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 1jj2_1_P 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 -0.970 114.728 115.700 -0.004 0.000 2.527 2 S HA 0.312 4.782 4.470 -0.000 0.000 0.222 2 S C 0.709 175.307 174.600 -0.004 0.000 0.985 2 S CA 0.819 59.017 58.200 -0.004 0.000 0.921 2 S CB -0.219 62.978 63.200 -0.005 0.000 0.772 2 S HN 0.726 nan 8.310 nan 0.000 0.529 3 S N 0.293 115.991 115.700 -0.004 0.000 2.638 3 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 3 S C -0.668 173.931 174.600 -0.002 0.000 1.157 3 S CA -0.874 57.324 58.200 -0.004 0.000 0.826 3 S CB 1.297 64.493 63.200 -0.007 0.000 1.139 3 S HN 0.115 nan 8.310 nan 0.000 0.474 4 N N -0.443 118.258 118.700 0.001 0.000 2.377 4 N HA 0.326 5.066 4.740 -0.000 0.000 0.259 4 N C 0.280 175.798 175.510 0.014 0.000 1.332 4 N CA 0.074 53.129 53.050 0.008 0.000 0.877 4 N CB 0.585 39.078 38.487 0.010 0.000 1.299 4 N HN 0.911 nan 8.380 nan 0.000 0.501 5 G N 0.397 109.197 108.800 0.000 0.000 2.634 5 G HA2 0.170 4.130 3.960 -0.000 0.000 0.255 5 G HA3 0.170 4.130 3.960 -0.000 0.000 0.255 5 G C -1.343 173.545 174.900 -0.021 0.000 1.205 5 G CA -0.818 44.278 45.100 -0.008 0.000 0.884 5 G HN 0.081 nan 8.290 nan 0.000 0.549 6 P HA -0.032 nan 4.420 nan 0.000 0.218 6 P C 1.526 178.669 177.300 -0.260 0.000 1.149 6 P CA 0.807 63.770 63.100 -0.227 0.000 0.817 6 P CB 0.137 31.655 31.700 -0.302 0.000 0.785 7 L N -1.003 120.125 121.223 -0.159 0.000 2.627 7 L HA 0.103 4.443 4.340 -0.000 0.000 0.232 7 L C 1.140 177.961 176.870 -0.082 0.000 1.150 7 L CA -0.123 54.639 54.840 -0.131 0.000 0.917 7 L CB -0.691 41.305 42.059 -0.106 0.000 1.104 7 L HN 0.053 nan 8.230 nan 0.000 0.445 8 E N 1.934 122.098 120.200 -0.061 0.000 2.417 8 E HA -0.007 4.343 4.350 -0.000 0.000 0.261 8 E C 0.934 177.514 176.600 -0.032 0.000 1.000 8 E CA 0.871 57.250 56.400 -0.035 0.000 0.919 8 E CB 0.808 30.497 29.700 -0.018 0.000 0.955 8 E HN 0.383 nan 8.360 nan 0.000 0.455 9 G N 3.937 112.721 108.800 -0.027 0.000 2.225 9 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 9 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 9 G C 0.646 175.530 174.900 -0.027 0.000 1.024 9 G CA 0.978 46.065 45.100 -0.022 0.000 0.784 9 G HN 0.697 nan 8.290 nan 0.000 0.507 10 T N -3.046 111.484 114.554 -0.040 0.000 3.092 10 T HA 0.320 4.670 4.350 -0.000 0.000 0.258 10 T C 1.792 176.469 174.700 -0.039 0.000 1.031 10 T CA 0.715 62.787 62.100 -0.047 0.000 0.925 10 T CB 0.322 69.143 68.868 -0.078 0.000 1.036 10 T HN 0.389 nan 8.240 nan 0.000 0.544 11 R N 1.378 121.860 120.500 -0.030 0.000 2.113 11 R HA -0.123 4.217 4.340 -0.000 0.000 0.244 11 R C 2.296 178.584 176.300 -0.020 0.000 1.142 11 R CA 2.322 58.407 56.100 -0.024 0.000 0.953 11 R CB -1.132 29.157 30.300 -0.019 0.000 0.860 11 R HN 0.541 nan 8.270 nan 0.000 0.438 12 G N 1.396 110.187 108.800 -0.015 0.000 2.424 12 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.214 12 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.214 12 G C 1.320 176.214 174.900 -0.009 0.000 1.202 12 G CA 0.919 46.013 45.100 -0.010 0.000 0.793 12 G HN 0.522 nan 8.290 nan 0.000 0.534 13 K N 0.250 120.644 120.400 -0.010 0.000 2.281 13 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 13 K C 1.513 