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 3jto_1_E DATA FIRST_RESID 6 DATA SEQUENCE IIYQFHSFED IIQLSESLQR IGITGGTVYH YDGQYFLSLE DLGSHTAEGV DATA SEQUENCE VAVLAEYGNP TTLTIYRLQE YGKLIMDGNA VETIQTHFS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.223 176.117 0.176 0.000 1.063 6 I CA 0.000 61.373 61.300 0.121 0.000 1.566 6 I CB 0.000 38.060 38.000 0.100 0.000 1.214 7 I N 5.815 126.519 120.570 0.223 0.000 2.418 7 I HA 0.395 4.564 4.170 -0.001 0.000 0.287 7 I C -1.300 175.027 176.117 0.350 0.000 1.008 7 I CA -0.590 60.867 61.300 0.263 0.000 1.104 7 I CB 2.010 40.107 38.000 0.162 0.000 1.264 7 I HN 0.398 nan 8.210 nan 0.000 0.438 8 Y N 4.301 124.668 120.300 0.113 0.000 2.485 8 Y HA 0.400 4.949 4.550 -0.001 0.000 0.345 8 Y C -0.252 175.583 175.900 -0.109 0.000 0.998 8 Y CA -0.815 57.244 58.100 -0.068 0.000 1.059 8 Y CB 2.321 40.650 38.460 -0.219 0.000 1.234 8 Y HN 0.495 nan 8.280 nan 0.000 0.461 9 Q N 1.597 121.198 119.800 -0.332 0.000 2.301 9 Q HA 0.710 5.049 4.340 -0.001 0.000 0.267 9 Q C -1.952 173.633 176.000 -0.691 0.000 1.035 9 Q CA -0.756 54.737 55.803 -0.516 0.000 0.856 9 Q CB 2.323 30.708 28.738 -0.588 0.000 1.337 9 Q HN 0.477 nan 8.270 nan 0.000 0.450 10 F N -0.301 119.555 119.950 -0.157 0.000 2.563 10 F HA 0.259 4.786 4.527 -0.001 0.000 0.316 10 F C 0.865 176.694 175.800 0.049 0.000 1.076 10 F CA -0.979 57.030 58.000 0.014 0.000 0.921 10 F CB 1.575 40.612 39.000 0.062 0.000 1.209 10 F HN 0.885 nan 8.300 nan 0.000 0.462 11 H N 0.487 119.677 119.070 0.200 0.000 2.387 11 H HA 0.030 4.585 4.556 -0.001 0.000 0.299 11 H C 0.557 176.021 175.328 0.226 0.000 1.090 11 H CA 1.788 57.927 56.048 0.151 0.000 1.332 11 H CB 0.339 30.167 29.762 0.110 0.000 1.386 11 H HN 0.386 nan 8.280 nan 0.000 0.516 12 S N -2.253 113.515 115.700 0.114 0.000 2.627 12 S HA 0.180 4.649 4.470 -0.001 0.000 0.283 12 S C 0.159 174.752 174.600 -0.011 0.000 1.127 12 S CA -0.573 57.656 58.200 0.048 0.000 0.863 12 S CB 0.533 63.745 63.200 0.020 0.000 1.121 12 S HN 0.290 nan 8.310 nan 0.000 0.479 13 F N 1.991 121.652 119.950 -0.482 0.000 2.502 13 F HA 0.192 4.719 4.527 -0.001 0.000 0.298 13 F C 1.821 177.336 175.800 -0.474 0.000 1.111 13 F CA 1.375 58.906 58.000 -0.783 0.000 1.445 13 F CB 0.079 38.390 39.000 -1.147 0.000 1.081 13 F HN 0.728 nan 8.300 nan 0.000 0.558 14 E N 0.552 120.590 120.200 -0.270 0.000 2.150 14 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 14 E C 1.821 178.198 176.600 -0.372 0.000 0.985 14 E CA 1.454 57.681 56.400 -0.289 0.000 0.814 14 E CB -0.319 29.314 29.700 -0.113 0.000 0.752 14 E HN 0.371 nan 8.360 nan 0.000 0.466 15 D N -0.186 120.051 120.400 -0.272 0.000 2.144 15 D HA -0.125 4.515 4.640 -0.001 0.000 0.199 15 D C 1.924 177.960 176.300 -0.441 0.000 0.984 15 D CA 0.852 54.731 54.000 -0.201 0.000 0.834 15 D CB -0.062 40.823 40.800 0.143 0.000 0.955 15 D HN 0.308 nan 8.370 nan 0.000 0.465 16 I N 0.804 120.895 120.570 -0.799 0.000 2.361 16 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 16 I C 2.416 178.089 176.117 -0.740 0.000 1.133 16 I CA 0.595 61.303 61.300 -0.986 0.000 1.413 16 I CB -0.106 37.222 38.000 -1.119 0.000 1.073 16 