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 3o2i_1_A DATA FIRST_RESID 5 DATA SEQUENCE DXHIYELVSR DRTHPVRIYL LHSEYWTEDE FYNLLLEAFQ RSSASDWHLQ DATA SEQUENCE ILEVSKYLVT AHGFVEAGGL QEIGFPGELS KTEVRRRINA FLG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.268 176.300 -0.053 0.000 2.045 5 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 5 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 8 I N 2.566 123.124 120.570 -0.021 0.000 2.359 8 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 8 I C -0.781 175.096 176.117 -0.401 0.000 0.987 8 I CA -0.499 60.779 61.300 -0.037 0.000 1.225 8 I CB 0.780 38.809 38.000 0.048 0.000 1.366 8 I HN 0.306 nan 8.210 nan 0.000 0.466 9 Y N 4.345 124.704 120.300 0.098 0.000 2.338 9 Y HA 0.377 4.927 4.550 -0.000 0.000 0.328 9 Y C -0.042 175.887 175.900 0.049 0.000 0.965 9 Y CA -0.667 57.376 58.100 -0.096 0.000 1.208 9 Y CB 1.413 39.558 38.460 -0.526 0.000 1.132 9 Y HN 0.494 nan 8.280 nan 0.000 0.469 10 E N 4.563 124.883 120.200 0.201 0.000 2.166 10 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 10 E C -1.612 175.064 176.600 0.126 0.000 0.941 10 E CA -0.635 55.794 56.400 0.050 0.000 0.784 10 E CB 1.054 30.712 29.700 -0.070 0.000 1.115 10 E HN 0.672 nan 8.360 nan 0.000 0.399 11 L N 4.266 125.517 121.223 0.047 0.000 2.307 11 L HA 0.486 4.825 4.340 -0.000 0.000 0.284 11 L C -0.794 176.112 176.870 0.060 0.000 1.023 11 L CA -0.956 53.952 54.840 0.112 0.000 0.810 11 L CB 1.790 43.926 42.059 0.129 0.000 1.231 11 L HN 0.328 nan 8.230 nan 0.000 0.423 12 V N 1.606 121.617 119.914 0.163 0.000 2.604 12 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 12 V C -0.175 176.140 176.094 0.369 0.000 1.043 12 V CA -0.536 61.855 62.300 0.151 0.000 0.888 12 V CB 1.926 33.802 31.823 0.088 0.000 0.995 12 V HN 0.750 nan 8.190 nan 0.000 0.429 13 S N 5.145 121.002 115.700 0.261 0.000 2.594 13 S HA 0.518 4.988 4.470 -0.000 0.000 0.322 13 S C -0.188 174.542 174.600 0.216 0.000 1.085 13 S CA -0.798 57.609 58.200 0.344 0.000 1.116 13 S CB 0.281 63.532 63.200 0.086 0.000 0.979 13 S HN 0.690 nan 8.310 nan 0.000 0.465 14 R N 2.990 123.620 120.500 0.216 0.000 2.441 14 R HA 0.487 4.827 4.340 -0.000 0.000 0.284 14 R C -0.910 175.452 176.300 0.103 0.000 1.070 14 R CA -0.428 55.745 56.100 0.123 0.000 1.047 14 R CB 0.757 31.110 30.300 0.089 0.000 1.016 14 R HN 0.635 nan 8.270 nan 0.000 0.477 15 D N -0.477 119.958 120.400 0.059 0.000 2.623 15 D HA 0.174 4.814 4.640 -0.000 0.000 0.241 15 D C 0.350 176.641 176.300 -0.015 0.000 1.241 15 D CA -0.669 53.347 54.000 0.026 0.000 0.788 15 D CB 1.438 42.257 40.800 0.031 0.000 1.413 15 D HN 0.243 nan 8.370 nan 0.000 0.429 16 R N -0.378 120.096 120.500 -0.043 0.000 2.120 16 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 16 R C 1.140 177.368 176.300 -0.120 0.000 1.123 16 R CA 2.197 58.257 56.100 -0.066 0.000 0.975 16 R CB 0.019 30.279 30.300 -0.066 0.000 0.866 16 R HN 0.644 nan 8.270 nan 0.000 0.446 17 T N -4.805 109.616 114.554 -0.222 0.000 3.115 17 T HA 0.076 4.426 4.350 -0.000 0.000 0.256 17 T C 0.447 174.884 174.700 -0.440 0.000 0.970 17 T CA -0.221 61.636 62.100 -0.405 0.000 1.010 17 T CB 0.174 68.644 68.868 -0.663 0.000 1.151 17 T HN 0.235 nan 8.240 