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 1nji_1_R 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 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.124 114.573 115.700 -0.004 0.000 2.528 2 S HA 0.359 4.829 4.470 -0.000 0.000 0.219 2 S C 0.655 175.252 174.600 -0.004 0.000 0.985 2 S CA 0.708 58.906 58.200 -0.004 0.000 0.914 2 S CB -0.218 62.978 63.200 -0.005 0.000 0.776 2 S HN 0.738 nan 8.310 nan 0.000 0.526 3 S N 0.346 116.043 115.700 -0.005 0.000 2.625 3 S HA 0.613 5.083 4.470 -0.000 0.000 0.271 3 S C -0.809 173.790 174.600 -0.003 0.000 1.161 3 S CA -0.882 57.315 58.200 -0.005 0.000 0.820 3 S CB 1.269 64.464 63.200 -0.008 0.000 1.137 3 S HN 0.093 nan 8.310 nan 0.000 0.470 4 N N -0.235 118.465 118.700 -0.000 0.000 2.433 4 N HA 0.341 5.081 4.740 -0.000 0.000 0.270 4 N C 0.211 175.727 175.510 0.010 0.000 1.354 4 N CA 0.047 53.100 53.050 0.006 0.000 0.889 4 N CB 0.565 39.056 38.487 0.008 0.000 1.285 4 N HN 0.921 nan 8.380 nan 0.000 0.503 5 G N 0.336 109.134 108.800 -0.003 0.000 2.599 5 G HA2 0.206 4.166 3.960 -0.000 0.000 0.264 5 G HA3 0.206 4.166 3.960 -0.000 0.000 0.264 5 G C -1.330 173.553 174.900 -0.029 0.000 1.200 5 G CA -0.919 44.174 45.100 -0.013 0.000 0.896 5 G HN 0.075 nan 8.290 nan 0.000 0.536 6 P HA -0.080 nan 4.420 nan 0.000 0.216 6 P C 1.541 178.699 177.300 -0.236 0.000 1.153 6 P CA 0.906 63.869 63.100 -0.229 0.000 0.858 6 P CB 0.111 31.627 31.700 -0.307 0.000 0.789 7 L N -0.961 120.170 121.223 -0.154 0.000 2.645 7 L HA 0.082 4.422 4.340 -0.000 0.000 0.234 7 L C 1.111 177.934 176.870 -0.077 0.000 1.165 7 L CA -0.099 54.667 54.840 -0.124 0.000 0.944 7 L CB -0.819 41.179 42.059 -0.102 0.000 1.149 7 L HN 0.055 nan 8.230 nan 0.000 0.446 8 E N 2.009 122.174 120.200 -0.059 0.000 2.351 8 E HA 0.034 4.384 4.350 -0.000 0.000 0.266 8 E C 0.900 177.482 176.600 -0.029 0.000 1.031 8 E CA 0.773 57.153 56.400 -0.033 0.000 0.911 8 E CB 0.788 30.478 29.700 -0.018 0.000 0.986 8 E HN 0.399 nan 8.360 nan 0.000 0.446 9 G N 4.004 112.789 108.800 -0.025 0.000 2.221 9 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.265 9 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.265 9 G C 0.552 175.437 174.900 -0.025 0.000 1.041 9 G CA 0.837 45.925 45.100 -0.020 0.000 0.807 9 G HN 0.691 nan 8.290 nan 0.000 0.502 10 T N -3.146 111.385 114.554 -0.037 0.000 3.182 10 T HA 0.366 4.716 4.350 -0.000 0.000 0.277 10 T C 1.650 176.328 174.700 -0.037 0.000 1.013 10 T CA 0.589 62.663 62.100 -0.043 0.000 0.900 10 T CB 0.440 69.265 68.868 -0.072 0.000 1.098 10 T HN 0.364 nan 8.240 nan 0.000 0.543 11 R N 1.287 121.771 120.500 -0.028 0.000 2.083 11 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 11 R C 2.250 178.538 176.300 -0.018 0.000 1.137 11 R CA 2.093 58.179 56.100 -0.023 0.000 0.951 11 R CB -1.038 29.251 30.300 -0.017 0.000 0.851 11 R HN 0.533 nan 8.270 nan 0.000 0.434 12 G N 1.667 110.459 108.800 -0.014 0.000 2.496 12 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.214 12 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.214 12 G C 1.297 176.192 174.900 -0.008 0.000 1.234 12 G CA 0.992 46.086 45.100 -0.009 0.000 0.807 12 G HN 0.505 nan 8.290 nan 0.000 0.543 13 K N 0.247 120.642 120.400 -0.008 0.000 2.362 13 