 0.000 0.400 31 E N 0.921 121.165 120.200 0.073 0.000 5.999 31 E HA 0.101 4.451 4.350 -0.000 0.000 0.550 31 E C -1.079 175.558 176.600 0.061 0.000 2.088 31 E CA 0.417 56.837 56.400 0.034 0.000 3.036 31 E CB -1.150 28.536 29.700 -0.023 0.000 0.789 31 E HN 0.456 nan 8.360 nan 0.000 0.271 32 G N -0.963 107.866 108.800 0.048 0.000 2.522 32 G HA2 0.522 4.482 3.960 -0.000 0.000 0.304 32 G HA3 0.522 4.482 3.960 -0.000 0.000 0.304 32 G C -0.238 174.698 174.900 0.060 0.000 1.210 32 G CA 0.186 45.314 45.100 0.048 0.000 0.960 32 G HN 0.918 nan 8.290 nan 0.000 0.497 33 T N -1.730 112.853 114.554 0.049 0.000 3.375 33 T HA 0.566 4.916 4.350 -0.000 0.000 0.363 33 T C 0.034 174.758 174.700 0.040 0.000 1.837 33 T CA -0.695 61.439 62.100 0.057 0.000 1.445 33 T CB -0.042 68.856 68.868 0.050 0.000 1.089 33 T HN 0.369 nan 8.240 nan 0.000 0.722 34 R N 1.511 122.039 120.500 0.047 0.000 2.626 34 R HA 0.299 4.639 4.340 -0.000 0.000 0.274 34 R C -1.352 174.962 176.300 0.023 0.000 1.031 34 R CA -0.368 55.748 56.100 0.027 0.000 0.898 34 R CB 1.451 31.762 30.300 0.018 0.000 1.222 34 R HN 0.518 nan 8.270 nan 0.000 0.455 35 D N 2.603 123.003 120.400 0.001 0.000 3.142 35 D HA -0.209 4.431 4.640 -0.000 0.000 0.221 35 D C -0.462 175.822 176.300 -0.028 0.000 1.193 35 D CA 1.217 55.207 54.000 -0.016 0.000 0.900 35 D CB -0.120 40.673 40.800 -0.013 0.000 0.886 35 D HN 0.326 nan 8.370 nan 0.000 0.399 36 R N 0.008 120.466 120.500 -0.070 0.000 2.781 36 R HA 0.512 4.852 4.340 -0.000 0.000 0.269 36 R C -2.036 174.100 176.300 -0.273 0.000 1.025 36 R CA -1.572 54.445 56.100 -0.139 0.000 0.914 36 R CB 0.063 30.333 30.300 -0.049 0.000 1.236 36 R HN -0.053 nan 8.270 nan 0.000 0.465 37 P HA -0.194 nan 4.420 nan 0.000 0.288 37 P C -0.405 176.593 177.300 -0.502 0.000 1.839 37 P CA 0.660 63.364 63.100 -0.661 0.000 1.590 37 P CB -0.392 30.540 31.700 -1.280 0.000 0.616 38 Y N -2.102 118.115 120.300 -0.138 0.000 2.922 38 Y HA 0.098 4.648 4.550 -0.000 0.000 0.374 38 Y C 0.840 176.427 175.900 -0.521 0.000 1.255 38 Y CA -0.707 57.265 58.100 -0.214 0.000 1.624 38 Y CB -1.510 36.880 38.460 -0.116 0.000 1.122 38 Y HN 0.258 nan 8.280 nan 0.000 0.552 39 G N 2.958 111.556 108.800 -0.337 0.000 2.451 39 G HA2 0.393 4.353 3.960 -0.000 0.000 0.303 39 G HA3 0.393 4.353 3.960 -0.000 0.000 0.303 39 G C 0.026 174.745 174.900 -0.301 0.000 1.166 39 G CA -0.696 44.157 45.100 -0.412 0.000 0.884 39 G HN 0.905 nan 8.290 nan 0.000 0.514 40 H N -0.458 118.627 119.070 0.025 0.000 3.266 40 H HA 0.116 4.672 4.556 -0.000 0.000 0.246 40 H C 1.108 176.430 175.328 -0.010 0.000 0.998 40 H CA 0.480 56.555 56.048 0.045 0.000 1.152 40 H CB 0.483 30.320 29.762 0.125 0.000 1.466 40 H HN 0.655 nan 8.280 nan 0.000 0.481 41 C N 0.715 