I HN -0.039 nan 8.210 nan 0.000 0.424 17 I N 0.496 120.577 120.570 -0.815 0.000 2.202 17 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 17 I C 2.606 178.479 176.117 -0.406 0.000 1.091 17 I CA 1.442 62.339 61.300 -0.671 0.000 1.368 17 I CB -0.394 37.156 38.000 -0.750 0.000 1.058 17 I HN 0.295 nan 8.210 nan 0.000 0.410 18 Q N 0.271 119.825 119.800 -0.409 0.000 2.135 18 Q HA -0.256 4.084 4.340 -0.001 0.000 0.204 18 Q C 2.273 178.146 176.000 -0.212 0.000 0.981 18 Q CA 1.511 57.068 55.803 -0.410 0.000 0.856 18 Q CB -0.295 27.982 28.738 -0.769 0.000 0.902 18 Q HN 0.405 nan 8.270 nan 0.000 0.425 19 L N 0.399 121.605 121.223 -0.028 0.000 2.093 19 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 19 L C 2.136 179.043 176.870 0.062 0.000 1.085 19 L CA 1.476 56.496 54.840 0.301 0.000 0.755 19 L CB -0.358 41.819 42.059 0.197 0.000 0.904 19 L HN 0.004 nan 8.230 nan 0.000 0.435 20 S N -0.335 115.326 115.700 -0.065 0.000 2.407 20 S HA -0.211 4.258 4.470 -0.001 0.000 0.235 20 S C 1.814 176.402 174.600 -0.019 0.000 1.036 20 S CA 1.321 59.485 58.200 -0.061 0.000 1.013 20 S CB -0.369 62.775 63.200 -0.094 0.000 0.820 20 S HN 0.499 nan 8.310 nan 0.000 0.476 21 E N 1.228 121.423 120.200 -0.007 0.000 2.017 21 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 21 E C 2.417 179.029 176.600 0.020 0.000 0.997 21 E CA 0.941 57.345 56.400 0.007 0.000 0.804 21 E CB -0.636 29.067 29.700 0.006 0.000 0.757 21 E HN 0.387 nan 8.360 nan 0.000 0.448 22 S N 1.011 116.740 115.700 0.048 0.000 2.387 22 S HA -0.119 4.351 4.470 -0.001 0.000 0.230 22 S C 2.057 176.661 174.600 0.007 0.000 1.035 22 S CA 0.860 59.083 58.200 0.038 0.000 1.014 22 S CB -0.180 63.055 63.200 0.058 0.000 0.836 22 S HN 0.207 nan 8.310 nan 0.000 0.466 23 L N 0.580 121.804 121.223 0.002 0.000 2.270 23 L HA 0.042 4.381 4.340 -0.001 0.000 0.210 23 L C 2.612 179.476 176.870 -0.010 0.000 1.104 23 L CA 0.780 55.612 54.840 -0.013 0.000 0.804 23 L CB -0.404 41.644 42.059 -0.018 0.000 0.937 23 L HN 0.331 nan 8.230 nan 0.000 0.450 24 Q N 0.126 119.923 119.800 -0.006 0.000 2.245 24 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 24 Q C 1.895 177.893 176.000 -0.003 0.000 0.955 24 Q CA 0.648 56.448 55.803 -0.005 0.000 0.870 24 Q CB 0.306 29.041 28.738 -0.004 0.000 0.945 24 Q HN 0.176 nan 8.270 nan 0.000 0.461 25 R N 0.440 120.940 120.500 -0.001 0.000 2.339 25 R HA -0.010 4.330 4.340 -0.001 0.000 0.199 25 R C 1.287 177.585 176.300 -0.003 0.000 1.018 25 R CA 0.597 56.698 56.100 0.000 0.000 1.036 25 R CB -0.125 30.177 30.300 0.004 0.000 0.899 25 R HN 0.431 nan 8.270 nan 0.000 0.473 26 I N -5.426 115.140 120.570 -0.006 0.000 3.426 26 I HA 0.439 4.609 4.170 -0.001 0.000 0.329 26 I C 0.645 176.755 176.117 -0.012 0.000 1.553 26 I CA 0.181 61.476 61.300 -0.009 0.000 1.019 26 I CB 0.922 38.913 38.000 -0.014 0.000 1.376 26 I HN 0.109 nan 8.210 nan 0.000 0.525 27 G N 1.950 110.744 108.800 -0.009 0.000 2.328 27 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.256 27 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.256 27 G C 0.291 175.183 174.900 -0.013 0.000 1.014 27 G CA 0.292 45.386 45.100 -0.010 0.000 