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 13 K C 1.487 178.076 176.600 -0.018 0.000 1.045 13 K CA 1.093 57.377 56.287 -0.005 0.000 0.936 13 K CB -0.274 32.227 32.500 0.001 0.000 0.747 13 K HN 0.368 nan 8.250 nan 0.000 0.467 14 L N 0.657 121.861 121.223 -0.031 0.000 2.965 14 L HA 0.287 4.627 4.340 -0.000 0.000 0.254 14 L C -0.008 176.846 176.870 -0.026 0.000 1.220 14 L CA -0.455 54.359 54.840 -0.042 0.000 1.023 14 L CB 0.304 42.321 42.059 -0.070 0.000 1.355 14 L HN 0.136 nan 8.230 nan 0.000 0.545 15 K N 0.755 121.147 120.400 -0.015 0.000 2.318 15 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 15 K C -0.721 175.878 176.600 -0.001 0.000 0.942 15 K CA -0.584 55.698 56.287 -0.009 0.000 0.808 15 K CB 2.088 34.582 32.500 -0.009 0.000 1.189 15 K HN 0.012 nan 8.250 nan 0.000 0.428 16 N N 1.787 120.488 118.700 0.001 0.000 2.508 16 N HA 0.157 4.897 4.740 -0.000 0.000 0.285 16 N C -1.133 174.379 175.510 0.004 0.000 1.144 16 N CA -0.675 52.378 53.050 0.006 0.000 0.978 16 N CB 1.058 39.550 38.487 0.007 0.000 1.180 16 N HN 0.255 nan 8.380 nan 0.000 0.484 17 K N 1.993 122.396 120.400 0.006 0.000 2.326 17 K HA 0.121 4.441 4.320 -0.000 0.000 0.275 17 K C -1.690 174.912 176.600 0.004 0.000 1.018 17 K CA -1.527 54.763 56.287 0.004 0.000 0.962 17 K CB 0.654 33.157 32.500 0.005 0.000 0.953 17 K HN 0.284 nan 8.250 nan 0.000 0.475 18 P HA -0.250 nan 4.420 nan 0.000 0.219 18 P C 0.363 177.665 177.300 0.003 0.000 1.151 18 P CA 1.573 64.674 63.100 0.002 0.000 0.850 18 P CB 0.225 31.926 31.700 0.001 0.000 0.784 19 R N -1.215 119.287 120.500 0.004 0.000 2.240 19 R HA 0.003 4.343 4.340 -0.000 0.000 0.203 19 R C 0.956 177.259 176.300 0.005 0.000 1.011 19 R CA 0.779 56.881 56.100 0.004 0.000 1.007 19 R CB -0.150 30.152 30.300 0.004 0.000 0.911 19 R HN 0.266 nan 8.270 nan 0.000 0.468 20 D N 0.482 120.886 120.400 0.006 0.000 2.328 20 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 20 D C 0.411 176.716 176.300 0.008 0.000 1.072 20 D CA 0.049 54.054 54.000 0.008 0.000 0.850 20 D CB 0.253 41.059 40.800 0.011 0.000 0.922 20 D HN 0.041 nan 8.370 nan 0.000 0.516 21 R N 1.292 121.796 120.500 0.006 0.000 2.734 21 R HA 0.289 4.629 4.340 -0.000 0.000 0.266 21 R C 0.470 176.773 176.300 0.005 0.000 1.044 21 R CA 0.889 56.992 56.100 0.005 0.000 1.128 21 R CB 0.327 30.629 30.300 0.003 0.000 1.010 21 R HN 0.196 nan 8.270 nan 0.000 0.461 22 G N 1.428 110.231 108.800 0.005 0.000 2.690 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 22 G C -0.659 174.244 174.900 0.005 0.000 1.277 22 G CA -0.372 44.730 45.100 0.004 0.000 0.799 22 G HN 0.687 nan 8.290 nan 0.000 0.613 23 T N 1.960 116.516 114.554 0.004 0.000 2.781 23 T HA 0.306 4.656 4.350 -0.000 0.000 0.270 23 T C 1.198 175.900 174.700 0.003 0.000 1.022 23 T CA 1.106 63.208 62.100 0.004 0.000 1.144 23 T CB 0.147 69.017 68.868 0.003 0.000 1.039 23 T HN 1.027 nan 8.240 nan 0.000 0.494 24 S N 4.492 120.192 115.700 0.001 0.000 2.617 24 S HA 0.360 4.830 4.470 -0.000 0.000 0.269 24 S C -2.001 172.599 174.600 -0.001 0.000 1.292 24 S CA -1.214 56.986 58.200 -0.000 0.000 1.010 24 S CB 0.456 63.653 63.200 -0.005 0.000 0.944 24 S HN 0.503 nan 8.310 nan 0.000 0.536 25 P HA 0.193 nan 4.420 nan 0.000 0.267 25 P C -2.006 175.294 177.300 -0.000 0.000 1.205 