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 2cg9_1_X DATA FIRST_RESID 12 DATA SEQUENCE WAQRSSTTDP ERNYVLITVS IADCDAPELT IKPSYIELKA QSKXXXXXXX DATA SEQUENCE VHHYQLHIDL YKEIIPEKTM HKVANGXXYF LKLYKKDLES EYWPRLTKEK DATA SEQUENCE VKYPYIKTDF DKWVDADEQD EVEA 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.474 176.519 -0.074 0.000 1.175 12 W CA 0.000 57.322 57.345 -0.039 0.000 1.226 12 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 13 A N 1.998 124.771 122.820 -0.078 0.000 2.280 13 A HA 0.707 5.027 4.320 -0.000 0.000 0.268 13 A C -0.206 177.318 177.584 -0.100 0.000 1.111 13 A CA -0.374 51.533 52.037 -0.216 0.000 0.814 13 A CB 0.980 19.696 19.000 -0.472 0.000 1.093 13 A HN 0.539 nan 8.150 nan 0.000 0.498 14 Q N -0.042 119.746 119.800 -0.020 0.000 2.309 14 Q HA 0.430 4.770 4.340 -0.000 0.000 0.270 14 Q C -0.610 175.451 176.000 0.102 0.000 1.023 14 Q CA -0.406 55.386 55.803 -0.018 0.000 0.758 14 Q CB 1.096 29.660 28.738 -0.290 0.000 1.247 14 Q HN 0.740 nan 8.270 nan 0.000 0.455 15 R N 1.050 121.621 120.500 0.118 0.000 2.679 15 R HA 0.311 4.651 4.340 -0.000 0.000 0.269 15 R C -0.285 176.018 176.300 0.004 0.000 1.076 15 R CA 0.132 56.215 56.100 -0.028 0.000 1.160 15 R CB 0.752 30.957 30.300 -0.158 0.000 1.054 15 R HN 0.717 nan 8.270 nan 0.000 0.507 16 S N 0.129 115.869 115.700 0.067 0.000 2.646 16 S HA 0.500 4.970 4.470 -0.000 0.000 0.276 16 S C -0.246 174.447 174.600 0.154 0.000 1.222 16 S CA -0.852 57.455 58.200 0.179 0.000 1.014 16 S CB 2.052 65.334 63.200 0.138 0.000 0.991 16 S HN 0.464 nan 8.310 nan 0.000 0.533 17 S N -0.409 115.396 115.700 0.176 0.000 2.851 17 S HA 0.850 5.320 4.470 -0.000 0.000 0.317 17 S C -1.070 173.529 174.600 -0.002 0.000 1.144 17 S CA -0.737 57.518 58.200 0.092 0.000 0.862 17 S CB 1.887 65.170 63.200 0.139 0.000 1.259 17 S HN 0.787 nan 8.310 nan 0.000 0.564 18 T N 1.954 116.490 114.554 -0.029 0.000 3.509 18 T HA 0.332 4.682 4.350 -0.000 0.000 0.330 18 T C -0.762 173.894 174.700 -0.073 0.000 0.851 18 T CA -0.558 61.496 62.100 -0.077 0.000 1.057 18 T CB 0.981 69.800 68.868 -0.081 0.000 1.023 18 T HN 0.553 nan 8.240 nan 0.000 0.470 19 T N 2.154 116.647 114.554 -0.102 0.000 2.816 19 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 19 T C -0.073 174.581 174.700 -0.077 0.000 0.993 19 T CA -0.628 61.425 62.100 -0.079 0.000 0.994 19 T CB 0.487 69.314 68.868 -0.068 0.000 1.025 19 T HN 0.817 nan 8.240 nan 0.000 0.529 20 D N -2.672 117.688 120.400 -0.066 0.000 4.013 20 D HA 0.135 4.775 4.640 -0.000 0.000 0.194 20 D C -3.297 172.886 176.300 -0.194 0.000 1.367 20 D CA -0.913 53.055 54.000 -0.053 0.000 1.349 20 D CB -1.281 39.487 40.800 -0.054 0.000 1.143 20 D HN 0.216 nan 8.370 nan 0.000 0.868 21 P HA 0.205 nan 4.420 nan 0.000 0.269 21 P C 0.155 177.197 177.300 -0.431 0.000 1.215 21 P CA 0.090 62.943 63.100 -0.411 0.000 0.780 21 P CB 1.080 32.569 31.700 -0.351 0.000 0.898 22 E N 1.146 120.980 120.200 -0.609 0.000 2.957 22 E HA 0.237 4.587 4.350 -0.000 0.000 0.169 22 E C 1.157 177.516 176.600 -0.402 0.000 0.757 22 E CA -0.660 55.399 56.400 -0.569 0.000 1.082 22 E CB 0.053 29.231 29.700 -0.870 0.000 1.896 22 E HN 0.206 nan 8.360 nan 0.000 0.365 23 R N 1.286 121.600 120.500 -0.312 0.000 2.055 23 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 23 R C 1.212 177.445 176.300 -0.112 0.000 1.143 23 R CA 2.402 58.418 56.100 -0.140 0.000 0.945 23 R CB -0.349 29.925 30.300 -0.043 0.000 0.841 23 R HN 0.622 nan 8.270 nan 0.000 0.429 24 N N -1.781 116.894 118.700 -0.042 0.000 2.171 24 N HA 0.058 4.798 4.740 -0.000 0.000 0.212 24 N C -0.475 175.110 175.510 0.124 0.000 1.184 24 N CA -0.570 52.519 53.050 0.065 0.000 0.888 24 N CB 0.527 39.089 38.487 0.125 0.000 1.038 24 N HN 0.220 nan 8.380 nan 0.000 0.517 25 Y N -2.438 117.795 120.300 -0.112 0.000 2.670 25 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 25 Y C -1.676 