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 1ww7_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.020 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.880 68.868 0.021 0.000 0.612 3 T N 4.210 118.777 114.554 0.021 0.000 2.791 3 T HA 0.626 4.976 4.350 0.000 0.000 0.288 3 T C -0.053 174.664 174.700 0.029 0.000 0.999 3 T CA -0.473 61.640 62.100 0.022 0.000 0.952 3 T CB 1.310 70.188 68.868 0.017 0.000 0.938 3 T HN 0.596 nan 8.240 nan 0.000 0.444 4 S N 1.927 117.649 115.700 0.037 0.000 2.730 4 S HA 0.894 5.364 4.470 0.000 0.000 0.284 4 S C -0.027 174.600 174.600 0.045 0.000 1.153 4 S CA -0.821 57.410 58.200 0.051 0.000 0.995 4 S CB 1.282 64.524 63.200 0.070 0.000 1.058 4 S HN 0.937 nan 8.310 nan 0.000 0.552 5 A N 0.569 123.419 122.820 0.050 0.000 2.539 5 A HA 0.761 5.081 4.320 0.000 0.000 0.296 5 A C -1.492 176.089 177.584 -0.005 0.000 1.073 5 A CA -0.596 51.452 52.037 0.019 0.000 0.700 5 A CB 1.284 20.288 19.000 0.005 0.000 1.296 5 A HN 0.549 nan 8.150 nan 0.000 0.405 6 V N 2.658 122.537 119.914 -0.059 0.000 2.487 6 V HA 0.471 4.591 4.120 0.000 0.000 0.298 6 V C -0.628 175.347 176.094 -0.197 0.000 1.028 6 V CA -0.795 61.405 62.300 -0.167 0.000 0.860 6 V CB 1.703 33.444 31.823 -0.136 0.000 0.991 6 V HN 0.861 nan 8.190 nan 0.000 0.427 7 N N 4.467 123.007 118.700 -0.266 0.000 2.258 7 N HA 0.648 5.388 4.740 0.000 0.000 0.299 7 N C -1.269 173.938 175.510 -0.506 0.000 1.047 7 N CA -0.418 52.418 53.050 -0.358 0.000 0.814 7 N CB 2.915 41.243 38.487 -0.265 0.000 1.413 7 N HN 0.504 nan 8.380 nan 0.000 0.478 8 I N 2.324 122.522 120.570 -0.621 0.000 2.474 8 I HA 0.404 4.574 4.170 0.000 0.000 0.294 8 I C -1.139 174.568 176.117 -0.683 0.000 1.005 8 I CA -0.693 60.313 61.300 -0.491 0.000 1.113 8 I CB 1.085 38.919 38.000 -0.276 0.000 1.289 8 I HN 0.349 nan 8.210 nan 0.000 0.436 9 Y N 3.641 123.910 120.300 -0.052 0.000 2.477 9 Y HA 0.409 4.959 4.550 0.000 0.000 0.347 9 Y C -0.136 175.768 175.900 0.007 0.000 0.981 9 Y CA -1.046 57.041 58.100 -0.021 0.000 1.033 9 Y CB 1.603 40.052 38.460 -0.019 0.000 1.245 9 Y HN 0.408 nan 8.280 nan 0.000 0.455 10 N N 3.576 122.383 118.700 0.178 0.000 2.501 10 N HA 0.421 5.161 4.740 0.000 0.000 0.245 10 N C -1.214 174.392 175.510 0.160 0.000 0.974 10 N CA -0.232 52.897 53.050 0.132 0.000 0.941 10 N CB 1.241 39.779 38.487 0.085 0.000 1.122 10 N HN 0.587 nan 8.380 nan 0.000 0.507 11 I N 1.493 122.172 120.570 0.183 0.000 2.307 11 I HA 0.172 4.342 4.170 0.000 0.000 0.289 11 I C 0.605 176.890 176.117 0.279 0.000 1.021 11 I CA -0.343 61.089 61.300 0.220 0.000 1.224 11 I CB 0.905 39.061 38.000 0.260 0.000 1.376 11 I HN 0.133 nan 8.210 nan 0.000 0.470 12 S N 4.287 120.111 115.700 0.208 0.000 2.592 12 S HA 0.464 4.934 4.470 0.000 0.000 0.271 12 S C 0.480 175.161 174.600 0.135 0.000 1.326 12 S CA -0.734 57.572 58.200 0.177 0.000 1.024 12 S CB 1.341 64.597 63.200 0.092 0.000 0.921 12 S HN 0.726 nan 8.310 nan 0.000 0.527 13 A N 1.210 124.021 122.820 -0.015 0.000 2.524 13 A HA 0.494 4.814 4.320 0.000 0.000 0.250 13 A C 1.420 178.849 177.584 -0.259 0.000 1.078 13 A CA 0.313 52.070 52.037 -0.466 0.000 0.761 13 A CB -1.097 17.638 19.000 -0.441 0.000 1.012 13 A HN 1.707 nan 8.150 nan 0.000 0.500 14 G N 0.581 109.215 108.800 -0.276 0.000 2.176 14 G HA2 0.203 4.163 3.960 0.000 0.000 0.232 14 G HA3 0.203 4.163 3.960 0.000 0.000 0.232 14 G C 0.419 175.300 174.900 -0.032 0.000 0.986 14 G CA 0.401 45.431 45.100 -0.116 0.000 0.643 14 G HN 2.111 nan 8.290 nan 0.000 0.522 15 A N -0.519 122.302 122.820 0.001 0.000 2.288 15 A HA 0.944 5.264 4.320 0.000 0.000 0.328 15 A C 0.216 177.842 177.584 0.070 0.000 1.123 15 A CA 0.382 52.444 52.037 0.042 0.000 0.861 15 A CB 1.497 20.531 19.000 0.057 0.000 1.272 15 A HN 1.044 nan 8.150 nan 0.000 0.490 16 S N -0.912 114.819 115.700 0.051 0.000 2.526 16 S HA 0.634 5.104 4.470 0.000 0.000 0.293 16 S C -1.033 173.575 174.600 0.014 0.000 1.092 16 S CA -0.460 57.763 58.200 0.038 0.000 0.980 16 S CB 1.699 64.909 63.200 0.017 0.000 1.048 16 S HN 0.651 nan 8.310 nan 0.000 0.483 17 V N 2.629 122.531 119.914 -0.021 0.000 2.540 17 V HA 0.386 4.506 4.120 0.000 0.000 0.302 17 V C -0.830 175.179 176.094 -0.141 0.000 1.035 17 V CA -0.945 61.308 62.300 -0.077 0.000 0.873 17 V CB 2.006 33.752 31.823 -0.129 0.000 0.992 17 V HN 0.803 nan 8.190 nan 0.000 0.428 18 D N 4.557 124.895 120.400 -0.104 0.000 2.277 18 D HA 0.376 5.016 4.640 0.000 0.000 0.249 18 D C -0.127 176.087 176.300 -0.144 0.000 1.134 18 D CA -0.087 53.856 54.000 -0.095 0.000 0.863 18 D CB 1.937 42.716 40.800 -0.035 0.000 1.143 18 D HN 0.318 nan 8.370 nan 0.000 0.458 19 