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 3k8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFTNLVSLA ALIEKAFPIR YTPAGIPVLD IILKHESWQE ENGQQCLVQL DATA SEQUENCE EIPARILGRQ AEEWQYRQGD CATVEGFLAQ KSRRSLMPML RIQNIKEYKG 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 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 G N 0.331 109.044 108.800 -0.145 0.000 2.634 2 G HA2 0.489 4.453 3.960 0.007 0.000 0.255 2 G HA3 0.489 4.453 3.960 0.007 0.000 0.255 2 G C -0.908 173.858 174.900 -0.224 0.000 1.205 2 G CA -0.397 44.621 45.100 -0.136 0.000 0.884 2 G HN 0.414 nan 8.290 nan 0.000 0.549 3 F N 0.122 120.043 119.950 -0.049 0.000 2.411 3 F HA 0.269 4.800 4.527 0.006 0.000 0.350 3 F C 1.231 177.005 175.800 -0.043 0.000 1.114 3 F CA -0.406 57.570 58.000 -0.041 0.000 1.135 3 F CB 1.515 40.488 39.000 -0.045 0.000 1.120 3 F HN 0.237 nan 8.300 nan 0.000 0.495 4 T N 2.966 117.601 114.554 0.136 0.000 2.829 4 T HA -0.012 4.342 4.350 0.007 0.000 0.293 4 T C 0.098 174.842 174.700 0.073 0.000 0.970 4 T CA -0.203 61.941 62.100 0.073 0.000 1.168 4 T CB -0.118 68.783 68.868 0.054 0.000 0.911 4 T HN 0.408 nan 8.240 nan 0.000 0.535 5 N N 3.907 122.643 118.700 0.060 0.000 2.790 5 N HA 0.264 5.008 4.740 0.007 0.000 0.256 5 N C -1.525 174.059 175.510 0.122 0.000 1.409 5 N CA -0.351 52.747 53.050 0.081 0.000 0.799 5 N CB 0.314 38.833 38.487 0.054 0.000 1.170 5 N HN 0.531 nan 8.380 nan 0.000 0.507 6 L N 2.177 123.451 121.223 0.085 0.000 2.342 6 L HA 0.507 4.851 4.340 0.007 0.000 0.276 6 L C -0.600 176.298 176.870 0.046 0.000 0.997 6 L CA -0.739 54.145 54.840 0.075 0.000 0.838 6 L CB 1.874 43.965 42.059 0.053 0.000 1.224 6 L HN -0.005 nan 8.230 nan 0.000 0.416 7 V N 1.894 121.829 119.914 0.036 0.000 2.398 7 V HA 0.494 4.618 4.120 0.007 0.000 0.286 7 V C -0.007 176.078 176.094 -0.015 0.000 1.026 7 V CA -0.498 61.800 62.300 -0.003 0.000 0.868 7 V CB 1.602 33.410 31.823 -0.025 0.000 0.982 7 V HN 0.716 nan 8.190 nan 0.000 0.443 8 S N 5.647 121.338 115.700 -0.017 0.000 2.456 8 S HA 0.787 5.261 4.470 0.007 0.000 0.316 8 S C -0.757 173.825 174.600 -0.030 0.000 1.089 8 S CA -0.446 57.745 58.200 -0.014 0.000 1.101 8 S CB 1.446 64.653 63.200 0.011 0.000 0.995 8 S HN 0.567 nan 8.310 nan 0.000 0.468 9 L N 2.876 124.076 121.223 -0.038 0.000 2.436 9 L HA 0.829 5.173 4.340 0.007 0.000 0.268 9 L C -0.723 176.147 176.870 0.001 0.000 0.974 9 L CA -0.372 54.431 54.840 -0.062 0.000 0.826 9 L CB 1.625 43.612 42.059 -0.120 0.000 1.291 9 L HN 0.728 nan 8.230 nan 0.000 0.406 10 A N 3.884 126.734 122.820 0.050 0.000 2.292 10 A HA 0.993 5.317 4.320 0.007 0.000 0.319 10 A C -0.625 177.000 177.584 0.068 0.000 1.206 10 A CA 0.272 52.327 52.037 0.029 0.000 0.835 10 A CB 0.940 19.878 19.000 -0.102 0.000 1.164 10 A HN 1.449 nan 8.150 nan 0.000 0.505 11 A N 2.119 124.940 122.820 0.002 0.000 2.590 11 A HA 0.538 4.862 4.320 0.007 0.000 0.296 11 A C -1.360 176.223 177.584 -0.003 0.000 1.050 11 A CA -0.636 51.416 52.037 0.024 0.000 0.697 11 A CB 0.573 19.614 19.000 0.067 0.000 1.277 11 A HN 0.732 nan 8.150 nan 0.000 0.411 12 L N 2.472 123.688 121.223 -0.012 0.000 2.319 12 L HA 0.336 4.680 4.340 0.007 0.000 0.280 12 L C 0.307 177.186 176.870 0.015 0.000 1.099 12 L CA 0.139 54.982 54.840 0.004 0.000 0.828 12 L CB 0.365 42.416 42.059 -0.014 0.000 1.150 12 L HN 0.615 nan 8.230 nan 0.000 0.442 13 I N 3.100 123.694 120.570 0.040 0.000 2.505 13 I HA -0.045 4.129 