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 1s72_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -0.997 114.701 115.700 -0.004 0.000 2.528 2 S HA 0.342 4.812 4.470 -0.000 0.000 0.219 2 S C 0.686 175.284 174.600 -0.004 0.000 0.985 2 S CA 0.768 58.966 58.200 -0.004 0.000 0.914 2 S CB -0.221 62.976 63.200 -0.005 0.000 0.776 2 S HN 0.755 nan 8.310 nan 0.000 0.526 3 S N 0.345 116.043 115.700 -0.004 0.000 2.638 3 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 3 S C -0.671 173.928 174.600 -0.002 0.000 1.157 3 S CA -0.859 57.339 58.200 -0.004 0.000 0.826 3 S CB 1.307 64.503 63.200 -0.007 0.000 1.139 3 S HN 0.111 nan 8.310 nan 0.000 0.474 4 N N -0.418 118.283 118.700 0.001 0.000 2.377 4 N HA 0.322 5.062 4.740 -0.000 0.000 0.259 4 N C 0.293 175.811 175.510 0.014 0.000 1.332 4 N CA 0.082 53.137 53.050 0.008 0.000 0.877 4 N CB 0.580 39.072 38.487 0.010 0.000 1.299 4 N HN 0.914 nan 8.380 nan 0.000 0.501 5 G N 0.406 109.206 108.800 0.000 0.000 2.634 5 G HA2 0.172 4.132 3.960 -0.000 0.000 0.255 5 G HA3 0.172 4.132 3.960 -0.000 0.000 0.255 5 G C -1.344 173.544 174.900 -0.021 0.000 1.205 5 G CA -0.819 44.276 45.100 -0.008 0.000 0.884 5 G HN 0.083 nan 8.290 nan 0.000 0.549 6 P HA -0.032 nan 4.420 nan 0.000 0.218 6 P C 1.559 178.704 177.300 -0.258 0.000 1.149 6 P CA 0.798 63.760 63.100 -0.229 0.000 0.817 6 P CB 0.141 31.659 31.700 -0.303 0.000 0.785 7 L N -1.017 120.111 121.223 -0.158 0.000 2.612 7 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 7 L C 1.153 177.975 176.870 -0.081 0.000 1.140 7 L CA -0.092 54.670 54.840 -0.130 0.000 0.896 7 L CB -0.689 41.307 42.059 -0.105 0.000 1.065 7 L HN 0.061 nan 8.230 nan 0.000 0.447 8 E N 1.889 122.053 120.200 -0.061 0.000 2.415 8 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 8 E C 0.936 177.517 176.600 -0.032 0.000 0.995 8 E CA 0.885 57.265 56.400 -0.035 0.000 0.915 8 E CB 0.786 30.476 29.700 -0.017 0.000 0.951 8 E HN 0.381 nan 8.360 nan 0.000 0.449 9 G N 3.933 112.717 108.800 -0.026 0.000 2.225 9 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 9 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 9 G C 0.659 175.543 174.900 -0.027 0.000 1.024 9 G CA 1.004 46.091 45.100 -0.021 0.000 0.784 9 G HN 0.696 nan 8.290 nan 0.000 0.507 10 T N -3.039 111.492 114.554 -0.040 0.000 3.092 10 T HA 0.314 4.664 4.350 -0.000 0.000 0.258 10 T C 1.806 176.483 174.700 -0.038 0.000 1.031 10 T CA 0.723 62.795 62.100 -0.046 0.000 0.925 10 T CB 0.313 69.135 68.868 -0.077 0.000 1.036 10 T HN 0.392 nan 8.240 nan 0.000 0.544 11 R N 1.400 121.882 120.500 -0.030 0.000 2.113 11 R HA -0.126 4.214 4.340 -0.000 0.000 0.244 11 R C 2.303 178.592 176.300 -0.020 0.000 1.142 11 R CA 2.328 58.414 56.100 -0.024 0.000 0.953 11 R CB -1.154 29.135 30.300 -0.018 0.000 0.860 11 R HN 0.539 nan 8.270 nan 0.000 0.438 12 G N 1.421 110.212 108.800 -0.015 0.000 2.424 12 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.214 12 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.214 12 G C 1.338 176.232 174.900 -0.009 0.000 1.202 12 G CA 0.961 46.055 45.100 -0.009 0.000 0.793 12 G HN 0.530 nan 8.290 nan 0.000 0.534 13 K N 0.239 120.633 120.400 -0.009 0.000 2.281 13 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 13 K C 1.528 178.117 