L N 1.541 122.667 121.223 -0.162 0.000 2.380 19 L HA 0.200 4.540 4.340 0.000 0.000 0.273 19 L C 1.564 178.461 176.870 0.045 0.000 1.138 19 L CA -0.495 54.264 54.840 -0.135 0.000 0.832 19 L CB 0.966 42.955 42.059 -0.116 0.000 1.124 19 L HN 0.442 nan 8.230 nan 0.000 0.454 20 A N 3.033 125.966 122.820 0.188 0.000 2.067 20 A HA 0.341 4.661 4.320 0.000 0.000 0.217 20 A C 0.957 178.593 177.584 0.086 0.000 1.156 20 A CA 1.067 53.182 52.037 0.130 0.000 0.683 20 A CB -0.057 19.025 19.000 0.138 0.000 0.808 20 A HN 0.733 nan 8.150 nan 0.000 0.455 21 A N 0.756 123.635 122.820 0.099 0.000 2.414 21 A HA 0.621 4.941 4.320 0.000 0.000 0.286 21 A C -2.963 174.651 177.584 0.050 0.000 1.073 21 A CA -1.564 50.509 52.037 0.061 0.000 0.727 21 A CB 0.904 19.937 19.000 0.054 0.000 1.215 21 A HN 0.124 nan 8.150 nan 0.000 0.430 22 P HA 0.176 nan 4.420 nan 0.000 0.267 22 P C -0.375 176.946 177.300 0.036 0.000 1.200 22 P CA 0.149 63.265 63.100 0.028 0.000 0.772 22 P CB 0.952 32.668 31.700 0.026 0.000 0.855 23 V N 2.815 122.752 119.914 0.038 0.000 2.350 23 V HA 0.331 4.451 4.120 0.000 0.000 0.276 23 V C 0.912 177.048 176.094 0.070 0.000 1.028 23 V CA 0.221 62.553 62.300 0.052 0.000 0.860 23 V CB 0.816 32.670 31.823 0.051 0.000 0.990 23 V HN 0.744 nan 8.190 nan 0.000 0.453 24 T N 2.756 117.347 114.554 0.062 0.000 2.724 24 T HA 0.349 4.699 4.350 0.000 0.000 0.274 24 T C 0.111 174.841 174.700 0.050 0.000 0.984 24 T CA -0.342 61.792 62.100 0.057 0.000 1.024 24 T CB 1.666 70.560 68.868 0.043 0.000 1.320 24 T HN 0.599 nan 8.240 nan 0.000 0.555 25 T N 1.657 116.231 114.554 0.034 0.000 2.800 25 T HA 0.382 4.732 4.350 0.000 0.000 0.283 25 T C 1.317 176.044 174.700 0.044 0.000 0.999 25 T CA 1.315 63.431 62.100 0.028 0.000 1.176 25 T CB -0.300 68.581 68.868 0.021 0.000 0.973 25 T HN 1.194 nan 8.240 nan 0.000 0.519 26 G N 3.383 112.213 108.800 0.049 0.000 2.213 26 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 26 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 26 G C -0.060 174.885 174.900 0.076 0.000 0.991 26 G CA -0.212 44.930 45.100 0.070 0.000 0.629 26 G HN 0.664 nan 8.290 nan 0.000 0.517 27 D N 0.171 120.611 120.400 0.066 0.000 2.423 27 D HA 0.702 5.343 4.640 0.000 0.000 0.255 27 D C 0.738 177.070 176.300 0.053 0.000 1.174 27 D CA 0.168 54.213 54.000 0.074 0.000 1.008 27 D CB 1.333 42.174 40.800 0.068 0.000 1.101 27 D HN 0.350 nan 8.370 nan 0.000 0.516 28 I N 0.060 120.663 120.570 0.055 0.000 2.769 28 I HA 0.345 4.516 4.170 0.000 0.000 0.298 28 I C -0.828 175.268 176.117 -0.035 0.000 1.128 28 I CA -1.103 60.170 61.300 -0.045 0.000 1.031 28 I CB 2.645 40.601 38.000 -0.073 0.000 1.235 28 I HN -0.038 nan 8.210 nan 0.000 0.423 29 V N 4.053 123.870 119.914 -0.162 0.000 2.577 29 V HA 0.643 4.763 4.120 0.000 0.000 0.303 29 V C -0.935 174.930 176.094 -0.381 0.000 1.042 29 V CA 0.214 62.358 62.300 -0.260 0.000 0.872 29 V CB 2.187 33.841 31.823 -0.282 0.000 0.998 29 V HN 0.828 nan 8.190 nan 0.000 0.423 30 T N 7.666 121.951 114.554 -0.448 0.000 2.841 30 T HA 0.624 4.974 4.350 0.000 0.000 0.285 30 T C -0.996 173.269 174.700 -0.726 0.000 0.991 30 T CA 0.001 61.789 62.100 -0.520 0.000 0.966 30 T CB 0.952 69.566 68.868 -0.424 0.000 0.962 30 T HN 0.454 nan 8.240 nan 0.000 0.438 31 F N 2.792 122.470 119.950 -0.454 0.000 2.410 31 F HA 0.608 5.136 4.527 0.000 0.000 0.349 31 F C -0.240 175.203 175.800 -0.594 0.000 1.117 31 F CA -1.028 56.728 58.000 -0.406 0.000 1.104 31 F CB 0.768 39.559 39.000 -0.349 0.000 1.122 31 F HN 0.446 nan 8.300 nan 0.000 0.483 32 F N 1.594 121.511 119.950 -0.054 0.000 2.426 32 F HA 0.427 4.954 4.527 0.000 0.000 0.348 32 F C 0.232 175.934 175.800 -0.165 0.000 1.124 32 F CA -0.686 57.256 58.000 -0.097 0.000 1.008 32 F CB 1.924 40.888 39.000 -0.061 0.000 1.139 32 F HN 0.295 nan 8.300 nan 0.000 0.452 33 S N 1.055 116.717 115.700 -0.063 0.000 2.449 33 S HA 0.326 4.796 4.470 0.000 0.000 0.310 33 S C 0.516 175.129 174.600 0.021 0.000 1.096 33 S CA -0.572 57.557 58.200 -0.118 0.000 1.095 33 S CB 0.886 63.884 63.200 -0.337 0.000 1.007 33 S HN 0.674 nan 8.310 nan 0.000 0.474 34 S N 3.166 118.889 115.700 0.039 0.000 2.710 34 S HA 0.609 5.079 4.470 0.000 0.000 0.224 34 S C 0.316 174.944 174.600 0.047 0.000 0.948 34 S CA -0.043 58.184 58.200 0.044 0.000 0.949 34 S CB -0.323 62.897 63.200 0.033 0.000 0.778 34 S HN 1.055 nan 8.310 nan 0.000 0.498 35 A N 0.310 123.166 122.820 0.060 0.000 2.608 35 A HA 0.741 5.061 4.320 0.000 0.000 0.292 35 A C -1.903 175.723 177.584 0.069 0.000 1.066 35 A CA -0.776 51.293 52.037 0.054 0.000 0.676 35 A CB 1.178 20.208 19.000 0.050 0.000 1.277 35 A HN 0.620 