120.126 119.300 0.185 0.000 2.803 41 C HA 0.833 5.293 4.460 -0.000 0.000 0.389 41 C C -0.184 174.846 174.990 0.067 0.000 1.433 41 C CA -0.990 58.119 59.018 0.151 0.000 1.714 41 C CB 1.178 29.026 27.740 0.179 0.000 2.106 41 C HN 0.249 nan 8.230 nan 0.000 0.480 42 L N 0.486 121.750 121.223 0.068 0.000 2.493 42 L HA 0.869 5.209 4.340 -0.000 0.000 0.265 42 L C -1.114 175.775 176.870 0.032 0.000 0.954 42 L CA -0.319 54.544 54.840 0.038 0.000 0.844 42 L CB 1.792 43.878 42.059 0.045 0.000 1.302 42 L HN 0.757 nan 8.230 nan 0.000 0.405 43 V N 3.092 123.015 119.914 0.016 0.000 2.680 43 V HA 1.049 5.168 4.120 -0.000 0.000 0.309 43 V C 0.172 176.270 176.094 0.006 0.000 1.052 43 V CA 0.134 62.441 62.300 0.011 0.000 0.908 43 V CB 1.053 32.879 31.823 0.006 0.000 1.001 43 V HN 1.191 nan 8.190 nan 0.000 0.431 44 A N 2.031 124.855 122.820 0.006 0.000 2.524 44 A HA 1.036 5.356 4.320 -0.000 0.000 0.286 44 A C -0.194 177.390 177.584 -0.000 0.000 1.203 44 A CA -0.337 51.701 52.037 0.001 0.000 0.736 44 A CB 1.982 20.985 19.000 0.004 0.000 1.322 44 A HN 1.447 nan 8.150 nan 0.000 0.424 45 G N 0.049 108.847 108.800 -0.004 0.000 2.723 45 G HA2 0.558 4.517 3.960 -0.000 0.000 0.295 45 G HA3 0.558 4.517 3.960 -0.000 0.000 0.295 45 G C -0.448 174.450 174.900 -0.004 0.000 1.464 45 G CA -0.559 44.538 45.100 -0.005 0.000 1.012 45 G HN 0.697 nan 8.290 nan 0.000 0.522 46 L N 1.336 122.559 121.223 -0.001 0.000 2.461 46 L HA 0.389 4.728 4.340 -0.000 0.000 0.259 46 L C 1.707 178.576 176.870 -0.001 0.000 1.248 46 L CA -0.133 54.707 54.840 0.001 0.000 0.823 46 L CB 0.390 42.451 42.059 0.004 0.000 1.111 46 L HN 0.597 nan 8.230 nan 0.000 0.516 47 A N 0.305 123.127 122.820 0.002 0.000 2.010 47 A HA 0.192 4.511 4.320 -0.000 0.000 0.210 47 A C 1.997 179.585 177.584 0.007 0.000 1.479 47 A CA 0.756 52.795 52.037 0.003 0.000 0.748 47 A CB -0.681 nan 19.000 nan 0.000 1.125 47 A HN 0.644 nan 8.150 nan 0.000 0.522 48 K N -1.416 118.991 120.400 0.012 0.000 2.437 48 K HA 0.466 4.786 4.320 -0.000 0.000 0.198 48 K C -0.056 176.564 176.600 0.033 0.000 1.024 48 K CA 0.746 57.046 56.287 0.021 0.000 1.148 48 K CB -1.203 nan 32.500 nan 0.000 0.860 48 K HN 1.848 nan 8.250 nan 0.000 0.515 49 Y N -4.255 116.060 120.300 0.024 0.000 2.131 49 Y HA 0.477 5.027 4.550 -0.000 0.000 0.313 49 Y C -2.743 173.156 175.900 -0.002 0.000 1.296 49 Y CA -0.893 57.219 58.100 0.020 0.000 1.481 49 Y CB 0.238 nan 38.460 nan 0.000 1.301 49 Y HN 0.050 nan 8.280 nan 0.000 0.382 50 P HA 0.523 nan 4.420 nan 0.000 0.266 50 P C 0.642 177.910 177.300 -0.054 0.000 1.381 50 P CA 1.413 64.478 63.100 -0.058 0.000 0.940 50 P CB -0.496 nan 31.700 nan 0.000 1.435 51 K N 1.169 121.554 120.400 -0.026 0.000 5.029 51 K HA -0.182 4.138 4.320 -0.000 