nan 0.000 0.479 18 H N 3.384 122.450 119.070 -0.007 0.000 2.328 18 H HA 0.457 5.013 4.556 -0.000 0.000 0.230 18 H C -2.732 172.601 175.328 0.008 0.000 1.481 18 H CA -1.962 54.084 56.048 -0.002 0.000 1.306 18 H CB 0.296 30.049 29.762 -0.015 0.000 1.531 18 H HN 0.318 nan 8.280 nan 0.000 0.533 19 P HA 0.013 nan 4.420 nan 0.000 0.269 19 P C -0.193 177.154 177.300 0.078 0.000 1.215 19 P CA -0.109 63.036 63.100 0.076 0.000 0.780 19 P CB 1.837 33.571 31.700 0.056 0.000 0.898 20 V N 4.106 124.058 119.914 0.064 0.000 2.525 20 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 20 V C 0.288 176.387 176.094 0.009 0.000 1.034 20 V CA -0.607 61.714 62.300 0.035 0.000 0.863 20 V CB 1.730 33.557 31.823 0.007 0.000 0.999 20 V HN 0.484 nan 8.190 nan 0.000 0.423 21 R N 5.339 125.833 120.500 -0.011 0.000 2.445 21 R HA 0.701 5.041 4.340 -0.000 0.000 0.308 21 R C -1.288 174.904 176.300 -0.179 0.000 0.961 21 R CA -0.744 55.278 56.100 -0.130 0.000 0.862 21 R CB 2.066 32.281 30.300 -0.143 0.000 1.144 21 R HN 0.442 nan 8.270 nan 0.000 0.447 22 I N 3.709 124.119 120.570 -0.265 0.000 2.436 22 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 22 I C -0.773 175.184 176.117 -0.267 0.000 1.010 22 I CA -0.977 60.231 61.300 -0.153 0.000 1.098 22 I CB 1.384 39.345 38.000 -0.065 0.000 1.266 22 I HN 0.562 nan 8.210 nan 0.000 0.434 23 Y N 6.015 126.363 120.300 0.079 0.000 2.328 23 Y HA 0.569 5.119 4.550 -0.000 0.000 0.337 23 Y C 0.009 175.979 175.900 0.117 0.000 0.966 23 Y CA -0.558 57.599 58.100 0.095 0.000 1.136 23 Y CB 1.633 40.137 38.460 0.073 0.000 1.170 23 Y HN 0.310 nan 8.280 nan 0.000 0.470 24 L N 4.866 126.259 121.223 0.283 0.000 2.334 24 L HA 0.606 4.946 4.340 -0.000 0.000 0.276 24 L C -0.745 176.370 176.870 0.407 0.000 1.014 24 L CA -0.849 54.181 54.840 0.317 0.000 0.815 24 L CB 1.814 44.042 42.059 0.281 0.000 1.268 24 L HN 0.491 nan 8.230 nan 0.000 0.428 25 L N 2.388 123.825 121.223 0.357 0.000 2.334 25 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 25 L C -0.596 176.443 176.870 0.281 0.000 1.013 25 L CA -0.682 54.340 54.840 0.302 0.000 0.816 25 L CB 1.747 43.902 42.059 0.160 0.000 1.278 25 L HN 0.544 nan 8.230 nan 0.000 0.431 26 H N 0.336 119.515 119.070 0.180 0.000 2.930 26 H HA 0.249 4.805 4.556 -0.000 0.000 0.371 26 H C -0.008 175.395 175.328 0.125 0.000 1.169 26 H CA -0.408 55.627 56.048 -0.022 0.000 1.157 26 H CB 2.548 32.091 29.762 -0.364 0.000 1.789 26 H HN 0.596 nan 8.280 nan 0.000 0.547 27 S N 1.846 117.580 115.700 0.057 0.000 2.402 27 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 27 S C 0.391 175.203 174.600 0.354 0.000 1.021 27 S CA 0.790 59.086 58.200 0.159 0.000 0.974 27 S CB 0.162 63.369 63.200 0.012 0.000 0.800 27 S HN 0.469 nan 8.310 nan 0.000 0.484 28 E N 0.275 120.796 120.200 0.536 0.000 2.212 28 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 28 E C -1.080 175.514 176.600 -0.009 0.000 0.956 28 E CA -0.695 55.789 56.400 0.141 0.000 0.825 28 E CB 0.989 30.577 29.700 -0.186 0.000 1.167 28 E HN 0.336 nan 8.360 nan 0.000 0.400 29 Y N 1.114 121.193 120.300 -0.368 0.000 2.327 29 Y HA 0.303 4.853 4.550 -0.000 0.000 0.336 29 Y C -1.295 174.376 175.900 -0.381 0.000 1.035 29 Y CA -0.688 57.127 58.100 -0.474 0.000 1.165 29 Y CB 0.606 38.686 38.460 -0.633 0.000 1.181 29 Y HN 0.397 nan 8.280 nan 0.000 0.494 30 W N 5.068 125.902 121.300 -0.776 0.000 2.632 30 W HA 0.454 5.114 4.660 -0.000 0.000 0.328 30 W C -0.105 175.880 176.519 -0.890 0.000 1.044 30 W CA -0.895 56.031 57.345 -0.698 0.000 1.225 30 W CB 1.272 30.398 29.460 -0.558 0.000 1.396 30 W HN 0.708 nan 8.180 nan 0.000 0.499 31 T N -1.308 113.024 114.554 -0.370 0.000 2.802 31 T HA 0.019 4.369 4.350 -0.000 0.000 0.305 31 T C 1.116 175.864 174.700 0.080 0.000 1.053 31 T CA -0.288 61.734 62.100 -0.129 0.000 1.058 31 T CB 1.110 70.012 68.868 0.056 0.000 0.988 31 T HN 0.476 nan 8.240 nan 0.000 0.539 32 E N 0.857 121.147 120.200 0.149 0.000 2.070 32 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 32 E C 1.818 178.539 176.600 0.201 0.000 1.004 32 E CA 1.576 58.085 56.400 0.181 0.000 0.805 32 E CB -0.385 29.425 29.700 0.182 0.000 0.744 32 E HN 0.692 nan 8.360 nan 0.000 0.451 33 D N 0.598 121.126 120.400 0.213 0.000 2.104 33 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 33 D C 1.899 178.307 176.300 0.179 0.000 0.994 33 D CA 0.987 55.116 54.000 0.216 0.000 0.830 33 D CB -0.219 40.662 40.800 0.135 0.000 0.959 33 D HN 0.311 nan 8.370 nan 0.000 0.452 34 E N -0.564 119.733 120.200 0.162 0.000 2.110 34 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 34 E C 1.894 178.578 176.600 0.141 0.000 0.988 34 E CA 0.381 56.892 56.400 0.186 0.000 0.804 34 E CB -0.140 29.727 29.700 0.278 0.000 0.745 34 E HN 0.188 nan 8.360 nan 0.000 0.458 35 F N 0.628 120.511 119.950 -0.111 0.000 2.102 35 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 35 F C 1.768 177.386 175.800 -0.305 0.000 1.105 35 F CA 1.264 59.073 58.000 -0.318 0.000 1.239 35 F CB -0.730 38.110 39.000 -0.266 0.000 0.991 35 F HN 0.012 nan 8.300 nan 0.000 0.474 36 Y N 0.817 121.032 120.300 -0.141 0.000 2.128 36 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 36 Y C 2.570 178.332 175.900 -0.229 0.000 1.154 36 Y CA 1.854 59.790 58.100 -0.272 0.000 1.149 36 Y CB -1.249 37.091 38.460 -0.200 0.000 0.976 36 Y HN 0.079 nan 8.280 nan 0.000 0.505 37 N N 0.134 118.855 118.700 0.034 0.000 2.205 37 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 37 N C 1.896 177.353 175.510 -0.089 0.000 1.015 37 N CA 1.042 54.078 53.050 -0.022 0.000 0.862 37 N CB -0.473 38.031 38.487 0.028 0.000 0.986 37 N HN 0.358 nan 8.380 nan 0.000 0.429 38 L N 0.052 121.195 121.223 -0.134 0.000 2.083 38 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 38 L C 1.915 178.671 176.870 -0.190 0.000 1.083 38 L CA 0.607 55.325 54.840 -0.204 0.000 0.752 38 L CB -0.280 41.553 42.059 -0.377 0.000 0.899 38 L HN 0.103 nan 8.230 nan 0.000 0.433 39 L N -0.568 120.486 121.223 -0.281 0.000 2.046 39 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 39 L C 2.380 178.831 176.870 -0.698 0.000 1.077 39 L CA 1.675 56.235 54.840 -0.466 0.000 0.747 39 L CB -0.697 41.040 42.059 -0.537 0.000 0.896 39 L HN 0.146 nan 8.230 nan 0.000 0.432 40 L N -1.069 119.856 121.223 -0.498 0.000 2.046 40 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 40 L C 2.543 179.313 176.870 -0.166 0.000 1.077 40 L CA 1.354 55.994 54.840 -0.334 0.000 0.747 40 L CB -0.567 41.397 