0.620 27 G HN 0.410 nan 8.290 nan 0.000 0.530 28 I N 2.893 123.454 120.570 -0.016 0.000 2.578 28 I HA 0.254 4.423 4.170 -0.001 0.000 0.286 28 I C 1.522 177.633 176.117 -0.011 0.000 1.126 28 I CA 1.871 63.161 61.300 -0.015 0.000 1.380 28 I CB 0.043 38.032 38.000 -0.019 0.000 1.408 28 I HN 0.439 nan 8.210 nan 0.000 0.532 29 T N 1.320 115.869 114.554 -0.008 0.000 3.332 29 T HA 0.370 4.720 4.350 -0.001 0.000 0.304 29 T C 0.498 175.198 174.700 -0.001 0.000 0.971 29 T CA -0.102 61.995 62.100 -0.005 0.000 0.954 29 T CB 0.247 69.112 68.868 -0.005 0.000 1.175 29 T HN 0.584 nan 8.240 nan 0.000 0.519 30 G N -0.106 108.695 108.800 0.001 0.000 2.990 30 G HA2 0.776 4.735 3.960 -0.001 0.000 0.208 30 G HA3 0.776 4.735 3.960 -0.001 0.000 0.208 30 G C 0.239 175.146 174.900 0.012 0.000 1.334 30 G CA -0.562 44.543 45.100 0.008 0.000 1.024 30 G HN 1.290 nan 8.290 nan 0.000 0.574 31 G N -2.763 106.050 108.800 0.021 0.000 2.539 31 G HA2 0.405 4.364 3.960 -0.001 0.000 0.686 31 G HA3 0.405 4.364 3.960 -0.001 0.000 0.686 31 G C -0.673 174.234 174.900 0.013 0.000 1.258 31 G CA -0.082 45.038 45.100 0.032 0.000 0.846 31 G HN 1.034 nan 8.290 nan 0.000 0.647 32 T N 0.164 114.720 114.554 0.003 0.000 2.861 32 T HA 0.622 4.971 4.350 -0.001 0.000 0.287 32 T C -0.065 174.534 174.700 -0.169 0.000 1.003 32 T CA -0.470 61.558 62.100 -0.121 0.000 0.977 32 T CB 1.999 70.735 68.868 -0.219 0.000 0.996 32 T HN 0.997 nan 8.240 nan 0.000 0.448 33 V N 4.148 123.960 119.914 -0.170 0.000 2.370 33 V HA 0.440 4.560 4.120 -0.001 0.000 0.283 33 V C -1.106 174.965 176.094 -0.039 0.000 1.023 33 V CA -0.712 61.597 62.300 0.015 0.000 0.857 33 V CB 0.363 32.292 31.823 0.177 0.000 0.985 33 V HN 0.766 nan 8.190 nan 0.000 0.443 34 Y N 2.652 123.189 120.300 0.394 0.000 2.387 34 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 34 Y C 0.116 176.319 175.900 0.504 0.000 1.067 34 Y CA -0.815 57.519 58.100 0.388 0.000 1.114 34 Y CB 1.386 40.026 38.460 0.301 0.000 1.208 34 Y HN 0.684 nan 8.280 nan 0.000 0.458 35 H N 2.836 122.175 119.070 0.448 0.000 2.581 35 H HA 0.335 4.891 4.556 -0.001 0.000 0.308 35 H C -1.927 173.577 175.328 0.295 0.000 1.040 35 H CA -0.772 55.401 56.048 0.210 0.000 1.231 35 H CB 0.269 30.035 29.762 0.007 0.000 1.396 35 H HN 0.645 nan 8.280 nan 0.000 0.467 36 Y N 4.627 124.900 120.300 -0.045 0.000 2.346 36 Y HA 0.242 4.791 4.550 -0.001 0.000 0.332 36 Y C -0.552 175.281 175.900 -0.111 0.000 0.985 36 Y CA -0.993 57.070 58.100 -0.063 0.000 1.112 36 Y CB 0.944 39.301 38.460 -0.172 0.000 1.170 36 Y HN 0.846 nan 8.280 nan 0.000 0.447 37 D N 4.886 125.021 120.400 -0.441 0.000 2.812 37 D HA -0.157 4.483 4.640 -0.001 0.000 0.237 37 D C 0.530 176.694 176.300 -0.226 0.000 1.162 37 D CA 1.814 55.631 54.000 -0.305 0.000 0.740 37 D CB -1.089 39.585 40.800 -0.210 0.000 1.000 37 D HN 1.344 nan 8.370 nan 0.000 0.416 38 G N 1.477 110.057 108.800 -0.367 0.000 2.290 38 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.270 38 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.270 38 G C -0.034 174.652 174.900 -0.356 0.000 0.891 38 G CA 1.164 46.079 45.100 -0.308 0.000 1.321 38 G HN 0.708 nan 8.290 nan 