178.102 176.600 -0.018 0.000 1.046 13 K CA 1.040 57.324 56.287 -0.006 0.000 0.938 13 K CB -0.272 32.228 32.500 -0.001 0.000 0.737 13 K HN 0.362 nan 8.250 nan 0.000 0.458 14 L N 0.681 121.884 121.223 -0.032 0.000 2.965 14 L HA 0.274 4.614 4.340 -0.000 0.000 0.254 14 L C 0.008 176.861 176.870 -0.028 0.000 1.220 14 L CA -0.445 54.369 54.840 -0.044 0.000 1.023 14 L CB 0.301 42.316 42.059 -0.072 0.000 1.355 14 L HN 0.131 nan 8.230 nan 0.000 0.545 15 K N 0.878 121.268 120.400 -0.016 0.000 2.324 15 K HA 0.351 4.671 4.320 -0.000 0.000 0.253 15 K C -0.655 175.944 176.600 -0.002 0.000 0.932 15 K CA -0.556 55.725 56.287 -0.010 0.000 0.799 15 K CB 1.916 34.410 32.500 -0.011 0.000 1.154 15 K HN 0.015 nan 8.250 nan 0.000 0.425 16 N N 2.077 120.778 118.700 0.001 0.000 2.515 16 N HA 0.116 4.856 4.740 -0.000 0.000 0.279 16 N C -1.006 174.506 175.510 0.003 0.000 1.164 16 N CA -0.576 52.477 53.050 0.005 0.000 0.982 16 N CB 0.890 39.381 38.487 0.007 0.000 1.170 16 N HN 0.270 nan 8.380 nan 0.000 0.474 17 K N 2.058 122.461 120.400 0.005 0.000 2.326 17 K HA 0.111 4.431 4.320 -0.000 0.000 0.275 17 K C -1.698 174.904 176.600 0.003 0.000 1.018 17 K CA -1.519 54.770 56.287 0.004 0.000 0.962 17 K CB 0.651 33.154 32.500 0.005 0.000 0.953 17 K HN 0.289 nan 8.250 nan 0.000 0.475 18 P HA -0.243 nan 4.420 nan 0.000 0.219 18 P C 0.362 177.664 177.300 0.003 0.000 1.151 18 P CA 1.549 64.650 63.100 0.002 0.000 0.850 18 P CB 0.231 31.931 31.700 0.001 0.000 0.784 19 R N -1.169 119.333 120.500 0.003 0.000 2.200 19 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 19 R C 0.978 177.281 176.300 0.005 0.000 1.033 19 R CA 0.807 56.910 56.100 0.004 0.000 1.000 19 R CB -0.168 30.134 30.300 0.004 0.000 0.906 19 R HN 0.275 nan 8.270 nan 0.000 0.462 20 D N 0.509 120.912 120.400 0.006 0.000 2.328 20 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 20 D C 0.444 176.749 176.300 0.008 0.000 1.072 20 D CA 0.069 54.073 54.000 0.008 0.000 0.850 20 D CB 0.246 41.052 40.800 0.010 0.000 0.922 20 D HN 0.041 nan 8.370 nan 0.000 0.516 21 R N 1.283 121.786 120.500 0.006 0.000 2.694 21 R HA 0.307 4.647 4.340 -0.000 0.000 0.268 21 R C 0.460 176.763 176.300 0.005 0.000 1.061 21 R CA 0.861 56.964 56.100 0.005 0.000 1.133 21 R CB 0.375 30.677 30.300 0.003 0.000 1.020 21 R HN 0.193 nan 8.270 nan 0.000 0.475 22 G N 1.326 110.128 108.800 0.005 0.000 2.663 22 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 22 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 22 G C -0.731 174.172 174.900 0.005 0.000 1.246 22 G CA -0.412 44.691 45.100 0.004 0.000 0.795 22 G HN 0.659 nan 8.290 nan 0.000 0.627 23 T N 1.976 116.532 114.554 0.005 0.000 2.830 23 T HA 0.336 4.686 4.350 -0.000 0.000 0.282 23 T C 1.204 175.906 174.700 0.003 0.000 1.024 23 T CA 1.087 63.190 62.100 0.004 0.000 1.144 23 T CB 0.237 69.108 68.868 0.004 0.000 1.035 23 T HN 0.966 nan 8.240 nan 0.000 0.507 24 S N 4.366 120.067 115.700 0.002 0.000 2.617 24 S HA 0.353 4.823 4.470 -0.000 0.000 0.269 24 S C -1.985 172.614 174.600 -0.001 0.000 1.292 24 S CA -1.171 57.029 58.200 -0.000 0.000 1.010 24 S CB 0.376 63.572 63.200 -0.006 0.000 0.944 24 S HN 0.508 nan 8.310 nan 0.000 0.536 25 P HA 0.224 nan 4.420 nan 0.000 0.271 25 P C -2.011 