42.059 -0.159 0.000 0.896 40 L HN 0.393 nan 8.230 nan 0.000 0.432 41 E N 0.289 120.409 120.200 -0.134 0.000 2.058 41 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 41 E C 2.237 178.670 176.600 -0.279 0.000 0.997 41 E CA 1.351 57.706 56.400 -0.075 0.000 0.801 41 E CB -0.023 29.727 29.700 0.083 0.000 0.746 41 E HN 0.476 nan 8.360 nan 0.000 0.450 42 A N 0.492 123.072 122.820 -0.400 0.000 1.972 42 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 42 A C 1.855 179.354 177.584 -0.142 0.000 1.169 42 A CA 1.005 52.663 52.037 -0.632 0.000 0.635 42 A CB -0.676 18.178 19.000 -0.243 0.000 0.810 42 A HN 0.286 nan 8.150 nan 0.000 0.446 43 F N 0.591 120.428 119.950 -0.188 0.000 2.202 43 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 43 F C 2.534 178.264 175.800 -0.116 0.000 1.082 43 F CA 1.124 59.059 58.000 -0.110 0.000 1.313 43 F CB -1.126 37.840 39.000 -0.056 0.000 1.024 43 F HN 0.418 nan 8.300 nan 0.000 0.495 44 Q N -0.508 119.323 119.800 0.052 0.000 2.234 44 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 44 Q C 1.943 177.920 176.000 -0.039 0.000 0.980 44 Q CA 1.484 57.285 55.803 -0.004 0.000 0.869 44 Q CB -0.172 28.554 28.738 -0.021 0.000 0.912 44 Q HN 0.267 nan 8.270 nan 0.000 0.436 45 R N -0.080 120.363 120.500 -0.094 0.000 2.282 45 R HA 0.083 4.423 4.340 -0.000 0.000 0.195 45 R C 0.773 177.041 176.300 -0.053 0.000 0.909 45 R CA 0.299 56.351 56.100 -0.080 0.000 1.039 45 R CB 0.651 30.872 30.300 -0.132 0.000 1.015 45 R HN 0.131 nan 8.270 nan 0.000 0.513 46 S N -0.323 115.346 115.700 -0.052 0.000 2.693 46 S HA 0.404 4.874 4.470 -0.000 0.000 0.276 46 S C 0.584 175.138 174.600 -0.076 0.000 1.192 46 S CA -0.574 57.597 58.200 -0.048 0.000 0.994 46 S CB 1.532 64.720 63.200 -0.021 0.000 1.012 46 S HN 0.213 nan 8.310 nan 0.000 0.550 47 S N 0.553 116.203 115.700 -0.084 0.000 2.641 47 S HA 0.408 4.878 4.470 -0.000 0.000 0.251 47 S C 0.912 175.429 174.600 -0.138 0.000 1.332 47 S CA -0.308 57.835 58.200 -0.095 0.000 0.968 47 S CB -0.204 62.943 63.200 -0.088 0.000 0.987 47 S HN 1.530 nan 8.310 nan 0.000 0.587 48 A N 0.500 123.246 122.820 -0.123 0.000 2.415 48 A HA 0.456 4.776 4.320 -0.000 0.000 0.248 48 A C 0.880 178.378 177.584 -0.143 0.000 1.299 48 A CA -0.502 51.450 52.037 -0.141 0.000 0.899 48 A CB -0.888 18.052 19.000 -0.099 0.000 0.997 48 A HN 0.650 nan 8.150 nan 0.000 0.506 49 S N 1.440 117.049 115.700 -0.151 0.000 2.576 49 S HA 0.137 4.607 4.470 -0.000 0.000 0.272 49 S C 0.050 174.558 174.600 -0.153 0.000 1.352 49 S CA -0.419 57.687 58.200 -0.156 0.000 1.021 49 S CB 0.327 63.413 63.200 -0.191 0.000 0.887 49 S HN 0.541 nan 8.310 nan 0.000 0.542 50 D N 0.624 120.938 120.400 -0.143 0.000 2.354 50 D HA -0.046 4.594 4.640 -0.000 0.000 0.238 50 D C 1.029 177.293 176.300 -0.060 0.000 1.250 50 D CA -0.281 53.684 54.000 -0.059 0.000 0.911 50 D CB 0.211 41.023 40.800 0.020 0.000 1.163 50 D HN 0.749 nan 8.370 nan 0.000 0.456 51 W N 1.408 122.660 121.300 -0.079 0.000 2.358 51 W HA -0.217 4.443 4.660 -0.000 0.000 0.303 51 W C 1.981 178.474 176.519 -0.044 0.000 1.208 51 W CA 1.550 58.873 57.345 -0.035 0.000 1.274 51 W CB -0.137 29.343 29.460 0.034 0.000 1.138 51 W HN 0.582 nan 8.180 nan 0.000 0.515 52 H N -0.052 118.984 