0.000 0.425 39 Q N -1.299 118.038 119.800 -0.772 0.000 2.939 39 Q HA 0.273 4.613 4.340 -0.001 0.000 0.274 39 Q C -1.565 174.122 176.000 -0.522 0.000 0.941 39 Q CA -0.832 54.706 55.803 -0.442 0.000 0.824 39 Q CB 1.109 29.723 28.738 -0.207 0.000 1.779 39 Q HN 0.384 nan 8.270 nan 0.000 0.470 40 Y N 0.409 120.687 120.300 -0.036 0.000 2.377 40 Y HA 0.656 5.205 4.550 -0.001 0.000 0.339 40 Y C -0.515 175.348 175.900 -0.062 0.000 1.011 40 Y CA -0.392 57.801 58.100 0.155 0.000 1.093 40 Y CB 1.186 39.813 38.460 0.278 0.000 1.201 40 Y HN 0.358 nan 8.280 nan 0.000 0.455 41 F N 3.179 123.437 119.950 0.514 0.000 2.540 41 F HA 0.531 5.058 4.527 -0.000 0.000 0.317 41 F C -0.886 175.201 175.800 0.478 0.000 1.104 41 F CA -0.980 57.296 58.000 0.460 0.000 0.913 41 F CB 1.771 40.969 39.000 0.330 0.000 1.170 41 F HN 0.256 nan 8.300 nan 0.000 0.450 42 L N 2.768 124.388 121.223 0.663 0.000 2.305 42 L HA 0.628 4.967 4.340 -0.001 0.000 0.284 42 L C -0.390 176.721 176.870 0.401 0.000 1.013 42 L CA -0.018 55.104 54.840 0.471 0.000 0.819 42 L CB 1.496 43.836 42.059 0.469 0.000 1.227 42 L HN 0.531 nan 8.230 nan 0.000 0.417 43 S N 6.125 122.016 115.700 0.319 0.000 2.438 43 S HA 0.601 5.071 4.470 -0.001 0.000 0.316 43 S C -0.689 174.013 174.600 0.171 0.000 1.084 43 S CA -0.647 57.715 58.200 0.271 0.000 1.107 43 S CB 0.240 63.651 63.200 0.351 0.000 0.981 43 S HN 0.651 nan 8.310 nan 0.000 0.466 44 L N 5.177 126.483 121.223 0.139 0.000 2.272 44 L HA 0.434 4.773 4.340 -0.001 0.000 0.289 44 L C 0.538 177.450 176.870 0.070 0.000 1.032 44 L CA -0.572 54.318 54.840 0.084 0.000 0.810 44 L CB 1.521 43.614 42.059 0.055 0.000 1.205 44 L HN 0.684 nan 8.230 nan 0.000 0.422 45 E N 1.443 121.676 120.200 0.055 0.000 2.033 45 E HA 0.124 4.474 4.350 -0.001 0.000 0.197 45 E C -0.640 175.974 176.600 0.023 0.000 0.955 45 E CA 0.406 56.834 56.400 0.045 0.000 0.855 45 E CB 0.363 30.090 29.700 0.045 0.000 0.841 45 E HN 0.431 nan 8.360 nan 0.000 0.476 46 D N -0.370 120.036 120.400 0.010 0.000 2.890 46 D HA 0.315 4.954 4.640 -0.001 0.000 0.233 46 D C -0.769 175.519 176.300 -0.020 0.000 1.306 46 D CA -0.156 53.838 54.000 -0.010 0.000 0.929 46 D CB 1.793 42.589 40.800 -0.008 0.000 1.512 46 D HN 0.023 nan 8.370 nan 0.000 0.568 47 L N 1.304 122.503 121.223 -0.040 0.000 2.745 47 L HA 0.324 4.664 4.340 -0.001 0.000 0.296 47 L C 1.182 178.010 176.870 -0.070 0.000 1.362 47 L CA -0.270 54.545 54.840 -0.042 0.000 0.724 47 L CB 1.024 43.067 42.059 -0.026 0.000 1.069 47 L HN 0.772 nan 8.230 nan 0.000 0.535 48 G N -0.365 108.371 108.800 -0.107 0.000 2.396 48 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.242 48 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.242 48 G C 0.492 175.226 174.900 -0.276 0.000 1.069 48 G CA 0.414 45.423 45.100 -0.151 0.000 0.633 48 G HN 0.390 nan 8.290 nan 0.000 0.517 49 S N 0.714 116.293 115.700 -0.201 0.000 2.510 49 S HA 0.472 4.942 4.470 -0.001 0.000 0.279 49 S C 0.923 175.365 174.600 -0.263 0.000 1.284 49 S CA 0.318 58.416 58.200 -0.171 0.000 1.059 49 S CB 0.775 63.930 63.200 -0.075 0.000 0.901 49 S HN 0.514 nan 8.310 nan 0.000 0.491 50 H N 0.930 119.999 119.070 -0.002 