175.288 177.300 -0.001 0.000 1.216 25 P CA -1.093 62.007 63.100 0.001 0.000 0.771 25 P CB 0.025 31.727 31.700 0.004 0.000 0.864 26 P HA -0.149 nan 4.420 nan 0.000 0.223 26 P C 1.523 178.823 177.300 0.001 0.000 1.151 26 P CA 0.761 63.861 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 1.421 121.220 119.800 -0.000 0.000 2.062 27 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 27 Q C 2.225 178.225 176.000 -0.001 0.000 0.996 27 Q CA 2.140 57.941 55.803 -0.003 0.000 0.859 27 Q CB -0.534 28.201 28.738 -0.004 0.000 0.920 27 Q HN 0.272 nan 8.270 nan 0.000 0.415 28 R N -0.874 119.631 120.500 0.009 0.000 2.307 28 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 28 R C 1.579 177.906 176.300 0.044 0.000 1.000 28 R CA 0.899 57.016 56.100 0.029 0.000 1.023 28 R CB -0.162 30.163 30.300 0.042 0.000 0.908 28 R HN 0.213 nan 8.270 nan 0.000 0.473 29 A N 0.992 123.826 122.820 0.023 0.000 2.178 29 A HA 0.158 4.478 4.320 -0.000 0.000 0.211 29 A C 1.642 179.262 177.584 0.059 0.000 1.157 29 A CA 0.257 52.313 52.037 0.031 0.000 0.780 29 A CB 0.421 19.423 19.000 0.003 0.000 0.828 29 A HN 0.167 nan 8.150 nan 0.000 0.476 30 V N -0.162 119.775 119.914 0.038 0.000 3.528 30 V HA 0.073 4.193 4.120 -0.000 0.000 0.294 30 V C 0.582 176.679 176.094 0.005 0.000 1.404 30 V CA 0.089 62.408 62.300 0.031 0.000 1.065 30 V CB -0.190 31.639 31.823 0.009 0.000 0.904 30 V HN 0.525 nan 8.190 nan 0.000 0.435 31 E N 2.135 122.316 120.200 -0.031 0.000 2.467 31 E HA -0.036 4.314 4.350 -0.000 0.000 0.264 31 E C -0.024 176.414 176.600 -0.270 0.000 1.020 31 E CA 0.687 56.963 56.400 -0.206 0.000 0.945 31 E CB 0.343 29.871 29.700 -0.287 0.000 0.942 31 E HN 0.346 nan 8.360 nan 0.000 0.449 32 E N 3.020 122.980 120.200 -0.400 0.000 2.187 32 E HA 0.314 4.664 4.350 -0.000 0.000 0.268 32 E C -0.850 175.440 176.600 -0.517 0.000 0.896 32 E CA -0.544 55.732 56.400 -0.206 0.000 0.766 32 E CB 0.942 30.614 29.700 -0.047 0.000 1.142 32 E HN 0.355 nan 8.360 nan 0.000 0.408 33 F N 0.807 120.769 119.950 0.019 0.000 2.538 33 F HA 0.326 4.853 4.527 -0.000 0.000 0.325 33 F C 0.684 176.500 175.800 0.027 0.000 1.066 33 F CA -0.890 57.031 58.000 -0.133 0.000 0.946 33 F CB 1.504 40.215 39.000 -0.482 0.000 1.199 33 F HN 0.118 nan 8.300 nan 0.000 0.473 34 D N 0.614 121.121 120.400 0.178 0.000 2.217 34 D HA 0.172 4.812 4.640 -0.000 0.000 0.248 34 D C -0.958 175.406 176.300 0.107 0.000 1.008 34 D CA -0.433 53.645 54.000 0.130 0.000 0.914 34 D CB 1.259 42.102 40.800 0.073 0.000 1.182 34 D HN 0.381 nan 8.370 nan 0.000 0.451 35 D N 0.040 120.496 120.400 0.094 0.000 2.493 35 D HA 0.313 4.953 4.640 -0.000 0.000 0.240 35 D C 1.500 177.817 176.300 0.029 0.000 1.142 35 D CA 0.797 54.834 54.000 0.062 0.000 0.872 35 D CB 0.814 41.645 40.800 0.052 0.000 1.173 35 D HN 0.681 nan 8.370 nan 0.000 0.467 36 G N 2.335 111.138 108.800 0.006 0.000 2.259 36 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.217 36 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.217 36 G C 0.273 175.157 174.900 -0.026 0.000 1.001 36 G CA -0.351 44.742 45.100 -0.011 0.000 0.627 36 G HN 0.522 nan 8.290 nan 0.000 0.501 37 E N 1.326 121.515 120.200 -0.018 0.000 2.398 37 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 37 