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 2z0b_1_B DATA FIRST_RESID 6 DATA SEQUENCE SGPSQVAFEI RGTLLPGEVF AICGSCDALG NWNPQNAVAL LPEXXXXXSX DATA SEQUENCE LWKATIVLSR GVSVQYRYFK GYFLEPKTIG GPCQVIVHKW ETHXXPRSIT DATA SEQUENCE PLESEIIIDD GQFG 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.003 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.203 63.200 0.005 0.000 0.593 7 G N 2.726 111.527 108.800 0.001 0.000 2.486 7 G HA2 0.590 4.549 3.960 -0.001 0.000 0.272 7 G HA3 0.590 4.549 3.960 -0.001 0.000 0.272 7 G C -2.911 171.988 174.900 -0.001 0.000 1.426 7 G CA -1.090 44.010 45.100 -0.000 0.000 1.058 7 G HN 0.388 nan 8.290 nan 0.000 0.531 8 P HA 0.335 nan 4.420 nan 0.000 0.290 8 P C -0.968 176.326 177.300 -0.009 0.000 1.276 8 P CA -0.367 62.730 63.100 -0.004 0.000 0.808 8 P CB 1.859 33.556 31.700 -0.004 0.000 0.966 9 S N 2.065 117.759 115.700 -0.010 0.000 2.566 9 S HA 0.197 4.666 4.470 -0.001 0.000 0.324 9 S C -0.312 174.271 174.600 -0.028 0.000 1.081 9 S CA -0.569 57.619 58.200 -0.021 0.000 1.105 9 S CB 0.152 63.339 63.200 -0.021 0.000 0.981 9 S HN 0.420 nan 8.310 nan 0.000 0.464 10 Q N 4.684 124.462 119.800 -0.037 0.000 2.369 10 Q HA 0.390 4.729 4.340 -0.001 0.000 0.247 10 Q C -1.221 174.730 176.000 -0.083 0.000 1.083 10 Q CA -0.334 55.444 55.803 -0.043 0.000 0.905 10 Q CB 0.458 29.175 28.738 -0.035 0.000 1.305 10 Q HN 0.563 nan 8.270 nan 0.000 0.465 11 V N 2.978 122.829 119.914 -0.106 0.000 2.370 11 V HA 0.584 4.704 4.120 -0.001 0.000 0.283 11 V C -0.192 175.728 176.094 -0.291 0.000 1.023 11 V CA -0.827 61.317 62.300 -0.260 0.000 0.857 11 V CB 1.358 32.953 31.823 -0.381 0.000 0.985 11 V HN 0.798 nan 8.190 nan 0.000 0.443 12 A N 5.466 128.095 122.820 -0.318 0.000 2.249 12 A HA 0.802 5.121 4.320 -0.001 0.000 0.314 12 A C -0.801 176.606 177.584 -0.294 0.000 1.290 12 A CA -0.256 51.665 52.037 -0.193 0.000 0.893 12 A CB -0.027 18.911 19.000 -0.102 0.000 1.165 12 A HN 0.624 nan 8.150 nan 0.000 0.530 13 F N 1.291 121.235 119.950 -0.010 0.000 2.408 13 F HA 0.465 4.991 4.527 -0.001 0.000 0.344 13 F C 0.727 176.580 175.800 0.090 0.000 1.112 13 F CA 0.154 58.183 58.000 0.048 0.000 1.096 13 F CB 1.622 40.645 39.000 0.038 0.000 1.129 13 F HN 0.584 nan 8.300 nan 0.000 0.486 14 E N 3.663 124.004 120.200 0.235 0.000 2.293 14 E HA 0.730 5.079 4.350 -0.001 0.000 0.270 14 E C -1.223 175.360 176.600 -0.028 0.000 0.879 14 E CA -0.851 55.609 56.400 0.100 0.000 0.756 14 E CB 3.339 33.069 29.700 0.051 0.000 1.208 14 E HN 0.534 nan 8.360 nan 0.000 0.428 15 I N 1.162 121.650 120.570 -0.136 0.000 2.908 15 I HA 0.409 4.578 4.170 -0.001 0.000 0.300 15 I C -1.681 174.306 176.117 -0.218 0.000 1.385 15 I CA -0.627 60.480 61.300 -0.321 0.000 1.004 15 I CB 1.889 39.395 38.000 -0.824 0.000 1.309 15 I HN 0.426 nan 8.210 nan 0.000 0.449 16 R N 2.816 123.204 120.500 -0.187 0.000 2.873 16 R HA 0.964 5.304 4.340 -0.001 0.000 0.264 16 R C -0.659 175.596 176.300 -0.076 0.000 1.026 16 R CA -0.538 55.549 56.100 -0.022 0.000 1.002 16 R CB 1.911 32.243 30.300 0.054 0.000 1.174 16 R HN 0.898 nan 8.270 nan 0.000 0.488 17 G N -0.844 108.067 108.800 0.184 0.000 2.328 17 G HA2 0.219 4.178 3.960 -0.001 0.000 0.299 17 G HA3 0.219 4.178 3.960 -0.001 0.000 0.299 17 G C -1.451 173.659 174.900 0.349 0.000 1.435 17 G CA -0.696 44.582 45.100 0.296 0.000 0.865 17 G HN 0.506 nan 8.290 nan 0.000 0.601 18 T N -0.393 114.291 114.554 0.217 0.000 2.909 18 T HA 0.744 5.094 4.350 -0.001 0.000 0.289 18 T C -0.139 174.518 