174.086 175.900 -0.229 0.000 1.185 25 Y CA -1.504 56.520 58.100 -0.127 0.000 1.053 25 Y CB 1.064 39.475 38.460 -0.082 0.000 1.298 25 Y HN -0.263 nan 8.280 nan 0.000 0.459 26 V N 3.030 122.915 119.914 -0.049 0.000 2.709 26 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 26 V C -0.553 175.588 176.094 0.078 0.000 1.062 26 V CA -0.790 61.420 62.300 -0.150 0.000 0.901 26 V CB 1.626 33.221 31.823 -0.381 0.000 1.003 26 V HN 0.875 nan 8.190 nan 0.000 0.425 27 L N 2.892 124.136 121.223 0.034 0.000 2.341 27 L HA 0.907 5.247 4.340 -0.000 0.000 0.267 27 L C -1.034 175.833 176.870 -0.005 0.000 1.009 27 L CA -0.699 54.138 54.840 -0.005 0.000 0.819 27 L CB 2.247 44.331 42.059 0.041 0.000 1.323 27 L HN 0.468 nan 8.230 nan 0.000 0.425 28 I N 0.708 121.272 120.570 -0.009 0.000 2.571 28 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 28 I C -0.781 175.359 176.117 0.039 0.000 1.115 28 I CA -0.094 61.229 61.300 0.038 0.000 1.045 28 I CB 2.592 40.668 38.000 0.127 0.000 1.238 28 I HN 0.704 nan 8.210 nan 0.000 0.424 29 T N 5.464 120.011 114.554 -0.012 0.000 2.758 29 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 29 T C 0.534 175.243 174.700 0.016 0.000 0.981 29 T CA -0.470 61.598 62.100 -0.054 0.000 0.965 29 T CB 1.444 70.151 68.868 -0.269 0.000 0.927 29 T HN 0.187 nan 8.240 nan 0.000 0.448 30 V N 1.996 121.983 119.914 0.121 0.000 5.049 30 V HA 0.723 4.843 4.120 -0.000 0.000 0.272 30 V C 0.687 176.847 176.094 0.111 0.000 1.299 30 V CA -0.621 61.747 62.300 0.114 0.000 0.684 30 V CB 0.553 32.453 31.823 0.128 0.000 1.251 30 V HN 1.040 nan 8.190 nan 0.000 0.380 31 S N 0.329 116.078 115.700 0.081 0.000 2.240 31 S HA 0.492 4.962 4.470 -0.000 0.000 0.234 31 S C -1.426 173.138 174.600 -0.060 0.000 0.850 31 S CA -0.467 57.785 58.200 0.087 0.000 1.015 31 S CB 0.303 63.556 63.200 0.088 0.000 1.268 31 S HN 0.648 nan 8.310 nan 0.000 0.384 32 I N 1.743 122.286 120.570 -0.045 0.000 3.066 32 I HA 0.723 4.893 4.170 -0.000 0.000 0.307 32 I C -0.391 175.712 176.117 -0.024 0.000 1.366 32 I CA -0.437 60.794 61.300 -0.115 0.000 0.972 32 I CB 2.082 39.853 38.000 -0.381 0.000 1.307 32 I HN 0.987 nan 8.210 nan 0.000 0.470 33 A N 3.300 126.121 122.820 0.001 0.000 2.366 33 A HA 0.390 4.710 4.320 -0.000 0.000 0.272 33 A C 0.112 177.708 177.584 0.020 0.000 1.135 33 A CA 0.069 52.111 52.037 0.009 0.000 0.804 33 A CB -0.155 18.861 19.000 0.026 0.000 1.064 33 A HN 0.802 nan 8.150 nan 0.000 0.499 34 D N 0.574 120.977 120.400 0.006 0.000 2.704 34 D HA -0.188 4.452 4.640 -0.000 0.000 0.232 34 D C 0.484 176.809 176.300 0.042 0.000 1.183 34 D CA 1.304 55.312 54.000 0.015 0.000 0.647 34 D CB -2.024 38.781 40.800 0.008 0.000 1.013 34 D HN 0.898 nan 8.370 nan 0.000 0.415 35 C N -0.581 118.758 119.300 0.064 0.000 2.601 35 C HA 0.589 5.049 4.460 -0.000 0.000 0.409 35 C C 0.467 175.521 174.990 0.106 0.000 1.293 35 C CA -0.754 58.323 59.018 0.098 0.000 2.101 35 C CB 1.742 29.557 27.740 0.126 0.000 2.639 35 C HN 0.377 nan 8.230 nan 0.000 0.592 36 D N 1.353 121.815 120.400 0.104 0.000 2.419 36 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 36 D C -0.031 176.338 176.300 0.115 0.000 1.014 36 D CA 0.614 54.673 54.000 0.099 0.000 0.919 36 D CB 2.019 42.860 40.800 0.070 0.000 1.366 36 D HN 1.542 nan 8.370 nan 0.000 0.490 37 A N 2.059 124.946 122.820 0.113 0.000 2.018 37 A HA -0.120 4.200 4.320 -0.000 0.000 0.263 37 A C -2.497 175.166 177.584 0.131 0.000 1.361 37 A CA -0.268 51.837 52.037 0.114 0.000 0.737 37 A CB -1.477 17.578 19.000 0.092 0.000 1.189 37 A HN 0.259 nan 8.150 nan 0.000 0.304 38 P HA 0.409 nan 4.420 nan 0.000 0.276 38 P C -0.162 177.186 177.300 0.081 0.000 1.264 38 P CA 0.107 63.321 63.100 0.189 0.000 0.769 38 P CB 0.789 32.815 31.700 0.543 0.000 0.840 39 E N 3.145 123.340 120.200 -0.009 0.000 1.932 39 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 39 E C -0.013 176.541 176.600 -0.077 0.000 1.159 39 E CA -0.196 56.193 56.400 -0.019 0.000 0.905 39 E CB -0.463 29.238 29.700 0.002 0.000 1.059 39 E HN 0.407 nan 8.360 nan 0.000 0.400 40 L N 1.394 122.568 121.223 -0.081 0.000 2.410 40 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 40 L C -0.574 176.263 176.870 -0.055 0.000 1.144 40 L CA -0.156 54.596 54.840 -0.147 0.000 0.863 40 L CB 0.662 42.597 42.059 -0.207 0.000 1.140 40 L HN 0.205 nan 8.230 nan 0.000 0.463 41 T N 5.384 119.918 114.554 -0.033 0.000 3.176 41 T HA 0.418 4.768 4.350 -0.000 0.000 0.337 41 T C -0.123 174.606 174.700 0.048 0.000 0.957 41 T CA -0.334 61.780 62.100 0.023 0.000 1.092 41 T CB 0.801 69.698 68.868 0.048 0.000 1.018 41 T HN 0.514 nan 8.240 nan 0.000 0.473 42 I N 2.380 122.985 120.570 0.057 0.000 2.517 42 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 42 I C 0.572 176.727 176.117 0.062 0.000 1.149 42 I CA -0.634 60.706 61.300 0.068 0.000 1.189 42 I CB -0.654 37.406 38.000 0.099 0.000 1.641 42 I HN 0.392 nan 8.210 nan 0.000 0.560 43 K N 3.750 124.200 120.400 0.084 0.000 2.350 43 K HA 0.175 4.495 4.320 -0.000 0.000 0.279 43 K C -1.290 175.343 176.600 0.054 0.000 1.027 43 K CA -1.368 54.993 56.287 0.124 0.000 0.969 43 K CB 0.883 33.550 32.500 0.279 0.000 0.954 43 K HN 0.006 nan 8.250 nan 0.000 0.474 44 P HA -0.262 nan 4.420 nan 0.000 0.219 44 P C 0.991 178.232 177.300 -0.098 0.000 1.158 44 P CA 1.642 64.733 63.100 -0.016 0.000 0.895 44 P CB 0.254 31.954 31.700 0.001 0.000 0.792 45 S N -4.400 111.186 115.700 -0.191 0.000 2.666 45 S HA 0.202 4.672 4.470 -0.000 0.000 0.239 45 S C -0.278 173.971 174.600 -0.585 0.000 1.031 45 S CA -0.468 57.478 58.200 -0.423 0.000 1.015 45 S CB -0.103 62.748 63.200 -0.583 0.000 0.981 45 S HN -0.080 nan 8.310 nan 0.000 0.547 46 Y N 0.616 120.875 120.300 -0.068 0.000 2.570 46 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 46 Y C -0.203 175.609 175.900 -0.147 0.000 1.014 46 Y CA -1.338 56.689 58.100 -0.122 0.000 1.063 46 Y CB 1.043 39.513 38.460 0.017 0.000 1.272 46 Y HN -0.034 nan 8.280 nan 0.000 0.477 47 I N 1.736 122.272 120.570 -0.056 0.000 2.582 47 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 47 I C -0.824 175.279 176.117 -0.023 0.000 1.066 47 I CA -0.922 60.356 61.300 -0.036 0.000 1.053 47 I CB 1.965 39.943 38.000 -0.038 0.000 1.241 47 I HN 0.755 nan 8.210 nan 0.000 0.421 48 E N 5.916 126.153 120.200 0.062 0.000 2.331 48 E HA 0.673 5.023 4.350 -0.000 0.000 0.275 48 E C -2.221 174.391 176.600 0.020 0.000 0.895 48 E CA -0.632 55.834 56.400 0.111 0.000 0.753 48 E CB 3.189 33.020 29.700 0.218 0.000 1.216 48 E HN 0.473 nan 8.360 nan 0.000 0.434 49 L N 3.644 124.869 121.223 0.004 0.000 2.526 49 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 49 L C -1.077 175.792 176.870 -0.002 0.000 0.943 49 L CA -0.148 54.654 54.840 -0.062 0.000 0.859 49 L CB 1.686 43.629 42.059 -0.194 0.000 1.313 49 L HN 0.593 nan 8.230 nan 0.000 0.406 50 K N 3.537 123.946 120.400 0.016 0.000 2.758 50 K HA 0.551 4.871 4.320 -0.000 0.000 0.208 50 K C -0.318 176.347 176.600 0.108 0.000 1.091 50 K CA -0.138 56.195 56.287 0.077 0.000 1.059 50 K CB 0.771 33.316 32.500 0.075 0.000 0.801 50 K HN 0.705 nan 8.250 nan 0.000 0.470 51 A N 2.393 125.262 122.820 0.082 0.000 2.492 51 A HA 0.068 4.388 4.320 -0.000 0.000 0.254 51 A C 0.179 177.890 177.584 0.210 0.000 1.091 51 A CA -0.190 51.917 52.037 0.117 0.000 0.768 51 A CB 0.190 19.232 19.000 0.071 0.000 1.028 51 A HN 0.419 nan 8.150 nan 0.000 0.498 52 Q N 2.209 122.129 119.800 0.200 0.000 2.230 52 Q HA 0.497 4.837 4.340 -0.000 0.000 0.248 52 Q C -0.229 175.873 176.000 0.170 0.000 0.915 52 Q CA -0.317 55.607 55.803 0.201 0.000 0.900 52 Q CB 0.955 29.772 28.738 0.131 0.000 1.229 52 Q HN 0.720 nan 8.270 nan 0.000 0.439 53 S N -0.269 115.549 115.700 0.197 0.000 2.578 53 S HA 0.686 5.156 4.470 -0.000 0.000 0.283 53 S C 0.322 174.941 174.600 