4.170 0.007 0.000 0.287 13 I C 1.480 177.603 176.117 0.011 0.000 1.104 13 I CA 0.262 61.583 61.300 0.036 0.000 1.387 13 I CB 0.743 38.792 38.000 0.081 0.000 1.404 13 I HN 0.762 nan 8.210 nan 0.000 0.528 14 E N 6.047 126.242 120.200 -0.008 0.000 2.102 14 E HA 0.003 4.357 4.350 0.007 0.000 0.190 14 E C 0.538 177.098 176.600 -0.067 0.000 0.971 14 E CA 0.671 57.053 56.400 -0.031 0.000 0.821 14 E CB 0.574 30.258 29.700 -0.028 0.000 0.777 14 E HN 0.552 nan 8.360 nan 0.000 0.460 15 K N -0.687 119.658 120.400 -0.091 0.000 2.502 15 K HA 0.561 4.885 4.320 0.007 0.000 0.257 15 K C -1.997 174.493 176.600 -0.183 0.000 0.938 15 K CA -0.560 55.610 56.287 -0.195 0.000 0.819 15 K CB 2.144 34.442 32.500 -0.336 0.000 1.333 15 K HN -0.008 nan 8.250 nan 0.000 0.434 16 A N 4.141 126.835 122.820 -0.209 0.000 2.410 16 A HA 0.511 4.835 4.320 0.007 0.000 0.289 16 A C -1.167 176.355 177.584 -0.103 0.000 1.200 16 A CA -0.665 51.324 52.037 -0.080 0.000 0.751 16 A CB -0.033 18.975 19.000 0.013 0.000 1.161 16 A HN 0.587 nan 8.150 nan 0.000 0.459 17 F N 2.355 122.302 119.950 -0.005 0.000 2.553 17 F HA 0.294 4.824 4.527 0.006 0.000 0.356 17 F C -1.520 174.274 175.800 -0.010 0.000 1.142 17 F CA -1.000 56.993 58.000 -0.010 0.000 1.322 17 F CB 0.014 39.004 39.000 -0.015 0.000 1.126 17 F HN 0.376 nan 8.300 nan 0.000 0.599 18 P HA -0.079 nan 4.420 nan 0.000 0.263 18 P C -0.495 176.847 177.300 0.071 0.000 1.168 18 P CA -0.019 63.138 63.100 0.095 0.000 0.759 18 P CB 0.081 31.834 31.700 0.087 0.000 0.782 19 I N 1.513 122.099 120.570 0.027 0.000 3.003 19 I HA 0.093 4.267 4.170 0.007 0.000 0.294 19 I C 1.132 177.121 176.117 -0.213 0.000 1.237 19 I CA 0.689 61.934 61.300 -0.091 0.000 1.417 19 I CB -0.334 37.600 38.000 -0.109 0.000 1.340 19 I HN 0.382 nan 8.210 nan 0.000 0.594 20 R N 2.551 122.810 120.500 -0.402 0.000 2.947 20 R HA 0.683 5.027 4.340 0.007 0.000 0.253 20 R C -1.850 173.991 176.300 -0.766 0.000 1.208 20 R CA -0.916 54.945 56.100 -0.398 0.000 1.012 20 R CB 1.596 31.812 30.300 -0.140 0.000 1.267 20 R HN 0.579 nan 8.270 nan 0.000 0.473 21 Y N -0.527 119.786 120.300 0.021 0.000 2.441 21 Y HA 0.193 4.748 4.550 0.007 0.000 0.334 21 Y C 0.035 175.943 175.900 0.013 0.000 1.061 21 Y CA -0.818 57.293 58.100 0.019 0.000 1.032 21 Y CB 2.209 40.681 38.460 0.020 0.000 1.266 21 Y HN 0.689 nan 8.280 nan 0.000 0.441 22 T N -0.756 113.886 114.554 0.147 0.000 2.856 22 T HA 0.135 4.489 4.350 0.007 0.000 0.306 22 T C -1.868 172.889 174.700 0.094 0.000 1.062 22 T CA -1.304 60.850 62.100 0.089 0.000 1.083 22 T CB 0.961 69.867 68.868 0.064 0.000 0.984 22 T HN 0.386 nan 8.240 nan 0.000 0.542 23 P HA -0.057 nan 4.420 nan 0.000 0.217 23 P C 1.339 178.665 177.300 0.042 0.000 1.148 23 P CA 1.458 64.586 63.100 0.047 0.000 0.834 23 P CB -0.288 31.431 31.700 0.032 0.000 0.783 24 A N -1.848 121.000 122.820 0.046 0.000 2.235 24 A HA 0.387 4.711 4.320 0.007 0.000 0.208 24 A C 1.823 179.435 177.584 0.046 0.000 1.172 24 A CA 1.251 53.311 52.037 0.039 0.000 0.786 24 A CB -0.979 18.042 19.000 0.036 0.000 0.804 24 A HN 0.290 nan 8.150 nan 0.000 0.479 25 G N -0.760 108.084 108.800 0.073 0.000 2.376 25 G HA2 -0.199 3.765 3.960 0.007 0.000 0.208 25 G HA3 -0.199 3.765 3.960 0.007 0.000 0.208 25 G C 0.262 175.273 174.900 0.185 0.000 1.032 25 G CA -0.219 44.929 45.100 0.079 0.000 0.641 25 G HN 0.478 nan 8.290 nan 0.000 0.503 26 I N 4.051 124.707 120.570 0.143 0.000 2.996 26 I