0.000 2.486 50 H HA 0.039 4.594 4.556 -0.001 0.000 0.287 50 H C 2.206 177.532 175.328 -0.004 0.000 1.010 50 H CA 1.098 57.146 56.048 -0.001 0.000 1.324 50 H CB -0.086 29.676 29.762 -0.000 0.000 1.446 50 H HN 0.658 nan 8.280 nan 0.000 0.537 51 T N -1.150 113.470 114.554 0.109 0.000 3.308 51 T HA 0.129 4.479 4.350 -0.001 0.000 0.255 51 T C 2.025 176.734 174.700 0.014 0.000 1.162 51 T CA 0.421 62.551 62.100 0.051 0.000 1.031 51 T CB -0.358 68.532 68.868 0.038 0.000 0.973 51 T HN 0.392 nan 8.240 nan 0.000 0.544 52 A N 2.160 124.981 122.820 0.002 0.000 2.139 52 A HA -0.133 4.187 4.320 -0.001 0.000 0.221 52 A C 2.195 179.766 177.584 -0.023 0.000 1.159 52 A CA 1.137 53.160 52.037 -0.024 0.000 0.662 52 A CB -0.463 18.515 19.000 -0.036 0.000 0.796 52 A HN 0.669 nan 8.150 nan 0.000 0.463 53 E N -0.710 119.487 120.200 -0.005 0.000 2.511 53 E HA -0.003 4.346 4.350 -0.001 0.000 0.196 53 E C 1.612 178.202 176.600 -0.018 0.000 1.066 53 E CA 0.487 56.883 56.400 -0.006 0.000 0.871 53 E CB -0.063 29.643 29.700 0.010 0.000 0.863 53 E HN 0.639 nan 8.360 nan 0.000 0.520 54 G N 0.612 109.398 108.800 -0.025 0.000 2.719 54 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.211 54 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.211 54 G C 1.651 176.512 174.900 -0.065 0.000 1.140 54 G CA -0.157 44.922 45.100 -0.035 0.000 0.790 54 G HN 0.079 nan 8.290 nan 0.000 0.529 55 V N 1.287 121.157 119.914 -0.073 0.000 2.407 55 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 55 V C 2.924 178.907 176.094 -0.186 0.000 1.055 55 V CA 1.444 63.679 62.300 -0.109 0.000 1.049 55 V CB -0.345 31.424 31.823 -0.089 0.000 0.662 55 V HN 0.226 nan 8.190 nan 0.000 0.455 56 V N 0.416 120.227 119.914 -0.173 0.000 2.867 56 V HA -0.183 3.937 4.120 -0.001 0.000 0.260 56 V C 2.504 178.465 176.094 -0.222 0.000 1.099 56 V CA 1.659 63.804 62.300 -0.259 0.000 1.122 56 V CB -1.172 30.604 31.823 -0.080 0.000 0.708 56 V HN 0.548 nan 8.190 nan 0.000 0.490 57 A N -0.078 122.661 122.820 -0.136 0.000 1.903 57 A HA -0.027 4.293 4.320 -0.001 0.000 0.213 57 A C 2.315 179.808 177.584 -0.151 0.000 1.185 57 A CA 1.328 53.304 52.037 -0.101 0.000 0.628 57 A CB -0.409 18.556 19.000 -0.059 0.000 0.830 57 A HN 0.314 nan 8.150 nan 0.000 0.446 58 V N 0.417 120.229 119.914 -0.171 0.000 2.407 58 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 58 V C 2.513 178.425 176.094 -0.303 0.000 1.055 58 V CA 1.948 64.126 62.300 -0.203 0.000 1.049 58 V CB -0.844 30.889 31.823 -0.150 0.000 0.662 58 V HN 0.544 nan 8.190 nan 0.000 0.455 59 L N 0.298 121.311 121.223 -0.349 0.000 2.109 59 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 59 L C 2.438 179.127 176.870 -0.301 0.000 1.086 59 L CA 1.239 55.829 54.840 -0.416 0.000 0.760 59 L CB -0.658 40.871 42.059 -0.884 0.000 0.910 59 L HN 0.328 nan 8.230 nan 0.000 0.437 60 A N -0.408 122.278 122.820 -0.223 0.000 2.263 60 A HA -0.099 4.221 4.320 -0.001 0.000 0.205 60 A C 1.796 179.365 177.584 -0.024 0.000 1.226 60 A CA 0.794 52.876 52.037 0.076 0.000 0.810 60 A CB -0.428 18.628 19.000 0.093 0.000 0.784 60 A HN 0.488 nan 8.150 nan 0.000 0.486 61 E N -0.941 119.151 120.200 -0.180 0.000 2.033 61 E HA -0.047 4.302 4.350 -0.001 0.000 0.194 61 E C 0.892 177.476 176.600 -0.027 0.000 0.960 61 E CA 1.038 57.306 56.400 -0.220 0.000 0.842 61 E CB -0.268 29.072 29.700 -0.600 0.000 0.816 61 E HN 0.736 nan 8.360 nan 0.000 0.468 62 Y N 0.400 120.798 120.300 0.164 0.000 2.490 62 Y HA 0.353 4.903 4.550 -0.001 0.000 0.281 62 Y C 0.932 177.031 175.900 0.332 0.000 1.174 62 Y CA -0.083 58.150 58.100 0.222 0.000 1.295 62 Y CB -0.081 38.500 38.460 0.201 0.000 1.062 62 Y HN -0.028 nan 8.280 nan 0.000 0.522 63 G N -0.210 108.713 108.800 0.205 0.000 2.680 63 G HA2 0.505 4.465 3.960 -0.001 0.000 0.290 63 G HA3 0.505 4.465 3.960 -0.001 0.000 0.290 63 G C -1.073 173.770 174.900 -0.095 0.000 1.355 63 G CA -1.185 43.769 45.100 -0.245 0.000 0.903 63 G HN 0.060 nan 8.290 nan 0.000 0.474 64 N N 0.132 118.649 118.700 -0.306 0.000 2.328 64 N HA 0.468 5.207 4.740 -0.001 0.000 0.299 64 N C -3.001 171.934 175.510 -0.959 0.000 1.179 64 N CA -1.294 51.530 53.050 -0.377 0.000 0.793 64 N CB 2.618 40.963 38.487 -0.238 0.000 1.366 64 N HN 0.122 nan 8.380 nan 0.000 0.493 65 P HA 0.058 nan 4.420 nan 0.000 0.269 65 P C -0.363 176.637 177.300 -0.500 0.000 1.215 65 P CA 0.310 62.784 63.100 -1.044 0.000 0.780 65 P CB 0.580 31.992 31.700 -0.479 0.000 0.898 66 T N -0.173 114.189 114.554 -0.320 0.000 2.907 66 T HA 0.339 4.688 4.350 -0.001 0.000 0.292 66 T C 0.926 175.582 174.700 -0.074 0.000 1.043 66 T CA -0.247 61.788 62.100 -0.108 0.000 1.003 66 T CB 0.966 69.876 68.868 0.069 0.000 1.084 66 T HN 0.332 nan 8.240 nan 0.000 0.483 67 T N 3.412 117.934 114.554 -0.052 0.000 3.065 67 T HA 0.247 4.596 4.350 -0.001 0.000 0.252 67 T C 0.696 175.344 174.700 -0.086 0.000 1.099 67 T CA -0.112 61.954 62.100 -0.057 0.000 1.063 67 T CB -0.219 68.623 68.868 -0.043 0.000 0.948 67 T HN 0.331 nan 8.240 nan 0.000 0.506 68 L N 4.208 125.350 121.223 -0.134 0.000 2.455 68 L HA 0.232 4.571 4.340 -0.001 0.000 0.272 68 L C 1.045 177.777 176.870 -0.230 0.000 1.174 68 L CA 0.505 55.181 54.840 -0.273 0.000 0.869 68 L CB 0.633 42.351 42.059 -0.568 0.000 1.130 68 L HN 0.445 nan 8.230 nan 0.000 0.474 69 T N 0.647 115.081 114.554 -0.199 0.000 2.913 69 T HA 0.140 4.490 4.350 -0.001 0.000 0.297 69 T C 1.336 175.928 174.700 -0.180 0.000 1.029 69 T CA -0.706 61.324 62.100 -0.118 0.000 1.104 69 T CB 1.307 70.161 68.868 -0.023 0.000 0.964 69 T HN 0.461 nan 8.240 nan 0.000 0.532 70 I N 1.630 122.138 120.570 -0.104 0.000 2.567 70 I HA -0.065 4.105 4.170 -0.001 0.000 0.257 70 I C 1.842 177.868 176.117 -0.151 0.000 1.184 70 I CA 1.209 62.428 61.300 -0.135 0.000 1.451 70 I CB -0.767 37.222 38.000 -0.017 0.000 1.089 70 I HN 0.836 nan 8.210 nan 0.000 0.441 71 Y N 1.201 121.404 120.300 -0.161 0.000 2.133 71 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 71 Y C 2.557 178.365 175.900 -0.153 0.000 1.134 71 Y CA 1.724 59.743 58.100 -0.134 0.000 1.133 71 Y CB -0.552 37.863 38.460 -0.075 0.000 0.987 71 Y HN 0.012 nan 8.280 nan 0.000 0.502 72 R N 0.467 120.715 120.500 -0.420 0.000 2.105 72 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 72 R C 2.368 178.427 176.300 -0.401 0.000 1.135 72 R CA 1.850 