25 P CA -0.996 62.105 63.100 0.002 0.000 0.765 25 P CB 0.008 31.710 31.700 0.004 0.000 0.828 26 P HA -0.147 nan 4.420 nan 0.000 0.223 26 P C 1.516 178.817 177.300 0.002 0.000 1.151 26 P CA 0.731 63.831 63.100 0.000 0.000 0.787 26 P CB 0.150 31.850 31.700 0.001 0.000 0.788 27 Q N 1.491 121.291 119.800 0.000 0.000 2.062 27 Q HA -0.235 4.105 4.340 -0.000 0.000 0.209 27 Q C 2.213 178.212 176.000 -0.001 0.000 0.996 27 Q CA 2.167 57.968 55.803 -0.003 0.000 0.859 27 Q CB -0.562 28.174 28.738 -0.004 0.000 0.920 27 Q HN 0.266 nan 8.270 nan 0.000 0.415 28 R N -0.877 119.628 120.500 0.009 0.000 2.307 28 R HA 0.154 4.494 4.340 -0.000 0.000 0.199 28 R C 1.494 177.820 176.300 0.043 0.000 1.000 28 R CA 0.894 57.011 56.100 0.027 0.000 1.023 28 R CB -0.135 30.189 30.300 0.040 0.000 0.908 28 R HN 0.212 nan 8.270 nan 0.000 0.473 29 A N 0.882 123.717 122.820 0.025 0.000 2.238 29 A HA 0.184 4.504 4.320 -0.000 0.000 0.210 29 A C 1.560 179.181 177.584 0.061 0.000 1.179 29 A CA 0.137 52.194 52.037 0.033 0.000 0.827 29 A CB 0.488 19.490 19.000 0.003 0.000 0.856 29 A HN 0.171 nan 8.150 nan 0.000 0.488 30 V N -0.282 119.657 119.914 0.041 0.000 3.477 30 V HA 0.075 4.195 4.120 -0.000 0.000 0.297 30 V C 0.580 176.683 176.094 0.015 0.000 1.433 30 V CA 0.078 62.400 62.300 0.037 0.000 1.052 30 V CB -0.164 31.666 31.823 0.012 0.000 0.895 30 V HN 0.518 nan 8.190 nan 0.000 0.438 31 E N 2.169 122.355 120.200 -0.023 0.000 2.508 31 E HA -0.055 4.295 4.350 -0.000 0.000 0.266 31 E C -0.012 176.444 176.600 -0.239 0.000 1.010 31 E CA 0.699 56.984 56.400 -0.191 0.000 0.955 31 E CB 0.332 29.862 29.700 -0.284 0.000 0.946 31 E HN 0.343 nan 8.360 nan 0.000 0.454 32 E N 3.059 123.045 120.200 -0.356 0.000 2.171 32 E HA 0.311 4.661 4.350 -0.000 0.000 0.271 32 E C -0.807 175.526 176.600 -0.445 0.000 0.916 32 E CA -0.513 55.792 56.400 -0.158 0.000 0.774 32 E CB 0.890 30.572 29.700 -0.030 0.000 1.128 32 E HN 0.351 nan 8.360 nan 0.000 0.403 33 F N 0.733 120.726 119.950 0.071 0.000 2.538 33 F HA 0.332 4.859 4.527 -0.000 0.000 0.325 33 F C 0.685 176.522 175.800 0.062 0.000 1.066 33 F CA -0.860 57.082 58.000 -0.097 0.000 0.946 33 F CB 1.491 40.218 39.000 -0.455 0.000 1.199 33 F HN 0.119 nan 8.300 nan 0.000 0.473 34 D N 0.499 121.020 120.400 0.202 0.000 2.228 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 34 D C -1.027 175.343 176.300 0.116 0.000 0.995 34 D CA -0.449 53.637 54.000 0.143 0.000 0.903 34 D CB 1.380 42.228 40.800 0.080 0.000 1.205 34 D HN 0.378 nan 8.370 nan 0.000 0.459 35 D N 0.105 120.565 120.400 0.100 0.000 2.493 35 D HA 0.309 4.949 4.640 -0.000 0.000 0.240 35 D C 1.510 177.829 176.300 0.031 0.000 1.142 35 D CA 0.854 54.893 54.000 0.064 0.000 0.872 35 D CB 0.766 41.597 40.800 0.052 0.000 1.173 35 D HN 0.684 nan 8.370 nan 0.000 0.467 36 G N 2.299 111.103 108.800 0.007 0.000 2.254 36 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.225 36 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.225 36 G C 0.297 175.182 174.900 -0.025 0.000 1.003 36 G CA -0.301 44.793 45.100 -0.011 0.000 0.622 36 G HN 0.529 nan 8.290 nan 0.000 0.507 37 E N 1.279 121.470 120.200 -0.015 0.000 2.415 37 E HA 0.314 4.664 4.350 -0.000 0.000 0.262 37 E C 0.001 176.539 176.600 -0.103 0.000 1.038 37 E CA 0.159 