E C -0.020 176.515 176.600 -0.107 0.000 1.046 37 E CA 0.003 56.383 56.400 -0.033 0.000 0.908 37 E CB 0.525 30.244 29.700 0.032 0.000 0.963 37 E HN 0.053 nan 8.360 nan 0.000 0.431 38 K N 2.064 122.387 120.400 -0.128 0.000 2.227 38 K HA 0.261 4.581 4.320 -0.000 0.000 0.280 38 K C -0.434 175.981 176.600 -0.308 0.000 1.041 38 K CA -0.400 55.768 56.287 -0.199 0.000 0.905 38 K CB 1.184 33.578 32.500 -0.176 0.000 1.068 38 K HN 0.358 nan 8.250 nan 0.000 0.470 39 V N 0.022 119.710 119.914 -0.376 0.000 2.656 39 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 39 V C -0.514 175.356 176.094 -0.373 0.000 1.051 39 V CA -1.078 60.944 62.300 -0.463 0.000 0.893 39 V CB 1.371 32.812 31.823 -0.637 0.000 0.999 39 V HN 0.730 nan 8.190 nan 0.000 0.426 40 H N 3.645 122.632 119.070 -0.138 0.000 2.548 40 H HA 0.642 5.198 4.556 -0.000 0.000 0.331 40 H C -0.723 174.563 175.328 -0.070 0.000 1.093 40 H CA -0.381 55.618 56.048 -0.080 0.000 1.367 40 H CB 1.538 31.285 29.762 -0.025 0.000 1.455 40 H HN 0.535 nan 8.280 nan 0.000 0.519 41 L N 3.512 124.767 121.223 0.054 0.000 2.289 41 L HA 0.356 4.696 4.340 -0.000 0.000 0.285 41 L C -0.247 176.787 176.870 0.273 0.000 1.049 41 L CA -0.238 54.621 54.840 0.032 0.000 0.804 41 L CB 0.882 42.702 42.059 -0.399 0.000 1.195 41 L HN 0.545 nan 8.230 nan 0.000 0.428 42 K N 3.876 124.551 120.400 0.459 0.000 2.635 42 K HA 0.435 4.755 4.320 -0.000 0.000 0.266 42 K C -1.224 175.585 176.600 0.349 0.000 1.033 42 K CA -0.252 56.264 56.287 0.382 0.000 0.919 42 K CB 0.658 33.283 32.500 0.209 0.000 1.289 42 K HN 0.430 nan 8.250 nan 0.000 0.463 43 I N 2.699 123.361 120.570 0.153 0.000 2.710 43 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 43 I C 0.270 176.494 176.117 0.179 0.000 1.181 43 I CA 0.254 61.537 61.300 -0.028 0.000 1.430 43 I CB 0.534 38.297 38.000 -0.395 0.000 1.367 43 I HN 0.609 nan 8.210 nan 0.000 0.577 44 D N 8.897 129.542 120.400 0.409 0.000 2.359 44 D HA 0.213 4.853 4.640 -0.000 0.000 0.230 44 D C -1.730 174.648 176.300 0.130 0.000 1.118 44 D CA -2.283 51.827 54.000 0.184 0.000 0.844 44 D CB 1.717 42.562 40.800 0.075 0.000 1.059 44 D HN 0.151 nan 8.370 nan 0.000 0.493 45 P HA -0.146 nan 4.420 nan 0.000 0.218 45 P C 1.002 178.321 177.300 0.030 0.000 1.152 45 P CA 1.132 64.246 63.100 0.024 0.000 0.857 45 P CB 0.349 32.056 31.700 0.011 0.000 0.787 46 S N -1.638 114.084 115.700 0.037 0.000 2.489 46 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 46 S C 0.835 175.457 174.600 0.037 0.000 0.995 46 S CA 0.394 58.611 58.200 0.027 0.000 0.934 46 S CB -0.225 62.985 63.200 0.017 0.000 0.771 46 S HN -0.060 nan 8.310 nan 0.000 0.522 47 V N 3.575 123.533 119.914 0.073 0.000 2.318 47 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 47 V C -1.764 174.421 176.094 0.152 0.000 1.030 47 V CA -1.638 60.718 62.300 0.092 0.000 0.844 47 V CB 1.071 32.904 31.823 0.017 0.000 1.015 47 V HN 0.104 nan 8.190 nan 0.000 0.460 48 P HA -0.073 nan 4.420 nan 0.000 0.214 48 P C 0.448 177.782 177.300 0.057 0.000 1.163 48 P CA 1.110 64.237 63.100 0.046 0.000 0.883 48 P CB 0.182 31.898 31.700 0.027 0.000 0.788 49 N N -1.090 117.669 118.700 0.098 0.000 2.379 49 N HA 0.222 4.962 4.740 -0.000 0.000 0.260 49 N C 1.302 176.938 175.510 0.210 