nan 8.150 nan 0.000 0.413 36 L N 1.660 122.888 121.223 0.008 0.000 2.504 36 L HA 0.509 4.849 4.340 0.000 0.000 0.265 36 L C -1.540 175.256 176.870 -0.123 0.000 0.975 36 L CA -0.329 54.469 54.840 -0.071 0.000 0.864 36 L CB 1.467 43.474 42.059 -0.087 0.000 1.212 36 L HN 0.600 nan 8.230 nan 0.000 0.416 37 N N 6.699 125.296 118.700 -0.171 0.000 2.817 37 N HA 0.334 5.074 4.740 0.000 0.000 0.234 37 N C 0.311 175.697 175.510 -0.207 0.000 1.066 37 N CA -0.153 52.805 53.050 -0.154 0.000 0.926 37 N CB 1.437 39.854 38.487 -0.116 0.000 1.176 37 N HN 0.662 nan 8.380 nan 0.000 0.506 38 L N 0.375 121.485 121.223 -0.189 0.000 2.693 38 L HA 0.021 4.361 4.340 0.000 0.000 0.235 38 L C 2.125 178.930 176.870 -0.108 0.000 1.127 38 L CA 0.105 54.836 54.840 -0.181 0.000 0.914 38 L CB 0.057 41.998 42.059 -0.197 0.000 1.193 38 L HN 0.334 nan 8.230 nan 0.000 0.502 39 S N 0.947 116.595 115.700 -0.087 0.000 2.413 39 S HA -0.310 4.160 4.470 0.000 0.000 0.237 39 S C 2.116 176.685 174.600 -0.052 0.000 1.044 39 S CA 1.270 59.435 58.200 -0.058 0.000 1.024 39 S CB -0.405 62.765 63.200 -0.049 0.000 0.829 39 S HN 0.405 nan 8.310 nan 0.000 0.475 40 A N 1.919 124.702 122.820 -0.061 0.000 1.972 40 A HA 0.416 4.736 4.320 0.000 0.000 0.219 40 A C 1.648 179.205 177.584 -0.044 0.000 1.169 40 A CA 1.191 53.198 52.037 -0.051 0.000 0.635 40 A CB -1.563 17.402 19.000 -0.059 0.000 0.810 40 A HN 1.894 nan 8.150 nan 0.000 0.446 41 G N -2.377 106.394 108.800 -0.049 0.000 2.795 41 G HA2 0.327 4.287 3.960 0.000 0.000 0.664 41 G HA3 0.327 4.287 3.960 0.000 0.000 0.664 41 G C 0.103 174.986 174.900 -0.029 0.000 1.381 41 G CA -0.367 44.712 45.100 -0.035 0.000 0.853 41 G HN 1.754 nan 8.290 nan 0.000 0.545 42 A N -0.159 122.651 122.820 -0.017 0.000 2.511 42 A HA 0.657 4.977 4.320 0.000 0.000 0.242 42 A C 2.033 179.608 177.584 -0.014 0.000 1.069 42 A CA 2.227 54.257 52.037 -0.011 0.000 0.763 42 A CB -0.110 18.890 19.000 -0.000 0.000 1.001 42 A HN 2.978 nan 8.150 nan 0.000 0.498 43 G N 1.302 110.092 108.800 -0.016 0.000 2.175 43 G HA2 -0.161 3.799 3.960 0.000 0.000 0.244 43 G HA3 -0.161 3.799 3.960 0.000 0.000 0.244 43 G C 0.511 175.398 174.900 -0.021 0.000 0.982 43 G CA 0.705 45.795 45.100 -0.017 0.000 0.641 43 G HN 2.093 nan 8.290 nan 0.000 0.527 44 S N 0.540 116.224 115.700 -0.027 0.000 2.610 44 S HA 0.697 5.167 4.470 0.000 0.000 0.273 44 S C -1.974 172.606 174.600 -0.034 0.000 1.274 44 S CA -1.010 57.172 58.200 -0.030 0.000 1.023 44 S CB 2.417 65.595 63.200 -0.037 0.000 0.962 44 S HN 0.238 nan 8.310 nan 0.000 0.523 45 P HA 0.273 nan 4.420 nan 0.000 0.225 45 P C -1.225 176.052 177.300 -0.040 0.000 1.813 45 P CA -0.288 62.792 63.100 -0.033 0.000 1.013 45 P CB -0.614 31.070 31.700 -0.027 0.000 1.961 46 N N 2.011 120.682 118.700 -0.048 0.000 2.346 46 N HA 0.220 4.960 4.740 0.000 0.000 0.289 46 N C -1.006 174.468 175.510 -0.059 0.000 1.027 46 N CA -0.323 52.691 53.050 -0.059 0.000 0.864 46 N CB 2.143 40.584 38.487 -0.077 0.000 1.370 46 N HN 0.279 nan 8.380 nan 0.000 0.481 47 N N 0.813 119.482 118.700 -0.052 0.000 2.533 47 N HA 0.186 4.926 4.740 0.000 0.000 0.289 47 N C -1.343 174.151 175.510 -0.025 0.000 1.103 47 N CA -0.334 52.692 53.050 -0.040 0.000 0.877 47 N CB 1.367 39.829 38.487 -0.042 0.000 1.419 47 N HN 0.452 nan 8.380 nan 0.000 0.517 48 T N 1.063 115.615 114.554 -0.003 0.000 2.888 48 T HA 0.835 5.185 4.350 0.000 0.000 0.284 48 T C -0.513 174.270 174.700 0.138 0.000 1.017 48 T CA -0.517 61.613 62.100 0.049 0.000 1.022 48 T CB 1.756 70.621 68.868 -0.005 0.000 1.013 48 T HN 0.451 nan 8.240 nan 0.000 0.465 49 A N 3.053 125.968 122.820 0.158 0.000 2.454 49 A HA 0.841 5.161 4.320 0.000 0.000 0.302 49 A C -1.134 176.550 177.584 0.167 0.000 1.079 49 A CA -0.991 51.096 52.037 0.084 0.000 0.731 49 A CB 1.380 20.404 19.000 0.040 0.000 1.299 49 A HN 0.922 nan 8.150 nan 0.000 0.413 50 L N 1.547 122.777 121.223 0.011 0.000 2.385 50 L HA 0.483 4.823 4.340 0.000 0.000 0.273 50 L C -0.966 175.884 176.870 -0.033 0.000 0.990 50 L CA -0.582 54.211 54.840 -0.078 0.000 0.821 50 L CB 2.307 44.142 42.059 -0.373 0.000 1.279 50 L HN 0.887 nan 8.230 nan 0.000 0.412 51 N N 3.118 121.869 118.700 0.085 0.000 2.225 51 N HA 0.706 5.446 4.740 0.000 0.000 0.298 51 N C -1.635 173.949 175.510 0.125 0.000 1.076 51 N CA -0.652 52.508 53.050 0.184 0.000 0.792 51 N CB 2.392 41.112 38.487 0.389 0.000 1.498 51 N HN 0.228 nan 8.380 nan 0.000 0.474 52 L N 1.920 123.198 121.223 0.091 0.000 2.305 52 L HA 0.551 4.891 4.340 0.000 0.000 0.284 52 L C -1.029 175.850 176.870 0.016 0.000 1.013 52 L CA -0.281 54.585 54.840 0.044 0.000 0.819 52 L CB 1.001 43.047 