176.600 -0.017 0.000 1.046 13 K CA 1.017 57.301 56.287 -0.005 0.000 0.938 13 K CB -0.270 32.230 32.500 0.000 0.000 0.737 13 K HN 0.360 nan 8.250 nan 0.000 0.458 14 L N 0.762 121.965 121.223 -0.032 0.000 2.872 14 L HA 0.274 4.614 4.340 -0.000 0.000 0.245 14 L C 0.005 176.858 176.870 -0.028 0.000 1.211 14 L CA -0.436 54.378 54.840 -0.044 0.000 1.013 14 L CB 0.270 42.286 42.059 -0.072 0.000 1.326 14 L HN 0.136 nan 8.230 nan 0.000 0.525 15 K N 0.857 121.247 120.400 -0.016 0.000 2.324 15 K HA 0.349 4.669 4.320 -0.000 0.000 0.253 15 K C -0.651 175.948 176.600 -0.001 0.000 0.932 15 K CA -0.567 55.715 56.287 -0.010 0.000 0.799 15 K CB 1.929 34.423 32.500 -0.010 0.000 1.154 15 K HN 0.014 nan 8.250 nan 0.000 0.425 16 N N 2.057 120.758 118.700 0.001 0.000 2.515 16 N HA 0.109 4.849 4.740 -0.000 0.000 0.279 16 N C -0.992 174.520 175.510 0.004 0.000 1.164 16 N CA -0.540 52.513 53.050 0.005 0.000 0.982 16 N CB 0.862 39.353 38.487 0.007 0.000 1.170 16 N HN 0.271 nan 8.380 nan 0.000 0.474 17 K N 2.047 122.450 120.400 0.005 0.000 2.326 17 K HA 0.114 4.434 4.320 -0.000 0.000 0.275 17 K C -1.694 174.908 176.600 0.004 0.000 1.018 17 K CA -1.538 54.751 56.287 0.004 0.000 0.962 17 K CB 0.660 33.163 32.500 0.005 0.000 0.953 17 K HN 0.286 nan 8.250 nan 0.000 0.475 18 P HA -0.246 nan 4.420 nan 0.000 0.219 18 P C 0.380 177.682 177.300 0.003 0.000 1.151 18 P CA 1.573 64.674 63.100 0.002 0.000 0.850 18 P CB 0.227 31.928 31.700 0.001 0.000 0.784 19 R N -1.128 119.374 120.500 0.003 0.000 2.200 19 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 19 R C 1.035 177.338 176.300 0.005 0.000 1.033 19 R CA 0.835 56.938 56.100 0.004 0.000 1.000 19 R CB -0.203 30.099 30.300 0.004 0.000 0.906 19 R HN 0.283 nan 8.270 nan 0.000 0.462 20 D N 0.554 120.958 120.400 0.006 0.000 2.328 20 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 20 D C 0.438 176.743 176.300 0.008 0.000 1.072 20 D CA 0.075 54.080 54.000 0.008 0.000 0.850 20 D CB 0.250 41.056 40.800 0.010 0.000 0.922 20 D HN 0.049 nan 8.370 nan 0.000 0.516 21 R N 1.279 121.783 120.500 0.006 0.000 2.694 21 R HA 0.306 4.646 4.340 -0.000 0.000 0.268 21 R C 0.451 176.755 176.300 0.005 0.000 1.061 21 R CA 0.837 56.940 56.100 0.005 0.000 1.133 21 R CB 0.407 30.709 30.300 0.003 0.000 1.020 21 R HN 0.191 nan 8.270 nan 0.000 0.475 22 G N 1.303 110.106 108.800 0.005 0.000 2.662 22 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 22 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 22 G C -0.738 174.165 174.900 0.006 0.000 1.271 22 G CA -0.405 44.697 45.100 0.005 0.000 0.816 22 G HN 0.660 nan 8.290 nan 0.000 0.608 23 T N 1.959 116.516 114.554 0.005 0.000 2.867 23 T HA 0.340 4.690 4.350 -0.000 0.000 0.290 23 T C 1.191 175.894 174.700 0.004 0.000 1.025 23 T CA 1.089 63.192 62.100 0.005 0.000 1.146 23 T CB 0.232 69.102 68.868 0.004 0.000 1.024 23 T HN 0.964 nan 8.240 nan 0.000 0.519 24 S N 4.396 120.097 115.700 0.002 0.000 2.617 24 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 24 S C -1.989 172.610 174.600 -0.001 0.000 1.292 24 S CA -1.180 57.020 58.200 0.000 0.000 1.010 24 S CB 0.396 63.593 63.200 -0.005 0.000 0.944 24 S HN 0.507 nan 8.310 nan 0.000 0.536 25 P HA 0.218 nan 4.420 nan 0.000 0.271 25 P C -2.007 175.292 177.300 -0.001 