0.000 1.254 49 N CA 0.761 53.876 53.050 0.108 0.000 0.958 49 N CB -0.426 38.111 38.487 0.084 0.000 1.208 49 N HN 0.155 nan 8.380 nan 0.000 0.532 50 G N -0.152 108.738 108.800 0.150 0.000 2.187 50 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 50 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 50 G C 0.295 175.286 174.900 0.151 0.000 1.000 50 G CA 0.441 45.666 45.100 0.208 0.000 0.718 50 G HN 0.551 nan 8.290 nan 0.000 0.519 51 R N -0.944 119.492 120.500 -0.107 0.000 2.652 51 R HA 0.661 5.001 4.340 -0.000 0.000 0.271 51 R C 0.535 176.759 176.300 -0.127 0.000 1.129 51 R CA 0.387 56.223 56.100 -0.440 0.000 1.200 51 R CB 0.258 30.241 30.300 -0.527 0.000 1.146 51 R HN 0.502 nan 8.270 nan 0.000 0.581 52 F N -2.969 116.945 119.950 -0.061 0.000 2.650 52 F HA 0.323 4.850 4.527 -0.000 0.000 0.320 52 F C -0.069 175.791 175.800 0.099 0.000 1.091 52 F CA -1.467 56.588 58.000 0.091 0.000 0.962 52 F CB 0.407 39.510 39.000 0.172 0.000 1.363 52 F HN 0.286 nan 8.300 nan 0.000 0.482 53 H N 2.589 121.885 119.070 0.376 0.000 3.046 53 H HA 0.144 4.700 4.556 -0.000 0.000 0.303 53 H C -1.914 173.436 175.328 0.038 0.000 1.002 53 H CA -1.278 54.818 56.048 0.081 0.000 1.460 53 H CB 1.398 31.123 29.762 -0.062 0.000 1.493 53 H HN 0.335 nan 8.280 nan 0.000 0.559 54 P HA -0.187 nan 4.420 nan 0.000 0.219 54 P C 1.375 178.724 177.300 0.082 0.000 1.145 54 P CA 1.481 64.549 63.100 -0.054 0.000 0.813 54 P CB 0.084 31.667 31.700 -0.194 0.000 0.771 55 R N -1.947 118.612 120.500 0.099 0.000 2.152 55 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 55 R C 1.278 177.512 176.300 -0.111 0.000 1.117 55 R CA 1.004 57.025 56.100 -0.132 0.000 0.981 55 R CB -0.492 29.541 30.300 -0.446 0.000 0.870 55 R HN 0.249 nan 8.270 nan 0.000 0.451 56 F N 0.494 120.599 119.950 0.257 0.000 2.797 56 F HA 0.112 4.639 4.527 0.000 0.000 0.302 56 F C 0.377 176.260 175.800 0.139 0.000 1.130 56 F CA -0.871 57.197 58.000 0.113 0.000 1.387 56 F CB -0.458 38.516 39.000 -0.043 0.000 1.107 56 F HN -0.225 nan 8.300 nan 0.000 0.577 57 D N 0.129 120.801 120.400 0.453 0.000 2.487 57 D HA 0.356 4.995 4.640 -0.000 0.000 0.243 57 D C 1.332 177.754 176.300 0.204 0.000 1.154 57 D CA 1.594 55.827 54.000 0.388 0.000 0.876 57 D CB 0.650 41.600 40.800 0.251 0.000 1.161 57 D HN 0.405 nan 8.370 nan 0.000 0.478 58 G N 2.555 111.451 108.800 0.160 0.000 2.232 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 58 G C 0.484 175.428 174.900 0.074 0.000 0.996 58 G CA -0.304 44.851 45.100 0.092 0.000 0.626 58 G HN 0.505 nan 8.290 nan 0.000 0.509 59 Q N 0.628 120.464 119.800 0.060 0.000 2.492 59 Q HA 0.522 4.862 4.340 -0.000 0.000 0.238 59 Q C -0.311 175.693 176.000 0.006 0.000 1.045 59 Q CA 0.810 56.621 55.803 0.012 0.000 0.934 59 Q CB 0.838 29.544 28.738 -0.053 0.000 1.276 59 Q HN 0.264 nan 8.270 nan 0.000 0.521 60 T N 0.973 115.519 114.554 -0.013 0.000 2.930 60 T HA 0.546 4.896 4.350 -0.000 0.000 0.313 60 T C -0.178 174.455 174.700 -0.112 0.000 1.019 60 T CA -0.563 61.517 62.100 -0.034 0.000 1.004 60 T CB 1.217 70.109 68.868 0.041 0.000 0.987 60 T HN 0.650 nan 8.240 nan 0.000 0.456 61 G N 1.362 110.059 108.800 -0.171 0.000 2.887 61 G HA2 0.681 4.641 3.960 -0.000 0.000 0.277 61 G HA3 0.681 4.641 3.960 -0.000 0.000 0.277 61 G C -0.860 173.935 174.900 -0.175 0.000 1.346 61 G CA -0.637 44.359 45.100 -0.173 0.000 1.058 61 G HN 0.516 nan 8.290 nan 0.000 0.535 62 T N 0.526 114.992 114.554 -0.146 0.000 2.786 62 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 62 T C 0.060 174.693 174.700 -0.111 0.000 0.992 62 T CA -0.220 61.806 62.100 -0.123 0.000 0.954 62 T CB 1.505 70.322 68.868 -0.085 0.000 0.934 62 T HN 0.318 nan 8.240 nan 0.000 0.440 63 V N 4.396 124.237 119.914 -0.122 0.000 2.599 63 V HA 0.113 4.233 4.120 -0.000 0.000 0.300 63 V C 0.524 176.616 176.094 -0.002 0.000 1.034 63 V CA 0.447 62.706 62.300 -0.068 0.000 1.115 63 V CB 0.352 32.127 31.823 -0.079 0.000 0.934 63 V HN 0.804 nan 8.190 nan 0.000 0.485 64 E N 4.174 124.391 120.200 0.028 0.000 3.352 64 E HA 0.460 4.810 4.350 -0.000 0.000 0.254 64 E C 0.303 176.934 176.600 0.051 0.000 1.229 64 E CA 0.424 56.841 56.400 0.028 0.000 0.949 64 E CB 1.229 30.928 29.700 -0.002 0.000 1.373 64 E HN 1.020 nan 8.360 nan 0.000 0.392 65 G N 2.270 111.123 108.800 0.088 0.000 2.757 65 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.638 65 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.638 65 G C -0.540 174.416 174.900 0.094 0.000 1.344 65 G CA -0.300 44.846 45.100 0.077 0.000 0.855 65 G HN 0.361 nan 8.290 nan 0.000 0.537 66 K N -1.433 118.979 120.400 0.019 0.000 2.495 66 K HA 0.814 5.134 4.320 -0.000 0.000 0.268 66 K C -0.715 175.853 176.600 -0.053 0.000 1.008 66 K CA -1.066 55.188 56.287 -0.056 0.000 0.882 66 K CB 2.056 34.403 32.500 -0.256 0.000 1.443 66 K HN 0.734 nan 8.250 nan 0.000 0.447 67 Q N 0.494 120.255 119.800 -0.065 0.000 2.337 67 Q HA 0.399 4.739 4.340 -0.000 0.000 0.260 67 Q C -0.087 175.883 176.000 -0.050 0.000 0.982 67 Q CA 0.306 56.086 55.803 -0.038 0.000 0.734 67 Q CB 1.326 30.058 28.738 -0.008 0.000 1.272 67 Q HN 0.981 nan 8.270 nan 0.000 0.461 68 G N 3.340 112.110 108.800 -0.051 0.000 2.527 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 68 G C 0.124 174.971 174.900 -0.089 0.000 1.175 68 G CA 0.273 45.344 45.100 -0.048 0.000 0.962 68 G HN 0.695 nan 8.290 nan 0.000 0.560 69 D N 1.549 121.903 120.400 -0.076 0.000 2.333 69 D HA 0.400 5.040 4.640 -0.000 0.000 0.208 69 D C 1.628 177.825 176.300 -0.172 0.000 0.984 69 D CA 1.048 54.980 54.000 -0.114 0.000 0.873 69 D CB -0.132 40.642 40.800 -0.044 0.000 0.935 69 D HN 0.839 nan 8.370 nan 0.000 0.521 70 A N 0.139 122.902 122.820 -0.094 0.000 2.366 70 A HA 0.346 4.666 4.320 -0.000 0.000 0.249 70 A C -0.542 176.955 177.584 -0.145 0.000 1.084 70 A CA -0.116 51.903 52.037 -0.029 0.000 0.794 70 A CB 0.223 19.255 19.000 0.052 0.000 1.034 70 A HN -0.001 nan 8.150 nan 0.000 0.491 71 Y N -0.083 120.263 120.300 0.078 0.000 2.453 71 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 71 Y C 0.593 176.506 175.900 0.021 0.000 1.186 71 Y CA -0.184 57.948 58.100 0.052 0.000 1.200 71 Y CB 1.665 40.153 38.460 0.047 0.000 1.247 71 Y HN 0.501 nan 8.280 nan 0.000 0.482 72 K N 2.120 122.623 120.400 0.172 0.000 2.389 72 K HA 0.502 4.822 4.320 -0.000 0.000 0.261 72 K C -1.545 175.079 176.600 0.040 0.000 1.014 72 K CA -0.474 55.856 56.287 0.073 0.000 0.920 72 K CB 1.333 33.858 32.500 0.041 0.000 1.149 72 K HN 0.321 nan 8.250 nan 0.000 