119.070 -0.056 0.000 2.489 52 H HA -0.173 4.383 4.556 -0.000 0.000 0.295 52 H C 1.942 177.141 175.328 -0.215 0.000 1.082 52 H CA 1.652 57.602 56.048 -0.164 0.000 1.295 52 H CB -0.920 28.823 29.762 -0.031 0.000 1.380 52 H HN 0.277 nan 8.280 nan 0.000 0.548 53 L N -0.226 120.639 121.223 -0.596 0.000 2.286 53 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 53 L C 2.849 179.516 176.870 -0.339 0.000 1.068 53 L CA 0.548 55.152 54.840 -0.394 0.000 0.811 53 L CB -0.273 41.559 42.059 -0.377 0.000 0.989 53 L HN 0.163 nan 8.230 nan 0.000 0.467 54 Q N 1.158 120.746 119.800 -0.354 0.000 2.112 54 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 54 Q C 2.104 177.838 176.000 -0.444 0.000 0.987 54 Q CA 1.936 57.574 55.803 -0.275 0.000 0.858 54 Q CB -0.422 28.271 28.738 -0.075 0.000 0.905 54 Q HN 0.500 nan 8.270 nan 0.000 0.420 55 I N -0.586 119.421 120.570 -0.939 0.000 2.194 55 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 55 I C 1.611 177.477 176.117 -0.418 0.000 1.093 55 I CA 1.212 61.910 61.300 -1.003 0.000 1.355 55 I CB -0.009 37.280 38.000 -1.184 0.000 1.046 55 I HN 0.303 nan 8.210 nan 0.000 0.413 56 L N 0.186 121.222 121.223 -0.310 0.000 2.093 56 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 56 L C 2.429 179.238 176.870 -0.102 0.000 1.085 56 L CA 1.411 56.153 54.840 -0.165 0.000 0.755 56 L CB -0.745 41.235 42.059 -0.132 0.000 0.904 56 L HN 0.296 nan 8.230 nan 0.000 0.435 57 E N -0.200 119.937 120.200 -0.105 0.000 2.072 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 57 E C 2.320 178.939 176.600 0.032 0.000 0.985 57 E CA 1.021 57.404 56.400 -0.028 0.000 0.801 57 E CB -0.070 29.609 29.700 -0.035 0.000 0.750 57 E HN 0.236 nan 8.360 nan 0.000 0.452 58 V N 1.301 121.222 119.914 0.012 0.000 2.295 58 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 58 V C 2.318 178.439 176.094 0.046 0.000 1.049 58 V CA 1.924 64.266 62.300 0.070 0.000 1.024 58 V CB -0.503 31.365 31.823 0.075 0.000 0.648 58 V HN 0.205 nan 8.190 nan 0.000 0.447 59 S N -0.249 115.437 115.700 -0.023 0.000 2.359 59 S HA -0.293 4.177 4.470 -0.000 0.000 0.222 59 S C 1.963 176.568 174.600 0.008 0.000 1.038 59 S CA 1.981 60.163 58.200 -0.030 0.000 1.051 59 S CB -0.384 62.793 63.200 -0.039 0.000 0.944 59 S HN 0.596 nan 8.310 nan 0.000 0.433 60 K N -0.218 120.200 120.400 0.029 0.000 2.103 60 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 60 K C 2.040 178.691 176.600 0.084 0.000 1.048 60 K CA 1.607 57.924 56.287 0.049 0.000 0.930 60 K CB -0.303 32.224 32.500 0.045 0.000 0.716 60 K HN 0.454 nan 8.250 nan 0.000 0.444 61 Y N 1.476 121.780 120.300 0.007 0.000 2.220 61 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 61 Y C 1.720 177.659 175.900 0.065 0.000 1.129 61 Y CA 1.134 59.255 58.100 0.037 0.000 1.161 61 Y CB -0.092 38.392 38.460 0.041 0.000 0.997 61 Y HN -0.091 nan 8.280 nan 0.000 0.522 62 L N -1.080 120.131 121.223 -0.020 0.000 2.046 62 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 62 L C 2.311 179.218 176.870 0.062 0.000 1.077 62 L CA 1.200 55.962 54.840 -0.130 0.000 0.747 62 L CB -0.830 40.920 42.059 -0.516 0.000 0.896 62 L HN 0.144 nan 8.230 nan 0.000 0.432 63 V N -0.094 119.848 119.914 0.047 0.000 2.295 63 