0.000 1.216 25 P CA -1.081 62.020 63.100 0.001 0.000 0.771 25 P CB 0.011 31.713 31.700 0.004 0.000 0.864 26 P HA -0.148 nan 4.420 nan 0.000 0.223 26 P C 1.517 178.818 177.300 0.001 0.000 1.151 26 P CA 0.752 63.852 63.100 -0.000 0.000 0.787 26 P CB 0.156 31.857 31.700 0.001 0.000 0.788 27 Q N 1.442 121.242 119.800 -0.000 0.000 2.062 27 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 27 Q C 2.232 178.231 176.000 -0.002 0.000 0.996 27 Q CA 2.156 57.956 55.803 -0.004 0.000 0.859 27 Q CB -0.537 28.199 28.738 -0.004 0.000 0.920 27 Q HN 0.275 nan 8.270 nan 0.000 0.415 28 R N -0.870 119.635 120.500 0.009 0.000 2.276 28 R HA 0.151 4.490 4.340 -0.000 0.000 0.203 28 R C 1.624 177.949 176.300 0.043 0.000 1.017 28 R CA 0.907 57.023 56.100 0.028 0.000 1.010 28 R CB -0.187 30.139 30.300 0.042 0.000 0.900 28 R HN 0.214 nan 8.270 nan 0.000 0.469 29 A N 1.032 123.866 122.820 0.023 0.000 2.169 29 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 29 A C 1.658 179.278 177.584 0.059 0.000 1.153 29 A CA 0.311 52.366 52.037 0.031 0.000 0.756 29 A CB 0.397 19.399 19.000 0.003 0.000 0.813 29 A HN 0.167 nan 8.150 nan 0.000 0.471 30 V N -0.129 119.807 119.914 0.037 0.000 3.528 30 V HA 0.075 4.195 4.120 -0.000 0.000 0.294 30 V C 0.575 176.670 176.094 0.003 0.000 1.404 30 V CA 0.080 62.398 62.300 0.030 0.000 1.065 30 V CB -0.225 31.603 31.823 0.008 0.000 0.904 30 V HN 0.526 nan 8.190 nan 0.000 0.435 31 E N 2.113 122.292 120.200 -0.034 0.000 2.467 31 E HA -0.024 4.325 4.350 -0.000 0.000 0.264 31 E C -0.030 176.404 176.600 -0.277 0.000 1.020 31 E CA 0.661 56.934 56.400 -0.211 0.000 0.945 31 E CB 0.359 29.879 29.700 -0.300 0.000 0.942 31 E HN 0.340 nan 8.360 nan 0.000 0.449 32 E N 2.958 122.912 120.200 -0.410 0.000 2.187 32 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 32 E C -0.867 175.419 176.600 -0.522 0.000 0.896 32 E CA -0.533 55.739 56.400 -0.214 0.000 0.766 32 E CB 0.941 30.610 29.700 -0.052 0.000 1.142 32 E HN 0.354 nan 8.360 nan 0.000 0.408 33 F N 0.809 120.768 119.950 0.015 0.000 2.538 33 F HA 0.330 4.857 4.527 -0.000 0.000 0.325 33 F C 0.687 176.502 175.800 0.024 0.000 1.066 33 F CA -0.892 57.027 58.000 -0.135 0.000 0.946 33 F CB 1.519 40.231 39.000 -0.481 0.000 1.199 33 F HN 0.116 nan 8.300 nan 0.000 0.473 34 D N 0.596 121.102 120.400 0.177 0.000 2.217 34 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 34 D C -0.958 175.405 176.300 0.106 0.000 1.008 34 D CA -0.435 53.642 54.000 0.129 0.000 0.914 34 D CB 1.258 42.101 40.800 0.072 0.000 1.182 34 D HN 0.380 nan 8.370 nan 0.000 0.451 35 D N 0.011 120.466 120.400 0.092 0.000 2.493 35 D HA 0.311 4.951 4.640 -0.000 0.000 0.240 35 D C 1.503 177.820 176.300 0.028 0.000 1.142 35 D CA 0.797 54.833 54.000 0.060 0.000 0.872 35 D CB 0.827 41.658 40.800 0.051 0.000 1.173 35 D HN 0.683 nan 8.370 nan 0.000 0.467 36 G N 2.323 111.126 108.800 0.004 0.000 2.254 36 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 36 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 36 G C 0.276 175.159 174.900 -0.027 0.000 1.003 36 G CA -0.330 44.763 45.100 -0.012 0.000 0.622 36 G HN 0.525 nan 8.290 nan 0.000 0.507 37 E N 1.341 121.529 120.200 -0.020 0.000 2.398 37 E HA 0.332 4.682 4.350 -0.000 0.000 0.263 37 E C -0.012 176.523 