56.542 56.400 -0.028 0.000 0.921 37 E CB 0.456 30.181 29.700 0.042 0.000 0.950 37 E HN 0.065 nan 8.360 nan 0.000 0.438 38 K N 1.956 122.281 120.400 -0.124 0.000 2.211 38 K HA 0.288 4.608 4.320 -0.000 0.000 0.275 38 K C -0.485 175.936 176.600 -0.299 0.000 1.024 38 K CA -0.446 55.723 56.287 -0.196 0.000 0.887 38 K CB 1.282 33.676 32.500 -0.176 0.000 1.084 38 K HN 0.363 nan 8.250 nan 0.000 0.463 39 V N -0.106 119.585 119.914 -0.372 0.000 2.735 39 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 39 V C -0.540 175.328 176.094 -0.377 0.000 1.061 39 V CA -1.085 60.943 62.300 -0.454 0.000 0.913 39 V CB 1.425 32.868 31.823 -0.632 0.000 1.005 39 V HN 0.735 nan 8.190 nan 0.000 0.428 40 H N 3.479 122.467 119.070 -0.137 0.000 2.548 40 H HA 0.649 5.205 4.556 -0.000 0.000 0.331 40 H C -0.767 174.515 175.328 -0.078 0.000 1.093 40 H CA -0.377 55.621 56.048 -0.083 0.000 1.367 40 H CB 1.562 31.309 29.762 -0.025 0.000 1.455 40 H HN 0.532 nan 8.280 nan 0.000 0.519 41 L N 3.611 124.858 121.223 0.040 0.000 2.275 41 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 41 L C -0.280 176.745 176.870 0.258 0.000 1.046 41 L CA -0.220 54.619 54.840 -0.001 0.000 0.805 41 L CB 0.859 42.650 42.059 -0.448 0.000 1.193 41 L HN 0.545 nan 8.230 nan 0.000 0.426 42 K N 3.980 124.653 120.400 0.455 0.000 2.606 42 K HA 0.449 4.769 4.320 -0.000 0.000 0.259 42 K C -1.251 175.565 176.600 0.360 0.000 1.001 42 K CA -0.264 56.257 56.287 0.389 0.000 0.881 42 K CB 0.736 33.363 32.500 0.212 0.000 1.288 42 K HN 0.428 nan 8.250 nan 0.000 0.452 43 I N 2.825 123.488 120.570 0.154 0.000 2.618 43 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 43 I C 0.270 176.494 176.117 0.180 0.000 1.146 43 I CA 0.113 61.396 61.300 -0.028 0.000 1.425 43 I CB 0.548 38.297 38.000 -0.420 0.000 1.383 43 I HN 0.615 nan 8.210 nan 0.000 0.562 44 D N 9.123 129.778 120.400 0.425 0.000 2.339 44 D HA 0.183 4.823 4.640 -0.000 0.000 0.241 44 D C -1.682 174.698 176.300 0.133 0.000 1.183 44 D CA -2.225 51.888 54.000 0.188 0.000 0.859 44 D CB 1.667 42.512 40.800 0.073 0.000 1.067 44 D HN 0.175 nan 8.370 nan 0.000 0.484 45 P HA -0.136 nan 4.420 nan 0.000 0.217 45 P C 1.102 178.422 177.300 0.032 0.000 1.151 45 P CA 1.102 64.218 63.100 0.026 0.000 0.849 45 P CB 0.339 32.046 31.700 0.012 0.000 0.787 46 S N -1.438 114.283 115.700 0.035 0.000 2.453 46 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 46 S C 0.887 175.506 174.600 0.032 0.000 1.005 46 S CA 0.535 58.749 58.200 0.025 0.000 0.949 46 S CB -0.384 62.826 63.200 0.015 0.000 0.774 46 S HN -0.055 nan 8.310 nan 0.000 0.510 47 V N 3.527 123.477 119.914 0.060 0.000 2.348 47 V HA 0.199 4.319 4.120 -0.000 0.000 0.270 47 V C -1.731 174.446 176.094 0.139 0.000 1.037 47 V CA -1.595 60.747 62.300 0.069 0.000 0.872 47 V CB 1.060 32.868 31.823 -0.026 0.000 1.002 47 V HN 0.117 nan 8.190 nan 0.000 0.464 48 P HA -0.061 nan 4.420 nan 0.000 0.215 48 P C 0.420 177.761 177.300 0.069 0.000 1.157 48 P CA 1.096 64.227 63.100 0.053 0.000 0.863 48 P CB 0.215 31.933 31.700 0.030 0.000 0.787 49 N N -1.222 117.540 118.700 0.103 0.000 2.413 49 N HA 0.245 4.985 4.740 -0.000 0.000 0.266 49 N C 1.228 176.868 175.510 0.217 0.000 1.238 49 N CA 0.566 53.684 53.050 0.112 0.000 0.972 49 N CB -0.325 