42.059 -0.021 0.000 1.227 52 L HN 0.413 nan 8.230 nan 0.000 0.417 53 L N 1.678 122.876 121.223 -0.041 0.000 2.342 53 L HA 0.723 5.063 4.340 0.000 0.000 0.271 53 L C 0.474 177.312 176.870 -0.052 0.000 1.008 53 L CA -0.524 54.245 54.840 -0.118 0.000 0.818 53 L CB 2.162 44.076 42.059 -0.242 0.000 1.296 53 L HN 0.687 nan 8.230 nan 0.000 0.427 54 S N -0.528 115.145 115.700 -0.044 0.000 2.707 54 S HA 0.211 4.681 4.470 0.000 0.000 0.276 54 S C 0.760 175.341 174.600 -0.032 0.000 1.179 54 S CA -0.433 57.762 58.200 -0.009 0.000 0.992 54 S CB 1.299 64.510 63.200 0.018 0.000 1.030 54 S HN 0.769 nan 8.310 nan 0.000 0.554 55 E N 0.312 120.504 120.200 -0.014 0.000 2.204 55 E HA -0.173 4.177 4.350 0.000 0.000 0.194 55 E C 1.569 178.155 176.600 -0.023 0.000 0.989 55 E CA 0.776 57.164 56.400 -0.019 0.000 0.824 55 E CB -0.248 29.448 29.700 -0.007 0.000 0.756 55 E HN 0.789 nan 8.360 nan 0.000 0.477 56 N N -1.104 117.584 118.700 -0.019 0.000 2.461 56 N HA -0.040 4.700 4.740 0.000 0.000 0.188 56 N C 0.643 176.131 175.510 -0.035 0.000 1.134 56 N CA 0.498 53.537 53.050 -0.019 0.000 0.878 56 N CB 0.292 38.775 38.487 -0.007 0.000 0.972 56 N HN 0.264 nan 8.380 nan 0.000 0.456 57 G N -0.052 108.711 108.800 -0.062 0.000 2.157 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 57 G C 0.093 174.908 174.900 -0.140 0.000 0.979 57 G CA 0.135 45.170 45.100 -0.109 0.000 0.650 57 G HN 0.526 nan 8.290 nan 0.000 0.529 58 A N -0.437 122.338 122.820 -0.075 0.000 2.351 58 A HA 0.656 4.976 4.320 0.000 0.000 0.257 58 A C -0.143 177.415 177.584 -0.043 0.000 1.087 58 A CA -0.201 51.830 52.037 -0.009 0.000 0.798 58 A CB 0.352 19.377 19.000 0.042 0.000 1.033 58 A HN 0.671 nan 8.150 nan 0.000 0.488 59 Y N 2.490 122.808 120.300 0.029 0.000 2.595 59 Y HA 0.233 4.783 4.550 0.000 0.000 0.347 59 Y C 1.068 177.073 175.900 0.175 0.000 1.025 59 Y CA -0.071 58.094 58.100 0.109 0.000 1.295 59 Y CB 0.589 39.133 38.460 0.140 0.000 1.147 59 Y HN 0.593 nan 8.280 nan 0.000 0.515 60 L N 2.600 123.973 121.223 0.250 0.000 2.093 60 L HA -0.064 4.276 4.340 0.000 0.000 0.208 60 L C -0.038 177.021 176.870 0.314 0.000 1.085 60 L CA 0.888 55.912 54.840 0.306 0.000 0.755 60 L CB 0.044 42.284 42.059 0.302 0.000 0.904 60 L HN 0.406 nan 8.230 nan 0.000 0.435 61 L N -0.994 120.330 121.223 0.168 0.000 2.516 61 L HA 0.377 4.717 4.340 0.000 0.000 0.267 61 L C -1.113 175.842 176.870 0.142 0.000 0.957 61 L CA -0.428 54.423 54.840 0.018 0.000 0.860 61 L CB 1.389 43.207 42.059 -0.403 0.000 1.265 61 L HN -0.041 nan 8.230 nan 0.000 0.403 62 H N 5.255 124.353 119.070 0.048 0.000 2.511 62 H HA 0.694 5.250 4.556 0.000 0.000 0.328 62 H C -1.308 173.889 175.328 -0.218 0.000 1.044 62 H CA -0.449 55.607 56.048 0.014 0.000 1.212 62 H CB 1.049 30.830 29.762 0.031 0.000 1.428 62 H HN 0.581 nan 8.280 nan 0.000 0.483 63 I N 4.846 125.032 120.570 -0.640 0.000 2.382 63 I HA 0.478 4.648 4.170 0.000 0.000 0.285 63 I C -0.491 175.047 176.117 -0.965 0.000 1.007 63 I CA -0.818 59.981 61.300 -0.835 0.000 1.142 63 I CB 1.454 39.118 38.000 -0.560 0.000 1.289 63 I HN 0.707 nan 8.210 nan 0.000 0.453 64 A N 6.912 129.091 122.820 -1.069 0.000 2.291 64 A HA 0.710 5.030 4.320 0.000 0.000 0.311 64 A C -0.958 176.219 177.584 -0.679 0.000 1.224 64 A CA -0.341 51.255 52.037 -0.734 0.000 0.821 64 A CB 0.266 18.923 19.000 -0.571 0.000 1.172 64 A HN 0.552 nan 8.150 nan 0.000 0.494 65 F N 2.113 121.894 119.950 -0.282 0.000 2.377 65 F HA 0.376 4.903 4.527 0.000 0.000 0.360 65 F C 0.915 176.607 175.800 -0.180 0.000 1.147 65 F CA 0.037 57.913 58.000 -0.208 0.000 1.170 65 F CB 0.958 39.840 39.000 -0.196 0.000 1.339 65 F HN 0.504 nan 8.300 nan 0.000 0.552 66 R N 3.860 124.326 120.500 -0.057 0.000 2.280 66 R HA 0.318 4.658 4.340 0.000 0.000 0.326 66 R C 0.907 177.190 176.300 -0.030 0.000 1.080 66 R CA -0.246 55.821 56.100 -0.056 0.000 1.002 66 R CB 0.631 30.875 30.300 -0.094 0.000 1.136 66 R HN 0.767 nan 8.270 nan 0.000 0.509 67 L N 1.652 122.859 121.223 -0.026 0.000 2.141 67 L HA -0.222 4.118 4.340 0.000 0.000 0.209 67 L C 2.525 179.380 176.870 -0.026 0.000 1.094 67 L CA 1.328 56.152 54.840 -0.026 0.000 0.763 67 L CB -0.217 41.814 42.059 -0.047 0.000 0.908 67 L HN 0.697 nan 8.230 nan 0.000 0.437 68 Q N 0.627 120.408 119.800 -0.032 0.000 2.030 68 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 68 Q C 1.626 177.612 176.000 -0.024 0.000 0.986 68 Q CA 1.947 57.732 55.803 -0.028 0.000 0.843 68 Q CB 0.092 28.811 28.738 -0.031 0.000 0.904 68 Q HN 0.533 nan 8.270 nan 0.000 0.420 69 E N -0.098 120.085 120.200 -0.029 0.000 2.479 69 E HA -0.017 4.333 4.350 0.000 0.000 0.193 69 E