176.600 -0.109 0.000 1.046 37 E CA 0.005 56.384 56.400 -0.035 0.000 0.908 37 E CB 0.519 30.237 29.700 0.029 0.000 0.963 37 E HN 0.059 nan 8.360 nan 0.000 0.431 38 K N 2.094 122.417 120.400 -0.129 0.000 2.227 38 K HA 0.259 4.579 4.320 -0.000 0.000 0.280 38 K C -0.427 175.988 176.600 -0.309 0.000 1.041 38 K CA -0.395 55.771 56.287 -0.201 0.000 0.905 38 K CB 1.174 33.567 32.500 -0.179 0.000 1.068 38 K HN 0.353 nan 8.250 nan 0.000 0.470 39 V N 0.013 119.700 119.914 -0.377 0.000 2.735 39 V HA 0.449 4.568 4.120 -0.000 0.000 0.310 39 V C -0.496 175.374 176.094 -0.374 0.000 1.061 39 V CA -1.089 60.934 62.300 -0.461 0.000 0.913 39 V CB 1.372 32.813 31.823 -0.637 0.000 1.005 39 V HN 0.725 nan 8.190 nan 0.000 0.428 40 H N 3.556 122.541 119.070 -0.141 0.000 2.548 40 H HA 0.643 5.199 4.556 -0.000 0.000 0.331 40 H C -0.736 174.548 175.328 -0.074 0.000 1.093 40 H CA -0.387 55.612 56.048 -0.083 0.000 1.367 40 H CB 1.544 31.290 29.762 -0.027 0.000 1.455 40 H HN 0.530 nan 8.280 nan 0.000 0.519 41 L N 3.506 124.757 121.223 0.048 0.000 2.289 41 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 41 L C -0.251 176.778 176.870 0.265 0.000 1.049 41 L CA -0.239 54.612 54.840 0.020 0.000 0.804 41 L CB 0.882 42.692 42.059 -0.415 0.000 1.195 41 L HN 0.543 nan 8.230 nan 0.000 0.428 42 K N 3.937 124.609 120.400 0.453 0.000 2.635 42 K HA 0.435 4.755 4.320 -0.000 0.000 0.266 42 K C -1.189 175.626 176.600 0.358 0.000 1.033 42 K CA -0.251 56.267 56.287 0.385 0.000 0.919 42 K CB 0.641 33.267 32.500 0.209 0.000 1.289 42 K HN 0.430 nan 8.250 nan 0.000 0.463 43 I N 2.681 123.352 120.570 0.167 0.000 2.710 43 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 43 I C 0.283 176.510 176.117 0.184 0.000 1.181 43 I CA 0.307 61.592 61.300 -0.025 0.000 1.430 43 I CB 0.510 38.270 38.000 -0.399 0.000 1.367 43 I HN 0.614 nan 8.210 nan 0.000 0.577 44 D N 8.908 129.560 120.400 0.420 0.000 2.359 44 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 44 D C -1.725 174.655 176.300 0.134 0.000 1.118 44 D CA -2.284 51.830 54.000 0.190 0.000 0.844 44 D CB 1.712 42.559 40.800 0.079 0.000 1.059 44 D HN 0.150 nan 8.370 nan 0.000 0.493 45 P HA -0.147 nan 4.420 nan 0.000 0.218 45 P C 1.001 178.320 177.300 0.031 0.000 1.152 45 P CA 1.139 64.254 63.100 0.025 0.000 0.857 45 P CB 0.354 32.061 31.700 0.012 0.000 0.787 46 S N -1.650 114.073 115.700 0.038 0.000 2.489 46 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 46 S C 0.831 175.455 174.600 0.039 0.000 0.995 46 S CA 0.386 58.603 58.200 0.029 0.000 0.934 46 S CB -0.213 62.998 63.200 0.018 0.000 0.771 46 S HN -0.062 nan 8.310 nan 0.000 0.522 47 V N 3.605 123.565 119.914 0.076 0.000 2.318 47 V HA 0.210 4.330 4.120 -0.000 0.000 0.271 47 V C -1.765 174.423 176.094 0.156 0.000 1.030 47 V CA -1.631 60.727 62.300 0.096 0.000 0.844 47 V CB 1.039 32.875 31.823 0.021 0.000 1.015 47 V HN 0.107 nan 8.190 nan 0.000 0.460 48 P HA -0.076 nan 4.420 nan 0.000 0.214 48 P C 0.450 177.784 177.300 0.057 0.000 1.163 48 P CA 1.137 64.264 63.100 0.046 0.000 0.883 48 P CB 0.194 31.911 31.700 0.027 0.000 0.788 49 N N -1.193 117.567 118.700 0.100 0.000 2.379 49 N HA 0.236 4.976 4.740 -0.000 0.000 0.260 49 N C 1.282 176.919 175.510 0.211 0.000 1.254 49 N CA 0.683 53.799 53.050 0.109 