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 1yjn_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 -1.238 114.460 115.700 -0.003 0.000 2.458 2 S HA 0.283 4.753 4.470 -0.000 0.000 0.223 2 S C 0.760 175.358 174.600 -0.003 0.000 1.019 2 S CA 0.940 59.138 58.200 -0.003 0.000 0.937 2 S CB -0.213 62.985 63.200 -0.004 0.000 0.788 2 S HN 0.765 nan 8.310 nan 0.000 0.511 3 S N 0.546 116.245 115.700 -0.003 0.000 2.661 3 S HA 0.652 5.122 4.470 -0.000 0.000 0.285 3 S C -0.844 173.756 174.600 -0.000 0.000 1.138 3 S CA -0.859 57.339 58.200 -0.003 0.000 0.855 3 S CB 1.379 64.576 63.200 -0.005 0.000 1.136 3 S HN 0.142 nan 8.310 nan 0.000 0.484 4 N N -0.166 118.535 118.700 0.002 0.000 2.610 4 N HA 0.352 5.091 4.740 -0.000 0.000 0.307 4 N C -0.013 175.506 175.510 0.015 0.000 1.813 4 N CA -0.085 52.971 53.050 0.008 0.000 0.901 4 N CB 0.505 38.997 38.487 0.009 0.000 1.354 4 N HN 0.911 nan 8.380 nan 0.000 0.491 5 G N 0.218 109.021 108.800 0.005 0.000 2.547 5 G HA2 0.301 4.261 3.960 -0.000 0.000 0.291 5 G HA3 0.301 4.261 3.960 -0.000 0.000 0.291 5 G C -1.413 173.482 174.900 -0.008 0.000 1.211 5 G CA -1.111 43.988 45.100 -0.002 0.000 0.950 5 G HN 0.108 nan 8.290 nan 0.000 0.504 6 P HA -0.020 nan 4.420 nan 0.000 0.218 6 P C 1.457 178.627 177.300 -0.216 0.000 1.149 6 P CA 0.799 63.785 63.100 -0.189 0.000 0.817 6 P CB 0.170 31.703 31.700 -0.279 0.000 0.785 7 L N -1.147 119.996 121.223 -0.133 0.000 2.611 7 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 7 L C 1.110 177.941 176.870 -0.065 0.000 1.137 7 L CA -0.193 54.581 54.840 -0.110 0.000 0.901 7 L CB -0.521 41.482 42.059 -0.093 0.000 1.098 7 L HN 0.018 nan 8.230 nan 0.000 0.456 8 E N 1.918 122.091 120.200 -0.045 0.000 2.493 8 E HA -0.017 4.333 4.350 -0.000 0.000 0.255 8 E C 0.965 177.552 176.600 -0.021 0.000 0.999 8 E CA 0.930 57.315 56.400 -0.024 0.000 0.934 8 E CB 0.689 30.383 29.700 -0.010 0.000 0.940 8 E HN 0.400 nan 8.360 nan 0.000 0.473 9 G N 3.913 112.701 108.800 -0.019 0.000 2.179 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 9 G C 0.586 175.474 174.900 -0.019 0.000 1.010 9 G CA 0.872 45.963 45.100 -0.015 0.000 0.736 9 G HN 0.683 nan 8.290 nan 0.000 0.513 10 T N -2.817 111.719 114.554 -0.030 0.000 3.243 10 T HA 0.395 4.745 4.350 -0.000 0.000 0.264 10 T C 1.626 176.307 174.700 -0.031 0.000 1.000 10 T CA 0.546 62.624 62.100 -0.036 0.000 0.901 10 T CB 0.536 69.368 68.868 -0.060 0.000 1.083 10 T HN 0.398 nan 8.240 nan 0.000 0.559 11 R N 1.222 121.708 120.500 -0.023 0.000 2.083 11 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 11 R C 2.344 178.635 176.300 -0.016 0.000 1.137 11 R CA 2.046 58.134 56.100 -0.020 0.000 0.951 11 R CB -1.008 29.283 30.300 -0.015 0.000 0.851 11 R HN 0.532 nan 8.270 nan 0.000 0.434 12 G N 1.621 110.414 108.800 -0.012 0.000 2.464 12 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.214 12 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.214 12 G C 1.356 176.251 174.900 -0.007 0.000 1.218 12 G CA 1.048 46.144 45.100 -0.008 0.000 0.794 12 G HN 0.498 nan 8.290 nan 0.000 0.542 13 K N 0.148 120.544 120.400 -0.007 0.000 2.152 13 K HA 0.056 4.376 4.320 -0.000 0.000 0.206 13 K C 1.548 178.140 176.600 -0.013 0.000 1.048 13 K CA 1.015 57.301 56.287 -0.003 