C -0.187 176.403 176.600 -0.017 0.000 1.049 69 E CA 0.038 56.423 56.400 -0.025 0.000 0.870 69 E CB 0.211 29.889 29.700 -0.036 0.000 0.944 69 E HN 0.337 nan 8.360 nan 0.000 0.492 70 N N 0.829 119.521 118.700 -0.013 0.000 2.714 70 N HA -0.175 4.565 4.740 0.000 0.000 0.253 70 N C -1.511 174.003 175.510 0.006 0.000 1.024 70 N CA 0.547 53.599 53.050 0.003 0.000 0.726 70 N CB -1.028 37.464 38.487 0.008 0.000 0.908 70 N HN 0.133 nan 8.380 nan 0.000 0.542 71 V N 0.531 120.437 119.914 -0.014 0.000 3.147 71 V HA 0.681 4.801 4.120 0.000 0.000 0.306 71 V C -0.697 175.341 176.094 -0.093 0.000 1.209 71 V CA -0.965 61.317 62.300 -0.030 0.000 1.023 71 V CB 2.064 33.862 31.823 -0.042 0.000 1.059 71 V HN 0.168 nan 8.190 nan 0.000 0.435 72 I N 4.472 124.956 120.570 -0.144 0.000 2.362 72 I HA 0.526 4.696 4.170 0.000 0.000 0.289 72 I C -0.615 175.198 176.117 -0.506 0.000 0.994 72 I CA -0.816 60.243 61.300 -0.403 0.000 1.158 72 I CB 1.804 39.559 38.000 -0.409 0.000 1.315 72 I HN 0.287 nan 8.210 nan 0.000 0.451 73 V N 6.514 126.027 119.914 -0.668 0.000 2.630 73 V HA 0.473 4.594 4.120 0.000 0.000 0.305 73 V C -0.622 174.957 176.094 -0.858 0.000 1.046 73 V CA -0.545 61.434 62.300 -0.535 0.000 0.934 73 V CB 1.732 33.344 31.823 -0.352 0.000 1.003 73 V HN 0.380 nan 8.190 nan 0.000 0.451 74 F N 3.088 122.908 119.950 -0.217 0.000 2.518 74 F HA 0.662 5.189 4.527 0.000 0.000 0.323 74 F C 0.205 175.944 175.800 -0.100 0.000 1.129 74 F CA -0.365 57.464 58.000 -0.286 0.000 0.920 74 F CB 1.855 40.638 39.000 -0.362 0.000 1.160 74 F HN 0.467 nan 8.300 nan 0.000 0.440 75 N N 0.293 119.040 118.700 0.079 0.000 3.106 75 N HA 0.615 5.355 4.740 0.000 0.000 0.253 75 N C -1.717 174.056 175.510 0.439 0.000 1.506 75 N CA -0.558 52.667 53.050 0.291 0.000 0.876 75 N CB 2.417 40.973 38.487 0.116 0.000 1.452 75 N HN 0.468 nan 8.380 nan 0.000 0.542 76 S N -0.480 115.555 115.700 0.558 0.000 2.588 76 S HA 0.820 5.290 4.470 0.000 0.000 0.275 76 S C -1.278 173.578 174.600 0.427 0.000 1.130 76 S CA -0.839 57.681 58.200 0.532 0.000 0.855 76 S CB 2.558 66.033 63.200 0.458 0.000 1.116 76 S HN 0.725 nan 8.310 nan 0.000 0.472 77 R N 0.477 121.108 120.500 0.219 0.000 2.634 77 R HA 0.408 4.748 4.340 0.000 0.000 0.263 77 R C -1.708 174.584 176.300 -0.012 0.000 1.060 77 R CA -0.896 55.178 56.100 -0.043 0.000 0.898 77 R CB 0.745 30.702 30.300 -0.571 0.000 1.253 77 R HN 0.466 nan 8.270 nan 0.000 0.461 78 Q N 1.327 121.105 119.800 -0.036 0.000 2.317 78 Q HA 0.357 4.697 4.340 0.000 0.000 0.229 78 Q C -2.162 173.810 176.000 -0.046 0.000 0.984 78 Q CA -1.743 54.053 55.803 -0.012 0.000 0.911 78 Q CB 1.022 29.755 28.738 -0.010 0.000 1.217 78 Q HN 0.461 nan 8.270 nan 0.000 0.501 79 P HA 0.002 nan 4.420 nan 0.000 0.268 79 P C -0.668 176.599 177.300 -0.055 0.000 1.205 79 P CA 0.402 63.486 63.100 -0.027 0.000 0.771 79 P CB 0.226 31.915 31.700 -0.018 0.000 0.858 80 N N -0.940 117.717 118.700 -0.070 0.000 2.693 80 N HA -0.207 4.533 4.740 0.000 0.000 0.249 80 N C -0.214 175.242 175.510 -0.091 0.000 1.119 80 N CA 0.334 53.339 53.050 -0.075 0.000 0.717 80 N CB -0.913 37.547 38.487 -0.045 0.000 1.071 80 N HN 0.515 nan 8.380 nan 0.000 0.555 81 A N 0.165 122.904 122.820 -0.136 0.000 2.435 81 A HA 0.817 5.137 4.320 0.000 0.000 0.296 81 A C -2.341 175.116 177.584 -0.211 0.000 1.147 81 A CA -1.116 50.844 52.037 -0.130 0.000 0.775 81 A CB 1.378 20.323 19.000 -0.092 0.000 1.340 81 A HN -0.001 nan 8.150 nan 0.000 0.427 82 P HA 0.229 nan 4.420 nan 0.000 0.276 82 P C -0.968 176.251 177.300 -0.135 0.000 1.244 82 P CA -0.340 62.675 63.100 -0.141 0.000 0.801 82 P CB 0.444 32.128 31.700 -0.027 0.000 1.006 83 W N 0.729 122.003 121.300 -0.044 0.000 2.193 83 W HA 0.118 4.777 4.660 -0.000 0.000 0.338 83 W C 1.103 177.625 176.519 0.005 0.000 1.310 83 W CA -0.413 56.908 57.345 -0.040 0.000 1.243 83 W CB -0.027 29.391 29.460 -0.069 0.000 1.165 83 W HN 0.220 nan 8.180 nan 0.000 0.566 84 L N 1.690 123.108 121.223 0.326 0.000 2.928 84 L HA 0.309 4.649 4.340 0.000 0.000 0.162 84 L C 0.190 177.177 176.870 0.196 0.000 1.540 84 L CA -1.053 53.914 54.840 0.212 0.000 1.836 84 L CB -0.774 41.400 42.059 0.192 0.000 2.626 84 L HN -0.029 nan 8.230 nan 0.000 0.549 85 V N 1.028 121.036 119.914 0.157 0.000 2.439 85 V HA 0.016 4.136 4.120 0.000 0.000 0.271 85 V C 0.196 176.389 176.094 0.165 0.000 1.040 85 V CA -0.252 62.125 62.300 0.127 0.000 1.002 85 V CB 0.126 32.001 31.823 0.087 0.000 1.000 85 V HN 0.638 nan 8.190 nan 0.000 0.477 86 E N 5.700 125.978 120.200 0.130 0.000 2.301 86 E HA 0.392 4.742 4.350 0.000 0.000 0.275 86 E C -0.829 175.861 176.600 0.149 0.000 1.030 86 E