0.000 0.958 49 N CB -0.400 38.138 38.487 0.085 0.000 1.208 49 N HN 0.137 nan 8.380 nan 0.000 0.532 50 G N -0.122 108.769 108.800 0.151 0.000 2.187 50 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 50 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 50 G C 0.272 175.263 174.900 0.151 0.000 1.000 50 G CA 0.447 45.673 45.100 0.209 0.000 0.718 50 G HN 0.544 nan 8.290 nan 0.000 0.519 51 R N -0.952 119.484 120.500 -0.108 0.000 2.652 51 R HA 0.661 5.001 4.340 -0.000 0.000 0.271 51 R C 0.548 176.775 176.300 -0.121 0.000 1.129 51 R CA 0.347 56.188 56.100 -0.432 0.000 1.200 51 R CB 0.280 30.267 30.300 -0.522 0.000 1.146 51 R HN 0.484 nan 8.270 nan 0.000 0.581 52 F N -2.908 117.008 119.950 -0.057 0.000 2.664 52 F HA 0.331 4.858 4.527 -0.000 0.000 0.329 52 F C -0.022 175.842 175.800 0.105 0.000 1.090 52 F CA -1.466 56.592 58.000 0.095 0.000 0.978 52 F CB 0.392 39.498 39.000 0.176 0.000 1.378 52 F HN 0.284 nan 8.300 nan 0.000 0.495 53 H N 2.505 121.804 119.070 0.382 0.000 3.046 53 H HA 0.151 4.707 4.556 -0.000 0.000 0.303 53 H C -1.917 173.433 175.328 0.037 0.000 1.002 53 H CA -1.344 54.755 56.048 0.085 0.000 1.460 53 H CB 1.426 31.158 29.762 -0.050 0.000 1.493 53 H HN 0.328 nan 8.280 nan 0.000 0.559 54 P HA -0.190 nan 4.420 nan 0.000 0.218 54 P C 1.373 178.724 177.300 0.084 0.000 1.147 54 P CA 1.509 64.578 63.100 -0.052 0.000 0.827 54 P CB 0.092 31.679 31.700 -0.189 0.000 0.778 55 R N -1.940 118.617 120.500 0.095 0.000 2.152 55 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 55 R C 1.314 177.548 176.300 -0.110 0.000 1.117 55 R CA 1.019 57.036 56.100 -0.138 0.000 0.981 55 R CB -0.516 29.512 30.300 -0.453 0.000 0.870 55 R HN 0.250 nan 8.270 nan 0.000 0.451 56 F N 0.553 120.659 119.950 0.259 0.000 2.797 56 F HA 0.106 4.633 4.527 0.000 0.000 0.302 56 F C 0.379 176.266 175.800 0.145 0.000 1.130 56 F CA -0.838 57.234 58.000 0.119 0.000 1.387 56 F CB -0.473 38.508 39.000 -0.032 0.000 1.107 56 F HN -0.224 nan 8.300 nan 0.000 0.577 57 D N 0.116 120.790 120.400 0.457 0.000 2.487 57 D HA 0.357 4.997 4.640 -0.000 0.000 0.243 57 D C 1.333 177.755 176.300 0.204 0.000 1.154 57 D CA 1.581 55.814 54.000 0.389 0.000 0.876 57 D CB 0.663 41.614 40.800 0.252 0.000 1.161 57 D HN 0.400 nan 8.370 nan 0.000 0.478 58 G N 2.555 111.450 108.800 0.159 0.000 2.232 58 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 58 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 58 G C 0.482 175.426 174.900 0.074 0.000 0.996 58 G CA -0.309 44.846 45.100 0.092 0.000 0.626 58 G HN 0.505 nan 8.290 nan 0.000 0.509 59 Q N 0.667 120.502 119.800 0.060 0.000 2.492 59 Q HA 0.512 4.852 4.340 -0.000 0.000 0.238 59 Q C -0.309 175.693 176.000 0.004 0.000 1.045 59 Q CA 0.832 56.642 55.803 0.012 0.000 0.934 59 Q CB 0.826 29.533 28.738 -0.052 0.000 1.276 59 Q HN 0.268 nan 8.270 nan 0.000 0.521 60 T N 1.046 115.591 114.554 -0.015 0.000 2.930 60 T HA 0.545 4.895 4.350 -0.000 0.000 0.313 60 T C -0.153 174.478 174.700 -0.115 0.000 1.019 60 T CA -0.557 61.520 62.100 -0.038 0.000 1.004 60 T CB 1.211 70.099 68.868 0.033 0.000 0.987 60 T HN 0.650 nan 8.240 nan 0.000 0.456 61 G N 1.385 110.081 108.800 -0.173 0.000 2.887 61 G HA2 0.685 4.645 3.960 -0.000 0.000 0.277 61 G HA3 0.685 4.645 3.960 -0.000 0.000 0.277 