174.700 -0.072 0.000 1.005 18 T CA -0.162 61.992 62.100 0.090 0.000 1.084 18 T CB 0.310 69.227 68.868 0.082 0.000 0.975 18 T HN 0.590 nan 8.240 nan 0.000 0.509 19 L N 3.624 124.773 121.223 -0.123 0.000 2.424 19 L HA 0.554 4.893 4.340 -0.001 0.000 0.258 19 L C -0.467 176.325 176.870 -0.129 0.000 0.995 19 L CA -1.129 53.552 54.840 -0.265 0.000 0.821 19 L CB 2.082 43.842 42.059 -0.498 0.000 1.383 19 L HN 0.528 nan 8.230 nan 0.000 0.410 20 L N 1.470 122.610 121.223 -0.137 0.000 2.475 20 L HA 0.358 4.697 4.340 -0.001 0.000 0.253 20 L C -2.037 174.827 176.870 -0.010 0.000 1.198 20 L CA -1.647 53.165 54.840 -0.046 0.000 0.814 20 L CB 0.348 42.395 42.059 -0.019 0.000 1.134 20 L HN 0.284 nan 8.230 nan 0.000 0.478 21 P HA 0.002 nan 4.420 nan 0.000 0.260 21 P C 0.618 177.989 177.300 0.118 0.000 1.185 21 P CA 1.026 64.160 63.100 0.057 0.000 0.763 21 P CB 0.419 32.144 31.700 0.041 0.000 0.776 22 G N 1.997 110.857 108.800 0.100 0.000 2.212 22 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.266 22 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.266 22 G C 0.288 175.249 174.900 0.102 0.000 0.978 22 G CA 0.051 45.236 45.100 0.142 0.000 0.632 22 G HN 0.604 nan 8.290 nan 0.000 0.537 23 E N 0.236 120.385 120.200 -0.084 0.000 2.383 23 E HA 0.500 4.849 4.350 -0.001 0.000 0.264 23 E C 0.650 176.922 176.600 -0.546 0.000 1.050 23 E CA 0.058 56.123 56.400 -0.557 0.000 0.896 23 E CB 1.110 30.397 29.700 -0.690 0.000 0.982 23 E HN 0.892 nan 8.360 nan 0.000 0.424 24 V N 0.470 119.969 119.914 -0.691 0.000 3.141 24 V HA 0.589 4.708 4.120 -0.001 0.000 0.312 24 V C -0.970 174.464 176.094 -1.101 0.000 1.157 24 V CA -1.013 60.706 62.300 -0.969 0.000 1.041 24 V CB 1.245 32.806 31.823 -0.437 0.000 1.071 24 V HN 0.499 nan 8.190 nan 0.000 0.441 25 F N 1.201 120.493 119.950 -1.097 0.000 2.397 25 F HA 0.901 5.427 4.527 -0.002 0.000 0.331 25 F C 0.702 176.211 175.800 -0.486 0.000 1.090 25 F CA 0.233 57.788 58.000 -0.742 0.000 1.065 25 F CB 1.661 40.223 39.000 -0.731 0.000 1.184 25 F HN 1.004 nan 8.300 nan 0.000 0.499 26 A N 3.438 126.076 122.820 -0.303 0.000 2.498 26 A HA 0.783 5.102 4.320 -0.001 0.000 0.298 26 A C -1.563 175.825 177.584 -0.326 0.000 1.075 26 A CA -0.713 51.064 52.037 -0.433 0.000 0.714 26 A CB 1.544 20.093 19.000 -0.752 0.000 1.299 26 A HN 0.790 nan 8.150 nan 0.000 0.407 27 I N 0.845 121.288 120.570 -0.211 0.000 2.406 27 I HA 0.607 4.776 4.170 -0.001 0.000 0.290 27 I C -1.112 174.906 176.117 -0.165 0.000 0.999 27 I CA -0.519 60.633 61.300 -0.247 0.000 1.124 27 I CB 1.101 38.850 38.000 -0.419 0.000 1.289 27 I HN 0.743 nan 8.210 nan 0.000 0.441 28 C N 6.124 125.401 119.300 -0.038 0.000 2.626 28 C HA 1.000 5.459 4.460 -0.001 0.000 0.310 28 C C 0.139 174.948 174.990 -0.302 0.000 1.191 28 C CA 0.183 59.235 59.018 0.058 0.000 1.517 28 C CB 0.566 28.636 27.740 0.549 0.000 2.102 28 C HN 1.026 nan 8.230 nan 0.000 0.479 29 G N 1.478 109.882 108.800 -0.659 0.000 2.634 29 G HA2 0.458 4.417 3.960 -0.001 0.000 0.309 29 G HA3 0.458 4.417 3.960 -0.001 0.000 0.309 29 G C 0.039 174.190 174.900 -1.249 0.000 1.299 29 G CA 0.408 44.745 45.100 -1.272 0.000 0.798 29 G HN 1.291 nan 8.290 nan 0.000 0.490 30 S N -1.455 113.724 115.700 -0.868 0.000 2.840 30 S HA 0.366 4.835 4.470 -0.001 0.000 0.235 30 S C 0.692 175.195 174.600 -0.161 0.000 0.968 30 S CA 0.329 58.291 58.200 -0.397 0.000 1.026 30 S CB -1.665 61.547 63.200 0.020 0.000 0.788 30 S HN 1.640 nan 8.310 nan 0.000 0.487 31 C N -1.823 117.366 119.300 -0.184 