0.000 0.933 13 K CB -0.348 32.154 32.500 0.004 0.000 0.721 13 K HN 0.328 nan 8.250 nan 0.000 0.447 14 L N 1.313 122.519 121.223 -0.029 0.000 2.978 14 L HA 0.280 4.620 4.340 -0.000 0.000 0.239 14 L C -0.069 176.784 176.870 -0.029 0.000 1.293 14 L CA -0.404 54.410 54.840 -0.043 0.000 1.085 14 L CB 0.071 42.088 42.059 -0.071 0.000 1.432 14 L HN 0.200 nan 8.230 nan 0.000 0.512 15 K N 0.429 120.820 120.400 -0.015 0.000 2.477 15 K HA 0.370 4.690 4.320 -0.000 0.000 0.255 15 K C -1.002 175.597 176.600 -0.001 0.000 0.952 15 K CA -0.667 55.614 56.287 -0.009 0.000 0.826 15 K CB 2.388 34.882 32.500 -0.010 0.000 1.331 15 K HN 0.033 nan 8.250 nan 0.000 0.437 16 N N 1.543 120.243 118.700 0.001 0.000 2.492 16 N HA 0.171 4.911 4.740 -0.000 0.000 0.289 16 N C -1.182 174.331 175.510 0.004 0.000 1.133 16 N CA -0.668 52.385 53.050 0.005 0.000 0.961 16 N CB 1.205 39.696 38.487 0.006 0.000 1.186 16 N HN 0.242 nan 8.380 nan 0.000 0.493 17 K N 2.021 122.424 120.400 0.005 0.000 2.298 17 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 17 K C -1.720 174.882 176.600 0.004 0.000 1.032 17 K CA -1.612 54.678 56.287 0.004 0.000 0.958 17 K CB 0.880 33.384 32.500 0.005 0.000 0.978 17 K HN 0.262 nan 8.250 nan 0.000 0.472 18 P HA -0.281 nan 4.420 nan 0.000 0.222 18 P C 0.275 177.577 177.300 0.003 0.000 1.155 18 P CA 1.665 64.766 63.100 0.002 0.000 0.890 18 P CB 0.196 31.897 31.700 0.002 0.000 0.790 19 R N -1.241 119.262 120.500 0.004 0.000 2.307 19 R HA -0.015 4.325 4.340 -0.000 0.000 0.199 19 R C 0.954 177.258 176.300 0.005 0.000 1.000 19 R CA 0.726 56.829 56.100 0.004 0.000 1.023 19 R CB -0.250 30.053 30.300 0.004 0.000 0.908 19 R HN 0.303 nan 8.270 nan 0.000 0.473 20 D N 0.146 120.550 120.400 0.006 0.000 2.369 20 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 20 D C 0.520 176.824 176.300 0.007 0.000 1.077 20 D CA -0.026 53.979 54.000 0.008 0.000 0.842 20 D CB 0.353 41.160 40.800 0.011 0.000 0.947 20 D HN 0.053 nan 8.370 nan 0.000 0.509 21 R N 1.182 121.685 120.500 0.005 0.000 2.811 21 R HA 0.219 4.559 4.340 -0.000 0.000 0.265 21 R C 0.569 176.871 176.300 0.004 0.000 1.026 21 R CA 1.104 57.206 56.100 0.004 0.000 1.142 21 R CB 0.186 30.488 30.300 0.003 0.000 1.027 21 R HN 0.186 nan 8.270 nan 0.000 0.465 22 G N 1.105 109.907 108.800 0.004 0.000 2.787 22 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.685 22 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.685 22 G C -0.655 174.247 174.900 0.004 0.000 1.437 22 G CA -0.290 44.812 45.100 0.003 0.000 0.872 22 G HN 0.698 nan 8.290 nan 0.000 0.566 23 T N 1.998 116.554 114.554 0.003 0.000 2.718 23 T HA 0.327 4.677 4.350 -0.000 0.000 0.265 23 T C 1.193 175.894 174.700 0.001 0.000 1.014 23 T CA 1.021 63.122 62.100 0.002 0.000 1.172 23 T CB 0.121 68.990 68.868 0.001 0.000 1.007 23 T HN 0.987 nan 8.240 nan 0.000 0.500 24 S N 4.766 120.465 115.700 -0.001 0.000 2.603 24 S HA 0.320 4.790 4.470 -0.000 0.000 0.268 24 S C -1.807 172.790 174.600 -0.004 0.000 1.317 24 S CA -1.170 57.028 58.200 -0.003 0.000 1.012 24 S CB 0.250 63.445 63.200 -0.008 0.000 0.926 24 S HN 0.511 nan 8.310 nan 0.000 0.539 25 P HA 0.187 nan 4.420 nan 0.000 0.269 25 P C -1.984 175.313 177.300 -0.005 0.000 1.209 25 P CA -0.900 62.199 63.100 -0.002 