CA -0.876 55.604 56.400 0.133 0.000 0.852 86 E CB 1.101 30.819 29.700 0.030 0.000 1.060 86 E HN 0.532 nan 8.360 nan 0.000 0.401 87 Q N 2.581 122.521 119.800 0.233 0.000 2.274 87 Q HA 0.420 4.760 4.340 0.000 0.000 0.260 87 Q C -0.475 175.664 176.000 0.232 0.000 0.974 87 Q CA -0.584 55.362 55.803 0.238 0.000 0.876 87 Q CB 2.022 30.962 28.738 0.336 0.000 1.297 87 Q HN 0.592 nan 8.270 nan 0.000 0.446 88 R N 0.259 120.856 120.500 0.162 0.000 2.807 88 R HA 0.776 5.116 4.340 0.000 0.000 0.276 88 R C -0.861 175.519 176.300 0.134 0.000 0.979 88 R CA -1.035 55.138 56.100 0.121 0.000 0.928 88 R CB 1.561 31.886 30.300 0.041 0.000 1.191 88 R HN 0.251 nan 8.270 nan 0.000 0.471 89 V N 1.538 121.526 119.914 0.123 0.000 2.482 89 V HA 0.211 4.331 4.120 0.000 0.000 0.295 89 V C -0.152 175.980 176.094 0.064 0.000 1.026 89 V CA -0.678 61.689 62.300 0.113 0.000 0.856 89 V CB 2.004 33.937 31.823 0.183 0.000 1.001 89 V HN 0.811 nan 8.190 nan 0.000 0.424 90 S N 3.746 119.476 115.700 0.051 0.000 2.603 90 S HA 0.394 4.864 4.470 0.000 0.000 0.268 90 S C 0.013 174.644 174.600 0.052 0.000 1.317 90 S CA -0.353 57.871 58.200 0.040 0.000 1.012 90 S CB 0.223 63.442 63.200 0.032 0.000 0.926 90 S HN 0.988 nan 8.310 nan 0.000 0.539 91 N N -0.153 118.578 118.700 0.051 0.000 2.411 91 N HA -0.126 4.614 4.740 0.000 0.000 0.286 91 N C 0.358 175.932 175.510 0.107 0.000 1.382 91 N CA 0.301 53.391 53.050 0.067 0.000 0.630 91 N CB -1.257 37.265 38.487 0.059 0.000 0.904 91 N HN 0.266 nan 8.380 nan 0.000 0.516 92 V N 0.835 120.828 119.914 0.130 0.000 2.270 92 V HA -0.264 3.856 4.120 0.000 0.000 0.245 92 V C 2.393 178.685 176.094 0.330 0.000 1.043 92 V CA 2.401 64.844 62.300 0.239 0.000 1.014 92 V CB -0.717 31.234 31.823 0.214 0.000 0.645 92 V HN 0.865 nan 8.190 nan 0.000 0.447 93 A N 0.301 123.244 122.820 0.205 0.000 1.978 93 A HA -0.249 4.071 4.320 0.000 0.000 0.220 93 A C 2.059 179.772 177.584 0.216 0.000 1.170 93 A CA 2.031 54.186 52.037 0.196 0.000 0.636 93 A CB -0.787 18.263 19.000 0.084 0.000 0.810 93 A HN 0.685 nan 8.150 nan 0.000 0.448 94 N N -0.294 118.500 118.700 0.156 0.000 2.223 94 N HA -0.153 4.587 4.740 0.000 0.000 0.185 94 N C 1.447 177.022 175.510 0.109 0.000 1.016 94 N CA 1.319 54.437 53.050 0.114 0.000 0.863 94 N CB -0.179 38.355 38.487 0.079 0.000 0.983 94 N HN 0.529 nan 8.380 nan 0.000 0.429 95 Q N -0.014 119.853 119.800 0.111 0.000 2.297 95 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 95 Q C 1.008 176.936 176.000 -0.119 0.000 0.962 95 Q CA 0.849 56.638 55.803 -0.024 0.000 0.879 95 Q CB -0.278 28.401 28.738 -0.099 0.000 0.947 95 Q HN 0.451 nan 8.270 nan 0.000 0.462 96 F N -0.224 119.773 119.950 0.078 0.000 2.727 96 F HA 0.216 4.743 4.527 0.000 0.000 0.302 96 F C 1.806 177.636 175.800 0.051 0.000 1.097 96 F CA -0.360 57.681 58.000 0.068 0.000 1.330 96 F CB -0.098 38.936 39.000 0.056 0.000 1.084 96 F HN -0.065 nan 8.300 nan 0.000 0.578 97 I N 0.236 120.918 120.570 0.186 0.000 2.236 97 I HA -0.327 3.843 4.170 0.000 0.000 0.249 97 I C 2.631 178.810 176.117 0.103 0.000 1.102 97 I CA 1.747 63.121 61.300 0.124 0.000 1.365 97 I CB -0.796 37.255 38.000 0.085 0.000 1.051 97 I HN 0.286 nan 8.210 nan 0.000 0.420 98 G N -0.274 108.582 108.800 0.094 0.000 2.471 98 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 98 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 98 G C 1.228 176.185 174.900 0.095 0.000 1.125 98 G CA 0.293 45.440 45.100 0.079 0.000 0.775 98 G HN 0.332 nan 8.290 nan 0.000 0.548 99 S N -0.476 115.307 115.700 0.138 0.000 2.873 99 S HA 0.415 4.885 4.470 0.000 0.000 0.248 99 S C 0.924 175.585 174.600 0.102 0.000 1.454 99 S CA 0.992 59.281 58.200 0.148 0.000 1.067 99 S CB -0.307 63.032 63.200 0.232 0.000 0.785 99 S HN 1.361 nan 8.310 nan 0.000 0.472 100 G N -1.540 107.313 108.800 0.089 0.000 2.220 100 G HA2 0.494 4.454 3.960 0.000 0.000 0.221 100 G HA3 0.494 4.454 3.960 0.000 0.000 0.221 100 G C 0.484 175.413 174.900 0.048 0.000 2.189 100 G CA 0.064 45.198 45.100 0.058 0.000 1.153 100 G HN 1.583 nan 8.290 nan 0.000 0.621 101 G N 0.436 109.259 108.800 0.037 0.000 2.253 101 G HA2 -0.053 3.907 3.960 0.000 0.000 0.251 101 G HA3 -0.053 3.907 3.960 0.000 0.000 0.251 101 G C 0.452 175.378 174.900 0.043 0.000 0.998 101 G CA 1.375 46.493 45.100 0.030 0.000 0.621 101 G HN 1.967 nan 8.290 nan 0.000 0.524 102 K N -1.368 119.070 120.400 0.064 0.000 2.571 102 K HA 0.887 5.207 4.320 0.000 0.000 0.289 102 K C -0.710 175.963 176.600 0.121 0.000 1.028 102 K CA -0.513 55.823 56.287 0.082 0.000 0.895 102 K CB 1.499 34.047 32.500 0.079 0.000 1.534 102 K HN 1.618 nan 8.250 nan 0.000 0.421 