0.000 0.303 51 K C 0.304 176.886 176.600 -0.030 0.000 0.753 51 K CA 1.092 57.368 56.287 -0.019 0.000 0.889 51 K CB -2.432 nan 32.500 nan 0.000 1.950 51 K HN 0.544 nan 8.250 nan 0.000 0.390 52 K N 0.821 121.205 120.400 -0.026 0.000 2.401 52 K HA 0.254 4.574 4.320 -0.000 0.000 0.278 52 K C 1.339 177.918 176.600 -0.034 0.000 1.018 52 K CA 0.169 56.438 56.287 -0.030 0.000 0.981 52 K CB 1.530 34.017 32.500 -0.023 0.000 0.933 52 K HN 0.324 nan 8.250 nan 0.000 0.477 53 V N 3.284 123.170 119.914 -0.046 0.000 3.471 53 V HA -0.066 4.054 4.120 -0.000 0.000 0.258 53 V C 1.619 177.683 176.094 -0.050 0.000 1.192 53 V CA 0.081 62.346 62.300 -0.057 0.000 1.116 53 V CB -0.467 31.304 31.823 -0.087 0.000 0.792 53 V HN 0.764 nan 8.190 nan 0.000 0.459 54 I N -1.280 119.266 120.570 -0.040 0.000 4.305 54 I HA -0.302 3.868 4.170 -0.000 0.000 0.077 54 I C 1.463 177.565 176.117 -0.025 0.000 0.556 54 I CA 1.401 62.684 61.300 -0.028 0.000 1.174 54 I CB -1.000 36.986 38.000 -0.023 0.000 1.069 54 I HN 0.455 nan 8.210 nan 0.000 0.171 55 R N 2.301 122.780 120.500 -0.035 0.000 3.521 55 R HA 0.003 4.343 4.340 -0.000 0.000 0.241 55 R C 0.648 176.937 176.300 -0.019 0.000 0.852 55 R CA 0.793 56.873 56.100 -0.033 0.000 1.161 55 R CB -0.161 30.110 30.300 -0.048 0.000 0.978 55 R HN 0.171 nan 8.270 nan 0.000 0.452 56 K N 0.661 121.049 120.400 -0.019 0.000 2.259 56 K HA 0.289 4.609 4.320 -0.000 0.000 0.252 56 K C -0.748 175.839 176.600 -0.021 0.000 0.936 56 K CA -0.571 55.703 56.287 -0.022 0.000 0.810 56 K CB 1.675 34.156 32.500 -0.031 0.000 1.143 56 K HN 0.456 nan 8.250 nan 0.000 0.427 57 D N 0.245 120.633 120.400 -0.021 0.000 2.432 57 D HA 0.092 4.732 4.640 -0.000 0.000 0.258 57 D C -0.227 176.049 176.300 -0.040 0.000 1.146 57 D CA -0.150 53.837 54.000 -0.022 0.000 1.015 57 D CB 1.315 42.112 40.800 -0.003 0.000 1.107 57 D HN 0.255 nan 8.370 nan 0.000 0.529 58 S N -0.850 114.818 115.700 -0.054 0.000 2.533 58 S HA 0.472 4.942 4.470 -0.000 0.000 0.282 58 S C -0.185 174.368 174.600 -0.077 0.000 1.304 58 S CA 0.059 58.233 58.200 -0.044 0.000 1.063 58 S CB 0.158 63.344 63.200 -0.024 0.000 0.881 58 S HN 0.518 nan 8.310 nan 0.000 0.493 59 A N 4.181 126.972 122.820 -0.049 0.000 5.810 59 A HA 0.751 5.071 4.320 -0.000 0.000 0.151 59 A C -0.987 176.579 177.584 -0.029 0.000 0.903 59 A CA -0.505 51.505 52.037 -0.045 0.000 1.207 59 A CB 0.466 19.448 19.000 -0.029 0.000 2.339 59 A HN 0.542 nan 8.150 nan 0.000 1.102 60 K N 0.064 120.455 120.400 -0.015 0.000 2.887 60 K HA 0.122 4.442 4.320 -0.000 0.000 0.165 60 K C -0.375 176.229 176.600 0.007 0.000 1.121 60 K CA 0.229 56.511 56.287 -0.008 0.000 1.128 60 K CB 0.368 32.860 32.500 -0.013 0.000 0.763 60 K HN 0.824 nan 8.250 nan 0.000 0.422 61 K N 