HA 0.151 4.325 4.170 0.007 0.000 0.310 26 I C -1.803 174.419 176.117 0.174 0.000 1.225 26 I CA -0.693 60.690 61.300 0.138 0.000 1.442 26 I CB 0.386 38.434 38.000 0.081 0.000 1.334 26 I HN 0.041 nan 8.210 nan 0.000 0.550 27 P HA 0.219 nan 4.420 nan 0.000 0.281 27 P C -0.898 176.355 177.300 -0.079 0.000 1.252 27 P CA -0.134 62.956 63.100 -0.017 0.000 0.778 27 P CB 0.980 32.711 31.700 0.052 0.000 0.895 28 V N 4.924 124.729 119.914 -0.181 0.000 2.540 28 V HA 0.445 4.569 4.120 0.007 0.000 0.302 28 V C -0.345 175.684 176.094 -0.109 0.000 1.035 28 V CA -0.604 61.632 62.300 -0.108 0.000 0.873 28 V CB 1.857 33.627 31.823 -0.089 0.000 0.992 28 V HN 0.338 nan 8.190 nan 0.000 0.428 29 L N 4.229 125.423 121.223 -0.049 0.000 2.415 29 L HA 0.639 4.983 4.340 0.007 0.000 0.268 29 L C -0.629 176.254 176.870 0.022 0.000 0.984 29 L CA -0.022 54.815 54.840 -0.004 0.000 0.853 29 L CB 1.337 43.414 42.059 0.031 0.000 1.215 29 L HN 0.543 nan 8.230 nan 0.000 0.419 30 D N 5.285 125.713 120.400 0.048 0.000 2.302 30 D HA 0.530 5.174 4.640 0.007 0.000 0.248 30 D C -0.305 176.146 176.300 0.252 0.000 1.094 30 D CA 0.467 54.514 54.000 0.078 0.000 0.897 30 D CB 2.041 42.803 40.800 -0.063 0.000 1.200 30 D HN 0.463 nan 8.370 nan 0.000 0.429 31 I N 1.096 121.791 120.570 0.210 0.000 2.918 31 I HA 0.303 4.477 4.170 0.007 0.000 0.301 31 I C -0.845 175.368 176.117 0.161 0.000 1.312 31 I CA -0.702 60.706 61.300 0.180 0.000 1.007 31 I CB 2.536 40.581 38.000 0.076 0.000 1.281 31 I HN 0.091 nan 8.210 nan 0.000 0.440 32 I N 5.656 126.292 120.570 0.110 0.000 2.378 32 I HA 0.422 4.596 4.170 0.007 0.000 0.291 32 I C -0.906 175.226 176.117 0.025 0.000 0.992 32 I CA -0.641 60.703 61.300 0.072 0.000 1.154 32 I CB 1.571 39.613 38.000 0.070 0.000 1.315 32 I HN 0.213 nan 8.210 nan 0.000 0.448 33 L N 6.058 127.291 121.223 0.017 0.000 2.296 33 L HA 0.446 4.790 4.340 0.007 0.000 0.286 33 L C -0.325 176.555 176.870 0.016 0.000 1.023 33 L CA -0.655 54.190 54.840 0.008 0.000 0.812 33 L CB 1.601 43.656 42.059 -0.006 0.000 1.223 33 L HN 0.441 nan 8.230 nan 0.000 0.421 34 K N 3.330 123.740 120.400 0.016 0.000 2.425 34 K HA 0.335 4.659 4.320 0.007 0.000 0.259 34 K C -0.943 175.672 176.600 0.026 0.000 0.978 34 K CA -0.428 55.867 56.287 0.013 0.000 0.883 34 K CB 0.542 33.034 32.500 -0.013 0.000 1.110 34 K HN 0.451 nan 8.250 nan 0.000 0.436 35 H N 2.562 121.594 119.070 -0.063 0.000 2.621 35 H HA 0.546 5.106 4.556 0.006 0.000 0.360 35 H C -1.279 173.995 175.328 -0.090 0.000 1.163 35 H CA -0.474 55.527 56.048 -0.078 0.000 1.194 35 H CB 2.144 31.862 29.762 -0.073 0.000 1.649 35 H HN 0.619 nan 8.280 nan 0.000 0.532 36 E N 2.400 121.994 120.200 -1.010 0.000 2.683 36 E HA 0.185 4.539 4.350 0.007 0.000 0.389 36 E C -1.800 174.451 176.600 -0.581 0.000 1.040 36 E CA -0.364 55.702 56.400 -0.557 0.000 0.739 36 E CB 0.210 29.726 29.700 -0.306 0.000 1.597 36 E HN 0.706 nan 8.360 nan 0.000 0.381 37 S N 0.974 116.376 115.700 -0.496 0.000 2.661 37 S HA 0.753 5.227 4.470 0.007 0.000 0.285 37 S C -1.042 173.433 174.600 -0.210 0.000 1.138 37 S CA -0.988 57.069 58.200 -0.238 0.000 0.855 37 S CB 0.829 63.996 63.200 -0.055 0.000 1.136 37 S HN 0.275 nan 8.310 nan 0.000 0.484 38 W N 1.520 122.812 121.300 -0.012 0.000 2.291 38 W HA 0.520 5.181 4.660 0.002 0.000 0.312 38 W C 0.185 176.721 176.519 0.028 0.000 1.061 38 W CA -0.295 57.055 57.345 0.008 0.000 1.296 38 W CB 1.237 30.697 29.460 0.000 0.000 