0.000 3.340 31 C HA 0.623 5.082 4.460 -0.001 0.000 0.333 31 C C 0.937 175.884 174.990 -0.072 0.000 1.464 31 C CA -0.704 58.264 59.018 -0.084 0.000 1.337 31 C CB 0.855 28.561 27.740 -0.056 0.000 1.740 31 C HN 0.183 nan 8.230 nan 0.000 0.450 32 D N 0.719 121.100 120.400 -0.032 0.000 2.123 32 D HA -0.076 4.564 4.640 -0.001 0.000 0.196 32 D C 2.220 178.506 176.300 -0.023 0.000 0.992 32 D CA 2.332 56.322 54.000 -0.017 0.000 0.833 32 D CB -0.473 40.325 40.800 -0.002 0.000 0.954 32 D HN 0.819 nan 8.370 nan 0.000 0.455 33 A N 0.087 122.888 122.820 -0.033 0.000 1.972 33 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 33 A C 2.075 179.622 177.584 -0.062 0.000 1.169 33 A CA 0.824 52.841 52.037 -0.033 0.000 0.635 33 A CB -0.375 18.610 19.000 -0.026 0.000 0.810 33 A HN 0.258 nan 8.150 nan 0.000 0.446 34 L N -1.565 119.592 121.223 -0.110 0.000 2.769 34 L HA 0.306 4.645 4.340 -0.001 0.000 0.240 34 L C 1.421 178.219 176.870 -0.119 0.000 1.163 34 L CA 0.405 55.147 54.840 -0.163 0.000 0.962 34 L CB 0.145 42.029 42.059 -0.293 0.000 1.258 34 L HN 0.535 nan 8.230 nan 0.000 0.513 35 G N 0.517 109.281 108.800 -0.059 0.000 2.143 35 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.249 35 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.249 35 G C 0.359 175.263 174.900 0.007 0.000 0.981 35 G CA 0.174 45.275 45.100 0.003 0.000 0.665 35 G HN 0.590 nan 8.290 nan 0.000 0.528 36 N N -1.906 116.752 118.700 -0.070 0.000 2.725 36 N HA -0.241 4.498 4.740 -0.001 0.000 0.251 36 N C 0.906 176.494 175.510 0.131 0.000 1.031 36 N CA 1.302 54.337 53.050 -0.025 0.000 0.720 36 N CB -1.424 37.093 38.487 0.050 0.000 0.930 36 N HN 1.084 nan 8.380 nan 0.000 0.543 37 W N -3.722 117.637 121.300 0.099 0.000 2.902 37 W HA -0.296 4.364 4.660 -0.001 0.000 0.278 37 W C 0.624 177.235 176.519 0.154 0.000 1.066 37 W CA 0.251 57.671 57.345 0.125 0.000 0.570 37 W CB -1.517 27.969 29.460 0.044 0.000 2.092 37 W HN 0.430 nan 8.180 nan 0.000 1.423 38 N N 1.254 120.128 118.700 0.289 0.000 2.406 38 N HA 0.190 4.930 4.740 -0.001 0.000 0.251 38 N C -1.059 174.588 175.510 0.228 0.000 1.069 38 N CA -1.907 51.273 53.050 0.217 0.000 0.947 38 N CB 1.200 39.770 38.487 0.137 0.000 1.111 38 N HN -0.216 nan 8.380 nan 0.000 0.497 39 P HA -0.108 nan 4.420 nan 0.000 0.220 39 P C 0.884 178.242 177.300 0.097 0.000 1.148 39 P CA 1.024 64.219 63.100 0.157 0.000 0.803 39 P CB 0.390 32.022 31.700 -0.113 0.000 0.782 40 Q N -0.647 119.181 119.800 0.046 0.000 2.291 40 Q HA -0.064 4.275 4.340 -0.001 0.000 0.205 40 Q C 1.040 177.076 176.000 0.060 0.000 0.970 40 Q CA 1.105 56.912 55.803 0.008 0.000 0.876 40 Q CB -0.931 27.813 28.738 0.010 0.000 0.935 40 Q HN 0.534 nan 8.270 nan 0.000 0.455 41 N N -0.261 118.504 118.700 0.108 0.000 2.214 41 N HA 0.262 5.001 4.740 -0.001 0.000 0.214 41 N C -0.215 175.388 175.510 0.155 0.000 1.132 41 N CA -0.290 52.831 53.050 0.118 0.000 0.856 41 N CB 0.721 39.259 38.487 0.086 0.000 1.020 41 N HN 0.044 nan 8.380 nan 0.000 0.509 42 A N 0.734 123.693 122.820 0.232 0.000 2.406 42 A HA 0.306 4.625 4.320 -0.001 0.000 0.243 42 A C 0.254 178.004 177.584 0.276 0.000 1.082 42 A CA 0.014 52.209 52.037 0.263 0.000 0.786 42 A CB 0.479 19.736 19.000 0.429 0.000 1.029 42 A HN 0.013 nan 8.150 nan 0.000 0.495 43 V N 1.507 121.488 119.914 0.112 0.000 2.370 43 V HA 0.497 4.616 4.120 -0.001 0.000 0.279 43 V C 0.791 176.821 176.094 -0.107 0.000 1.029 43 V CA -0.237 62.079 62.300 0.028 0.000 0.870 43 V CB 0.762 32.571 31.823 -0.024 