0.000 0.776 25 P CB 0.012 31.712 31.700 0.001 0.000 0.876 26 P HA -0.064 nan 4.420 nan 0.000 0.226 26 P C 1.497 178.795 177.300 -0.003 0.000 1.161 26 P CA 0.549 63.647 63.100 -0.003 0.000 0.804 26 P CB 0.174 31.873 31.700 -0.002 0.000 0.829 27 Q N 1.588 121.386 119.800 -0.005 0.000 1.998 27 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 27 Q C 2.193 178.187 176.000 -0.010 0.000 1.002 27 Q CA 2.280 58.077 55.803 -0.010 0.000 0.858 27 Q CB -0.524 28.208 28.738 -0.010 0.000 0.932 27 Q HN 0.194 nan 8.270 nan 0.000 0.416 28 R N -0.636 119.864 120.500 -0.000 0.000 2.328 28 R HA 0.088 4.428 4.340 -0.000 0.000 0.207 28 R C 1.514 177.834 176.300 0.032 0.000 1.056 28 R CA 0.935 57.044 56.100 0.016 0.000 1.016 28 R CB -0.188 30.132 30.300 0.033 0.000 0.872 28 R HN 0.242 nan 8.270 nan 0.000 0.471 29 A N 0.841 123.670 122.820 0.016 0.000 2.195 29 A HA 0.158 4.478 4.320 -0.000 0.000 0.210 29 A C 1.711 179.327 177.584 0.054 0.000 1.165 29 A CA 0.211 52.262 52.037 0.023 0.000 0.806 29 A CB 0.470 19.467 19.000 -0.005 0.000 0.847 29 A HN 0.183 nan 8.150 nan 0.000 0.482 30 V N -0.492 119.442 119.914 0.033 0.000 3.643 30 V HA 0.076 4.196 4.120 -0.000 0.000 0.280 30 V C 0.658 176.761 176.094 0.016 0.000 1.351 30 V CA 0.054 62.375 62.300 0.034 0.000 1.073 30 V CB -0.551 31.278 31.823 0.010 0.000 0.863 30 V HN 0.464 nan 8.190 nan 0.000 0.436 31 E N 2.348 122.527 120.200 -0.035 0.000 2.696 31 E HA -0.134 4.216 4.350 -0.000 0.000 0.270 31 E C -0.009 176.459 176.600 -0.220 0.000 0.958 31 E CA 0.760 57.031 56.400 -0.214 0.000 0.964 31 E CB 0.225 29.705 29.700 -0.366 0.000 0.948 31 E HN 0.350 nan 8.360 nan 0.000 0.472 32 E N 3.680 123.692 120.200 -0.313 0.000 2.114 32 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 32 E C -0.778 175.666 176.600 -0.259 0.000 0.896 32 E CA -0.390 55.956 56.400 -0.090 0.000 0.750 32 E CB 0.415 30.107 29.700 -0.013 0.000 1.121 32 E HN 0.318 nan 8.360 nan 0.000 0.413 33 F N 1.014 121.017 119.950 0.088 0.000 2.403 33 F HA 0.305 4.832 4.527 -0.000 0.000 0.326 33 F C 1.042 176.894 175.800 0.087 0.000 1.081 33 F CA -0.532 57.425 58.000 -0.072 0.000 1.041 33 F CB 1.158 39.906 39.000 -0.419 0.000 1.234 33 F HN 0.108 nan 8.300 nan 0.000 0.503 34 D N 0.623 121.157 120.400 0.223 0.000 2.248 34 D HA 0.168 4.807 4.640 -0.000 0.000 0.246 34 D C -0.954 175.424 176.300 0.129 0.000 1.027 34 D CA -0.500 53.595 54.000 0.158 0.000 0.853 34 D CB 1.494 42.347 40.800 0.089 0.000 1.243 34 D HN 0.385 nan 8.370 nan 0.000 0.462 35 D N 0.118 120.587 120.400 0.116 0.000 2.515 35 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 35 D C 1.616 177.940 176.300 0.041 0.000 1.157 35 D CA 1.137 55.183 54.000 0.077 0.000 0.871 35 D CB 0.444 41.280 40.800 0.060 0.000 1.200 35 D HN 0.709 nan 8.370 nan 0.000 0.466 36 G N 1.336 110.145 108.800 0.016 0.000 2.320 36 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 36 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 36 G C 0.251 175.141 174.900 -0.017 0.000 1.033 36 G CA 0.123 45.222 45.100 -0.003 0.000 0.620 36 G HN 0.578 nan 8.290 nan 0.000 0.517 37 E N 1.592 121.788 120.200 -0.006 0.000 2.414 37 E HA 0.246 4.596 4.350 -0.000 0.000 0.263 37 E C 0.167 176.715 176.600 -0.087 0.000 1.000 37 E CA 0.127 