1.223 38 W HN 0.502 nan 8.180 nan 0.000 0.421 39 Q N 1.483 121.412 119.800 0.215 0.000 2.248 39 Q HA 0.308 4.652 4.340 0.007 0.000 0.263 39 Q C -0.677 175.412 176.000 0.148 0.000 1.007 39 Q CA -1.252 54.642 55.803 0.152 0.000 0.877 39 Q CB 1.968 30.764 28.738 0.097 0.000 1.315 39 Q HN 0.364 nan 8.270 nan 0.000 0.454 40 E N 1.152 121.416 120.200 0.106 0.000 2.259 40 E HA 0.185 4.539 4.350 0.007 0.000 0.281 40 E C -1.240 175.400 176.600 0.067 0.000 1.027 40 E CA 0.115 56.566 56.400 0.085 0.000 0.838 40 E CB 0.676 30.415 29.700 0.064 0.000 1.066 40 E HN 0.424 nan 8.360 nan 0.000 0.401 41 E N 4.083 124.321 120.200 0.064 0.000 2.294 41 E HA 0.169 4.523 4.350 0.007 0.000 0.272 41 E C -1.005 175.619 176.600 0.041 0.000 0.896 41 E CA -0.537 55.891 56.400 0.048 0.000 0.802 41 E CB 0.622 30.349 29.700 0.045 0.000 1.267 41 E HN 0.631 nan 8.360 nan 0.000 0.406 42 N N 3.398 122.117 118.700 0.032 0.000 2.714 42 N HA -0.281 4.463 4.740 0.007 0.000 0.252 42 N C 0.481 176.007 175.510 0.028 0.000 1.014 42 N CA 2.145 55.211 53.050 0.026 0.000 0.735 42 N CB -1.061 37.440 38.487 0.024 0.000 0.924 42 N HN 0.936 nan 8.380 nan 0.000 0.540 43 G N -2.207 106.610 108.800 0.029 0.000 2.234 43 G HA2 -0.299 3.665 3.960 0.007 0.000 0.235 43 G HA3 -0.299 3.665 3.960 0.007 0.000 0.235 43 G C -0.239 174.679 174.900 0.031 0.000 0.997 43 G CA 0.630 45.746 45.100 0.026 0.000 0.623 43 G HN 0.938 nan 8.290 nan 0.000 0.514 44 Q N 0.342 120.168 119.800 0.044 0.000 2.552 44 Q HA 0.682 5.026 4.340 0.007 0.000 0.289 44 Q C -0.741 175.313 176.000 0.090 0.000 1.097 44 Q CA -0.896 54.940 55.803 0.055 0.000 0.812 44 Q CB 0.938 29.710 28.738 0.055 0.000 1.460 44 Q HN 0.451 nan 8.270 nan 0.000 0.452 45 Q N -0.134 119.736 119.800 0.116 0.000 2.227 45 Q HA 0.597 4.941 4.340 0.007 0.000 0.245 45 Q C -0.892 175.345 176.000 0.394 0.000 0.926 45 Q CA -0.484 55.451 55.803 0.220 0.000 0.895 45 Q CB 1.847 30.668 28.738 0.137 0.000 1.230 45 Q HN 0.591 nan 8.270 nan 0.000 0.450 46 C N 2.078 121.655 119.300 0.460 0.000 2.431 46 C HA 0.304 4.768 4.460 0.007 0.000 0.321 46 C C -0.553 174.345 174.990 -0.154 0.000 1.202 46 C CA -0.847 58.302 59.018 0.219 0.000 1.398 46 C CB 1.027 28.817 27.740 0.084 0.000 2.047 46 C HN 0.703 nan 8.230 nan 0.000 0.465 47 L N 4.710 125.522 121.223 -0.686 0.000 2.433 47 L HA 0.437 4.781 4.340 0.007 0.000 0.275 47 L C -0.259 176.325 176.870 -0.477 0.000 1.128 47 L CA 0.657 54.837 54.840 -1.100 0.000 0.875 47 L CB 0.432 41.869 42.059 -1.037 0.000 1.171 47 L HN 0.527 nan 8.230 nan 0.000 0.463 48 V N 6.090 125.775 119.914 -0.380 0.000 2.417 48 V HA 0.452 4.576 4.120 0.007 0.000 0.291 48 V C -0.049 175.969 176.094 -0.127 0.000 1.024 48 V CA -0.698 61.507 62.300 -0.159 0.000 0.861 48 V CB 1.533 33.345 31.823 -0.018 0.000 0.985 48 V HN 0.731 nan 8.190 nan 0.000 0.436 49 Q N 3.911 123.663 119.800 -0.079 0.000 2.312 49 Q HA 0.778 5.122 4.340 0.007 0.000 0.263 49 Q C -1.441 174.568 176.000 0.015 0.000 0.995 49 Q CA -0.840 54.933 55.803 -0.050 0.000 0.853 49 Q CB 2.928 31.622 28.738 -0.073 0.000 1.300 49 Q HN 0.543 nan 8.270 nan 0.000 0.448 50 L N 1.324 122.578 121.223 0.052 0.000 2.588 50 L HA 0.366 4.710 4.340 0.007 0.000 0.263 50 L C -1.742 175.149 176.870 0.035 0.000 0.935 50 L CA 0.021 54.887 54.840 0.043 0.000 0.891 50 L CB 2.284 44.369 42.059 0.043 0.000 1.318 50 L HN 0.659 nan 8.230 nan 0.000 0.409 51 E N 5.131 125.337 120.200 0.010 0.000 