0.032 0.000 1.195 53 S CA -0.323 57.960 58.200 0.139 0.000 1.050 53 S CB 1.187 64.524 63.200 0.229 0.000 1.012 53 S HN 0.897 nan 8.310 nan 0.000 0.511 63 H N 1.812 120.730 119.070 -0.254 0.000 2.744 63 H HA 0.558 5.114 4.556 -0.000 0.000 0.339 63 H C -0.962 174.086 175.328 -0.468 0.000 1.004 63 H CA -0.558 55.275 56.048 -0.359 0.000 1.257 63 H CB 1.562 31.124 29.762 -0.332 0.000 1.552 63 H HN 0.820 nan 8.280 nan 0.000 0.522 64 H N 2.548 121.559 119.070 -0.098 0.000 2.668 64 H HA 0.223 4.779 4.556 -0.000 0.000 0.303 64 H C -0.574 174.663 175.328 -0.151 0.000 1.074 64 H CA -0.008 56.019 56.048 -0.036 0.000 1.406 64 H CB 0.309 30.086 29.762 0.026 0.000 1.442 64 H HN 0.455 nan 8.280 nan 0.000 0.482 65 Y N 2.111 122.514 120.300 0.172 0.000 2.352 65 Y HA 0.260 4.810 4.550 -0.000 0.000 0.339 65 Y C 0.175 176.122 175.900 0.079 0.000 0.992 65 Y CA -0.796 57.362 58.100 0.096 0.000 1.100 65 Y CB 1.457 39.949 38.460 0.053 0.000 1.192 65 Y HN 0.605 nan 8.280 nan 0.000 0.458 66 Q N 3.039 122.951 119.800 0.187 0.000 2.389 66 Q HA 0.793 5.133 4.340 -0.000 0.000 0.277 66 Q C -2.170 173.865 176.000 0.057 0.000 1.082 66 Q CA -1.350 54.526 55.803 0.121 0.000 0.810 66 Q CB 3.142 31.963 28.738 0.139 0.000 1.374 66 Q HN 0.660 nan 8.270 nan 0.000 0.422 67 L N 1.091 122.347 121.223 0.056 0.000 2.526 67 L HA 0.575 4.915 4.340 -0.000 0.000 0.263 67 L C -2.210 174.734 176.870 0.123 0.000 0.943 67 L CA -0.101 54.764 54.840 0.042 0.000 0.859 67 L CB 2.421 44.484 42.059 0.007 0.000 1.313 67 L HN 0.932 nan 8.230 nan 0.000 0.406 68 H N 4.435 123.531 119.070 0.042 0.000 2.771 68 H HA 0.864 5.420 4.556 -0.000 0.000 0.361 68 H C -1.417 173.978 175.328 0.112 0.000 1.108 68 H CA -0.441 55.646 56.048 0.065 0.000 1.201 68 H CB 1.617 31.402 29.762 0.039 0.000 1.681 68 H HN 0.658 nan 8.280 nan 0.000 0.534 69 I N 1.126 121.428 120.570 -0.448 0.000 2.607 69 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 69 I C -1.171 174.815 176.117 -0.218 0.000 1.129 69 I CA -1.146 60.016 61.300 -0.229 0.000 1.042 69 I CB 2.306 40.247 38.000 -0.098 0.000 1.242 69 I HN 0.388 nan 8.210 nan 0.000 0.421 70 D N 6.153 126.545 120.400 -0.013 0.000 2.348 70 D HA 0.330 4.970 4.640 -0.000 0.000 0.253 70 D C 0.087 176.326 176.300 -0.101 0.000 1.161 70 D CA -0.087 53.927 54.000 0.024 0.000 0.876 70 D CB 1.061 41.946 40.800 0.142 0.000 1.160 70 D HN 0.265 nan 8.370 nan 0.000 0.459 71 L N 2.176 123.282 121.223 -0.196 0.000 2.472 71 L HA 0.016 4.356 4.340 -0.000 0.000 0.260 71 L C 1.151 177.928 176.870 -0.155 0.000 1.209 71 L CA 0.077 54.853 54.840 -0.107 0.000 0.817 71 L CB 0.173 42.168 42.059 -0.107 0.000 1.106 71 L HN 0.612 nan 8.230 nan 0.000 0.479 72 Y N 1.106 121.202 120.300 -0.339 0.000 2.365 72 Y HA 0.041 4.591 4.550 -0.000 0.000 0.293 72 Y C 0.983 176.451 175.900 -0.720 0.000 1.119 72 Y CA 1.076 58.847 58.100 -0.547 0.000 1.203 72 Y CB 0.457 38.511 38.460 -0.677 0.000 1.026 72 Y HN 0.511 nan 8.280 nan 0.000 0.549 73 K N -0.381 119.567 120.400 -0.753 0.000 2.318 73 K HA 0.201 4.521 4.320 -0.000 0.000 0.265 73 K C -1.357 175.124 176.600 -0.199 0.000 1.055 73 K CA -1.107 54.872 56.287 -0.513 0.000 0.896 73 K CB 1.541 33.731 32.500 -0.517 0.000 1.479 73 K HN -0.297 nan 8.250 nan 0.000 0.449 74 E N 2.329 122.472 120.200 -0.096 0.000 2.180 74 E HA 0.147 4.497 4.350 -0.000 0.000 0.283 74 E C -0.339 176.308 176.600 0.080 0.000 1.061 74 E CA -0.262 56.119 56.400 -0.032 0.000 0.861 74 E CB -0.051 29.623 29.700 -0.043 0.000 1.056 74 E HN 0.450 nan 8.360 nan 0.000 0.407 75 I N 1.073 121.683 120.570 0.067 0.000 3.264 75 I HA 0.369 4.539 4.170 -0.000 0.000 0.227 75 I C 0.142 176.302 176.117 0.072 0.000 1.290 75 I CA -0.596 60.758 61.300 0.091 0.000 0.734 75 I CB 0.468 38.443 38.000 -0.043 0.000 1.745 75 I HN 0.389 nan 8.210 nan 0.000 0.908 76 I N 0.347 120.974 120.570 0.095 0.000 2.537 76 I HA 0.304 4.474 4.170 -0.000 