61 G C -0.866 173.929 174.900 -0.176 0.000 1.346 61 G CA -0.632 44.364 45.100 -0.174 0.000 1.058 61 G HN 0.518 nan 8.290 nan 0.000 0.535 62 T N 0.465 114.931 114.554 -0.148 0.000 2.786 62 T HA 0.408 4.758 4.350 -0.000 0.000 0.283 62 T C 0.011 174.644 174.700 -0.113 0.000 0.992 62 T CA -0.222 61.803 62.100 -0.125 0.000 0.954 62 T CB 1.540 70.356 68.868 -0.087 0.000 0.934 62 T HN 0.319 nan 8.240 nan 0.000 0.440 63 V N 4.325 124.166 119.914 -0.122 0.000 2.599 63 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 63 V C 0.570 176.662 176.094 -0.003 0.000 1.034 63 V CA 0.435 62.694 62.300 -0.068 0.000 1.115 63 V CB 0.379 32.154 31.823 -0.079 0.000 0.934 63 V HN 0.811 nan 8.190 nan 0.000 0.485 64 E N 4.112 124.328 120.200 0.027 0.000 3.909 64 E HA 0.458 4.808 4.350 -0.000 0.000 0.236 64 E C 0.321 176.951 176.600 0.050 0.000 1.222 64 E CA 0.444 56.860 56.400 0.027 0.000 1.205 64 E CB 1.169 30.867 29.700 -0.003 0.000 1.249 64 E HN 1.015 nan 8.360 nan 0.000 0.411 65 G N 2.005 110.859 108.800 0.089 0.000 2.655 65 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.680 65 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.680 65 G C -0.653 174.304 174.900 0.096 0.000 1.302 65 G CA -0.406 44.741 45.100 0.079 0.000 0.872 65 G HN 0.299 nan 8.290 nan 0.000 0.540 66 K N -1.448 118.964 120.400 0.021 0.000 2.495 66 K HA 0.810 5.130 4.320 -0.000 0.000 0.268 66 K C -0.739 175.829 176.600 -0.053 0.000 1.008 66 K CA -1.066 55.189 56.287 -0.054 0.000 0.882 66 K CB 2.106 34.456 32.500 -0.250 0.000 1.443 66 K HN 0.717 nan 8.250 nan 0.000 0.447 67 Q N 0.557 120.318 119.800 -0.064 0.000 2.397 67 Q HA 0.400 4.739 4.340 -0.000 0.000 0.260 67 Q C -0.049 175.921 176.000 -0.050 0.000 1.002 67 Q CA 0.331 56.111 55.803 -0.037 0.000 0.716 67 Q CB 1.288 30.021 28.738 -0.008 0.000 1.258 67 Q HN 0.976 nan 8.270 nan 0.000 0.477 68 G N 3.332 112.100 108.800 -0.052 0.000 2.527 68 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.268 68 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.268 68 G C 0.145 174.991 174.900 -0.090 0.000 1.175 68 G CA 0.281 45.352 45.100 -0.049 0.000 0.962 68 G HN 0.690 nan 8.290 nan 0.000 0.560 69 D N 1.580 121.933 120.400 -0.078 0.000 2.333 69 D HA 0.403 5.043 4.640 -0.000 0.000 0.208 69 D C 1.629 177.825 176.300 -0.173 0.000 0.984 69 D CA 1.042 54.972 54.000 -0.116 0.000 0.873 69 D CB -0.117 40.656 40.800 -0.045 0.000 0.935 69 D HN 0.834 nan 8.370 nan 0.000 0.521 70 A N 0.140 122.903 122.820 -0.096 0.000 2.366 70 A HA 0.349 4.669 4.320 -0.000 0.000 0.249 70 A C -0.551 176.946 177.584 -0.146 0.000 1.084 70 A CA -0.116 51.903 52.037 -0.030 0.000 0.794 70 A CB 0.224 19.255 19.000 0.052 0.000 1.034 70 A HN -0.002 nan 8.150 nan 0.000 0.491 71 Y N -0.105 120.242 120.300 0.078 0.000 2.453 71 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 71 Y C 0.596 176.508 175.900 0.020 0.000 1.186 71 Y CA -0.191 57.941 58.100 0.052 0.000 1.200 71 Y CB 1.664 40.152 38.460 0.047 0.000 1.247 71 Y HN 0.501 nan 8.280 nan 0.000 0.482 72 K N 2.140 122.643 120.400 0.171 0.000 2.389 72 K HA 0.494 4.814 4.320 -0.000 0.000 0.261 72 K C -1.535 175.088 176.600 0.038 0.000 1.014 72 K CA -0.456 55.874 56.287 0.072 0.000 0.920 72 K CB 1.270 33.795 32.500 0.040 0.000 1.149 72 K