2.191 51 E HA 0.602 4.956 4.350 0.007 0.000 0.263 51 E C -1.616 174.986 176.600 0.003 0.000 0.881 51 E CA -0.491 55.914 56.400 0.008 0.000 0.757 51 E CB 1.793 31.495 29.700 0.003 0.000 1.147 51 E HN 0.682 nan 8.360 nan 0.000 0.414 52 I N 5.638 126.210 120.570 0.003 0.000 2.571 52 I HA 0.421 4.595 4.170 0.007 0.000 0.289 52 I C -2.625 173.493 176.117 0.002 0.000 1.115 52 I CA -2.734 58.562 61.300 -0.006 0.000 1.045 52 I CB 2.161 40.147 38.000 -0.025 0.000 1.238 52 I HN 0.401 nan 8.210 nan 0.000 0.424 53 P HA 0.408 nan 4.420 nan 0.000 0.272 53 P C -1.284 176.010 177.300 -0.011 0.000 1.230 53 P CA -0.201 62.910 63.100 0.018 0.000 0.788 53 P CB 1.109 32.814 31.700 0.010 0.000 0.949 54 A N 1.345 124.159 122.820 -0.009 0.000 2.609 54 A HA 0.778 5.102 4.320 0.007 0.000 0.291 54 A C -1.217 176.341 177.584 -0.044 0.000 1.096 54 A CA -0.680 51.328 52.037 -0.047 0.000 0.684 54 A CB 1.701 20.664 19.000 -0.062 0.000 1.282 54 A HN 0.528 nan 8.150 nan 0.000 0.412 55 R N 0.742 121.192 120.500 -0.083 0.000 2.574 55 R HA 0.702 5.046 4.340 0.007 0.000 0.288 55 R C -1.843 174.400 176.300 -0.094 0.000 1.004 55 R CA -0.488 55.567 56.100 -0.074 0.000 0.895 55 R CB 1.290 31.541 30.300 -0.080 0.000 1.191 55 R HN 0.713 nan 8.270 nan 0.000 0.444 56 I N 4.600 125.131 120.570 -0.065 0.000 2.569 56 I HA 0.373 4.547 4.170 0.007 0.000 0.296 56 I C -0.834 175.261 176.117 -0.037 0.000 1.028 56 I CA -1.138 60.122 61.300 -0.066 0.000 1.082 56 I CB 1.919 39.887 38.000 -0.054 0.000 1.264 56 I HN 0.357 nan 8.210 nan 0.000 0.429 57 L N 2.972 124.178 121.223 -0.029 0.000 2.304 57 L HA 0.787 5.131 4.340 0.007 0.000 0.268 57 L C 0.939 177.821 176.870 0.020 0.000 1.010 57 L CA 0.385 55.222 54.840 -0.005 0.000 0.813 57 L CB 1.273 43.332 42.059 0.000 0.000 1.315 57 L HN 0.873 nan 8.230 nan 0.000 0.445 58 G N 0.908 109.728 108.800 0.033 0.000 2.652 58 G HA2 -0.416 3.548 3.960 0.007 0.000 0.318 58 G HA3 -0.416 3.548 3.960 0.007 0.000 0.318 58 G C 1.188 176.128 174.900 0.065 0.000 1.295 58 G CA 1.058 46.190 45.100 0.053 0.000 0.999 58 G HN 0.832 nan 8.290 nan 0.000 0.548 59 R N 0.138 120.678 120.500 0.067 0.000 2.097 59 R HA -0.154 4.190 4.340 0.007 0.000 0.236 59 R C 2.832 179.200 176.300 0.113 0.000 1.135 59 R CA 2.618 58.765 56.100 0.079 0.000 0.934 59 R CB -0.561 29.780 30.300 0.069 0.000 0.846 59 R HN 0.763 nan 8.270 nan 0.000 0.431 60 Q N -0.462 119.415 119.800 0.129 0.000 2.226 60 Q HA -0.111 4.233 4.340 0.007 0.000 0.204 60 Q C 2.046 178.193 176.000 0.244 0.000 0.975 60 Q CA 1.286 57.225 55.803 0.226 0.000 0.866 60 Q CB -0.088 28.724 28.738 0.123 0.000 0.915 60 Q HN 0.501 nan 8.270 nan 0.000 0.440 61 A N 1.513 124.411 122.820 0.131 0.000 2.070 61 A HA -0.202 4.122 4.320 0.007 0.000 0.220 61 A C 1.765 179.427 177.584 0.130 0.000 1.159 61 A CA 1.292 53.396 52.037 0.111 0.000 0.656 61 A CB -0.165 18.860 19.000 0.041 0.000 0.800 61 A HN 0.413 nan 8.150 nan 0.000 0.453 62 E N -0.349 119.925 120.200 0.125 0.000 2.201 62 E HA -0.065 4.289 4.350 0.007 0.000 0.193 62 E C 1.464 178.110 176.600 0.077 0.000 0.957 62 E CA 0.671 57.128 56.400 0.095 0.000 0.858 62 E CB -0.328 29.417 29.700 0.075 0.000 0.816 62 E HN 0.720 nan 8.360 nan 0.000 0.475 63 E N 0.172 120.427 120.200 0.092 0.000 2.338 63 E HA -0.129 4.225 4.350 0.007 0.000 0.197 63 E C 0.803 177.313 176.600 -0.151 0.000 1.007 63 E CA 0.903 57.285 56.400 -0.029 0.000 0.849 63 E CB -0.056 29.645 29.700 