0.000 0.984 43 V HN 1.108 nan 8.190 nan 0.000 0.451 44 A N 5.847 128.441 122.820 -0.378 0.000 2.450 44 A HA 0.593 4.912 4.320 -0.001 0.000 0.255 44 A C -0.334 177.110 177.584 -0.232 0.000 1.096 44 A CA -0.234 51.401 52.037 -0.670 0.000 0.778 44 A CB 0.003 18.207 19.000 -1.327 0.000 1.031 44 A HN 0.682 nan 8.150 nan 0.000 0.494 45 L N 1.850 123.035 121.223 -0.063 0.000 2.436 45 L HA 0.347 4.687 4.340 -0.001 0.000 0.265 45 L C -0.052 177.005 176.870 0.312 0.000 1.168 45 L CA 0.334 55.279 54.840 0.175 0.000 0.815 45 L CB 0.622 42.876 42.059 0.325 0.000 1.109 45 L HN 0.559 nan 8.230 nan 0.000 0.462 46 L N 4.100 125.436 121.223 0.190 0.000 2.317 46 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 46 L C -2.138 174.557 176.870 -0.291 0.000 1.024 46 L CA -1.497 53.340 54.840 -0.005 0.000 0.810 46 L CB 1.071 43.094 42.059 -0.060 0.000 1.240 46 L HN 0.430 nan 8.230 nan 0.000 0.427 47 P HA 0.100 nan 4.420 nan 0.000 0.271 47 P C -0.688 176.294 177.300 -0.530 0.000 1.233 47 P CA -0.128 62.281 63.100 -1.152 0.000 0.764 47 P CB 1.097 32.079 31.700 -1.196 0.000 0.825 57 W N 5.309 126.613 121.300 0.006 0.000 2.632 57 W HA 0.793 5.453 4.660 -0.001 0.000 0.328 57 W C -0.305 176.214 176.519 -0.001 0.000 1.044 57 W CA -0.401 56.960 57.345 0.026 0.000 1.225 57 W CB 1.857 31.393 29.460 0.127 0.000 1.396 57 W HN 0.400 nan 8.180 nan 0.000 0.499 58 K N 1.968 122.479 120.400 0.186 0.000 2.464 58 K HA 0.848 5.167 4.320 -0.001 0.000 0.253 58 K C -1.661 175.013 176.600 0.123 0.000 0.933 58 K CA -0.709 55.655 56.287 0.128 0.000 0.801 58 K CB 2.063 34.592 32.500 0.048 0.000 1.271 58 K HN 0.563 nan 8.250 nan 0.000 0.430 59 A N 2.246 125.153 122.820 0.145 0.000 2.381 59 A HA 0.521 4.840 4.320 -0.001 0.000 0.299 59 A C -1.082 176.576 177.584 0.124 0.000 1.049 59 A CA -0.573 51.535 52.037 0.118 0.000 0.715 59 A CB 1.390 20.462 19.000 0.119 0.000 1.222 59 A HN 0.538 nan 8.150 nan 0.000 0.428 60 T N 3.110 117.703 114.554 0.065 0.000 2.743 60 T HA 0.583 4.932 4.350 -0.001 0.000 0.292 60 T C -0.322 174.408 174.700 0.051 0.000 0.972 60 T CA 0.298 62.423 62.100 0.042 0.000 0.967 60 T CB -0.216 68.655 68.868 0.005 0.000 0.926 60 T HN 0.438 nan 8.240 nan 0.000 0.459 61 I N 2.722 123.339 120.570 0.078 0.000 2.545 61 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 61 I C -0.396 175.750 176.117 0.049 0.000 1.040 61 I CA -1.247 60.098 61.300 0.075 0.000 1.068 61 I CB 2.321 40.393 38.000 0.119 0.000 1.251 61 I HN 0.255 nan 8.210 nan 0.000 0.424 62 V N 6.783 126.712 119.914 0.026 0.000 2.385 62 V HA 0.388 4.507 4.120 -0.001 0.000 0.269 62 V C 0.195 176.299 176.094 0.016 0.000 1.043 62 V CA -0.238 62.069 62.300 0.013 0.000 0.906 62 V CB 0.676 32.502 31.823 0.005 0.000 0.995 62 V HN 0.454 nan 8.190 nan 0.000 0.467 63 L N 2.917 124.150 121.223 0.016 0.000 2.286 63 L HA 0.597 4.936 4.340 -0.001 0.000 0.265 63 L C 0.353 177.229 176.870 0.009 0.000 1.012 63 L CA -0.652 54.198 54.840 0.017 0.000 0.818 63 L CB 2.004 44.084 42.059 0.035 0.000 1.337 63 L HN 0.457 nan 8.230 nan 0.000 0.438 64 S N 0.611 116.318 115.700 0.011 0.000 2.489 64 S HA 0.265 4.735 4.470 -0.001 0.000 0.277 64 S C -0.075 174.531 174.600 0.011 0.000 1.230 64 S CA -0.475 57.730 58.200 0.009 0.000 1.053 64 S CB 0.741 63.947 63.200 0.010 0.000 0.955 64 S HN 0.403 nan 8.310 nan 0.000 0.488 65 R N 1.746 122.250 120.500 0.006 0.000 2.522 65 R HA 0.280 4.619 4.340 -0.001 0.000 0.284 65 R C 1.261 177.567 176.300 0.010 0.000 1.032 65 R CA 1.266 57.369 56.100 