HN 0.323 nan 8.250 nan 0.000 0.444 73 V N 2.988 122.888 119.914 -0.022 0.000 2.435 73 V HA 0.192 4.312 4.120 -0.000 0.000 0.290 73 V C -0.292 175.725 176.094 -0.130 0.000 1.030 73 V CA -0.919 61.324 62.300 -0.095 0.000 0.881 73 V CB 1.700 33.427 31.823 -0.161 0.000 0.983 73 V HN 0.625 nan 8.190 nan 0.000 0.445 74 D N 4.964 125.290 120.400 -0.123 0.000 2.232 74 D HA 0.606 5.246 4.640 -0.000 0.000 0.242 74 D C -0.082 176.123 176.300 -0.158 0.000 1.093 74 D CA 0.098 54.021 54.000 -0.129 0.000 0.845 74 D CB 2.013 42.760 40.800 -0.090 0.000 1.124 74 D HN 0.585 nan 8.370 nan 0.000 0.467 75 I N -2.214 118.239 120.570 -0.195 0.000 3.322 75 I HA 0.683 4.853 4.170 -0.000 0.000 0.313 75 I C -1.016 175.006 176.117 -0.158 0.000 1.129 75 I CA -1.162 60.021 61.300 -0.195 0.000 0.963 75 I CB 2.135 39.963 38.000 -0.285 0.000 1.273 75 I HN -0.070 nan 8.210 nan 0.000 0.473 76 V N 1.982 121.825 119.914 -0.119 0.000 2.380 76 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 76 V C -1.058 175.008 176.094 -0.047 0.000 1.015 76 V CA -0.209 62.045 62.300 -0.076 0.000 0.834 76 V CB 1.056 32.849 31.823 -0.050 0.000 1.009 76 V HN 0.720 nan 8.190 nan 0.000 0.428 77 D N 4.070 124.451 120.400 -0.032 0.000 2.365 77 D HA 0.495 5.135 4.640 -0.000 0.000 0.237 77 D C 1.060 177.380 176.300 0.033 0.000 1.190 77 D CA 1.682 55.709 54.000 0.045 0.000 0.867 77 D CB 1.200 42.067 40.800 0.112 0.000 1.050 77 D HN 0.775 nan 8.370 nan 0.000 0.491 78 G N 4.016 112.836 108.800 0.032 0.000 2.677 78 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.321 78 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.321 78 G C 0.946 175.850 174.900 0.007 0.000 1.181 78 G CA 0.467 45.579 45.100 0.020 0.000 0.965 78 G HN 0.854 nan 8.290 nan 0.000 0.548 79 G N 0.377 109.180 108.800 0.004 0.000 3.192 79 G HA2 0.470 4.430 3.960 -0.000 0.000 0.239 79 G HA3 0.470 4.430 3.960 -0.000 0.000 0.239 79 G C 0.509 175.404 174.900 -0.008 0.000 1.084 79 G CA 1.119 46.218 45.100 -0.003 0.000 0.784 79 G HN 0.702 nan 8.290 nan 0.000 0.540 80 K N 1.229 121.624 120.400 -0.007 0.000 2.156 80 K HA 0.345 4.665 4.320 -0.000 0.000 0.271 80 K C -0.640 175.940 176.600 -0.033 0.000 0.995 80 K CA -0.478 55.801 56.287 -0.014 0.000 0.890 80 K CB 1.176 33.673 32.500 -0.004 0.000 1.073 80 K HN 0.028 nan 8.250 nan 0.000 0.454 81 E N 3.232 123.408 120.200 -0.039 0.000 2.290 81 E HA 0.100 4.450 4.350 -0.000 0.000 0.277 81 E C -0.992 175.562 176.600 -0.076 0.000 1.035 81 E CA 0.163 56.527 56.400 -0.059 0.000 0.873 81 E CB 0.887 30.559 29.700 -0.047 0.000 1.029 81 E HN 0.339 nan 8.360 nan 0.000 0.419 82 K N 1.739 122.065 120.400 -0.123 0.000 2.482 82 K HA 0.438 4.758 4.320 -0.000 0.000 0.257 82 K C -1.130 175.364 176.600 -0.176 0.000 0.969 82 K CA -0.839 55.356 56.287 -0.153 0.000 0.842 82 K CB 2.338 34.699 32.500 -0.232 0.000 1.359 82 K HN 0.286 nan 8.250 nan 0.000 0.441 83 T N 1.850 116.318 114.554 -0.144 0.000 2.792 83 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 83 T C -0.377 174.246 174.700 -0.128 0.000 0.990 83 T CA -0.559 61.469 62.100 -0.121 0.000 0.960 83 T CB 0.487 69.317 68.868 -0.063 0.000 0.939 83 T HN 0.313 nan 8.240 nan 0.000 0.439 84 I N 3.952 124.435 120.570 -0.144 0.000 2.406 84 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 