103 A N 0.834 123.727 122.820 0.120 0.000 2.601 103 A HA 0.678 4.998 4.320 0.000 0.000 0.291 103 A C -1.577 176.034 177.584 0.045 0.000 1.075 103 A CA -1.021 51.112 52.037 0.160 0.000 0.671 103 A CB 1.587 20.799 19.000 0.354 0.000 1.277 103 A HN 0.879 nan 8.150 nan 0.000 0.417 104 M N 0.078 119.684 119.600 0.011 0.000 2.446 104 M HA 0.832 5.312 4.480 0.000 0.000 0.294 104 M C -1.848 174.381 176.300 -0.119 0.000 1.158 104 M CA -0.837 54.364 55.300 -0.165 0.000 0.899 104 M CB 2.135 34.580 32.600 -0.259 0.000 1.687 104 M HN 0.363 nan 8.290 nan 0.000 0.455 105 V N 1.680 121.515 119.914 -0.132 0.000 2.444 105 V HA 0.565 4.685 4.120 0.000 0.000 0.294 105 V C -0.470 175.626 176.094 0.004 0.000 1.022 105 V CA -0.312 61.995 62.300 0.013 0.000 0.850 105 V CB 1.860 33.756 31.823 0.121 0.000 0.992 105 V HN 1.013 nan 8.190 nan 0.000 0.426 106 T N 4.354 118.886 114.554 -0.037 0.000 2.797 106 T HA 0.614 4.964 4.350 0.000 0.000 0.279 106 T C -0.415 174.216 174.700 -0.114 0.000 0.991 106 T CA -0.402 61.601 62.100 -0.161 0.000 0.979 106 T CB 1.727 70.435 68.868 -0.266 0.000 0.943 106 T HN 0.347 nan 8.240 nan 0.000 0.444 107 V N 4.296 124.110 119.914 -0.166 0.000 2.409 107 V HA 0.481 4.601 4.120 0.000 0.000 0.291 107 V C -0.860 175.138 176.094 -0.159 0.000 1.020 107 V CA -0.877 61.396 62.300 -0.045 0.000 0.848 107 V CB 0.766 32.608 31.823 0.033 0.000 0.990 107 V HN 0.793 nan 8.190 nan 0.000 0.430 108 F N 2.677 122.642 119.950 0.026 0.000 2.410 108 F HA 0.395 4.923 4.527 0.000 0.000 0.349 108 F C 0.526 176.221 175.800 -0.176 0.000 1.117 108 F CA -0.470 57.438 58.000 -0.153 0.000 1.104 108 F CB 1.200 39.996 39.000 -0.340 0.000 1.122 108 F HN 0.420 nan 8.300 nan 0.000 0.483 109 D N 3.225 123.637 120.400 0.020 0.000 2.411 109 D HA 0.069 4.709 4.640 0.000 0.000 0.225 109 D C 0.384 176.605 176.300 -0.132 0.000 1.156 109 D CA -0.075 53.932 54.000 0.011 0.000 0.874 109 D CB 0.187 41.050 40.800 0.105 0.000 1.034 109 D HN 0.504 nan 8.370 nan 0.000 0.502 110 H N 2.981 122.074 119.070 0.039 0.000 2.567 110 H HA 0.220 4.776 4.556 0.000 0.000 0.294 110 H C 1.642 176.942 175.328 -0.046 0.000 1.050 110 H CA 0.508 56.562 56.048 0.009 0.000 1.168 110 H CB 0.527 30.292 29.762 0.006 0.000 1.422 110 H HN 0.733 nan 8.280 nan 0.000 0.562 111 G N 2.119 110.910 108.800 -0.016 0.000 5.155 111 G HA2 -0.405 3.555 3.960 0.000 0.000 0.239 111 G HA3 -0.405 3.555 3.960 0.000 0.000 0.239 111 G C 1.221 176.069 174.900 -0.086 0.000 1.409 111 G CA 0.538 45.612 45.100 -0.044 0.000 0.927 111 G HN 0.529 nan 8.290 nan 0.000 0.710 112 D N 1.544 121.916 120.400 -0.046 0.000 2.348 112 D HA 0.205 4.845 4.640 0.000 0.000 0.211 112 D C 0.908 177.163 176.300 -0.074 0.000 0.998 112 D CA 0.998 54.963 54.000 -0.058 0.000 0.873 112 D CB 0.318 41.096 40.800 -0.036 0.000 0.925 112 D HN 0.599 nan 8.370 nan 0.000 0.524 113 K N -1.052 119.312 120.400 -0.060 0.000 2.533 113 K HA 0.374 4.695 4.320 0.000 0.000 0.272 113 K C -1.725 174.883 176.600 0.013 0.000 0.985 113 K CA -0.787 55.495 56.287 -0.007 0.000 0.876 113 K CB 2.026 34.559 32.500 0.055 0.000 1.452 113 K HN -0.187 nan 8.250 nan 0.000 0.439 114 Y N 1.404 121.848 120.300 0.240 0.000 2.328 114 Y HA 0.240 4.790 4.550 0.000 0.000 0.337 114 Y C -0.169 175.857 175.900 0.211 0.000 0.966 114 Y CA -0.514 57.717 58.100 0.219 0.000 1.136 114 Y CB 1.933 40.525 38.460 0.220 0.000 1.170 114 Y HN 0.372 nan 8.280 nan 0.000 0.470 115 Q N 3.342 123.397 119.800 0.425 0.000 2.314 115 Q HA 0.626 4.966 4.340 0.000 0.000 0.259 115 Q C -1.634 174.560 176.000 0.323 0.000 0.951 115 Q CA -0.627 55.385 55.803 0.349 0.000 0.909 115 Q CB 1.103 30.099 28.738 0.431 0.000 1.236 115 Q HN 0.562 nan 8.270 nan 0.000 0.444 116 V N 4.422 124.433 119.914 0.162 0.000 2.435 116 V HA 0.503 4.623 4.120 0.000 0.000 0.290 116 V C -0.441 175.734 176.094 0.135 0.000 1.030 116 V CA -0.672 61.707 62.300 0.131 0.000 0.881 116 V CB 1.738 33.587 31.823 0.043 0.000 0.983 116 V HN 0.582 nan 8.190 nan 0.000 0.445 117 V N 5.794 125.799 119.914 0.151 0.000 2.638 117 V HA 0.516 4.636 4.120 0.000 0.000 0.306 117 V C -0.397 175.729 176.094 0.053 0.000 1.052 117 V CA -0.453 61.918 62.300 0.119 0.000 0.885 117 V CB 2.103 34.046 31.823 0.200 0.000 0.999 117 V HN 0.695 nan 8.190 nan 0.000 0.424 118 I N 4.791 125.358 120.570 -0.005 0.000 2.328 118 I HA 0.409 4.579 4.170 0.000 0.000 0.287 118 I C 0.752 176.829 176.117 -0.067 0.000 1.012 118 I CA 0.072 61.315 61.300 -0.095 0.000 1.195 118 I CB 0.476 38.297 38.000 -0.298 0.000 1.350 118 I HN 0.923 nan 8.210 nan 0.000 0.464 119 N N 4.123 122.808 118.700 -0.025 0.000 1.742 119 N HA -0.293 4.447 