0.444 73 V N 3.026 122.927 119.914 -0.021 0.000 2.435 73 V HA 0.192 4.312 4.120 -0.000 0.000 0.290 73 V C -0.308 175.709 176.094 -0.129 0.000 1.030 73 V CA -0.929 61.314 62.300 -0.094 0.000 0.881 73 V CB 1.706 33.434 31.823 -0.159 0.000 0.983 73 V HN 0.631 nan 8.190 nan 0.000 0.445 74 D N 4.994 125.321 120.400 -0.122 0.000 2.232 74 D HA 0.612 5.252 4.640 -0.000 0.000 0.242 74 D C -0.089 176.116 176.300 -0.158 0.000 1.093 74 D CA 0.105 54.027 54.000 -0.129 0.000 0.845 74 D CB 2.047 42.794 40.800 -0.090 0.000 1.124 74 D HN 0.586 nan 8.370 nan 0.000 0.467 75 I N -2.262 118.191 120.570 -0.195 0.000 3.239 75 I HA 0.673 4.843 4.170 -0.000 0.000 0.314 75 I C -1.034 174.986 176.117 -0.161 0.000 1.126 75 I CA -1.166 60.016 61.300 -0.197 0.000 0.973 75 I CB 2.146 39.973 38.000 -0.288 0.000 1.252 75 I HN -0.069 nan 8.210 nan 0.000 0.463 76 V N 2.033 121.874 119.914 -0.122 0.000 2.380 76 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 76 V C -1.023 175.040 176.094 -0.051 0.000 1.015 76 V CA -0.210 62.042 62.300 -0.079 0.000 0.834 76 V CB 1.046 32.838 31.823 -0.052 0.000 1.009 76 V HN 0.720 nan 8.190 nan 0.000 0.428 77 D N 4.071 124.448 120.400 -0.038 0.000 2.339 77 D HA 0.488 5.127 4.640 -0.000 0.000 0.241 77 D C 1.071 177.389 176.300 0.031 0.000 1.183 77 D CA 1.663 55.687 54.000 0.040 0.000 0.859 77 D CB 1.267 42.131 40.800 0.106 0.000 1.067 77 D HN 0.764 nan 8.370 nan 0.000 0.484 78 G N 4.059 112.878 108.800 0.032 0.000 2.686 78 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.329 78 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.329 78 G C 0.952 175.855 174.900 0.006 0.000 1.187 78 G CA 0.513 45.624 45.100 0.020 0.000 0.965 78 G HN 0.849 nan 8.290 nan 0.000 0.549 79 G N 0.355 109.157 108.800 0.004 0.000 3.192 79 G HA2 0.463 4.423 3.960 -0.000 0.000 0.239 79 G HA3 0.463 4.423 3.960 -0.000 0.000 0.239 79 G C 0.537 175.431 174.900 -0.009 0.000 1.084 79 G CA 1.117 46.215 45.100 -0.004 0.000 0.784 79 G HN 0.703 nan 8.290 nan 0.000 0.540 80 K N 1.212 121.608 120.400 -0.008 0.000 2.156 80 K HA 0.339 4.659 4.320 -0.000 0.000 0.271 80 K C -0.668 175.911 176.600 -0.035 0.000 0.995 80 K CA -0.475 55.803 56.287 -0.015 0.000 0.890 80 K CB 1.157 33.654 32.500 -0.005 0.000 1.073 80 K HN 0.029 nan 8.250 nan 0.000 0.454 81 E N 3.236 123.411 120.200 -0.041 0.000 2.259 81 E HA 0.103 4.453 4.350 -0.000 0.000 0.281 81 E C -1.028 175.525 176.600 -0.078 0.000 1.037 81 E CA 0.104 56.468 56.400 -0.061 0.000 0.854 81 E CB 0.864 30.535 29.700 -0.048 0.000 1.051 81 E HN 0.339 nan 8.360 nan 0.000 0.409 82 K N 1.819 122.143 120.400 -0.126 0.000 2.482 82 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 82 K C -1.134 175.358 176.600 -0.180 0.000 0.969 82 K CA -0.848 55.345 56.287 -0.157 0.000 0.842 82 K CB 2.333 34.691 32.500 -0.238 0.000 1.359 82 K HN 0.284 nan 8.250 nan 0.000 0.441 83 T N 1.879 116.345 114.554 -0.146 0.000 2.792 83 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 83 T C -0.360 174.263 174.700 -0.127 0.000 0.990 83 T CA -0.560 61.467 62.100 -0.121 0.000 0.960 83 T CB 0.468 69.298 68.868 -0.063 0.000 0.939 83 T HN 0.313 nan 8.240 nan 0.000 0.439 84 I N 3.945 124.429 120.570 -0.144 0.000 2.406 84 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 