38.211 38.487 0.082 0.000 1.210 49 N HN 0.114 nan 8.380 nan 0.000 0.547 50 G N -0.038 108.859 108.800 0.162 0.000 2.212 50 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 50 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 50 G C 0.322 175.339 174.900 0.196 0.000 1.002 50 G CA 0.507 45.740 45.100 0.222 0.000 0.729 50 G HN 0.539 nan 8.290 nan 0.000 0.517 51 R N -1.019 119.444 120.500 -0.062 0.000 2.652 51 R HA 0.672 5.012 4.340 -0.000 0.000 0.272 51 R C 0.582 176.794 176.300 -0.147 0.000 1.162 51 R CA 0.352 56.186 56.100 -0.443 0.000 1.199 51 R CB 0.252 30.241 30.300 -0.520 0.000 1.166 51 R HN 0.492 nan 8.270 nan 0.000 0.597 52 F N -2.963 116.938 119.950 -0.082 0.000 2.675 52 F HA 0.326 4.853 4.527 -0.000 0.000 0.324 52 F C -0.109 175.746 175.800 0.091 0.000 1.106 52 F CA -1.446 56.600 58.000 0.078 0.000 0.970 52 F CB 0.381 39.475 39.000 0.157 0.000 1.385 52 F HN 0.278 nan 8.300 nan 0.000 0.489 53 H N 2.608 121.903 119.070 0.374 0.000 3.046 53 H HA 0.168 4.724 4.556 -0.000 0.000 0.303 53 H C -1.939 173.397 175.328 0.014 0.000 1.002 53 H CA -1.517 54.573 56.048 0.071 0.000 1.460 53 H CB 1.362 31.080 29.762 -0.073 0.000 1.493 53 H HN 0.325 nan 8.280 nan 0.000 0.559 54 P HA -0.196 nan 4.420 nan 0.000 0.219 54 P C 1.332 178.687 177.300 0.092 0.000 1.145 54 P CA 1.455 64.529 63.100 -0.044 0.000 0.813 54 P CB 0.075 31.667 31.700 -0.180 0.000 0.771 55 R N -2.078 118.487 120.500 0.109 0.000 2.189 55 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 55 R C 1.162 177.403 176.300 -0.099 0.000 1.092 55 R CA 0.922 56.937 56.100 -0.143 0.000 0.989 55 R CB -0.427 29.576 30.300 -0.495 0.000 0.876 55 R HN 0.264 nan 8.270 nan 0.000 0.457 56 F N 0.256 120.363 119.950 0.263 0.000 2.765 56 F HA 0.136 4.663 4.527 0.000 0.000 0.302 56 F C 0.364 176.261 175.800 0.161 0.000 1.111 56 F CA -0.989 57.090 58.000 0.131 0.000 1.359 56 F CB -0.350 38.648 39.000 -0.003 0.000 1.097 56 F HN -0.236 nan 8.300 nan 0.000 0.577 57 D N 0.235 120.920 120.400 0.475 0.000 2.487 57 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 57 D C 1.322 177.748 176.300 0.210 0.000 1.154 57 D CA 1.717 55.954 54.000 0.394 0.000 0.876 57 D CB 0.587 41.537 40.800 0.251 0.000 1.161 57 D HN 0.423 nan 8.370 nan 0.000 0.478 58 G N 2.599 111.495 108.800 0.162 0.000 2.259 58 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 58 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 58 G C 0.454 175.398 174.900 0.073 0.000 1.001 58 G CA -0.353 44.803 45.100 0.094 0.000 0.627 58 G HN 0.506 nan 8.290 nan 0.000 0.501 59 Q N 0.764 120.599 119.800 0.058 0.000 2.492 59 Q HA 0.497 4.837 4.340 -0.000 0.000 0.238 59 Q C -0.340 175.659 176.000 -0.001 0.000 1.045 59 Q CA 0.908 56.715 55.803 0.007 0.000 0.934 59 Q CB 0.774 29.474 28.738 -0.064 0.000 1.276 59 Q HN 0.290 nan 8.270 nan 0.000 0.521 60 T N 1.048 115.590 114.554 -0.020 0.000 2.930 60 T HA 0.528 4.878 4.350 -0.000 0.000 0.313 60 T C -0.104 174.524 174.700 -0.121 0.000 1.019 60 T CA -0.576 61.497 62.100 -0.045 0.000 1.004 60 T CB 1.210 70.097 68.868 0.031 0.000 0.987 60 T HN 0.648 nan 8.240 nan 0.000 0.456 61 G N 1.321 110.013 108.800 -0.180 0.000 2.795 61 G HA2 0.673 4.633 3.960 -0.000 0.000 0.267 61 G HA3 0.673 4.633 3.960 -0.000 0.000 0.267 61 