0.000 0.276 76 I C -2.061 174.118 176.117 0.103 0.000 1.063 76 I CA -1.371 59.981 61.300 0.087 0.000 1.144 76 I CB 1.150 39.205 38.000 0.091 0.000 1.252 76 I HN 0.347 nan 8.210 nan 0.000 0.480 77 P HA -0.171 nan 4.420 nan 0.000 0.226 77 P C 1.294 178.655 177.300 0.102 0.000 1.146 77 P CA 0.988 64.144 63.100 0.092 0.000 0.773 77 P CB 0.313 32.050 31.700 0.062 0.000 0.772 78 E N 0.213 120.464 120.200 0.085 0.000 2.016 78 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 78 E C 0.816 177.463 176.600 0.078 0.000 0.985 78 E CA 1.018 57.461 56.400 0.073 0.000 0.802 78 E CB -0.099 29.635 29.700 0.055 0.000 0.762 78 E HN -0.053 nan 8.360 nan 0.000 0.448 79 K N 1.538 121.987 120.400 0.082 0.000 2.403 79 K HA 0.134 4.454 4.320 -0.000 0.000 0.235 79 K C -0.971 175.679 176.600 0.083 0.000 1.142 79 K CA -0.033 56.293 56.287 0.066 0.000 1.114 79 K CB -0.014 32.512 32.500 0.044 0.000 1.777 79 K HN 0.087 nan 8.250 nan 0.000 0.424 80 T N 1.643 116.259 114.554 0.103 0.000 2.952 80 T HA 0.611 4.961 4.350 -0.000 0.000 0.305 80 T C -0.855 173.896 174.700 0.085 0.000 1.064 80 T CA -0.837 61.331 62.100 0.114 0.000 1.008 80 T CB 0.608 69.658 68.868 0.303 0.000 1.078 80 T HN 0.381 nan 8.240 nan 0.000 0.459 81 M N 3.517 123.118 119.600 0.002 0.000 2.294 81 M HA 0.728 5.208 4.480 -0.000 0.000 0.335 81 M C -0.779 175.534 176.300 0.022 0.000 1.079 81 M CA -0.480 54.814 55.300 -0.009 0.000 0.982 81 M CB 1.097 33.648 32.600 -0.081 0.000 1.651 81 M HN 0.731 nan 8.290 nan 0.000 0.437 82 H N 0.688 119.764 119.070 0.009 0.000 2.489 82 H HA 0.887 5.443 4.556 -0.000 0.000 0.343 82 H C -1.306 173.952 175.328 -0.117 0.000 1.086 82 H CA -0.827 55.244 56.048 0.039 0.000 1.198 82 H CB 1.326 31.263 29.762 0.290 0.000 1.490 82 H HN 0.913 nan 8.280 nan 0.000 0.504 83 K N 1.895 122.076 120.400 -0.365 0.000 2.499 83 K HA 0.648 4.968 4.320 -0.000 0.000 0.277 83 K C -1.694 174.465 176.600 -0.735 0.000 1.025 83 K CA -1.228 54.776 56.287 -0.471 0.000 0.900 83 K CB 2.244 34.568 32.500 -0.293 0.000 1.494 83 K HN 0.447 nan 8.250 nan 0.000 0.442 84 V N 0.117 119.733 119.914 -0.496 0.000 2.555 84 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 84 V C 0.150 176.120 176.094 -0.207 0.000 1.038 84 V CA 0.042 62.106 62.300 -0.393 0.000 0.887 84 V CB 1.187 32.864 31.823 -0.243 0.000 0.991 84 V HN 1.030 nan 8.190 nan 0.000 0.434 85 A N 4.990 127.720 122.820 -0.151 0.000 1.909 85 A HA 0.359 4.679 4.320 -0.000 0.000 0.210 85 A C 1.019 178.491 177.584 -0.188 0.000 1.273 85 A CA 1.280 53.234 52.037 -0.139 0.000 0.654 85 A CB -0.225 18.727 19.000 -0.080 0.000 0.945 85 A HN 1.177 nan 8.150 nan 0.000 0.471 86 N N -3.296 115.248 118.700 -0.261 0.000 2.544 86 N HA 0.359 5.099 4.740 -0.000 0.000 0.360 86 N C 0.287 175.663 175.510 -0.224 0.000 1.064 86 N CA 0.614 53.517 53.050 -0.246 0.000 1.820 86 N CB -0.315 38.002 38.487 -0.284 0.000 0.693 86 N HN 0.776 nan 8.380 nan 0.000 1.707 91 F N 3.779 123.844 119.950 0.191 0.000 2.427 91 F HA 0.655 5.182 4.527 -0.000 0.000 0.352 91 F C -0.626 175.258 175.800 0.141 0.000 1.100 91 F CA -0.804 57.277 58.000 0.135 0.000 1.191 91 F CB 0.864 39.918 39.000 0.090 0.000 1.128 91 F HN 0.685 nan 8.300 nan 0.000 0.533 92 L N 6.307 127.572 121.223 0.069 0.000 2.334 92 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 92 L C -1.259 175.686 176.870 0.125 0.000 1.014 92 L CA -0.365 54.536 54.840 0.101 0.000 0.815 92 L CB 1.481 43.547 42.059 0.011 0.000 1.268 92 L HN 0.708 nan 8.230 nan 0.000 0.428 93 K N 3.718 124.179 120.400 0.103 0.000 2.512 93 K HA 0.778 5.098 4.320 -0.000 0.000 0.263 93 K C -2.053 174.350 176.600 -0.328 0.000 0.966 93 K CA -0.732 55.547 56.287 -0.014 0.000 0.851 93 K CB 2.167 34.757 32.500 0.149 0.000 1.395 93 K HN 0.691 nan 8.250 nan 0.000 0.440 94 L N 2.038 122.863 121.223 -0.663 0.000 2.505 94 L HA 0.632 4.972 4.340 -0.000 0.000 0.259 94 L C -2.140 