56.514 56.400 -0.021 0.000 0.914 37 E CB 0.457 30.181 29.700 0.039 0.000 0.948 37 E HN 0.131 nan 8.360 nan 0.000 0.444 38 K N 2.284 122.621 120.400 -0.104 0.000 2.276 38 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 38 K C -0.184 176.263 176.600 -0.255 0.000 1.044 38 K CA -0.273 55.917 56.287 -0.162 0.000 0.944 38 K CB 1.134 33.549 32.500 -0.142 0.000 1.012 38 K HN 0.364 nan 8.250 nan 0.000 0.472 39 V N -0.251 119.475 119.914 -0.314 0.000 3.040 39 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 39 V C -0.630 175.277 176.094 -0.311 0.000 1.115 39 V CA -1.088 60.971 62.300 -0.401 0.000 0.998 39 V CB 1.700 33.189 31.823 -0.557 0.000 1.042 39 V HN 0.779 nan 8.190 nan 0.000 0.433 40 H N 2.134 121.125 119.070 -0.132 0.000 2.467 40 H HA 0.677 5.233 4.556 -0.000 0.000 0.326 40 H C -1.064 174.231 175.328 -0.055 0.000 1.094 40 H CA -0.630 55.374 56.048 -0.073 0.000 1.253 40 H CB 1.794 31.545 29.762 -0.017 0.000 1.439 40 H HN 0.492 nan 8.280 nan 0.000 0.479 41 L N 3.868 125.136 121.223 0.075 0.000 2.264 41 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 41 L C -0.313 176.738 176.870 0.301 0.000 1.044 41 L CA -0.204 54.671 54.840 0.058 0.000 0.807 41 L CB 0.834 42.640 42.059 -0.423 0.000 1.192 41 L HN 0.516 nan 8.230 nan 0.000 0.425 42 K N 4.207 124.899 120.400 0.487 0.000 2.651 42 K HA 0.445 4.765 4.320 -0.000 0.000 0.259 42 K C -1.093 175.690 176.600 0.306 0.000 1.017 42 K CA -0.264 56.248 56.287 0.375 0.000 0.897 42 K CB 0.649 33.270 32.500 0.202 0.000 1.262 42 K HN 0.418 nan 8.250 nan 0.000 0.460 43 I N 2.482 123.094 120.570 0.071 0.000 2.752 43 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 43 I C 0.372 176.578 176.117 0.148 0.000 1.188 43 I CA 0.300 61.516 61.300 -0.140 0.000 1.427 43 I CB 0.467 38.178 38.000 -0.481 0.000 1.365 43 I HN 0.624 nan 8.210 nan 0.000 0.585 44 D N 8.339 128.990 120.400 0.418 0.000 2.359 44 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 44 D C -1.757 174.617 176.300 0.123 0.000 1.118 44 D CA -2.194 51.922 54.000 0.194 0.000 0.844 44 D CB 1.797 42.648 40.800 0.086 0.000 1.059 44 D HN 0.158 nan 8.370 nan 0.000 0.493 45 P HA -0.112 nan 4.420 nan 0.000 0.217 45 P C 0.909 178.225 177.300 0.027 0.000 1.148 45 P CA 1.022 64.135 63.100 0.022 0.000 0.834 45 P CB 0.390 32.096 31.700 0.010 0.000 0.783 46 S N -1.699 114.021 115.700 0.033 0.000 2.501 46 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 46 S C 0.787 175.405 174.600 0.031 0.000 0.997 46 S CA 0.252 58.466 58.200 0.023 0.000 0.919 46 S CB -0.098 63.110 63.200 0.013 0.000 0.778 46 S HN -0.073 nan 8.310 nan 0.000 0.523 47 V N 3.716 123.667 119.914 0.061 0.000 2.318 47 V HA 0.217 4.337 4.120 -0.000 0.000 0.271 47 V C -1.799 174.381 176.094 0.143 0.000 1.030 47 V CA -1.591 60.752 62.300 0.072 0.000 0.844 47 V CB 1.052 32.853 31.823 -0.035 0.000 1.015 47 V HN 0.109 nan 8.190 nan 0.000 0.460 48 P HA -0.042 nan 4.420 nan 0.000 0.213 48 P C 0.373 177.712 177.300 0.065 0.000 1.170 48 P CA 0.996 64.125 63.100 0.049 0.000 0.893 48 P CB 0.208 31.924 31.700 0.026 0.000 0.784 49 N N -0.973 117.782 118.700 0.092 0.000 2.445 49 N HA 0.301 5.041 4.740 -0.000 0.000 0.264 49 N C 1.260 176.893 175.510 0.205 0.000 1.227 49 N CA 0.811 53.921 53.050 0.100 