0.308 120.716 120.400 0.014 0.000 2.143 61 K HA 0.308 4.628 4.320 -0.000 0.000 0.239 61 K C -0.341 176.293 176.600 0.057 0.000 1.048 61 K CA 0.228 56.536 56.287 0.036 0.000 0.867 61 K CB 0.292 32.805 32.500 0.022 0.000 1.088 61 K HN -0.202 nan 8.250 nan 0.000 0.510 62 T N 0.494 115.109 114.554 0.101 0.000 3.038 62 T HA 0.409 4.759 4.350 -0.000 0.000 0.344 62 T C -0.732 174.028 174.700 0.100 0.000 1.054 62 T CA -0.625 61.548 62.100 0.122 0.000 1.092 62 T CB 1.105 70.101 68.868 0.213 0.000 1.031 62 T HN 0.754 nan 8.240 nan 0.000 0.482 63 A N 3.118 125.965 122.820 0.045 0.000 2.531 63 A HA 0.468 4.787 4.320 -0.000 0.000 0.236 63 A C 0.569 178.166 177.584 0.021 0.000 1.062 63 A CA -0.004 52.042 52.037 0.015 0.000 0.760 63 A CB 0.196 19.197 19.000 0.001 0.000 0.995 63 A HN 0.621 nan 8.150 nan 0.000 0.501 64 K N 0.856 121.252 120.400 -0.006 0.000 2.154 64 K HA 0.287 4.607 4.320 -0.000 0.000 0.264 64 K C 0.187 176.776 176.600 -0.018 0.000 1.008 64 K CA -0.095 56.191 56.287 -0.000 0.000 0.937 64 K CB 0.646 33.129 32.500 -0.029 0.000 1.002 64 K HN 0.634 nan 8.250 nan 0.000 0.469 65 K N 1.475 121.862 120.400 -0.021 0.000 2.234 65 K HA 0.122 4.442 4.320 -0.000 0.000 0.282 65 K C 0.298 176.842 176.600 -0.094 0.000 1.039 65 K CA -0.112 56.150 56.287 -0.042 0.000 0.928 65 K CB 0.806 33.286 32.500 -0.033 0.000 1.039 65 K HN 0.675 nan 8.250 nan 0.000 0.470 66 S N 3.909 119.547 115.700 -0.104 0.000 2.348 66 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 66 S C 1.629 176.078 174.600 -0.251 0.000 1.033 66 S CA 1.017 59.135 58.200 -0.137 0.000 1.010 66 S CB -0.162 62.977 63.200 -0.102 0.000 0.891 66 S HN 0.639 nan 8.310 nan 0.000 0.442 67 R N 0.309 120.602 120.500 -0.345 0.000 2.092 67 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 67 R C 2.286 178.016 176.300 -0.950 0.000 1.119 67 R CA 0.965 56.605 56.100 -0.766 0.000 0.970 67 R CB -0.682 29.207 30.300 -0.686 0.000 0.864 67 R HN 0.222 nan 8.270 nan 0.000 0.440 68 V N 1.162 120.823 119.914 -0.422 0.000 2.515 68 V HA -0.203 3.916 4.120 -0.000 0.000 0.250 68 V C 1.981 177.991 176.094 -0.139 0.000 1.058 68 V CA 1.652 63.833 62.300 -0.198 0.000 1.064 68 V CB -0.189 31.610 31.823 -0.040 0.000 0.675 68 V HN 0.220 nan 8.190 nan 0.000 0.461 69 K N -0.886 119.426 120.400 -0.146 0.000 2.400 69 K HA -0.057 4.263 4.320 -0.000 0.000 0.194 69 K C 2.028 178.588 176.600 -0.068 0.000 1.033 69 K CA 1.041 57.279 56.287 -0.081 0.000 1.021 69 K CB -0.071 32.393 32.500 -0.060 0.000 0.808 69 K HN 0.790 nan 8.250 nan 0.000 0.505 70 C N -0.432 118.795 119.300 -0.122 0.000 2.457 70 C HA 0.079 4.539 4.460 -0.000 0.000 0.278 70 C C 2.147 177.207 174.990 0.116 0.000 1.309 70 C CA -0.223 58.776 59.018 -0.033 0.000 1.735 70 C CB -1.176 26.545 27.740 -0.032 0.000 1.992 70 C HN 0.188 nan 8.230 nan 0.000 0.493 71 F N 1.451 121.402 119.950 0.002 0.000 2.186 71 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 71 F C 2.400 178.186 175.800 -0.022 0.000 1.090 71 F CA 0.264 58.260 58.000 -0.008 0.000 1.307 71 F CB -1.382 37.614 39.000 -0.008 0.000 1.019 71 F HN 0.192 nan 8.300 nan 0.000 0.489 72 L N -0.196 121.098 121.223 0.117 0.000 2.046 72 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 72 L C 2.342 179.195 176.870 -0.028 0.000 1.077 72 L CA 1.502 56.365 54.840 0.037 0.000 0.747 72 L CB -0.241 41.819 42.059 0.002 0.000 0.896 72 L HN -0.010 nan 8.230 nan 0.000 0.432 73 K N -0.138 120.240 120.400 -0.036 0.000 2.097 73 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 73 K C 1.908 178.497 176.600 -0.018 0.000 1.050 73 K CA 1.258 57.477 56.287 -0.113 0.000 0.938 73 K CB -0.236 32.248 32.500 -0.027 0.000 0.718 73 K HN 0.248 nan 8.250 nan 0.000 0.442 74 L N -0.569 120.730 121.223 0.127 0.000 2.131 74 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 74 L C 1.905 178.832 176.870 0.096 0.000 1.087 74 L CA 0.488 55.438 54.840 0.183 0.000 0.767 74 L CB -0.146 42.029 42.059 0.193 0.000 0.917 74 L HN -0.088 nan 8.230 nan 0.000 0.441 75 V N -0.243 119.683 119.914 0.019 0.000 2.667 75 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 75 V C 1.899 177.954 176.094 -0.066 0.000 1.065 75 V CA 1.690 63.932 62.300 -0.096 0.000 1.083 75 V CB -0.761 30.980 31.823 -0.137 0.000 0.692 75 V HN 0.497 nan 8.190 nan 0.000 0.468 76 N N -0.261 118.393 118.700 -0.076 0.000 2.188 76 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 76 N C 1.730 177.160 175.510 -0.134 0.000 1.018 76 N CA 1.097 54.059 53.050 -0.146 0.000 0.858 76 N CB -0.141 38.079 38.487 -0.446 0.000 0.989 76 N HN 0.348 nan 8.380 nan 0.000 0.426 77 F N 1.110 121.084 119.950 0.040 0.000 2.206 77 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 77 F C 2.937 178.743 175.800 0.010 0.000 1.090 77 F CA 1.049 59.062 58.000 0.021 0.000 1.323 77 F CB -1.306 37.701 39.000 0.012 0.000 1.028 77 F HN 0.102 nan 8.300 nan 0.000 0.492 78 T N -2.658 111.978 114.554 0.138 0.000 2.788 78 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 78 T C 1.908 176.623 174.700 0.026 0.000 1.044 78 T CA 1.657 63.778 62.100 0.035 0.000 1.139 78 T CB -0.648 68.191 68.868 -0.048 0.000 0.867 78 T HN 0.273 nan 8.240 nan 0.000 0.454 79 H N 1.235 120.332 119.070 0.046 0.000 2.389 79 H HA 0.183 4.739 4.556 -0.000 0.000 0.299 79 H C 2.368 177.721 175.328 0.042 0.000 1.081 79 H CA 1.256 57.323 56.048 0.031 0.000 1.345 79 H CB -0.384 29.380 29.762 0.004 0.000 1.393 79 H HN 0.356 nan 8.280 nan 0.000 0.520 80 L N -0.143 121.194 121.223 0.191 0.000 