174.234 176.870 -0.826 0.000 0.952 94 L CA -0.435 54.005 54.840 -0.667 0.000 0.840 94 L CB 1.486 43.363 42.059 -0.304 0.000 1.358 94 L HN 0.731 nan 8.230 nan 0.000 0.409 95 Y N 1.748 122.081 120.300 0.055 0.000 2.519 95 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 95 Y C -0.718 175.227 175.900 0.074 0.000 1.089 95 Y CA -1.083 57.050 58.100 0.055 0.000 1.025 95 Y CB 1.313 39.811 38.460 0.064 0.000 1.318 95 Y HN 0.520 nan 8.280 nan 0.000 0.452 96 K N 2.642 123.180 120.400 0.230 0.000 2.202 96 K HA 0.365 4.685 4.320 -0.000 0.000 0.264 96 K C -0.292 176.410 176.600 0.170 0.000 1.010 96 K CA -0.497 55.898 56.287 0.181 0.000 0.940 96 K CB 0.843 33.415 32.500 0.121 0.000 0.983 96 K HN 0.774 nan 8.250 nan 0.000 0.475 97 K N 1.399 121.886 120.400 0.145 0.000 2.868 97 K HA 0.119 4.439 4.320 -0.000 0.000 0.304 97 K C -0.525 176.166 176.600 0.152 0.000 1.007 97 K CA -0.460 55.943 56.287 0.194 0.000 1.123 97 K CB 0.230 32.862 32.500 0.219 0.000 1.408 97 K HN 0.443 nan 8.250 nan 0.000 0.522 98 D N 0.297 120.790 120.400 0.154 0.000 2.938 98 D HA 0.237 4.877 4.640 -0.000 0.000 0.369 98 D C -1.082 175.257 176.300 0.066 0.000 1.301 98 D CA -0.023 54.031 54.000 0.089 0.000 0.805 98 D CB 0.165 41.005 40.800 0.066 0.000 1.161 98 D HN 0.317 nan 8.370 nan 0.000 0.474 99 L N -2.790 118.469 121.223 0.060 0.000 2.912 99 L HA 0.693 5.033 4.340 -0.000 0.000 0.233 99 L C 0.563 177.439 176.870 0.011 0.000 1.105 99 L CA -0.660 54.197 54.840 0.029 0.000 1.336 99 L CB 0.519 42.596 42.059 0.030 0.000 1.612 99 L HN -0.262 nan 8.230 nan 0.000 0.441 100 E N -0.515 119.675 120.200 -0.016 0.000 3.293 100 E HA 0.217 4.567 4.350 -0.000 0.000 0.218 100 E C -0.223 176.348 176.600 -0.048 0.000 1.112 100 E CA 1.132 57.519 56.400 -0.021 0.000 1.642 100 E CB 0.896 30.587 29.700 -0.015 0.000 1.630 100 E HN 0.682 nan 8.360 nan 0.000 0.820 101 S N 1.078 116.720 115.700 -0.097 0.000 2.598 101 S HA 0.489 4.959 4.470 -0.000 0.000 0.209 101 S C -0.457 173.895 174.600 -0.413 0.000 1.029 101 S CA -0.646 57.469 58.200 -0.141 0.000 1.172 101 S CB 0.845 64.017 63.200 -0.046 0.000 1.427 101 S HN -0.045 nan 8.310 nan 0.000 0.418 102 E N 1.105 120.985 120.200 -0.533 0.000 2.334 102 E HA 0.768 5.118 4.350 -0.000 0.000 0.256 102 E C -1.161 175.008 176.600 -0.718 0.000 0.958 102 E CA -0.950 54.805 56.400 -1.075 0.000 0.821 102 E CB 1.005 30.438 29.700 -0.445 0.000 1.269 102 E HN 0.544 nan 8.360 nan 0.000 0.413 103 Y N -1.316 119.083 120.300 0.165 0.000 2.298 103 Y HA 0.444 4.994 4.550 -0.000 0.000 0.322 103 Y C -1.363 174.654 175.900 0.195 0.000 1.138 103 Y CA -1.460 56.721 58.100 0.135 0.000 1.127 103 Y CB 0.510 38.996 38.460 0.044 0.000 1.178 103 Y HN 0.331 nan 8.280 nan 0.000 0.428 104 W N 5.289 126.551 121.300 -0.063 0.000 2.303 104 W HA 0.347 5.007 4.660 -0.000 0.000 0.318 104 W C -1.739 174.608 176.519 -0.287 0.000 1.362 104 W CA -2.374 54.769 57.345 -0.337 0.000 1.234 104 W CB 0.408 29.651 29.460 -0.361 0.000 1.248 104 W HN 0.414 nan 8.180 nan 0.000 0.546 105 P HA 0.021 nan 4.420 nan 0.000 0.249 105 P C -0.367 176.875 177.300 -0.097 0.000 1.229 105 P CA 0.679 63.721 63.100 -0.096 0.000 0.788 105 P CB 0.584 32.243 31.700 -0.068 0.000 1.072 106 R N -2.674 117.722 120.500 -0.174 0.000 2.789 106 R HA 0.395 4.735 4.340 -0.000 0.000 0.279 106 R C -0.317 176.030 176.300 0.078 0.000 1.010 106 R CA -0.933 55.144 56.100 -0.037 0.000 0.855 106 R CB 0.002 30.310 30.300 0.013 0.000 1.312 106 R HN -0.181 nan 8.270 nan 0.000 0.479 107 L N 0.386 121.680 121.223 0.119 0.000 2.316 107 L HA 0.160 4.500 4.340 -0.000 0.000 0.207 107 L C 0.749 177.724 176.870 0.176 0.000 1.070 107 L CA 1.091 56.079 54.840 0.246 0.000 0.820 107 L CB 0.504 42.623 42.059 0.099 0.000 0.992 107 L HN 0.966 nan 8.230 nan 0.000 0.466 108 T N -1.792 112.779 114.554 0.030 0.000 2.833 108 T HA 0.083 4.433 4.350 -0.000 0.000 0.312 108 T C 0.358 