0.006 0.000 1.049 65 R CB -0.236 30.064 30.300 0.001 0.000 0.956 65 R HN 0.997 nan 8.270 nan 0.000 0.422 66 G N 2.411 111.219 108.800 0.014 0.000 2.199 66 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 66 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 66 G C -0.202 174.711 174.900 0.023 0.000 0.982 66 G CA 0.132 45.242 45.100 0.017 0.000 0.632 66 G HN 0.530 nan 8.290 nan 0.000 0.529 67 V N 1.662 121.591 119.914 0.025 0.000 2.383 67 V HA 0.643 4.762 4.120 -0.001 0.000 0.275 67 V C 0.992 177.112 176.094 0.043 0.000 1.036 67 V CA 0.152 62.471 62.300 0.030 0.000 0.889 67 V CB 1.549 33.388 31.823 0.026 0.000 0.985 67 V HN 0.537 nan 8.190 nan 0.000 0.459 68 S N 4.723 120.452 115.700 0.048 0.000 2.516 68 S HA 0.403 4.872 4.470 -0.001 0.000 0.282 68 S C -0.483 174.161 174.600 0.073 0.000 1.286 68 S CA -0.269 57.970 58.200 0.064 0.000 1.066 68 S CB 0.366 63.602 63.200 0.060 0.000 0.884 68 S HN 0.527 nan 8.310 nan 0.000 0.491 69 V N 5.670 125.643 119.914 0.098 0.000 2.588 69 V HA 0.416 4.535 4.120 -0.001 0.000 0.304 69 V C -0.757 175.434 176.094 0.163 0.000 1.042 69 V CA -0.841 61.518 62.300 0.098 0.000 0.877 69 V CB 2.078 33.942 31.823 0.067 0.000 0.996 69 V HN 0.836 nan 8.190 nan 0.000 0.425 70 Q N 3.750 123.636 119.800 0.143 0.000 2.245 70 Q HA 0.748 5.088 4.340 -0.001 0.000 0.256 70 Q C -1.020 175.044 176.000 0.106 0.000 0.942 70 Q CA -0.399 55.516 55.803 0.187 0.000 0.896 70 Q CB 1.882 30.802 28.738 0.303 0.000 1.272 70 Q HN 0.781 nan 8.270 nan 0.000 0.442 71 Y N -1.922 118.353 120.300 -0.041 0.000 2.609 71 Y HA 0.816 5.365 4.550 -0.001 0.000 0.336 71 Y C -1.199 174.690 175.900 -0.018 0.000 1.129 71 Y CA -1.308 56.642 58.100 -0.250 0.000 1.040 71 Y CB 1.611 39.784 38.460 -0.478 0.000 1.310 71 Y HN 0.484 nan 8.280 nan 0.000 0.460 72 R N 0.949 121.538 120.500 0.149 0.000 2.774 72 R HA 0.501 4.840 4.340 -0.001 0.000 0.272 72 R C -2.039 174.410 176.300 0.248 0.000 1.000 72 R CA -1.114 55.130 56.100 0.239 0.000 0.906 72 R CB 2.337 32.974 30.300 0.562 0.000 1.227 72 R HN 0.714 nan 8.270 nan 0.000 0.468 73 Y N 1.215 121.745 120.300 0.383 0.000 2.387 73 Y HA 0.501 5.051 4.550 -0.001 0.000 0.330 73 Y C 0.013 176.213 175.900 0.501 0.000 1.133 73 Y CA -0.532 57.761 58.100 0.322 0.000 1.152 73 Y CB 1.108 39.742 38.460 0.290 0.000 1.215 73 Y HN 0.470 nan 8.280 nan 0.000 0.466 74 F N -0.494 119.673 119.950 0.361 0.000 2.620 74 F HA 0.795 5.321 4.527 -0.001 0.000 0.320 74 F C -1.395 174.451 175.800 0.077 0.000 1.069 74 F CA -1.716 56.362 58.000 0.130 0.000 0.953 74 F CB 1.542 40.076 39.000 -0.777 0.000 1.322 74 F HN 0.362 nan 8.300 nan 0.000 0.479 75 K N 1.131 121.631 120.400 0.167 0.000 2.164 75 K HA 0.947 5.266 4.320 -0.001 0.000 0.258 75 K C -0.499 176.109 176.600 0.012 0.000 0.951 75 K CA -0.667 55.493 56.287 -0.212 0.000 0.844 75 K CB 1.881 34.079 32.500 -0.503 0.000 1.099 75 K HN 1.194 nan 8.250 nan 0.000 0.435 76 G N 1.210 109.895 108.800 -0.191 0.000 2.428 76 G HA2 0.297 4.257 3.960 -0.001 0.000 0.305 76 G HA3 0.297 4.257 3.960 -0.001 0.000 0.305 76 G C -2.085 172.556 174.900 -0.432 0.000 1.260 76 G CA -0.903 44.092 45.100 -0.176 0.000 0.853 76 G HN 0.463 nan 8.290 nan 0.000 0.480 77 Y N -0.659 119.698 120.300 0.096 0.000 2.409 77 Y HA 0.676 5.225 4.550 -0.001 0.000 0.343 77 Y C -0.645 175.316 175.900 0.102 0.000 0.973 77 Y CA -0.671 57.495 58.100 0.111 0.000 1.064 77 Y CB 2.223 40.694 38.460 0.018 0.000 1.207 77 Y HN 0.361 nan 8.280 nan 0.000 0.452 78 F N 4.186 124.218 