0.000 0.963 49 N CB 0.057 38.588 38.487 0.073 0.000 1.188 49 N HN 0.199 nan 8.380 nan 0.000 0.491 50 G N 0.043 108.933 108.800 0.151 0.000 2.143 50 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 50 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 50 G C 0.251 175.234 174.900 0.139 0.000 0.981 50 G CA -0.003 45.230 45.100 0.223 0.000 0.665 50 G HN 0.547 nan 8.290 nan 0.000 0.528 51 R N -0.757 119.650 120.500 -0.156 0.000 2.652 51 R HA 0.672 5.012 4.340 -0.000 0.000 0.271 51 R C 0.537 176.710 176.300 -0.211 0.000 1.129 51 R CA 0.435 56.211 56.100 -0.541 0.000 1.200 51 R CB 0.221 30.183 30.300 -0.563 0.000 1.146 51 R HN 0.510 nan 8.270 nan 0.000 0.581 52 F N -2.957 116.947 119.950 -0.076 0.000 2.664 52 F HA 0.329 4.856 4.527 -0.000 0.000 0.329 52 F C -0.063 175.787 175.800 0.082 0.000 1.090 52 F CA -1.488 56.558 58.000 0.076 0.000 0.978 52 F CB 0.307 39.401 39.000 0.156 0.000 1.378 52 F HN 0.274 nan 8.300 nan 0.000 0.495 53 H N 2.614 121.926 119.070 0.403 0.000 3.046 53 H HA 0.166 4.721 4.556 -0.000 0.000 0.303 53 H C -1.899 173.475 175.328 0.077 0.000 1.002 53 H CA -1.426 54.683 56.048 0.102 0.000 1.460 53 H CB 1.427 31.153 29.762 -0.059 0.000 1.493 53 H HN 0.316 nan 8.280 nan 0.000 0.559 54 P HA -0.248 nan 4.420 nan 0.000 0.220 54 P C 1.548 178.923 177.300 0.124 0.000 1.155 54 P CA 1.737 64.853 63.100 0.027 0.000 0.880 54 P CB 0.152 31.783 31.700 -0.115 0.000 0.790 55 R N -1.664 118.891 120.500 0.092 0.000 2.153 55 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 55 R C 1.553 177.767 176.300 -0.143 0.000 1.158 55 R CA 1.470 57.456 56.100 -0.190 0.000 0.975 55 R CB -0.923 29.015 30.300 -0.604 0.000 0.871 55 R HN 0.289 nan 8.270 nan 0.000 0.450 56 F N 0.756 120.829 119.950 0.205 0.000 2.769 56 F HA 0.128 4.655 4.527 0.000 0.000 0.304 56 F C 0.309 176.145 175.800 0.060 0.000 1.158 56 F CA -0.839 57.191 58.000 0.048 0.000 1.398 56 F CB -0.536 38.389 39.000 -0.125 0.000 1.094 56 F HN -0.222 nan 8.300 nan 0.000 0.553 57 D N -0.122 120.503 120.400 0.375 0.000 2.424 57 D HA 0.396 5.036 4.640 -0.000 0.000 0.244 57 D C 1.331 177.729 176.300 0.164 0.000 1.134 57 D CA 1.540 55.742 54.000 0.337 0.000 0.881 57 D CB 0.848 41.798 40.800 0.251 0.000 1.191 57 D HN 0.341 nan 8.370 nan 0.000 0.445 58 G N 1.929 110.799 108.800 0.117 0.000 2.234 58 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 58 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 58 G C 0.455 175.375 174.900 0.033 0.000 0.997 58 G CA -0.304 44.825 45.100 0.049 0.000 0.623 58 G HN 0.488 nan 8.290 nan 0.000 0.514 59 Q N 0.673 120.491 119.800 0.031 0.000 2.454 59 Q HA 0.488 4.828 4.340 -0.000 0.000 0.247 59 Q C -0.264 175.745 176.000 0.014 0.000 1.028 59 Q CA 0.916 56.716 55.803 -0.004 0.000 0.910 59 Q CB 0.789 29.484 28.738 -0.072 0.000 1.276 59 Q HN 0.280 nan 8.270 nan 0.000 0.489 60 T N 1.355 115.915 114.554 0.010 0.000 3.009 60 T HA 0.448 4.798 4.350 -0.000 0.000 0.346 60 T C 0.113 174.769 174.700 -0.074 0.000 1.092 60 T CA -0.507 61.611 62.100 0.031 0.000 1.080 60 T CB 0.967 69.908 68.868 0.121 0.000 1.037 60 T HN 0.643 nan 8.240 nan 0.000 0.487 61 G N 1.337 110.055 108.800 -0.136 0.000 2.574 61 G HA2 0.625 4.585 3.960 -0.000 0.000 0.248 61 G HA3 0.625 4.585 3.960 -0.000 0.000 0.248 61 G C -0.692 174.119 174.900 -0.148 0.000 1.422 61 G CA -0.509 44.499 45.100 -0.153 0.000 1.051 61 G HN 0.503 nan 8.290 nan 0.000 0.560 62 T N 0.193 114.665 114.554 -0.136 0.000 3.050 62 T HA 0.341 4.691 4.350 -0.000 0.000 0.310 62 T C -0.206 174.435 174.700 -0.098 0.000 0.978 62 T CA -0.296 61.736 62.100 -0.113 0.000 1.013 62 T CB 1.481 70.302 68.868 -0.079 0.000 1.000 62 T HN 0.361 nan 8.240 nan 0.000 0.447 63 V N 4.214 124.061 119.914 -0.112 0.000 2.584 63 V HA 0.036 4.156 4.120 -0.000 0.000 0.303 63 V C 0.698 176.799 176.094 0.011 0.000 1.035 63 V CA 0.733 63.002 62.300 -0.051 0.000 1.172 63 V CB 0.131 31.927 31.823 -0.046 0.000 0.896 63 V HN 0.803 nan 8.190 nan 0.000 0.486 64 E N 4.011 124.233 120.200 0.037 0.000 4.170 64 E HA 0.444 4.794 4.350 -0.000 0.000 0.215 64 E C 0.390 177.020 176.600 0.050 0.000 1.119 64 E CA 0.478 56.897 56.400 0.031 0.000 1.396 64 E CB 1.103 30.803 29.700 0.001 0.000 1.182 64 E HN 1.035 nan 8.360 nan 0.000 0.438 65 G N 1.971 110.823 108.800 0.087 0.000 2.663 65 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 65 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 65 G C -0.580 174.364 174.900 0.073 0.000 1.288 65 G CA -0.506 44.634 45.100 0.066 0.000 0.836 65 G HN 0.245 nan 8.290 nan 0.000 0.584 66 K N -1.172 119.225 120.400 -0.005 0.000 2.409 66 K HA 0.838 5.158 4.320 -0.000 0.000 0.252 66 K C -0.568 175.995 176.600 -0.061 0.000 1.036 66 K CA -1.099 55.140 56.287 -0.079 0.000 0.871 66 K CB 2.152 34.451 32.500 -0.334 0.000 1.374 66 K HN 0.668 nan 8.250 nan 0.000 0.459 67 Q N 0.340 120.102 119.800 -0.062 0.000 2.303 67 Q HA 0.385 4.725 4.340 -0.000 0.000 0.267 67 Q C -0.032 175.941 176.000 -0.044 0.000 1.011 67 Q CA 0.281 56.064 55.803 -0.033 0.000 0.740 67 Q CB 1.439 30.175 28.738 -0.002 0.000 1.250 67 Q HN 0.960 nan 8.270 nan 0.000 0.458 68 G N 3.538 112.311 108.800 -0.046 0.000 2.574 68 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.286 68 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.286 68 G C 0.263 175.116 174.900 -0.079 0.000 1.212 68 G CA 0.391 45.466 45.100 -0.042 0.000 0.979 68 G HN 0.710 nan 8.290 nan 0.000 0.557 69 D N 1.323 121.685 120.400 -0.063 0.000 2.183 69 D HA 0.337 4.977 4.640 -0.000 0.000 0.205 69 D C 1.942 178.161 176.300 -0.135 0.000 0.962 69 D CA 1.118 55.063 54.000 -0.093 0.000 0.849 69 D CB -0.504 40.279 40.800 -0.028 0.000 0.978 69 D HN 0.875 nan 8.370 nan 0.000 0.488 70 A N 0.167 122.963 122.820 -0.039 0.000 2.475 70 A HA 0.147 4.467 4.320 -0.000 0.000 0.239 70 A C -0.459 177.091 177.584 -0.056 0.000 1.087 70 A CA 0.297 52.358 52.037 0.040 0.000 0.779 70 A CB -0.052 19.001 19.000 0.089 0.000 1.036 70 A HN 0.063 nan 8.150 nan 0.000 0.506 71 Y N -0.425 119.921 120.300 0.077 0.000 2.496 71 Y HA 0.434 4.984 4.550 -0.000 0.000 0.331 71 Y C 0.522 176.436 175.900 0.024 0.000 1.140 71 Y CA -0.287 57.843 58.100 0.051 0.000 1.166 71 Y CB 1.809 40.294 38.460 0.042 0.000 1.249 71 Y HN 0.501 nan 8.280 nan 0.000 0.479 72 K N 2.274 122.777 120.400 0.172 0.000 2.334 72 K HA 0.492 4.812 4.320 -0.000 0.000 0.265 72 K C -1.512 175.116 176.600 0.047 0.000 1.039 72 K CA -0.489 55.845 56.287 0.078 0.000 0.920 72 K CB 1.314 33.840 32.500 0.043 0.000 1.160 72 K