175.102 174.700 0.072 0.000 1.085 108 T CA -0.500 61.587 62.100 -0.022 0.000 0.955 108 T CB 0.464 69.216 68.868 -0.192 0.000 1.353 108 T HN 0.268 nan 8.240 nan 0.000 0.544 109 K N 0.619 121.036 120.400 0.028 0.000 3.167 109 K HA 0.354 4.674 4.320 -0.000 0.000 0.208 109 K C -0.263 176.363 176.600 0.044 0.000 1.159 109 K CA -0.764 55.516 56.287 -0.012 0.000 1.018 109 K CB 0.261 32.682 32.500 -0.132 0.000 0.927 109 K HN 0.744 nan 8.250 nan 0.000 0.476 110 E N 0.160 120.430 120.200 0.116 0.000 2.151 110 E HA 0.184 4.534 4.350 -0.000 0.000 0.197 110 E C -1.308 175.379 176.600 0.145 0.000 1.085 110 E CA -1.035 55.447 56.400 0.137 0.000 0.873 110 E CB 0.275 30.096 29.700 0.201 0.000 2.021 110 E HN 0.024 nan 8.360 nan 0.000 0.468 111 K N 1.789 122.266 120.400 0.128 0.000 2.263 111 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 111 K C -0.465 176.203 176.600 0.113 0.000 1.089 111 K CA -0.421 55.915 56.287 0.082 0.000 0.907 111 K CB 0.447 32.958 32.500 0.018 0.000 1.148 111 K HN 0.396 nan 8.250 nan 0.000 0.470 112 V N 2.656 122.666 119.914 0.160 0.000 2.229 112 V HA 0.281 4.401 4.120 -0.000 0.000 0.245 112 V C 0.404 176.555 176.094 0.095 0.000 1.243 112 V CA -0.303 62.148 62.300 0.252 0.000 1.176 112 V CB -0.082 31.851 31.823 0.183 0.000 1.323 112 V HN 0.734 nan 8.190 nan 0.000 0.499 113 K N 2.488 122.870 120.400 -0.030 0.000 2.593 113 K HA 0.358 4.678 4.320 -0.000 0.000 0.208 113 K C -0.453 176.082 176.600 -0.108 0.000 1.051 113 K CA -0.650 55.599 56.287 -0.063 0.000 1.111 113 K CB 0.166 32.614 32.500 -0.086 0.000 0.849 113 K HN 0.681 nan 8.250 nan 0.000 0.479 114 Y N 1.583 121.832 120.300 -0.086 0.000 2.713 114 Y HA -0.029 4.521 4.550 -0.000 0.000 0.341 114 Y C -1.145 174.651 175.900 -0.173 0.000 1.167 114 Y CA -1.532 56.469 58.100 -0.166 0.000 1.503 114 Y CB 0.399 38.669 38.460 -0.316 0.000 1.199 114 Y HN 0.263 nan 8.280 nan 0.000 0.525 115 P HA -0.231 nan 4.420 nan 0.000 0.216 115 P C 0.926 178.279 177.300 0.088 0.000 1.153 115 P CA 1.783 64.927 63.100 0.073 0.000 0.848 115 P CB -0.064 31.710 31.700 0.124 0.000 0.787 116 Y N -1.504 118.853 120.300 0.096 0.000 2.500 116 Y HA 0.403 4.953 4.550 -0.000 0.000 0.270 116 Y C 1.103 177.032 175.900 0.049 0.000 1.134 116 Y CA -0.726 57.414 58.100 0.067 0.000 1.293 116 Y CB -1.030 37.470 38.460 0.067 0.000 1.063 116 Y HN -0.269 nan 8.280 nan 0.000 0.534 117 I N 3.253 123.530 120.570 -0.488 0.000 2.322 117 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 117 I C -0.387 175.642 176.117 -0.147 0.000 1.060 117 I CA 0.175 61.289 61.300 -0.309 0.000 1.309 117 I CB 0.637 38.380 38.000 -0.428 0.000 1.415 117 I HN 0.160 nan 8.210 nan 0.000 0.492 118 K N 3.640 123.978 120.400 -0.104 0.000 2.443 118 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 118 K C -0.710 175.765 176.600 -0.208 0.000 0.972 118 K CA -0.840 55.380 56.287 -0.112 0.000 0.833 118 K CB 2.135 34.609 32.500 -0.043 0.000 1.317 118 K HN 0.351 nan 8.250 nan 0.000 0.441 119 T N 0.945 115.275 114.554 -0.374 0.000 2.884 119 T HA 0.015 4.365 4.350 -0.000 0.000 0.298 119 T C -0.306 173.943 174.700 -0.753 0.000 0.998 119 T CA -0.208 61.503 62.100 -0.648 0.000 1.124 119 T CB 0.473 68.701 68.868 -1.067 0.000 0.931 119 T HN 0.385 nan 8.240 nan 0.000 0.531 120 D N 2.027 122.155 120.400 -0.453 0.000 2.453 120 D HA 0.155 4.795 4.640 -0.000 0.000 0.223 120 D C 0.313 176.502 176.300 -0.185 0.000 1.183 120 D CA -0.716 53.128 54.000 -0.261 0.000 0.933 120 D CB -0.181 40.539 40.800 -0.133 0.000 1.038 120 D HN 0.455 nan 8.370 nan 0.000 0.513 121 F N 1.078 121.047 119.950 0.031 0.000 2.451 121 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 121 F C 2.092 177.992 175.800 0.166 0.000 1.101 121 F CA 0.185 58.249 58.000 0.107 0.000 1.436 121 F CB -0.014 38.979 39.000 -0.011 0.000 1.074 121 F HN 0.283 nan 8.300 nan 0.000 0.553 122 D N 0.835 121.368 120.400 0.222 