119.950 0.137 0.000 2.361 78 F HA 0.476 5.002 4.527 -0.001 0.000 0.364 78 F C -0.405 175.453 175.800 0.095 0.000 1.117 78 F CA -0.669 57.392 58.000 0.101 0.000 1.071 78 F CB 0.710 39.749 39.000 0.066 0.000 1.188 78 F HN 0.195 nan 8.300 nan 0.000 0.464 79 L N 2.461 123.778 121.223 0.158 0.000 2.357 79 L HA 0.392 4.731 4.340 -0.001 0.000 0.273 79 L C 0.235 177.162 176.870 0.095 0.000 1.080 79 L CA -0.961 53.943 54.840 0.107 0.000 0.803 79 L CB 1.047 43.134 42.059 0.047 0.000 1.174 79 L HN 0.457 nan 8.230 nan 0.000 0.443 80 E N 3.072 123.318 120.200 0.076 0.000 2.415 80 E HA 0.120 4.469 4.350 -0.001 0.000 0.262 80 E C -2.279 174.346 176.600 0.043 0.000 1.038 80 E CA -1.081 55.355 56.400 0.060 0.000 0.921 80 E CB 0.436 30.163 29.700 0.046 0.000 0.950 80 E HN 0.200 nan 8.360 nan 0.000 0.438 81 P HA -0.056 nan 4.420 nan 0.000 0.264 81 P C -0.144 177.168 177.300 0.020 0.000 1.183 81 P CA 0.281 63.398 63.100 0.029 0.000 0.763 81 P CB 0.603 32.320 31.700 0.028 0.000 0.807 82 K N 1.494 121.903 120.400 0.014 0.000 2.103 82 K HA -0.027 4.292 4.320 -0.001 0.000 0.204 82 K C 0.568 177.173 176.600 0.008 0.000 1.052 82 K CA 1.100 57.391 56.287 0.008 0.000 0.945 82 K CB 0.011 32.513 32.500 0.003 0.000 0.722 82 K HN 0.656 nan 8.250 nan 0.000 0.443 83 T N -0.865 113.694 114.554 0.009 0.000 2.945 83 T HA 0.368 4.717 4.350 -0.001 0.000 0.286 83 T C 0.251 174.958 174.700 0.012 0.000 1.025 83 T CA -1.055 61.051 62.100 0.009 0.000 1.039 83 T CB 1.205 70.078 68.868 0.008 0.000 1.068 83 T HN -0.099 nan 8.240 nan 0.000 0.497 84 I N 2.207 122.784 120.570 0.011 0.000 2.752 84 I HA 0.237 4.406 4.170 -0.001 0.000 0.286 84 I C 1.770 177.895 176.117 0.014 0.000 1.180 84 I CA 1.218 62.525 61.300 0.012 0.000 1.404 84 I CB -0.736 37.270 38.000 0.010 0.000 1.389 84 I HN 1.236 nan 8.210 nan 0.000 0.549 85 G N 4.585 113.395 108.800 0.017 0.000 2.179 85 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.260 85 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.260 85 G C 0.704 175.616 174.900 0.021 0.000 0.977 85 G CA 0.053 45.164 45.100 0.018 0.000 0.641 85 G HN 1.013 nan 8.290 nan 0.000 0.533 86 G N 0.445 109.257 108.800 0.020 0.000 2.684 86 G HA2 0.543 4.502 3.960 -0.001 0.000 0.255 86 G HA3 0.543 4.502 3.960 -0.001 0.000 0.255 86 G C -1.206 173.710 174.900 0.027 0.000 1.219 86 G CA -0.002 45.111 45.100 0.021 0.000 0.901 86 G HN 0.380 nan 8.290 nan 0.000 0.548 87 P HA 0.213 nan 4.420 nan 0.000 0.276 87 P C -0.011 177.313 177.300 0.039 0.000 1.244 87 P CA -0.569 62.553 63.100 0.035 0.000 0.801 87 P CB 1.099 32.817 31.700 0.030 0.000 1.006 88 C N 2.596 121.931 119.300 0.059 0.000 2.648 88 C HA 0.122 4.581 4.460 -0.001 0.000 0.415 88 C C 0.648 175.652 174.990 0.023 0.000 1.366 88 C CA -0.005 59.056 59.018 0.071 0.000 1.756 88 C CB -1.581 26.246 27.740 0.145 0.000 2.549 88 C HN 0.601 nan 8.230 nan 0.000 0.597 89 Q N 4.071 123.872 119.800 0.001 0.000 2.243 89 Q HA 0.580 4.919 4.340 -0.001 0.000 0.252 89 Q C -1.052 174.874 176.000 -0.122 0.000 0.909 89 Q CA -0.458 55.319 55.803 -0.044 0.000 0.922 89 Q CB 1.278 30.000 28.738 -0.025 0.000 1.215 89 Q HN 0.768 nan 8.270 nan 0.000 0.427 90 V N 5.804 125.598 119.914 -0.199 0.000 2.435 90 V HA 0.425 4.544 4.120 -0.001 0.000 0.290 90 V C -0.187 175.797 176.094 -0.185 0.000 1.030 90 V CA -0.582 61.503 62.300 -0.358 0.000 0.881 90 V CB 1.525 33.032 31.823 -0.527 0.000 0.983 90 V HN 0.722 nan 8.190 nan 0.000 0.445 91 I N 4.830 125.340 120.570 -0.100 0.000 2.382 91 I