2.046 80 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 80 L C 2.482 179.410 176.870 0.096 0.000 1.077 80 L CA 0.775 55.703 54.840 0.146 0.000 0.747 80 L CB -0.269 41.916 42.059 0.210 0.000 0.896 80 L HN 0.157 nan 8.230 nan 0.000 0.432 81 M N -0.394 119.257 119.600 0.084 0.000 2.117 81 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 81 M C -0.200 176.121 176.300 0.035 0.000 1.065 81 M CA 1.647 56.938 55.300 -0.015 0.000 1.114 81 M CB -2.296 30.305 32.600 0.002 0.000 1.361 81 M HN 0.088 nan 8.290 nan 0.000 0.408 82 P HA -0.101 nan 4.420 nan 0.000 0.216 82 P C 1.435 178.817 177.300 0.137 0.000 1.153 82 P CA 2.114 65.314 63.100 0.166 0.000 0.848 82 P CB -0.485 31.300 31.700 0.142 0.000 0.787 83 T N -2.115 112.502 114.554 0.105 0.000 2.777 83 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 83 T C 2.087 176.825 174.700 0.063 0.000 1.040 83 T CA 0.806 62.951 62.100 0.075 0.000 1.141 83 T CB -0.689 68.211 68.868 0.053 0.000 0.868 83 T HN 0.063 nan 8.240 nan 0.000 0.444 84 R N -0.409 120.118 120.500 0.044 0.000 2.066 84 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 84 R C 2.421 178.760 176.300 0.066 0.000 1.131 84 R CA 1.517 57.625 56.100 0.013 0.000 0.955 84 R CB -0.546 29.714 30.300 -0.067 0.000 0.851 84 R HN 0.397 nan 8.270 nan 0.000 0.432 85 Y N 1.138 121.457 120.300 0.032 0.000 2.181 85 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 85 Y C 2.869 178.781 175.900 0.021 0.000 1.146 85 Y CA 1.668 59.783 58.100 0.024 0.000 1.164 85 Y CB -1.015 37.458 38.460 0.022 0.000 0.982 85 Y HN 0.232 nan 8.280 nan 0.000 0.515 86 T N -1.717 112.946 114.554 0.182 0.000 2.708 86 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 86 T C 2.106 176.857 174.700 0.084 0.000 1.037 86 T CA 1.501 63.663 62.100 0.103 0.000 1.146 86 T CB -0.919 67.992 68.868 0.072 0.000 0.865 86 T HN 0.287 nan 8.240 nan 0.000 0.435 87 L N 0.991 122.261 121.223 0.079 0.000 2.046 87 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 87 L C 2.775 179.684 176.870 0.065 0.000 1.077 87 L CA 1.840 56.714 54.840 0.057 0.000 0.747 87 L CB -0.609 41.476 42.059 0.043 0.000 0.896 87 L HN 0.268 nan 8.230 nan 0.000 0.432 88 D N -0.723 119.734 120.400 0.095 0.000 2.117 88 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 88 D C 2.169 178.526 176.300 0.095 0.000 0.987 88 D CA 0.939 55.005 54.000 0.112 0.000 0.829 88 D CB 0.169 41.079 40.800 0.185 0.000 0.961 88 D HN -0.015 nan 8.370 nan 0.000 0.460 89 V N 0.856 120.824 119.914 0.091 0.000 2.343 89 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 89 V C 1.781 177.894 176.094 0.033 0.000 1.051 89 V CA 1.889 64.215 62.300 0.043 0.000 1.036 89 V CB -0.460 31.378 31.823 0.026 0.000 0.654 89 V HN 0.228 nan 8.190 