0.002 0.000 0.774 63 E HN 0.339 nan 8.360 nan 0.000 0.506 64 W N 0.618 121.941 121.300 0.039 0.000 3.008 64 W HA 0.101 4.766 4.660 0.007 0.000 0.355 64 W C 1.821 178.384 176.519 0.074 0.000 1.095 64 W CA -0.235 57.141 57.345 0.052 0.000 1.738 64 W CB 0.471 29.952 29.460 0.034 0.000 1.091 64 W HN 0.043 nan 8.180 nan 0.000 0.574 65 Q N -1.024 118.919 119.800 0.238 0.000 2.437 65 Q HA -0.184 4.160 4.340 0.007 0.000 0.210 65 Q C 1.062 177.197 176.000 0.225 0.000 0.972 65 Q CA 1.292 57.218 55.803 0.204 0.000 0.903 65 Q CB -0.625 28.214 28.738 0.169 0.000 0.967 65 Q HN 0.483 nan 8.270 nan 0.000 0.486 66 Y N 0.438 120.751 120.300 0.022 0.000 2.458 66 Y HA 0.297 4.851 4.550 0.007 0.000 0.256 66 Y C 0.491 176.385 175.900 -0.010 0.000 1.159 66 Y CA -0.534 57.561 58.100 -0.008 0.000 1.261 66 Y CB 0.834 39.270 38.460 -0.040 0.000 1.119 66 Y HN -0.058 nan 8.280 nan 0.000 0.524 67 R N 0.797 121.375 120.500 0.130 0.000 3.585 67 R HA 0.065 4.409 4.340 0.007 0.000 0.324 67 R C 1.507 177.864 176.300 0.095 0.000 1.372 67 R CA -0.085 56.072 56.100 0.094 0.000 1.291 67 R CB 0.117 30.473 30.300 0.093 0.000 1.470 67 R HN 0.376 nan 8.270 nan 0.000 0.633 68 Q N 0.137 119.951 119.800 0.023 0.000 2.135 68 Q HA -0.118 4.226 4.340 0.007 0.000 0.204 68 Q C 1.400 177.407 176.000 0.012 0.000 0.981 68 Q CA 1.786 57.590 55.803 0.002 0.000 0.856 68 Q CB 0.050 28.753 28.738 -0.058 0.000 0.902 68 Q HN 0.587 nan 8.270 nan 0.000 0.425 69 G N 0.103 108.909 108.800 0.009 0.000 3.026 69 G HA2 -0.018 3.946 3.960 0.007 0.000 0.208 69 G HA3 -0.018 3.946 3.960 0.007 0.000 0.208 69 G C -0.393 174.530 174.900 0.039 0.000 1.169 69 G CA -0.109 44.998 45.100 0.011 0.000 0.788 69 G HN 0.237 nan 8.290 nan 0.000 0.533 70 D N -0.929 119.518 120.400 0.079 0.000 2.272 70 D HA 0.349 4.993 4.640 0.007 0.000 0.247 70 D C -0.470 175.908 176.300 0.129 0.000 0.990 70 D CA -0.529 53.543 54.000 0.119 0.000 0.931 70 D CB 1.926 42.836 40.800 0.183 0.000 1.195 70 D HN -0.057 nan 8.370 nan 0.000 0.477 71 C N 1.406 120.789 119.300 0.138 0.000 2.273 71 C HA 0.814 5.278 4.460 0.007 0.000 0.328 71 C C -0.240 174.864 174.990 0.190 0.000 1.275 71 C CA -0.112 58.974 59.018 0.114 0.000 1.704 71 C CB -1.023 26.759 27.740 0.069 0.000 2.326 71 C HN 0.558 nan 8.230 nan 0.000 0.517 72 A N 4.778 127.676 122.820 0.131 0.000 2.401 72 A HA 0.811 5.135 4.320 0.007 0.000 0.310 72 A C -0.067 177.577 177.584 0.100 0.000 1.075 72 A CA -0.299 51.809 52.037 0.118 0.000 0.746 72 A CB 1.208 20.166 19.000 -0.071 0.000 1.277 72 A HN 0.799 nan 8.150 nan 0.000 0.425 73 T N 0.993 115.629 114.554 0.136 0.000 2.882 73 T HA 0.557 4.911 4.350 0.007 0.000 0.287 73 T C -0.358 174.322 174.700 -0.032 0.000 0.992 73 T CA -0.227 61.937 62.100 0.107 0.000 1.076 73 T CB 1.046 70.004 68.868 0.149 0.000 0.961 73 T HN 0.541 nan 8.240 nan 0.000 0.490 74 V N 2.336 122.223 119.914 -0.046 0.000 2.841 74 V HA 0.531 4.655 4.120 0.007 0.000 0.310 74 V C -0.458 175.592 176.094 -0.073 0.000 1.090 74 V CA -0.844 61.392 62.300 -0.107 0.000 0.930 74 V CB 2.210 33.954 31.823 -0.132 0.000 1.014 74 V HN 0.910 nan 8.190 nan 0.000 0.425 75 E N 1.597 121.747 120.200 -0.084 0.000 2.256 75 E HA 0.757 5.111 4.350 0.007 0.000 0.268 75 E C -0.156 176.399 176.600 -0.074 0.000 0.877 75 E CA -0.026 56.342 56.400 -0.053 0.000 0.757 75 E CB 2.247 31.930 29.700 -0.027 0.000 1.183 75 E HN 0.942 nan 8.360 nan 0.000 0.418 76 G N 2.473 111.238 108.800 -0.058 0.000 2.474 76 G HA2 0.409 4.373 3.960 0.007 0.000 0.234 76 G HA3 0.409 4.373 3.960 0.007 0.000 0.234 76 G C -1.694 173.214 174.900 0.014 0.000 1.204 76 G CA -0.384 44.658 45.100 -0.097 0.000 0.939 76 G HN 0.457 nan 8.290 nan 0.000 0.491 77 F N -0.850 119.088 119.950 -0.020 0.000 2.603 77 F HA 0.878 5.409 4.527 0.006 0.000 0.317 77 F C -0.905 174.884 175.800 -0.019 0.000 1.066 77 F CA -1.610 56.382 58.000 -0.015 0.000 0.941 77 F CB 1.336 40.333 39.000 -0.004 0.000 1.291 77 F HN 0.422 nan 8.300 nan 0.000 0.472 78 L N 2.436 123.817 121.223 0.262 0.000 2.334 78 L HA 0.865 5.209 4.340 0.007 0.000 0.277 78 L C -0.053 176.945 176.870 0.212 0.000 1.075 78 L CA -0.670 54.255 54.840 0.143 0.000 0.804 78 L CB 1.447 43.552 42.059 0.077 0.000 1.174 78 L HN 1.055 nan 8.230 nan 0.000 0.438 79 A N 2.694 125.591 122.820 0.128 0.000 2.612 79 A HA 0.487 4.811 4.320 0.007 0.000 0.293 79 A C -1.539 176.077 177.584 0.054 0.000 1.075 79 A CA -0.711 51.400 52.037 0.123 0.000 0.680 79 A CB 1.561 20.689 19.000 0.213 0.000 1.279 79 A HN 0.599 nan 8.150 nan 0.000 0.411 80 Q N 1.061 120.884 119.800 0.039 0.000 2.349 80 Q HA 0.252 4.596 4.340 0.007 0.000 0.254 80 Q C -0.457 175.549 176.000 0.011 0.000 0.980 80 Q CA -0.614 55.198 55.803 0.016 0.000 0.924 80 Q CB 1.256 29.998 28.738 0.007 0.000 1.209 80 Q HN 0.578 nan 8.270 nan 0.000 0.445 81 K N 2.592 122.992 120.400 -0.001 0.000 2.320 81 K HA -0.062 4.262 4.320 0.007 0.000 0.269 81 K C -0.827 175.766 176.600 -0.012 0.000 1.182 81 K CA 0.620 56.899 56.287 -0.012 0.000 1.190 81 K CB -0.273 32.211 32.500 -0.027 0.000 0.850 81 K HN 0.584 nan 8.250 nan 0.000 0.467 82 S N 1.755 117.451 115.700 -0.008 0.000 2.935 82 S HA -0.155 4.319 4.470 0.007 0.000 0.851 82 S C -0.665 173.931 174.600 -0.006 0.000 0.902 82 S CA 0.296 58.490 58.200 -0.009 0.000 1.428 82 S CB -0.542 62.648 63.200 -0.016 0.000 1.024 82 S HN 0.921 nan 8.310 nan 0.000 0.334 83 R N 2.655 123.153 120.500 -0.004 0.000 2.538 83 R HA 0.205 4.549 4.340 0.007 0.000 0.273 83 R C 0.836 177.131 176.300 -0.008 0.000 0.967 83 R CA 1.138 57.234 56.100 -0.005 0.000 1.101 83 R CB -0.073 30.224 30.300 -0.005 0.000 0.908 83 R HN 0.813 nan 8.270 nan 0.000 0.411 84 R N 1.705 122.200 120.500 -0.009 0.000 3.407 84 R HA -0.151 4.193 4.340 0.007 0.000 0.277 84 R C -0.419 175.876 176.300 -0.010 0.000 1.119 84 R CA 1.300 57.394 56.100 -0.009 0.000 0.750 84 R CB -2.170 28.125 30.300 -0.009 0.000 1.258 84 R HN 0.722 nan 8.270 nan 0.000 0.432 85 S N -0.728 114.966 115.700 -0.009 0.000 2.554 85 S HA 0.284 4.758 4.470 0.007 0.000 0.227 85 S C 1.126 175.720 174.600 -0.010 0.000 1.050 85 S CA 0.353 58.547 58.200 -0.010 0.000 0.927 85 S CB 0.145 63.339 63.200 -0.011 0.000 0.859 85 S HN 0.509 nan 8.310 nan 0.000 0.494 86 L N 0.125 121.342 121.223 -0.009 0.000 4.491 86 L HA -0.202 4.142 4.340 0.007 0.000 0.433 86 L C -0.220 176.645 176.870 -0.008 0.000 1.135 86 L CA 0.647 55.481 54.840 -0.009 0.000 0.971 86 L CB -1.848 40.205 42.059 -0.009 0.000 1.949 86 L HN 0.494 nan 8.230 nan 0.000 0.953 87 M N 0.460 120.055 119.600 -0.008 0.000 2.263 87 M HA 0.670 5.154 4.480 0.007 0.000 0.295 87 M C -2.738 173.558 176.300 -0.007 0.000 1.028 87 M CA -2.004 53.291 55.300 -0.008 0.000 0.921 87 M CB 1.966 34.560 32.600 -0.010 0.000 1.601 87 M HN -0.303 nan 8.290 nan 0.000 0.440 88 P HA 0.549 nan 4.420 nan 0.000 0.282 88 P C -1.467 175.827 177.300 -0.010 0.000 1.259 88 P