G C -0.840 173.952 174.900 -0.180 0.000 1.362 61 G CA -0.635 44.356 45.100 -0.180 0.000 1.048 61 G HN 0.511 nan 8.290 nan 0.000 0.547 62 T N 0.551 115.013 114.554 -0.153 0.000 2.791 62 T HA 0.392 4.742 4.350 -0.000 0.000 0.288 62 T C 0.045 174.675 174.700 -0.117 0.000 0.999 62 T CA -0.218 61.805 62.100 -0.129 0.000 0.952 62 T CB 1.440 70.255 68.868 -0.089 0.000 0.938 62 T HN 0.328 nan 8.240 nan 0.000 0.444 63 V N 4.461 124.297 119.914 -0.131 0.000 2.557 63 V HA 0.085 4.205 4.120 -0.000 0.000 0.301 63 V C 0.620 176.710 176.094 -0.005 0.000 1.026 63 V CA 0.512 62.765 62.300 -0.078 0.000 1.137 63 V CB 0.225 31.992 31.823 -0.094 0.000 0.917 63 V HN 0.808 nan 8.190 nan 0.000 0.484 64 E N 4.167 124.382 120.200 0.024 0.000 3.666 64 E HA 0.464 4.814 4.350 -0.000 0.000 0.230 64 E C 0.339 176.968 176.600 0.048 0.000 1.235 64 E CA 0.407 56.823 56.400 0.026 0.000 1.096 64 E CB 1.210 30.908 29.700 -0.004 0.000 1.287 64 E HN 1.023 nan 8.360 nan 0.000 0.406 65 G N 2.086 110.938 108.800 0.086 0.000 2.661 65 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 65 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 65 G C -0.588 174.361 174.900 0.082 0.000 1.298 65 G CA -0.414 44.728 45.100 0.069 0.000 0.855 65 G HN 0.314 nan 8.290 nan 0.000 0.560 66 K N -1.362 119.044 120.400 0.011 0.000 2.469 66 K HA 0.832 5.152 4.320 -0.000 0.000 0.268 66 K C -0.690 175.879 176.600 -0.052 0.000 1.027 66 K CA -1.089 55.165 56.287 -0.055 0.000 0.893 66 K CB 2.061 34.400 32.500 -0.268 0.000 1.460 66 K HN 0.742 nan 8.250 nan 0.000 0.449 67 Q N 0.364 120.128 119.800 -0.061 0.000 2.294 67 Q HA 0.409 4.749 4.340 -0.000 0.000 0.264 67 Q C -0.085 175.887 176.000 -0.046 0.000 0.992 67 Q CA 0.258 56.041 55.803 -0.034 0.000 0.747 67 Q CB 1.522 30.257 28.738 -0.005 0.000 1.262 67 Q HN 0.975 nan 8.270 nan 0.000 0.452 68 G N 3.415 112.187 108.800 -0.047 0.000 2.547 68 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.271 68 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.271 68 G C 0.118 174.968 174.900 -0.084 0.000 1.209 68 G CA 0.303 45.376 45.100 -0.044 0.000 0.959 68 G HN 0.739 nan 8.290 nan 0.000 0.563 69 D N 1.443 121.801 120.400 -0.070 0.000 2.348 69 D HA 0.373 5.013 4.640 -0.000 0.000 0.211 69 D C 1.627 177.835 176.300 -0.152 0.000 0.998 69 D CA 1.023 54.957 54.000 -0.109 0.000 0.873 69 D CB -0.163 40.612 40.800 -0.041 0.000 0.925 69 D HN 0.839 nan 8.370 nan 0.000 0.524 70 A N 0.235 123.013 122.820 -0.071 0.000 2.366 70 A HA 0.323 4.643 4.320 -0.000 0.000 0.249 70 A C -0.569 176.960 177.584 -0.091 0.000 1.084 70 A CA -0.084 51.956 52.037 0.004 0.000 0.794 70 A CB 0.196 19.237 19.000 0.067 0.000 1.034 70 A HN -0.005 nan 8.150 nan 0.000 0.491 71 Y N 0.032 120.374 120.300 0.070 0.000 2.453 71 Y HA 0.416 4.966 4.550 -0.000 0.000 0.326 71 Y C 0.579 176.486 175.900 0.012 0.000 1.186 71 Y CA -0.209 57.917 58.100 0.043 0.000 1.200 71 Y CB 1.708 40.188 38.460 0.033 0.000 1.247 71 Y HN 0.509 nan 8.280 nan 0.000 0.482 72 K N 2.264 122.764 120.400 0.166 0.000 2.347 72 K HA 0.457 4.777 4.320 -0.000 0.000 0.262 72 K C -1.462 175.152 176.600 0.024 0.000 1.052 72 K CA -0.460 55.867 56.287 0.067 0.000 0.946 72 K CB 1.143 33.665 32.500 0.037 0.000 1.220 72 K HN 0.316 nan 8.250 nan 0.000 