57.727 56.100 -0.372 0.000 0.967 72 R CB -0.943 29.199 30.300 -0.264 0.000 0.861 72 R HN 0.478 nan 8.270 nan 0.000 0.442 73 L N -0.089 120.763 121.223 -0.619 0.000 2.017 73 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 73 L C 2.334 178.829 176.870 -0.625 0.000 1.073 73 L CA 1.619 56.026 54.840 -0.722 0.000 0.745 73 L CB -0.466 40.970 42.059 -1.039 0.000 0.894 73 L HN 0.270 nan 8.230 nan 0.000 0.432 74 Q N -0.613 118.836 119.800 -0.585 0.000 2.123 74 Q HA -0.216 4.124 4.340 -0.001 0.000 0.199 74 Q C 2.080 177.906 176.000 -0.290 0.000 0.966 74 Q CA 1.261 56.863 55.803 -0.335 0.000 0.845 74 Q CB 0.012 28.653 28.738 -0.163 0.000 0.907 74 Q HN 0.322 nan 8.270 nan 0.000 0.439 75 E N -0.390 119.496 120.200 -0.524 0.000 2.112 75 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 75 E C 0.546 176.676 176.600 -0.783 0.000 0.979 75 E CA 1.174 57.112 56.400 -0.770 0.000 0.814 75 E CB 0.245 29.137 29.700 -1.348 0.000 0.762 75 E HN 0.394 nan 8.360 nan 0.000 0.460 76 Y N -1.695 118.525 120.300 -0.133 0.000 2.423 76 Y HA 0.433 4.983 4.550 -0.001 0.000 0.257 76 Y C 1.064 176.967 175.900 0.004 0.000 1.087 76 Y CA 0.010 58.083 58.100 -0.046 0.000 1.258 76 Y CB 0.258 38.710 38.460 -0.013 0.000 1.237 76 Y HN -0.000 nan 8.280 nan 0.000 0.517 77 G N 0.714 109.654 108.800 0.233 0.000 2.599 77 G HA2 0.361 4.321 3.960 -0.001 0.000 0.264 77 G HA3 0.361 4.321 3.960 -0.001 0.000 0.264 77 G C -0.846 174.172 174.900 0.196 0.000 1.200 77 G CA -0.388 44.874 45.100 0.271 0.000 0.896 77 G HN -0.084 nan 8.290 nan 0.000 0.536 78 K N -0.354 120.207 120.400 0.268 0.000 2.235 78 K HA 0.412 4.731 4.320 -0.001 0.000 0.266 78 K C -0.684 176.127 176.600 0.352 0.000 0.980 78 K CA -0.838 55.608 56.287 0.265 0.000 0.849 78 K CB 1.266 33.912 32.500 0.242 0.000 1.098 78 K HN 0.208 nan 8.250 nan 0.000 0.445 79 L N 6.868 128.254 121.223 0.271 0.000 2.385 79 L HA 0.130 4.470 4.340 -0.001 0.000 0.281 79 L C 0.475 177.426 176.870 0.134 0.000 1.106 79 L CA 0.424 55.387 54.840 0.205 0.000 0.856 79 L CB 0.003 42.148 42.059 0.143 0.000 1.186 79 L HN 0.747 nan 8.230 nan 0.000 0.453 80 I N 3.939 124.592 120.570 0.139 0.000 2.522 80 I HA 0.068 4.238 4.170 -0.001 0.000 0.240 80 I C 0.847 177.008 176.117 0.073 0.000 1.078 80 I CA 0.952 62.328 61.300 0.127 0.000 1.422 80 I CB -0.400 37.755 38.000 0.260 0.000 1.188 80 I HN 0.508 nan 8.210 nan 0.000 0.442 81 M N 1.374 121.015 119.600 0.069 0.000 2.043 81 M HA 0.165 4.645 4.480 -0.001 0.000 0.322 81 M C -0.815 175.475 176.300 -0.016 0.000 0.962 81 M CA -0.438 54.895 55.300 0.054 0.000 0.927 81 M CB 1.335 34.000 32.600 0.108 0.000 1.466 81 M HN -0.073 nan 8.290 nan 0.000 0.412 82 D N 2.681 123.080 120.400 -0.002 0.000 2.435 82 D HA 0.417 5.057 4.640 -0.001 0.000 0.230 82 D C 0.936 177.236 176.300 -0.001 0.000 1.215 82 D CA 1.219 55.209 54.000 -0.017 0.000 0.947 82 D CB 0.314 41.121 40.800 0.012 0.000 1.048 82 D HN 0.878 nan 8.370 nan 0.000 0.512 83 G N 4.250 113.041 108.800 -0.014 0.000 2.604 83 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.205 83 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.205 83 G C 0.471 175.378 174.900 0.011 0.000 