84 I C -0.439 175.674 176.117 -0.007 0.000 0.999 84 I CA -1.082 60.156 61.300 -0.104 0.000 1.124 84 I CB 1.641 39.496 38.000 -0.241 0.000 1.289 84 I HN 0.358 nan 8.210 nan 0.000 0.441 85 I N 7.212 127.820 120.570 0.063 0.000 2.301 85 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 85 I C -0.077 176.139 176.117 0.164 0.000 1.046 85 I CA -0.186 61.172 61.300 0.097 0.000 1.282 85 I CB 0.964 39.016 38.000 0.088 0.000 1.409 85 I HN 0.246 nan 8.210 nan 0.000 0.484 86 V N 6.592 126.622 119.914 0.194 0.000 3.048 86 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 86 V C -0.004 176.285 176.094 0.326 0.000 1.214 86 V CA -0.395 62.078 62.300 0.288 0.000 0.984 86 V CB 2.597 34.623 31.823 0.338 0.000 1.054 86 V HN 0.901 nan 8.190 nan 0.000 0.430 87 T N 3.128 117.899 114.554 0.360 0.000 2.874 87 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 87 T C 1.343 176.262 174.700 0.365 0.000 0.994 87 T CA 0.155 62.465 62.100 0.349 0.000 1.015 87 T CB 1.562 70.584 68.868 0.256 0.000 1.028 87 T HN 1.530 nan 8.240 nan 0.000 0.523 88 A N 1.070 124.130 122.820 0.400 0.000 1.978 88 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 88 A C 2.616 180.310 177.584 0.184 0.000 1.170 88 A CA 1.801 54.068 52.037 0.385 0.000 0.636 88 A CB -1.575 17.682 19.000 0.428 0.000 0.810 88 A HN 1.310 nan 8.150 nan 0.000 0.448 89 A N -1.230 121.605 122.820 0.025 0.000 2.084 89 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 89 A C 1.632 179.008 177.584 -0.347 0.000 1.161 89 A CA 1.596 53.506 52.037 -0.211 0.000 0.653 89 A CB -0.703 18.066 19.000 -0.385 0.000 0.802 89 A HN 0.711 nan 8.150 nan 0.000 0.457 90 H N -1.843 117.327 119.070 0.168 0.000 2.528 90 H HA 0.452 5.008 4.556 -0.000 0.000 0.282 90 H C -0.393 175.056 175.328 0.202 0.000 1.097 90 H CA -0.142 56.023 56.048 0.194 0.000 1.121 90 H CB 0.034 29.942 29.762 0.243 0.000 1.590 90 H HN 0.311 nan 8.280 nan 0.000 0.553 91 L N 1.350 122.679 121.223 0.177 0.000 2.341 91 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 91 L C -0.089 176.825 176.870 0.074 0.000 1.009 91 L CA -0.995 53.859 54.840 0.023 0.000 0.819 91 L CB 2.001 43.899 42.059 -0.269 0.000 1.323 91 L HN -0.096 nan 8.230 nan 0.000 0.425 92 R N 1.569 122.081 120.500 0.021 0.000 2.651 92 R HA 0.451 4.791 4.340 -0.000 0.000 0.278 92 R C -0.977 175.359 176.300 0.060 0.000 1.010 92 R CA -0.939 55.245 56.100 0.140 0.000 0.896 92 R CB 2.246 32.661 30.300 0.192 0.000 1.211 92 R HN 0.576 nan 8.270 nan 0.000 0.456 93 R N 1.581 122.190 120.500 0.182 0.000 2.442 93 R HA 0.030 4.370 4.340 -0.000 0.000 0.291 93 R C 0.372 176.664 176.300 -0.013 0.000 1.069 93 R CA 0.025 56.184 56.100 0.098 0.000 1.022 93 R CB 0.792 31.199 30.300 0.178 0.000 0.976 93 R HN 0.493 nan 8.270 nan 0.000 0.443 94 Q N 2.867 122.539 119.800 -0.213 0.000 2.352 94 Q HA 0.009 4.349 4.340 -0.000 0.000 0.260 94 Q C -0.631 175.368 176.000 -0.003 0.000 0.976 94 Q CA 0.049 55.708 55.803 -0.240 0.000 0.881 94 Q CB 0.695 29.175 28.738 -0.431 0.000 1.235 94 Q HN 0.554 nan 8.270 nan 0.000 0.419 95 E N 0.000 120.260 120.200 0.100 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.441 56.400 0.069 0.000 0.976 95 E CB 0.000 29.720 29.700 0.033 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440