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 63 V C 2.686 178.802 176.094 0.036 0.000 1.049 63 V CA 2.444 64.804 62.300 0.100 0.000 1.024 63 V CB -0.890 30.973 31.823 0.068 0.000 0.648 63 V HN 0.668 nan 8.190 nan 0.000 0.447 64 T N -2.172 112.361 114.554 -0.035 0.000 3.043 64 T HA 0.178 4.528 4.350 -0.000 0.000 0.263 64 T C 1.507 176.128 174.700 -0.131 0.000 1.094 64 T CA 1.069 63.135 62.100 -0.057 0.000 1.127 64 T CB 0.147 68.995 68.868 -0.032 0.000 0.905 64 T HN 0.424 nan 8.240 nan 0.000 0.490 65 A N -0.037 122.621 122.820 -0.271 0.000 2.259 65 A HA 0.309 4.629 4.320 -0.000 0.000 0.213 65 A C 1.619 178.913 177.584 -0.485 0.000 1.209 65 A CA -0.072 51.702 52.037 -0.439 0.000 0.910 65 A CB 0.064 18.549 19.000 -0.860 0.000 0.946 65 A HN 0.595 nan 8.150 nan 0.000 0.497 66 H N -1.568 117.470 119.070 -0.053 0.000 3.230 66 H HA 0.239 4.795 4.556 -0.000 0.000 0.259 66 H C 1.313 176.786 175.328 0.243 0.000 1.195 66 H CA 0.469 56.607 56.048 0.150 0.000 1.112 66 H CB 0.794 30.678 29.762 0.204 0.000 1.638 66 H HN 0.592 nan 8.280 nan 0.000 0.624 67 G N 1.424 110.333 108.800 0.182 0.000 2.143 67 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 67 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 67 G C -0.013 174.835 174.900 -0.086 0.000 0.991 67 G CA 0.005 45.118 45.100 0.021 0.000 0.689 67 G HN 0.208 nan 8.290 nan 0.000 0.522 68 F N -0.627 119.366 119.950 0.073 0.000 2.450 68 F HA 0.520 5.047 4.527 -0.000 0.000 0.339 68 F C 0.925 176.733 175.800 0.013 0.000 1.146 68 F CA -0.143 57.901 58.000 0.074 0.000 1.267 68 F CB 1.367 40.400 39.000 0.054 0.000 1.178 68 F HN -0.011 nan 8.300 nan 0.000 0.585 69 V N 1.981 122.018 119.914 0.205 0.000 2.531 69 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 69 V C -0.379 175.808 176.094 0.155 0.000 1.034 69 V CA -1.128 61.248 62.300 0.126 0.000 0.865 69 V CB 1.675 33.532 31.823 0.056 0.000 0.995 69 V HN 0.686 nan 8.190 nan 0.000 0.424 70 E N 3.047 123.321 120.200 0.123 0.000 2.344 70 E HA 0.534 4.883 4.350 -0.000 0.000 0.270 70 E C 0.018 176.688 176.600 0.115 0.000 1.021 70 E CA -0.156 56.318 56.400 0.124 0.000 0.887 70 E CB 1.126 30.881 29.700 0.091 0.000 0.997 70 E HN 0.882 nan 8.360 nan 0.000 0.429 71 A N 3.003 125.911 122.820 0.147 0.000 2.282 71 A HA 0.494 4.813 4.320 -0.000 0.000 0.319 71 A C 1.036 178.686 177.584 0.110 0.000 1.121 71 A CA 0.001 52.106 52.037 0.113 0.000 0.836 71 A CB 1.260 20.326 19.000 0.110 0.000 1.146 71 A HN 0.848 nan 8.150 nan 0.000 0.494 72 G N -0.387 108.450 108.800 0.061 0.000 2.484 72 G HA2 0.434 4.394 3.960 -0.000 0.000 0.218 72 G HA3 0.434 4.394 3.960 -0.000 0.000 0.218 72 G C 0.777 175.713 174.900 0.061 0.000 1.130 72 G CA 1.142 46.275 45.100 0.056 0.000 0.784 72 G HN 1.951 nan 8.290 nan 0.000 0.543 73 G N -1.412 107.393 108.800 0.008 0.000 2.352 73 G HA2 0.372 4.331 3.960 -0.000 0.000 0.283 73 G HA3 0.372 4.331 3.960 -0.000 0.000 0.283 73 G C -2.033 172.666 174.900 -0.333 0.000 1.308 73 G CA -0.374 44.683 45.100 -0.070 0.000 0.892 73 G HN 0.775 nan 8.290 nan 0.000 0.504 74 L N -0.294 120.711 121.223 -0.363 0.000 2.464 74 L HA 0.797 5.137 4.340 -0.000 0.000 0.266 74 L C -0.822 175.942 176.870 -0.178 0.000 0.965 74 L CA -0.612 53.990 54.840 -0.396 0.000 0.833 74 L CB 2.055 43.685 42.059 -0.715 0.000 1.296 74 L HN 0.754 nan 8.230 nan 0.000 0.405 75 Q N 3.691 123.410 119.800 -0.134 0.000 2.377 75 Q HA 0.559 4.898 4.340 -0.000 0.000 0.271 75 Q C -1.496 174.449 176.000 -0.092 0.000 1.077 75 Q CA -0.723 55.028 55.803 -0.087 0.000 0.820 75 Q CB 2.765 31.465 28.738 -0.065 0.000 1.347 75 Q HN 0.457 nan 8.270 nan 0.000 0.444 76 E N 2.585 122.729 120.200 -0.094 0.000 2.331 76 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 76 E C -1.699 174.805 176.600 -0.159 0.000 0.895 76 E CA -0.557 55.779 56.400 -0.107 0.000 0.753 76 E CB 1.550 31.198 29.700 -0.087 0.000 1.216 76 E HN 0.631 nan 8.360 nan 0.000 0.434 77 I N 2.092 122.555 120.570 -0.178 0.000 2.533 77 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 77 I C 0.118 176.025 176.117 -0.350 0.000 1.056 77 I CA -0.809 60.310 61.300 -0.302 0.000 1.057 77 I CB 2.342 40.194 38.000 -0.246 0.000 1.240 77 I HN 0.568 nan 8.210 nan 0.000 0.423 78 G N 4.908 113.360 108.800 -0.579 0.000 2.620 78 G HA2 0.820 4.780 3.960 -0.000 0.000 0.301 78 G HA3 0.820 4.780 3.960 -0.000 0.000 0.301 78 G C -1.570 172.849 174.900 -0.801 0.000 1.347 78 G CA -0.321 44.494 45.100 -0.475 0.000 0.971 78 G HN 0.320 nan 8.290 nan 0.000 0.488 79 F N -0.261 119.673 119.950 -0.027 0.000 2.626 79 F HA 0.555 5.082 4.527 0.000 0.000 0.311 79 F C -2.130 173.663 175.800 -0.012 0.000 1.088 79 F CA -1.856 56.132 58.000 -0.020 0.000 0.949 79 F CB 1.569 40.556 39.000 -0.020 0.000 1.322 79 F HN 0.233 nan 8.300 nan 0.000 0.461 80 P HA 0.165 nan 4.420 nan 0.000 0.265 80 P C 0.791 178.148 177.300 0.096 0.000 1.193 80 P CA 0.199 63.361 63.100 0.104 0.000 0.765 80 P CB 0.729 32.479 31.700 0.084 0.000 0.823 81 G N 2.375 111.213 108.800 0.063 0.000 2.432 81 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 81 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 81 G C 1.033 175.953 174.900 0.034 0.000 1.135 81 G CA 0.467 45.596 45.100 0.048 0.000 0.767 81 G HN 0.741 nan 8.290 nan 0.000 0.550 82 E N -0.257 119.961 120.200 0.031 0.000 2.481 82 E HA 0.064 4.413 4.350 -0.000 0.000 0.195 82 E C 0.694 177.301 176.600 0.013 0.000 1.047 82 E CA -0.520 55.891 56.400 0.019 0.000 0.867 82 E CB -0.150 29.561 29.700 0.018 0.000 0.858 82 E HN 0.268 nan 8.360 nan 0.000 0.513 83 L N 3.017 124.252 121.223 0.019 0.000 2.453 83 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 83 L C 0.253 177.104 176.870 -0.032 0.000 1.182 83 L CA 0.073 54.913 54.840 -0.001 0.000 0.858 83 L CB 1.213 43.278 42.059 0.010 0.000 1.120 83 L HN 0.191 nan 8.230 nan 0.000 0.474 84 S N 4.002 119.678 115.700 -0.039 0.000 2.593 84 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 84 S C 1.060 175.611 174.600 -0.082 0.000 1.334 84 S CA -0.004 58.167 58.200 -0.048 0.000 1.015 84 S CB 0.522 63.701 63.200 -0.036 0.000 0.912 84 S HN 0.773 nan 8.310 nan 0.000 0.541 85 K N 0.733 121.088 120.400 -0.076 0.000 2.209 85 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 85 K C 1.647 178.186 176.600 -0.102 0.000 1.048 85 K CA 1.574 57.803 56.287 -0.098 0.000 0.940 85 K CB -0.721 31.738 32.500 -0.069 0.000 0.729 85 K HN 0.772 nan 8.250 nan 0.000 0.451 86 T N 1.313 115.822 114.554 -0.074 0.000 2.737 86 