1.186 83 G CA -0.408 44.695 45.100 0.006 0.000 0.753 83 G HN 0.489 nan 8.290 nan 0.000 0.526 84 N N 1.615 120.325 118.700 0.017 0.000 2.598 84 N HA 0.652 5.391 4.740 -0.001 0.000 0.309 84 N C 1.265 176.790 175.510 0.024 0.000 1.645 84 N CA 0.914 53.974 53.050 0.018 0.000 0.936 84 N CB 0.969 39.467 38.487 0.017 0.000 1.323 84 N HN 0.699 nan 8.380 nan 0.000 0.497 85 A N 0.033 122.864 122.820 0.019 0.000 1.870 85 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 85 A C 2.072 179.659 177.584 0.005 0.000 1.286 85 A CA 2.121 54.169 52.037 0.018 0.000 0.682 85 A CB -1.023 17.977 19.000 -0.000 0.000 0.844 85 A HN 0.194 nan 8.150 nan 0.000 0.460 86 V N 0.388 120.295 119.914 -0.011 0.000 2.380 86 V HA -0.289 3.830 4.120 -0.001 0.000 0.251 86 V C 2.633 178.724 176.094 -0.005 0.000 1.063 86 V CA 2.559 64.846 62.300 -0.022 0.000 1.055 86 V CB -0.772 31.040 31.823 -0.019 0.000 0.657 86 V HN 0.786 nan 8.190 nan 0.000 0.455 87 E N 0.147 120.349 120.200 0.004 0.000 2.021 87 E HA -0.179 4.171 4.350 -0.001 0.000 0.189 87 E C 2.184 178.791 176.600 0.011 0.000 0.980 87 E CA 1.726 58.128 56.400 0.003 0.000 0.803 87 E CB -0.198 29.500 29.700 -0.003 0.000 0.766 87 E HN 0.607 nan 8.360 nan 0.000 0.449 88 T N 1.699 116.271 114.554 0.030 0.000 2.897 88 T HA -0.129 4.221 4.350 -0.001 0.000 0.271 88 T C 1.920 176.707 174.700 0.145 0.000 1.084 88 T CA 1.068 63.200 62.100 0.053 0.000 1.123 88 T CB -0.146 68.785 68.868 0.105 0.000 0.865 88 T HN 0.190 nan 8.240 nan 0.000 0.496 89 I N 0.826 121.495 120.570 0.166 0.000 2.141 89 I HA -0.170 4.000 4.170 -0.001 0.000 0.236 89 I C 2.824 179.104 176.117 0.272 0.000 1.071 89 I CA 1.002 62.479 61.300 0.295 0.000 1.345 89 I CB -0.345 37.698 38.000 0.071 0.000 1.066 89 I HN 0.130 nan 8.210 nan 0.000 0.406 90 Q N 0.244 120.111 119.800 0.112 0.000 2.133 90 Q HA -0.245 4.094 4.340 -0.001 0.000 0.208 90 Q C 2.171 178.183 176.000 0.021 0.000 0.991 90 Q CA 2.255 58.098 55.803 0.066 0.000 0.867 90 Q CB -1.279 27.471 28.738 0.019 0.000 0.911 90 Q HN 0.485 nan 8.270 nan 0.000 0.417 91 T N 0.616 115.138 114.554 -0.055 0.000 2.849 91 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 91 T C 1.344 175.872 174.700 -0.286 0.000 1.066 91 T CA 1.492 63.470 62.100 -0.203 0.000 1.130 91 T CB -0.062 68.608 68.868 -0.331 0.000 0.864 91 T HN 0.374 nan 8.240 nan 0.000 0.481 92 H N -1.336 117.731 119.070 -0.005 0.000 2.373 92 H HA 0.270 4.825 4.556 -0.001 0.000 0.290 92 H C 1.224 176.373 175.328 -0.298 0.000 0.989 92 H CA 0.398 56.328 56.048 -0.197 0.000 1.250 92 H CB -0.204 29.360 29.762 -0.331 0.000 1.477 92 H HN 0.389 nan 8.280 nan 0.000 0.551 93 F N 1.628 121.650 119.950 0.120 0.000 2.732 93 F HA 0.180 4.706 4.527 -0.001 0.000 0.303 93 F C 1.040 176.848 175.800 0.013 0.000 1.110 93 F CA -0.163 57.869 58.000 0.053 0.000 1.355 93 F CB 0.079 39.098 39.000 0.032 0.000 1.081 93 F HN -0.146 nan 8.300 nan 0.000 0.565 94 S N 0.000 115.778 115.700 0.131 0.000 2.498 94 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 94 S CA 0.000 58.239 58.200 0.065 0.000 1.107 94 S CB 0.000 63.216 63.200 0.027 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517