CA -0.672 62.427 63.100 -0.003 0.000 0.826 88 P CB 1.161 32.860 31.700 -0.003 0.000 1.064 89 M N 1.694 121.287 119.600 -0.011 0.000 2.531 89 M HA 0.483 4.967 4.480 0.007 0.000 0.286 89 M C -2.060 174.211 176.300 -0.050 0.000 1.232 89 M CA -1.316 53.967 55.300 -0.029 0.000 0.877 89 M CB 2.055 34.636 32.600 -0.032 0.000 1.726 89 M HN 0.137 nan 8.290 nan 0.000 0.463 90 L N 3.844 125.020 121.223 -0.078 0.000 2.264 90 L HA 0.528 4.872 4.340 0.007 0.000 0.289 90 L C -0.795 175.950 176.870 -0.208 0.000 1.044 90 L CA 0.025 54.787 54.840 -0.130 0.000 0.807 90 L CB 0.782 42.775 42.059 -0.111 0.000 1.192 90 L HN 0.653 nan 8.230 nan 0.000 0.425 91 R N 6.874 127.147 120.500 -0.377 0.000 2.280 91 R HA 0.373 4.717 4.340 0.007 0.000 0.326 91 R C -0.660 175.323 176.300 -0.529 0.000 1.080 91 R CA -0.535 55.256 56.100 -0.514 0.000 1.002 91 R CB 0.177 29.943 30.300 -0.889 0.000 1.136 91 R HN 0.647 nan 8.270 nan 0.000 0.509 92 I N 3.366 123.749 120.570 -0.311 0.000 2.598 92 I HA -0.095 4.079 4.170 0.007 0.000 0.284 92 I C 1.313 177.308 176.117 -0.204 0.000 1.140 92 I CA 0.194 61.349 61.300 -0.242 0.000 1.420 92 I CB 0.759 38.635 38.000 -0.207 0.000 1.387 92 I HN 0.271 nan 8.210 nan 0.000 0.553 93 Q N 3.628 123.333 119.800 -0.157 0.000 2.349 93 Q HA 0.186 4.530 4.340 0.007 0.000 0.209 93 Q C 0.036 175.996 176.000 -0.066 0.000 0.920 93 Q CA 0.561 56.316 55.803 -0.079 0.000 0.901 93 Q CB 0.086 28.813 28.738 -0.018 0.000 1.021 93 Q HN 0.705 nan 8.270 nan 0.000 0.519 94 N N -0.405 118.240 118.700 -0.092 0.000 2.331 94 N HA 0.527 5.271 4.740 0.007 0.000 0.280 94 N C -1.887 173.527 175.510 -0.161 0.000 1.155 94 N CA -0.499 52.498 53.050 -0.090 0.000 0.822 94 N CB 1.969 40.432 38.487 -0.041 0.000 1.619 94 N HN 0.026 nan 8.380 nan 0.000 0.476 95 I N 1.931 122.371 120.570 -0.216 0.000 2.560 95 I HA 0.412 4.586 4.170 0.007 0.000 0.283 95 I C -1.327 174.609 176.117 -0.300 0.000 1.115 95 I CA -0.585 60.471 61.300 -0.407 0.000 1.066 95 I CB 0.662 38.185 38.000 -0.796 0.000 1.221 95 I HN 0.381 nan 8.210 nan 0.000 0.450 96 K N 5.061 125.399 120.400 -0.103 0.000 2.210 96 K HA 0.476 4.800 4.320 0.007 0.000 0.236 96 K C -0.666 176.081 176.600 0.245 0.000 1.016 96 K CA -0.770 55.598 56.287 0.134 0.000 0.913 96 K CB 1.240 33.794 32.500 0.091 0.000 1.141 96 K HN 0.560 nan 8.250 nan 0.000 0.462 97 E N 1.080 121.520 120.200 0.400 0.000 2.259 97 E HA 0.009 4.363 4.350 0.007 0.000 0.281 97 E C -0.868 175.873 176.600 0.235 0.000 1.037 97 E CA -0.227 56.401 56.400 0.379 0.000 0.854 97 E CB 0.336 30.207 29.700 0.285 0.000 1.051 97 E HN 0.265 nan 8.360 nan 0.000 0.409 98 Y N 3.354 123.725 120.300 0.119 0.000 2.802 98 Y HA -0.146 4.408 4.550 0.007 0.000 0.333 98 Y C 0.813 176.754 175.900 0.069 0.000 1.244 98 Y CA 1.098 59.243 58.100 0.076 0.000 1.558 98 Y CB 0.349 38.848 38.460 0.065 0.000 1.233 98 Y HN 0.484 nan 8.280 nan 0.000 0.547 99 K N 4.152 124.246 120.400 -0.509 0.000 2.517 99 K HA 0.254 4.578 4.320 0.007 0.000 0.210 99 K C 1.004 177.200 176.600 -0.673 0.000 1.166 99 K CA 0.380 56.402 56.287 -0.442 0.000 1.030 99 K CB 0.210 32.609 32.500 -0.168 0.000 0.974 99 K HN 0.966 nan 8.250 nan 0.000 0.585 100 G N 0.000 108.120 108.800 -1.133 0.000 5.446 100 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 100 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 100 G CA 0.000 44.712 45.100 -0.647 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925