nan 0.000 0.451 90 D N 0.077 120.499 120.400 0.037 0.000 2.097 90 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 90 D C 2.163 178.477 176.300 0.024 0.000 0.989 90 D CA 1.184 55.200 54.000 0.027 0.000 0.827 90 D CB -0.324 40.493 40.800 0.028 0.000 0.966 90 D HN 0.321 nan 8.370 nan 0.000 0.456 91 L N 0.567 121.807 121.223 0.028 0.000 2.079 91 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 91 L C 2.352 179.235 176.870 0.023 0.000 1.081 91 L CA 1.308 56.163 54.840 0.025 0.000 0.752 91 L CB -0.199 41.877 42.059 0.029 0.000 0.896 91 L HN -0.028 nan 8.230 nan 0.000 0.433 92 K N -0.264 120.152 120.400 0.026 0.000 2.026 92 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 92 K C 2.013 178.621 176.600 0.013 0.000 1.048 92 K CA 1.414 57.713 56.287 0.020 0.000 0.929 92 K CB -0.118 32.394 32.500 0.019 0.000 0.713 92 K HN 0.355 nan 8.250 nan 0.000 0.439 93 E N 0.465 120.672 120.200 0.012 0.000 2.072 93 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 93 E C 2.122 178.727 176.600 0.008 0.000 0.985 93 E CA 1.244 57.649 56.400 0.008 0.000 0.801 93 E CB -0.067 29.637 29.700 0.006 0.000 0.750 93 E HN 0.059 nan 8.360 nan 0.000 0.452 94 V N 1.608 121.528 119.914 0.010 0.000 2.358 94 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 94 V C 2.399 178.498 176.094 0.009 0.000 1.047 94 V CA 1.766 64.071 62.300 0.009 0.000 1.035 94 V CB -0.667 31.163 31.823 0.010 0.000 0.658 94 V HN 0.280 nan 8.190 nan 0.000 0.452 95 A N -0.061 122.765 122.820 0.010 0.000 1.930 95 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 95 A C 2.392 179.980 177.584 0.007 0.000 1.175 95 A CA 2.005 54.048 52.037 0.009 0.000 0.627 95 A CB -0.657 18.350 19.000 0.011 0.000 0.815 95 A HN 0.544 nan 8.150 nan 0.000 0.443 96 A N -1.600 121.225 122.820 0.007 0.000 1.854 96 A HA 0.345 4.665 4.320 -0.000 0.000 0.214 96 A C 1.999 179.585 177.584 0.004 0.000 1.192 96 A CA 2.158 54.198 52.037 0.005 0.000 0.611 96 A CB -0.709 18.293 19.000 0.004 0.000 0.832 96 A HN 0.899 nan 8.150 nan 0.000 0.442 97 G N -2.231 106.572 108.800 0.004 0.000 2.704 97 G HA2 0.374 4.334 3.960 -0.000 0.000 0.151 97 G HA3 0.374 4.334 3.960 -0.000 0.000 0.151 97 G C -1.468 173.434 174.900 0.004 0.000 1.372 97 G CA 0.677 45.779 45.100 0.003 0.000 0.765 97 G HN 0.456 nan 8.290 nan 0.000 0.680 98 P HA 0.491 nan 4.420 nan 0.000 0.311 98 P C -1.052 176.251 177.300 0.005 0.000 1.351 98 P CA 0.076 63.178 63.100 0.004 0.000 0.841 98 P CB 1.572 33.274 31.700 0.003 0.000 2.109 99 D N 0.000 120.403 120.400 0.005 0.000 6.856 99 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 99 D CA 0.000 54.004 54.000 0.006 0.000 0.868 99 D CB 0.000 40.803 40.800 0.005 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683