HA 0.334 4.504 4.170 -0.001 0.000 0.285 91 I C -0.348 175.769 176.117 -0.001 0.000 1.007 91 I CA -0.726 60.568 61.300 -0.010 0.000 1.142 91 I CB 1.899 39.948 38.000 0.081 0.000 1.289 91 I HN 0.289 nan 8.210 nan 0.000 0.453 92 V N 6.206 126.029 119.914 -0.152 0.000 2.470 92 V HA 0.017 4.136 4.120 -0.001 0.000 0.276 92 V C 1.117 177.203 176.094 -0.013 0.000 1.040 92 V CA 0.090 62.217 62.300 -0.289 0.000 1.008 92 V CB 0.757 32.205 31.823 -0.625 0.000 0.990 92 V HN 0.774 nan 8.190 nan 0.000 0.477 93 H N 5.411 124.454 119.070 -0.045 0.000 2.300 93 H HA 0.274 4.829 4.556 -0.001 0.000 0.312 93 H C 0.296 175.648 175.328 0.041 0.000 1.057 93 H CA 0.504 56.570 56.048 0.030 0.000 1.380 93 H CB 0.640 30.419 29.762 0.028 0.000 1.424 93 H HN 0.507 nan 8.280 nan 0.000 0.534 94 K N 0.063 120.396 120.400 -0.111 0.000 2.525 94 K HA 0.100 4.419 4.320 -0.001 0.000 0.254 94 K C -1.864 174.865 176.600 0.216 0.000 0.934 94 K CA -0.596 55.681 56.287 -0.016 0.000 0.802 94 K CB 1.994 34.428 32.500 -0.110 0.000 1.295 94 K HN 0.110 nan 8.250 nan 0.000 0.433 95 W N 2.747 124.187 121.300 0.235 0.000 2.215 95 W HA 0.112 4.772 4.660 -0.001 0.000 0.342 95 W C 0.849 177.508 176.519 0.235 0.000 1.237 95 W CA -0.177 57.363 57.345 0.325 0.000 1.283 95 W CB 0.518 30.084 29.460 0.177 0.000 1.131 95 W HN 0.548 nan 8.180 nan 0.000 0.606 96 E N -0.429 119.953 120.200 0.303 0.000 2.404 96 E HA 0.012 4.361 4.350 -0.001 0.000 0.261 96 E C 0.467 177.054 176.600 -0.022 0.000 1.074 96 E CA -0.140 56.059 56.400 -0.335 0.000 0.917 96 E CB 1.099 30.367 29.700 -0.720 0.000 0.965 96 E HN 0.373 nan 8.360 nan 0.000 0.433 97 T N 1.061 115.572 114.554 -0.072 0.000 3.272 97 T HA -0.015 4.334 4.350 -0.001 0.000 0.250 97 T C 0.288 174.984 174.700 -0.007 0.000 1.082 97 T CA 0.016 62.112 62.100 -0.007 0.000 0.968 97 T CB -0.773 68.094 68.868 -0.003 0.000 1.015 97 T HN 0.545 nan 8.240 nan 0.000 0.563 102 R N 0.451 120.767 120.500 -0.307 0.000 2.543 102 R HA 0.808 5.148 4.340 -0.001 0.000 0.268 102 R C 0.050 176.100 176.300 -0.417 0.000 1.067 102 R CA -0.501 55.282 56.100 -0.528 0.000 1.142 102 R CB 1.088 30.724 30.300 -1.106 0.000 1.110 102 R HN 0.704 nan 8.270 nan 0.000 0.549 103 S N 0.726 116.329 115.700 -0.162 0.000 2.556 103 S HA 0.650 5.119 4.470 -0.001 0.000 0.271 103 S C -0.819 173.927 174.600 0.243 0.000 1.135 103 S CA -0.928 57.325 58.200 0.088 0.000 0.858 103 S CB 1.631 64.877 63.200 0.075 0.000 1.114 103 S HN 0.631 nan 8.310 nan 0.000 0.468 104 I N 1.222 121.966 120.570 0.289 0.000 2.644 104 I HA 0.525 4.694 4.170 -0.001 0.000 0.291 104 I C -1.589 174.615 176.117 0.144 0.000 1.180 104 I CA -0.308 61.134 61.300 0.236 0.000 1.040 104 I CB 2.244 40.429 38.000 0.308 0.000 1.255 104 I HN 0.818 nan 8.210 nan 0.000 0.422 105 T N 7.981 122.591 114.554 0.095 0.000 3.053 105 T HA 0.383 4.732 4.350 -0.001 0.000 0.363 105 T C -2.555 172.169 174.700 0.040 0.000 1.239 105 T CA -1.044 61.094 62.100 0.063 0.000 1.071 105 T CB 0.538 69.438 68.868 0.052 0.000 1.089 105 T HN 0.395 nan 8.240 nan 0.000 0.527 106 P HA 0.182 nan 4.420 nan 0.000 0.264 106 P C -0.088 177.215 177.300 0.004 0.000 1.193 106 P CA -0.075 63.028 63.100 0.005 0.000 0.763 106 P CB 0.979 32.677 31.700 -0.002 0.000 0.810 107 L N 1.933 123.154 121.223 -0.003 0.000 3.135 107 L HA 0.245 4.584 4.340 -0.001 0.000 0.279 107 L C 1.039 177.904 176.870 -0.008 0.000 1.200 107 L CA -0.014 54.825 54.840 -0.001 0.000 1.016 107 L CB 0.139 42.199 42.059 0.003 0.000 1.391 107 L HN 0.459 nan 