84 I C -0.417 175.697 176.117 -0.005 0.000 0.999 84 I CA -1.090 60.149 61.300 -0.101 0.000 1.124 84 I CB 1.637 39.496 38.000 -0.235 0.000 1.289 84 I HN 0.354 nan 8.210 nan 0.000 0.441 85 I N 7.137 127.746 120.570 0.066 0.000 2.312 85 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 85 I C -0.085 176.132 176.117 0.167 0.000 1.031 85 I CA -0.198 61.162 61.300 0.099 0.000 1.293 85 I CB 1.001 39.055 38.000 0.090 0.000 1.403 85 I HN 0.250 nan 8.210 nan 0.000 0.484 86 V N 6.573 126.605 119.914 0.196 0.000 2.969 86 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 86 V C -0.011 176.279 176.094 0.326 0.000 1.192 86 V CA -0.395 62.079 62.300 0.290 0.000 0.962 86 V CB 2.583 34.611 31.823 0.342 0.000 1.045 86 V HN 0.908 nan 8.190 nan 0.000 0.428 87 T N 3.194 117.963 114.554 0.359 0.000 2.874 87 T HA 0.643 4.992 4.350 -0.000 0.000 0.281 87 T C 1.354 176.270 174.700 0.360 0.000 0.994 87 T CA 0.162 62.470 62.100 0.346 0.000 1.015 87 T CB 1.569 70.589 68.868 0.252 0.000 1.028 87 T HN 1.544 nan 8.240 nan 0.000 0.523 88 A N 1.045 124.101 122.820 0.393 0.000 1.978 88 A HA 0.133 4.453 4.320 -0.000 0.000 0.220 88 A C 2.611 180.302 177.584 0.179 0.000 1.170 88 A CA 1.792 54.055 52.037 0.377 0.000 0.636 88 A CB -1.573 17.679 19.000 0.421 0.000 0.810 88 A HN 1.313 nan 8.150 nan 0.000 0.448 89 A N -1.286 121.545 122.820 0.019 0.000 2.084 89 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 89 A C 1.612 178.981 177.584 -0.358 0.000 1.161 89 A CA 1.574 53.481 52.037 -0.217 0.000 0.653 89 A CB -0.688 18.079 19.000 -0.388 0.000 0.802 89 A HN 0.710 nan 8.150 nan 0.000 0.457 90 H N -1.858 117.311 119.070 0.164 0.000 2.674 90 H HA 0.448 5.004 4.556 -0.000 0.000 0.274 90 H C -0.384 175.063 175.328 0.199 0.000 1.121 90 H CA -0.153 56.008 56.048 0.189 0.000 1.132 90 H CB 0.054 29.957 29.762 0.234 0.000 1.606 90 H HN 0.310 nan 8.280 nan 0.000 0.558 91 L N 1.342 122.670 121.223 0.175 0.000 2.341 91 L HA 0.574 4.914 4.340 -0.000 0.000 0.267 91 L C -0.098 176.814 176.870 0.070 0.000 1.009 91 L CA -1.004 53.848 54.840 0.020 0.000 0.819 91 L CB 1.975 43.867 42.059 -0.277 0.000 1.323 91 L HN -0.100 nan 8.230 nan 0.000 0.425 92 R N 1.583 122.091 120.500 0.015 0.000 2.604 92 R HA 0.434 4.774 4.340 -0.000 0.000 0.281 92 R C -0.987 175.345 176.300 0.054 0.000 1.020 92 R CA -0.924 55.258 56.100 0.136 0.000 0.899 92 R CB 2.231 32.647 30.300 0.193 0.000 1.205 92 R HN 0.583 nan 8.270 nan 0.000 0.450 93 R N 1.598 122.207 120.500 0.182 0.000 2.489 93 R HA 0.014 4.354 4.340 -0.000 0.000 0.287 93 R C 0.434 176.721 176.300 -0.021 0.000 1.053 93 R CA 0.102 56.259 56.100 0.095 0.000 1.036 93 R CB 0.743 31.150 30.300 0.178 0.000 0.966 93 R HN 0.501 nan 8.270 nan 0.000 0.432 94 Q N 2.705 122.374 119.800 -0.218 0.000 2.373 94 Q HA 0.004 4.343 4.340 -0.000 0.000 0.255 94 Q C -0.581 175.420 176.000 0.001 0.000 0.980 94 Q CA -0.024 55.636 55.803 -0.240 0.000 0.882 94 Q CB 0.702 29.193 28.738 -0.412 0.000 1.249 94 Q HN 0.537 nan 8.270 nan 0.000 0.438 95 E N 0.000 120.262 120.200 0.103 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.443 56.400 0.071 0.000 0.976 95 E CB 0.000 29.720 29.700 0.034 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440