HN 0.304 nan 8.250 nan 0.000 0.451 73 V N 3.469 123.377 119.914 -0.009 0.000 2.370 73 V HA 0.131 4.251 4.120 -0.000 0.000 0.283 73 V C -0.247 175.774 176.094 -0.121 0.000 1.023 73 V CA -0.949 61.303 62.300 -0.081 0.000 0.857 73 V CB 1.477 33.214 31.823 -0.142 0.000 0.985 73 V HN 0.634 nan 8.190 nan 0.000 0.443 74 D N 5.082 125.416 120.400 -0.110 0.000 2.304 74 D HA 0.604 5.244 4.640 -0.000 0.000 0.250 74 D C 0.017 176.223 176.300 -0.157 0.000 1.107 74 D CA 0.212 54.138 54.000 -0.123 0.000 0.885 74 D CB 1.935 42.684 40.800 -0.086 0.000 1.192 74 D HN 0.591 nan 8.370 nan 0.000 0.436 75 I N -2.490 117.965 120.570 -0.193 0.000 3.354 75 I HA 0.665 4.835 4.170 -0.000 0.000 0.316 75 I C -1.278 174.737 176.117 -0.170 0.000 1.182 75 I CA -1.109 60.070 61.300 -0.202 0.000 0.942 75 I CB 2.102 39.917 38.000 -0.307 0.000 1.299 75 I HN -0.009 nan 8.210 nan 0.000 0.473 76 V N 1.729 121.562 119.914 -0.136 0.000 2.447 76 V HA 0.361 4.481 4.120 -0.000 0.000 0.292 76 V C -1.201 174.854 176.094 -0.065 0.000 1.021 76 V CA -0.257 61.988 62.300 -0.091 0.000 0.850 76 V CB 1.175 32.964 31.823 -0.057 0.000 1.005 76 V HN 0.740 nan 8.190 nan 0.000 0.426 77 D N 3.710 124.080 120.400 -0.049 0.000 2.380 77 D HA 0.491 5.131 4.640 -0.000 0.000 0.230 77 D C 1.082 177.399 176.300 0.028 0.000 1.154 77 D CA 1.612 55.632 54.000 0.032 0.000 0.859 77 D CB 1.414 42.277 40.800 0.106 0.000 1.045 77 D HN 0.809 nan 8.370 nan 0.000 0.495 78 G N 4.108 112.925 108.800 0.028 0.000 3.099 78 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.331 78 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.331 78 G C 0.913 175.815 174.900 0.004 0.000 1.216 78 G CA 0.565 45.675 45.100 0.017 0.000 0.977 78 G HN 0.817 nan 8.290 nan 0.000 0.600 79 G N 0.248 109.048 108.800 0.001 0.000 3.274 79 G HA2 0.468 4.428 3.960 -0.000 0.000 0.250 79 G HA3 0.468 4.428 3.960 -0.000 0.000 0.250 79 G C 0.481 175.374 174.900 -0.011 0.000 1.024 79 G CA 1.085 46.181 45.100 -0.006 0.000 0.840 79 G HN 0.682 nan 8.290 nan 0.000 0.522 80 K N 1.556 121.950 120.400 -0.010 0.000 2.201 80 K HA 0.328 4.648 4.320 -0.000 0.000 0.278 80 K C -0.448 176.129 176.600 -0.038 0.000 1.027 80 K CA -0.335 55.942 56.287 -0.017 0.000 0.909 80 K CB 0.934 33.430 32.500 -0.006 0.000 1.062 80 K HN 0.124 nan 8.250 nan 0.000 0.465 81 E N 3.326 123.500 120.200 -0.044 0.000 2.331 81 E HA 0.156 4.506 4.350 -0.000 0.000 0.272 81 E C -0.812 175.738 176.600 -0.082 0.000 1.036 81 E CA -0.037 56.323 56.400 -0.067 0.000 0.864 81 E CB 1.287 30.955 29.700 -0.054 0.000 1.035 81 E HN 0.352 nan 8.360 nan 0.000 0.408 82 K N 1.135 121.455 120.400 -0.132 0.000 2.512 82 K HA 0.411 4.731 4.320 -0.000 0.000 0.263 82 K C -1.146 175.350 176.600 -0.173 0.000 0.966 82 K CA -0.775 55.419 56.287 -0.155 0.000 0.851 82 K CB 2.349 34.706 32.500 -0.238 0.000 1.395 82 K HN 0.295 nan 8.250 nan 0.000 0.440 83 T N 1.895 116.370 114.554 -0.131 0.000 2.770 83 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 83 T C -0.236 174.399 174.700 -0.108 0.000 0.988 83 T CA -0.537 61.498 62.100 -0.108 0.000 0.957 83 T CB 0.375 69.210 68.868 -0.054 0.000 0.930 83 T HN 0.310 nan 8.240 nan 0.000 0.443 84 I N 4.154 124.645 120.570 -0.131 0.000 2.339 84 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 