0.450 73 V N 3.186 123.078 119.914 -0.036 0.000 2.394 73 V HA 0.131 4.251 4.120 -0.000 0.000 0.282 73 V C -0.118 175.892 176.094 -0.141 0.000 1.031 73 V CA -0.846 61.388 62.300 -0.110 0.000 0.881 73 V CB 1.378 33.092 31.823 -0.182 0.000 0.982 73 V HN 0.617 nan 8.190 nan 0.000 0.451 74 D N 5.285 125.608 120.400 -0.128 0.000 2.249 74 D HA 0.580 5.220 4.640 -0.000 0.000 0.246 74 D C -0.021 176.181 176.300 -0.164 0.000 1.114 74 D CA 0.143 54.063 54.000 -0.134 0.000 0.854 74 D CB 1.911 42.655 40.800 -0.093 0.000 1.132 74 D HN 0.588 nan 8.370 nan 0.000 0.461 75 I N -2.197 118.253 120.570 -0.201 0.000 3.239 75 I HA 0.672 4.842 4.170 -0.000 0.000 0.314 75 I C -1.040 174.977 176.117 -0.167 0.000 1.126 75 I CA -1.172 60.005 61.300 -0.204 0.000 0.973 75 I CB 2.143 39.963 38.000 -0.300 0.000 1.252 75 I HN -0.069 nan 8.210 nan 0.000 0.463 76 V N 1.989 121.827 119.914 -0.127 0.000 2.409 76 V HA 0.308 4.428 4.120 -0.000 0.000 0.290 76 V C -1.057 175.005 176.094 -0.054 0.000 1.017 76 V CA -0.229 62.021 62.300 -0.083 0.000 0.841 76 V CB 1.170 32.960 31.823 -0.055 0.000 1.003 76 V HN 0.727 nan 8.190 nan 0.000 0.426 77 D N 3.943 124.320 120.400 -0.038 0.000 2.339 77 D HA 0.493 5.133 4.640 -0.000 0.000 0.241 77 D C 1.074 177.392 176.300 0.031 0.000 1.183 77 D CA 1.579 55.603 54.000 0.039 0.000 0.859 77 D CB 1.451 42.317 40.800 0.109 0.000 1.067 77 D HN 0.763 nan 8.370 nan 0.000 0.484 78 G N 4.101 112.921 108.800 0.032 0.000 2.793 78 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.334 78 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.334 78 G C 0.889 175.793 174.900 0.006 0.000 1.186 78 G CA 0.560 45.672 45.100 0.020 0.000 0.960 78 G HN 0.900 nan 8.290 nan 0.000 0.562 79 G N 0.260 109.062 108.800 0.004 0.000 3.441 79 G HA2 0.503 4.463 3.960 -0.000 0.000 0.263 79 G HA3 0.503 4.463 3.960 -0.000 0.000 0.263 79 G C 0.344 175.239 174.900 -0.008 0.000 1.014 79 G CA 1.091 46.189 45.100 -0.004 0.000 0.833 79 G HN 0.697 nan 8.290 nan 0.000 0.514 80 K N 1.101 121.497 120.400 -0.007 0.000 2.182 80 K HA 0.394 4.714 4.320 -0.000 0.000 0.262 80 K C -0.704 175.877 176.600 -0.033 0.000 0.957 80 K CA -0.532 55.747 56.287 -0.013 0.000 0.842 80 K CB 1.487 33.985 32.500 -0.002 0.000 1.099 80 K HN 0.034 nan 8.250 nan 0.000 0.438 81 E N 3.091 123.268 120.200 -0.039 0.000 2.259 81 E HA 0.114 4.464 4.350 -0.000 0.000 0.281 81 E C -1.018 175.539 176.600 -0.073 0.000 1.037 81 E CA 0.117 56.482 56.400 -0.058 0.000 0.854 81 E CB 0.888 30.560 29.700 -0.046 0.000 1.051 81 E HN 0.335 nan 8.360 nan 0.000 0.409 82 K N 1.705 122.034 120.400 -0.119 0.000 2.482 82 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 82 K C -1.191 175.308 176.600 -0.169 0.000 0.969 82 K CA -0.855 55.345 56.287 -0.145 0.000 0.842 82 K CB 2.343 34.714 32.500 -0.216 0.000 1.359 82 K HN 0.291 nan 8.250 nan 0.000 0.441 83 T N 1.760 116.231 114.554 -0.138 0.000 2.812 83 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 83 T C -0.372 174.256 174.700 -0.119 0.000 0.990 83 T CA -0.572 61.458 62.100 -0.116 0.000 0.960 83 T CB 0.489 69.321 68.868 -0.059 0.000 0.948 83 T HN 0.311 nan 8.240 nan 0.000 0.438 84 I N 3.842 124.326 120.570 -0.143 0.000 2.404 84 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 84 I C -0.388 175.725 176.117 -0.007 0.000 0.992 84 I CA -1.111 60.129 61.300 -0.100 0.000 1.149 84 I CB 1.622 39.480 38.000 -0.236 0.000 1.315 84 I HN 0.362 nan 8.210 nan 0.000 0.446 85 I N 7.154 127.764 120.570 0.068 0.000 2.301 85 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 85 I C -0.087 176.130 176.117 0.166 0.000 1.046 85 I CA -0.195 61.165 61.300 0.100 0.000 1.282 85 I CB 0.981 39.036 38.000 0.092 0.000 1.409 85 I HN 0.237 nan 8.210 nan 0.000 0.484 86 V N 6.617 126.645 119.914 0.191 0.000 2.971 86 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 86 V C -0.053 176.230 176.094 0.316 0.000 1.130 86 V CA -0.359 62.113 62.300 0.286 0.000 0.964 86 V CB 2.646 34.665 31.823 0.328 0.000 1.029 86 V HN 0.886 nan 8.190 nan 0.000 0.427 87 T N 2.908 117.677 114.554 0.359 0.000 2.918 87 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 87 T C 1.315 176.215 174.700 0.333 0.000 1.001 87 T CA 0.112 62.413 62.100 0.334 0.000 1.041 87 T CB 1.593 70.606 68.868 0.243 0.000 1.028 87 T HN 1.504 nan 8.240 nan 0.000 0.511 88 A N 1.446 124.493 122.820 0.379 0.000 1.948 88 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 88 A C 2.640 180.330 177.584 0.178 0.000 1.177 88 A CA 2.088 54.340 52.037 0.359 0.000 0.636 88 A CB -1.625 17.630 19.000 0.425 0.000 0.815 88 A HN 1.376 nan 8.150 nan 0.000 0.449 89 A N -1.146 121.691 122.820 0.029 0.000 2.042 89 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 89 A C 1.635 179.041 177.584 -0.296 0.000 1.167 89 A CA 1.752 53.669 52.037 -0.199 0.000 0.649 89 A CB -0.772 17.984 19.000 -0.407 0.000 0.809 89 A HN 0.727 nan 8.150 nan 0.000 0.457 90 H N -1.868 117.301 119.070 0.164 0.000 2.486 90 H HA 0.500 5.056 4.556 -0.000 0.000 0.284 90 H C -0.420 175.027 175.328 0.198 0.000 1.103 90 H CA -0.127 56.039 56.048 0.197 0.000 1.089 90 H CB -0.108 29.813 29.762 0.265 0.000 1.603 90 H HN 0.321 nan 8.280 nan 0.000 0.557 91 L N 1.010 122.340 121.223 0.177 0.000 2.333 91 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 91 L C -0.142 176.781 176.870 0.088 0.000 1.014 91 L CA -1.060 53.792 54.840 0.021 0.000 0.820 91 L CB 2.142 44.025 42.059 -0.295 0.000 1.352 91 L HN -0.078 nan 8.230 nan 0.000 0.421 92 R N 1.203 121.723 120.500 0.033 0.000 2.626 92 R HA 0.432 4.772 4.340 -0.000 0.000 0.274 92 R C -1.103 175.250 176.300 0.089 0.000 1.031 92 R CA -0.926 55.272 56.100 0.163 0.000 0.898 92 R CB 2.273 32.697 30.300 0.207 0.000 1.222 92 R HN 0.585 nan 8.270 nan 0.000 0.455 93 R N 1.465 122.093 120.500 0.214 0.000 2.491 93 R HA 0.048 4.388 4.340 -0.000 0.000 0.283 93 R C 0.373 176.672 176.300 -0.002 0.000 1.072 93 R CA -0.002 56.170 56.100 0.119 0.000 1.048 93 R CB 0.822 31.230 30.300 0.179 0.000 0.983 93 R HN 0.488 nan 8.270 nan 0.000 0.450 94 Q N 2.560 122.242 119.800 -0.197 0.000 2.340 94 Q HA 0.027 4.367 4.340 -0.000 0.000 0.249 94 Q C -0.614 175.391 176.000 0.008 0.000 0.957 94 Q CA -0.081 55.589 55.803 -0.220 0.000 0.882 94 Q CB 0.744 29.238 28.738 -0.407 0.000 1.235 94 Q HN 0.533 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.264 120.200 0.106 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.444 56.400 0.073 0.000 0.976 95 E CB 0.000 29.721 29.700 0.035 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440