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 86 T C 1.427 176.084 174.700 -0.070 0.000 1.038 86 T CA 1.086 63.150 62.100 -0.060 0.000 1.144 86 T CB -0.048 68.797 68.868 -0.039 0.000 0.866 86 T HN 0.271 nan 8.240 nan 0.000 0.434 87 E N 0.847 121.002 120.200 -0.075 0.000 2.152 87 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 87 E C 2.490 179.008 176.600 -0.137 0.000 0.983 87 E CA 0.452 56.809 56.400 -0.072 0.000 0.818 87 E CB -0.563 29.110 29.700 -0.044 0.000 0.758 87 E HN 0.299 nan 8.360 nan 0.000 0.467 88 V N 1.580 121.346 119.914 -0.247 0.000 2.287 88 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 88 V C 2.639 178.529 176.094 -0.339 0.000 1.053 88 V CA 2.067 64.058 62.300 -0.516 0.000 1.027 88 V CB -0.541 30.902 31.823 -0.633 0.000 0.646 88 V HN 0.211 nan 8.190 nan 0.000 0.447 89 R N -0.177 120.204 120.500 -0.198 0.000 2.096 89 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 89 R C 2.574 178.844 176.300 -0.051 0.000 1.139 89 R CA 1.795 57.832 56.100 -0.104 0.000 0.952 89 R CB -0.216 30.042 30.300 -0.070 0.000 0.854 89 R HN 0.438 nan 8.270 nan 0.000 0.436 90 R N -0.205 120.268 120.500 -0.044 0.000 2.096 90 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 90 R C 2.402 178.723 176.300 0.036 0.000 1.127 90 R CA 1.457 57.556 56.100 -0.002 0.000 0.968 90 R CB -0.186 30.113 30.300 -0.003 0.000 0.861 90 R HN 0.304 nan 8.270 nan 0.000 0.440 91 R N 0.237 120.759 120.500 0.037 0.000 2.090 91 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 91 R C 2.323 178.736 176.300 0.189 0.000 1.110 91 R CA 1.001 57.183 56.100 0.136 0.000 0.973 91 R CB -0.225 30.213 30.300 0.229 0.000 0.869 91 R HN 0.207 nan 8.270 nan 0.000 0.440 92 I N 1.366 122.015 120.570 0.131 0.000 2.179 92 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 92 I C 1.746 177.973 176.117 0.184 0.000 1.088 92 I CA 1.149 62.549 61.300 0.168 0.000 1.357 92 I CB -0.362 37.691 38.000 0.087 0.000 1.051 92 I HN 0.184 nan 8.210 nan 0.000 0.409 93 N N 1.259 120.026 118.700 0.112 0.000 2.084 93 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 93 N C 1.932 177.506 175.510 0.107 0.000 1.030 93 N CA 1.675 54.781 53.050 0.094 0.000 0.849 93 N CB -0.469 38.049 38.487 0.051 0.000 1.012 93 N HN 0.353 nan 8.380 nan 0.000 0.423 94 A N 0.801 123.691 122.820 0.115 0.000 1.908 94 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 94 A C 2.146 179.807 177.584 0.128 0.000 1.181 94 A CA 1.159 53.259 52.037 0.104 0.000 0.627 94 A CB -0.988 18.076 19.000 0.106 0.000 0.818 94 A HN 0.311 nan 8.150 nan 0.000 0.445 95 F N 0.445 120.424 119.950 0.048 0.000 2.075 95 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 95 F C 1.984 177.804 175.800 0.032 0.000 1.113 95 F CA 1.860 59.886 58.000 0.043 0.000 1.218 95 F CB -0.323 38.712 39.000 0.058 0.000 0.984 95 F HN 0.153 nan 8.300 nan 0.000 0.472 96 L N -0.133 121.210 121.223 0.199 0.000 1.955 96 L HA 0.074 4.414 4.340 -0.000 0.000 0.213 96 L C 1.393 178.246 176.870 -0.029 0.000 1.072 96 L CA 1.128 56.008 54.840 0.068 0.000 0.755 96 L CB -1.366 40.773 42.059 0.133 0.000 0.888 96 L HN 0.494 nan 8.230 nan 0.000 0.432 97 G N 0.000 108.805 108.800 0.009 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925