84 I C -0.255 175.868 176.117 0.011 0.000 0.994 84 I CA -0.970 60.279 61.300 -0.087 0.000 1.191 84 I CB 1.286 39.152 38.000 -0.224 0.000 1.343 84 I HN 0.376 nan 8.210 nan 0.000 0.458 85 I N 7.698 128.314 120.570 0.077 0.000 2.322 85 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 85 I C -0.057 176.165 176.117 0.176 0.000 1.060 85 I CA -0.048 61.318 61.300 0.109 0.000 1.309 85 I CB 0.804 38.861 38.000 0.095 0.000 1.415 85 I HN 0.237 nan 8.210 nan 0.000 0.492 86 V N 6.649 126.687 119.914 0.207 0.000 3.012 86 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 86 V C 0.062 176.346 176.094 0.317 0.000 1.166 86 V CA -0.401 62.075 62.300 0.292 0.000 0.974 86 V CB 2.622 34.678 31.823 0.389 0.000 1.040 86 V HN 0.889 nan 8.190 nan 0.000 0.428 87 T N 3.125 117.884 114.554 0.342 0.000 2.874 87 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 87 T C 1.350 176.250 174.700 0.335 0.000 0.994 87 T CA 0.184 62.484 62.100 0.333 0.000 1.015 87 T CB 1.528 70.540 68.868 0.240 0.000 1.028 87 T HN 1.482 nan 8.240 nan 0.000 0.523 88 A N 1.313 124.355 122.820 0.370 0.000 1.908 88 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 88 A C 2.703 180.392 177.584 0.176 0.000 1.181 88 A CA 2.065 54.308 52.037 0.344 0.000 0.627 88 A CB -1.687 17.577 19.000 0.440 0.000 0.818 88 A HN 1.427 nan 8.150 nan 0.000 0.445 89 A N -0.969 121.869 122.820 0.030 0.000 2.023 89 A HA -0.270 4.050 4.320 -0.000 0.000 0.223 89 A C 1.632 179.040 177.584 -0.292 0.000 1.180 89 A CA 1.947 53.865 52.037 -0.198 0.000 0.659 89 A CB -0.899 17.857 19.000 -0.406 0.000 0.817 89 A HN 0.731 nan 8.150 nan 0.000 0.466 90 H N -1.977 117.177 119.070 0.140 0.000 2.486 90 H HA 0.519 5.075 4.556 -0.000 0.000 0.284 90 H C -0.455 174.983 175.328 0.183 0.000 1.103 90 H CA -0.094 56.048 56.048 0.158 0.000 1.089 90 H CB -0.141 29.720 29.762 0.166 0.000 1.603 90 H HN 0.335 nan 8.280 nan 0.000 0.557 91 L N 1.118 122.447 121.223 0.176 0.000 2.354 91 L HA 0.571 4.911 4.340 -0.000 0.000 0.264 91 L C -0.223 176.717 176.870 0.117 0.000 1.008 91 L CA -1.064 53.803 54.840 0.044 0.000 0.819 91 L CB 2.178 44.068 42.059 -0.282 0.000 1.339 91 L HN -0.086 nan 8.230 nan 0.000 0.420 92 R N 1.361 121.902 120.500 0.068 0.000 2.725 92 R HA 0.502 4.842 4.340 -0.000 0.000 0.277 92 R C -0.978 175.368 176.300 0.077 0.000 0.987 92 R CA -0.941 55.258 56.100 0.165 0.000 0.901 92 R CB 2.103 32.523 30.300 0.201 0.000 1.207 92 R HN 0.553 nan 8.270 nan 0.000 0.463 93 R N 1.306 121.914 120.500 0.180 0.000 2.438 93 R HA 0.092 4.432 4.340 -0.000 0.000 0.287 93 R C 0.224 176.474 176.300 -0.084 0.000 1.077 93 R CA -0.242 55.908 56.100 0.084 0.000 1.034 93 R CB 0.913 31.304 30.300 0.152 0.000 0.993 93 R HN 0.475 nan 8.270 nan 0.000 0.459 94 Q N 2.906 122.554 119.800 -0.254 0.000 2.304 94 Q HA 0.027 4.367 4.340 -0.000 0.000 0.260 94 Q C -0.809 175.148 176.000 -0.071 0.000 0.965 94 Q CA 0.224 55.839 55.803 -0.312 0.000 0.898 94 Q CB 0.606 29.116 28.738 -0.380 0.000 1.196 94 Q HN 0.530 nan 8.270 nan 0.000 0.402 95 E N 0.000 120.210 120.200 0.016 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.418 56.400 0.031 0.000 0.976 95 E CB 0.000 29.706 29.700 0.010 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440