8.230 nan 0.000 0.588 108 E N -1.693 118.498 120.200 -0.015 0.000 2.446 108 E HA 0.303 4.652 4.350 -0.001 0.000 0.276 108 E C 0.259 176.845 176.600 -0.024 0.000 0.969 108 E CA -0.078 56.311 56.400 -0.019 0.000 0.800 108 E CB 1.273 30.961 29.700 -0.021 0.000 1.341 108 E HN -0.052 nan 8.360 nan 0.000 0.460 109 S N 0.660 116.347 115.700 -0.022 0.000 2.382 109 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 109 S C 0.317 174.896 174.600 -0.034 0.000 1.027 109 S CA 0.861 59.047 58.200 -0.024 0.000 0.991 109 S CB -0.451 62.738 63.200 -0.019 0.000 0.823 109 S HN 0.542 nan 8.310 nan 0.000 0.469 110 E N 0.301 120.477 120.200 -0.040 0.000 2.246 110 E HA 0.677 5.026 4.350 -0.001 0.000 0.266 110 E C -1.366 175.193 176.600 -0.068 0.000 0.880 110 E CA -0.439 55.929 56.400 -0.054 0.000 0.762 110 E CB 2.119 31.792 29.700 -0.045 0.000 1.180 110 E HN 0.339 nan 8.360 nan 0.000 0.416 111 I N 3.091 123.600 120.570 -0.101 0.000 2.686 111 I HA 0.472 4.641 4.170 -0.001 0.000 0.295 111 I C -0.704 175.311 176.117 -0.170 0.000 1.114 111 I CA -0.904 60.320 61.300 -0.126 0.000 1.038 111 I CB 2.048 39.960 38.000 -0.147 0.000 1.238 111 I HN 0.377 nan 8.210 nan 0.000 0.420 112 I N 5.926 126.411 120.570 -0.142 0.000 2.382 112 I HA 0.391 4.560 4.170 -0.001 0.000 0.286 112 I C -0.724 175.310 176.117 -0.138 0.000 1.002 112 I CA -0.590 60.623 61.300 -0.144 0.000 1.135 112 I CB 1.580 39.531 38.000 -0.083 0.000 1.288 112 I HN 0.259 nan 8.210 nan 0.000 0.448 113 I N 5.119 125.571 120.570 -0.196 0.000 2.339 113 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 113 I C -0.400 175.730 176.117 0.020 0.000 0.994 113 I CA -0.203 61.037 61.300 -0.100 0.000 1.191 113 I CB 1.416 39.306 38.000 -0.183 0.000 1.343 113 I HN 0.505 nan 8.210 nan 0.000 0.458 114 D N 5.648 126.075 120.400 0.046 0.000 2.441 114 D HA 0.223 4.862 4.640 -0.001 0.000 0.231 114 D C 0.088 176.438 176.300 0.084 0.000 1.073 114 D CA -0.208 53.825 54.000 0.055 0.000 0.850 114 D CB 1.205 42.020 40.800 0.025 0.000 1.062 114 D HN 0.321 nan 8.370 nan 0.000 0.524 115 D N 2.851 123.316 120.400 0.108 0.000 2.336 115 D HA 0.199 4.838 4.640 -0.001 0.000 0.228 115 D C 1.442 177.752 176.300 0.016 0.000 1.120 115 D CA 0.350 54.416 54.000 0.109 0.000 0.839 115 D CB 0.417 41.373 40.800 0.260 0.000 0.932 115 D HN 0.725 nan 8.370 nan 0.000 0.509 116 G N 1.105 109.905 108.800 -0.001 0.000 2.543 116 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.286 116 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.286 116 G C -0.012 174.863 174.900 -0.042 0.000 1.153 116 G CA -0.298 44.797 45.100 -0.008 0.000 0.968 116 G HN 0.237 nan 8.290 nan 0.000 0.544 117 Q N -0.109 119.679 119.800 -0.021 0.000 2.274 117 Q HA 0.585 4.924 4.340 -0.001 0.000 0.260 117 Q C -0.632 175.358 176.000 -0.016 0.000 0.974 117 Q CA -0.768 55.028 55.803 -0.011 0.000 0.876 117 Q CB 1.840 30.598 28.738 0.034 0.000 1.297 117 Q HN 0.493 nan 8.270 nan 0.000 0.446 118 F N 1.324 121.156 119.950 -0.197 0.000 2.541 118 F HA 0.314 4.840 4.527 -0.001 0.000 0.378 118 F C 0.826 176.622 175.800 -0.007 0.000 1.068 118 F CA 0.195 58.086 58.000 -0.181 0.000 1.199 118 F CB 0.537 39.340 39.000 -0.328 0.000 1.091 118 F HN 0.561 nan 8.300 nan 0.000 0.555 119 G N 0.000 108.575 108.800 -0.374 0.000 5.446 119 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 119 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 119 G CA 0.000 44.986 45.100 -0.189 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925