0.000 2.097 122 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 122 D C 1.884 178.258 176.300 0.123 0.000 0.989 122 D CA 1.509 55.597 54.000 0.146 0.000 0.827 122 D CB 0.103 40.949 40.800 0.077 0.000 0.966 122 D HN 0.036 nan 8.370 nan 0.000 0.456 123 K N -0.970 119.487 120.400 0.095 0.000 2.284 123 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 123 K C 0.015 176.651 176.600 0.059 0.000 1.048 123 K CA -0.245 56.075 56.287 0.055 0.000 0.987 123 K CB -0.172 32.340 32.500 0.021 0.000 0.800 123 K HN 0.213 nan 8.250 nan 0.000 0.486 124 W N 1.027 122.291 121.300 -0.060 0.000 2.257 124 W HA 0.062 4.722 4.660 -0.000 0.000 0.337 124 W C 0.498 177.009 176.519 -0.014 0.000 1.321 124 W CA 0.283 57.588 57.345 -0.067 0.000 1.267 124 W CB 0.606 30.009 29.460 -0.095 0.000 1.187 124 W HN -0.081 nan 8.180 nan 0.000 0.565 125 V N 0.768 119.906 119.914 -1.292 0.000 4.060 125 V HA 0.164 4.284 4.120 -0.000 0.000 0.170 125 V C 0.281 175.397 176.094 -1.630 0.000 1.358 125 V CA 0.256 61.658 62.300 -1.497 0.000 1.213 125 V CB -1.193 30.266 31.823 -0.607 0.000 1.269 125 V HN 0.514 nan 8.190 nan 0.000 0.591 126 D N 0.029 119.902 120.400 -0.878 0.000 8.503 126 D HA -0.007 4.633 4.640 -0.000 0.000 0.291 126 D C 1.113 177.226 176.300 -0.312 0.000 2.442 126 D CA 2.728 56.461 54.000 -0.446 0.000 1.886 126 D CB -0.373 40.275 40.800 -0.253 0.000 0.994 126 D HN 1.850 nan 8.370 nan 0.000 0.906 127 A N 0.187 122.912 122.820 -0.159 0.000 3.275 127 A HA -0.287 4.033 4.320 -0.000 0.000 0.241 127 A C 0.966 178.489 177.584 -0.102 0.000 0.607 127 A CA 2.133 54.098 52.037 -0.119 0.000 1.181 127 A CB -1.249 17.693 19.000 -0.097 0.000 1.304 127 A HN 0.553 nan 8.150 nan 0.000 0.682 128 D N -0.716 119.597 120.400 -0.145 0.000 2.891 128 D HA 0.458 5.098 4.640 -0.000 0.000 0.332 128 D C 0.977 177.202 176.300 -0.124 0.000 1.369 128 D CA 0.276 54.208 54.000 -0.114 0.000 0.827 128 D CB 0.333 41.069 40.800 -0.106 0.000 1.141 128 D HN 0.603 nan 8.370 nan 0.000 0.464 129 E N 0.280 120.407 120.200 -0.122 0.000 2.002 129 E HA -0.208 4.142 4.350 -0.000 0.000 0.213 129 E C 1.187 177.738 176.600 -0.081 0.000 1.024 129 E CA 1.465 57.791 56.400 -0.124 0.000 0.876 129 E CB 0.029 29.664 29.700 -0.109 0.000 0.799 129 E HN 0.058 nan 8.360 nan 0.000 0.497 130 Q N 0.522 120.291 119.800 -0.051 0.000 2.365 130 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 130 Q C -0.714 175.268 176.000 -0.030 0.000 0.929 130 Q CA 0.390 56.174 55.803 -0.032 0.000 0.948 130 Q CB 0.434 29.162 28.738 -0.017 0.000 1.043 130 Q HN 0.305 nan 8.270 nan 0.000 0.505 131 D N -0.556 119.820 120.400 -0.040 0.000 3.058 131 D HA 0.055 4.695 4.640 -0.000 0.000 0.272 131 D C 0.097 176.372 176.300 -0.041 0.000 1.350 131 D CA -0.032 53.947 54.000 -0.034 0.000 0.863 131 D CB 0.318 41.100 40.800 -0.029 0.000 1.064 131 D HN 0.177 nan 8.370 nan 0.000 0.488 132 E N -0.019 120.156 120.200 -0.042 0.000 2.753 132 E HA 0.062 4.412 4.350 -0.000 0.000 0.218 132 E C -0.436 176.147 176.600 -0.027 0.000 0.956 132 E CA 0.057 56.434 56.400 -0.039 0.000 1.244 132 E CB 1.313 30.979 29.700 -0.056 0.000 1.114 132 E HN -0.060 nan 8.360 nan 0.000 0.530 133 V N 3.776 123.676 119.914 -0.023 0.000 2.055 133 V HA 0.128 4.248 4.120 -0.000 0.000 0.248 133 V C -0.116 175.970 176.094 -0.013 0.000 1.476 133 V CA 0.465 62.755 62.300 -0.016 0.000 1.417 133 V CB -0.766 31.049 31.823 -0.013 0.000 1.465 133 V HN 0.196 nan 8.190 nan 0.000 0.502 134 E N 1.922 122.115 120.200 -0.012 0.000 2.372 134 E HA 0.759 5.109 4.350 -0.000 0.000 0.279 134 E C -0.599 175.996 176.600 -0.008 0.000 0.946 134 E CA -0.882 55.513 56.400 -0.010 0.000 0.769 134 E CB 2.147 31.840 29.700 -0.011 0.000 1.230 134 E HN 0.274 nan 8.360 nan 0.000 0.442 135 A N 0.000 122.816 122.820 -0.006 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 135 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486