4.740 0.000 0.000 0.162 119 N C 0.549 176.078 175.510 0.031 0.000 0.678 119 N CA 1.641 54.701 53.050 0.017 0.000 1.210 119 N CB -0.436 38.070 38.487 0.032 0.000 1.358 119 N HN 0.682 nan 8.380 nan 0.000 0.440 120 E N 1.203 121.423 120.200 0.034 0.000 2.498 120 E HA 0.119 4.469 4.350 0.000 0.000 0.203 120 E C -0.277 176.345 176.600 0.037 0.000 1.013 120 E CA 0.030 56.456 56.400 0.044 0.000 0.927 120 E CB 0.514 30.239 29.700 0.041 0.000 1.012 120 E HN 0.169 nan 8.360 nan 0.000 0.482 121 K N 1.805 122.217 120.400 0.021 0.000 2.263 121 K HA 0.181 4.501 4.320 0.000 0.000 0.272 121 K C -0.780 175.833 176.600 0.022 0.000 1.033 121 K CA -0.190 56.106 56.287 0.015 0.000 0.884 121 K CB 1.112 33.611 32.500 -0.002 0.000 1.107 121 K HN -0.212 nan 8.250 nan 0.000 0.460 122 T N 3.328 117.899 114.554 0.030 0.000 2.799 122 T HA 0.025 4.375 4.350 0.000 0.000 0.296 122 T C 1.220 175.929 174.700 0.014 0.000 0.947 122 T CA -0.366 61.756 62.100 0.037 0.000 1.141 122 T CB 0.799 69.681 68.868 0.023 0.000 0.891 122 T HN 0.549 nan 8.240 nan 0.000 0.533 123 V N 2.246 122.166 119.914 0.011 0.000 3.644 123 V HA 0.588 4.708 4.120 0.000 0.000 0.267 123 V C 0.444 176.506 176.094 -0.054 0.000 1.277 123 V CA 0.181 62.482 62.300 0.003 0.000 1.096 123 V CB -0.325 31.529 31.823 0.052 0.000 0.828 123 V HN 0.786 nan 8.190 nan 0.000 0.446 124 I N -0.021 120.484 120.570 -0.108 0.000 2.763 124 I HA 0.360 4.531 4.170 0.000 0.000 0.292 124 I C -1.892 174.168 176.117 -0.094 0.000 1.610 124 I CA -0.372 60.825 61.300 -0.171 0.000 1.002 124 I CB 2.206 39.930 38.000 -0.461 0.000 1.416 124 I HN -0.020 nan 8.210 nan 0.000 0.479 125 Q N 5.681 125.459 119.800 -0.038 0.000 2.425 125 Q HA 0.252 4.592 4.340 0.000 0.000 0.254 125 Q C -1.520 174.516 176.000 0.060 0.000 1.032 125 Q CA -0.373 55.447 55.803 0.029 0.000 0.798 125 Q CB 1.440 30.178 28.738 0.000 0.000 1.210 125 Q HN 0.500 nan 8.270 nan 0.000 0.491 126 Y N 2.168 122.447 120.300 -0.036 0.000 2.425 126 Y HA 0.166 4.716 4.550 0.000 0.000 0.347 126 Y C -0.098 175.840 175.900 0.064 0.000 0.976 126 Y CA -0.218 57.879 58.100 -0.006 0.000 1.190 126 Y CB 0.847 39.304 38.460 -0.004 0.000 1.136 126 Y HN 0.296 nan 8.280 nan 0.000 0.517 127 T N 7.272 121.649 114.554 -0.295 0.000 2.853 127 T HA 0.095 4.445 4.350 0.000 0.000 0.298 127 T C -0.081 174.358 174.700 -0.435 0.000 0.978 127 T CA -0.317 61.627 62.100 -0.260 0.000 1.152 127 T CB 0.032 68.781 68.868 -0.200 0.000 0.914 127 T HN 0.515 nan 8.240 nan 0.000 0.539 128 K N 3.321 123.617 120.400 -0.173 0.000 2.448 128 K HA 0.047 4.367 4.320 0.000 0.000 0.278 128 K C 1.217 177.788 176.600 -0.047 0.000 1.009 128 K CA 0.032 56.296 56.287 -0.037 0.000 0.995 128 K CB 0.638 33.142 32.500 0.007 0.000 0.917 128 K HN 0.663 nan 8.250 nan 0.000 0.481 129 Q N 1.325 121.159 119.800 0.056 0.000 2.391 129 Q HA 0.178 4.518 4.340 0.000 0.000 0.211 129 Q C 0.031 176.096 176.000 0.107 0.000 0.908 129 Q CA 0.543 56.387 55.803 0.069 0.000 0.920 129 Q CB 0.517 29.332 28.738 0.127 0.000 1.056 129 Q HN 0.519 nan 8.270 nan 0.000 0.523 130 I N 0.444 121.108 120.570 0.157 0.000 2.548 130 I HA 0.222 4.392 4.170 0.000 0.000 0.287 130 I C -0.679 175.518 176.117 0.133 0.000 1.103 130 I CA -0.528 60.854 61.300 0.136 0.000 1.049 130 I CB 2.366 40.463 38.000 0.162 0.000 1.232 130 I HN -0.137 nan 8.210 nan 0.000 0.429 131 S N 3.155 118.903 115.700 0.080 0.000 2.632 131 S HA 0.912 5.382 4.470 0.000 0.000 0.271 131 S C 0.250 174.892 174.600 0.069 0.000 1.260 131 S CA -0.243 57.991 58.200 0.056 0.000 1.010 131 S CB 1.809 65.024 63.200 0.024 0.000 0.965 131 S HN 1.026 nan 8.310 nan 0.000 0.534 132 G N 0.467 109.304 108.800 0.062 0.000 2.361 132 G HA2 0.262 4.222 3.960 0.000 0.000 0.305 132 G HA3 0.262 4.222 3.960 0.000 0.000 0.305 132 G C -1.207 173.743 174.900 0.083 0.000 1.367 132 G CA -0.984 44.157 45.100 0.067 0.000 0.951 132 G HN 0.651 nan 8.290 nan 0.000 0.615 133 T N 1.178 115.773 114.554 0.068 0.000 2.882 133 T HA 0.609 4.959 4.350 0.000 0.000 0.287 133 T C 0.302 175.046 174.700 0.074 0.000 0.992 133 T CA -0.010 62.131 62.100 0.070 0.000 1.076 133 T CB 1.355 70.250 68.868 0.045 0.000 0.961 133 T HN 0.609 nan 8.240 nan 0.000 0.490 134 T N 2.437 117.042 114.554 0.085 0.000 2.749 134 T HA 0.298 4.648 4.350 0.000 0.000 0.295 134 T C 1.208 175.920 174.700 0.020 0.000 0.936 134 T CA -0.592 61.545 62.100 0.062 0.000 1.060 134 T CB 0.708 69.624 68.868 0.080 0.000 0.904 134 T HN 0.698 nan 8.240 nan 0.000 0.500 135 S N 1.365 117.062 115.700 -0.005 0.000 2.632 135 S HA 0.385 4.855 4.470 0.000 0.000 0.237 135 S C 0.580 175.146 174.600 -0.056 0.000 1.037 135 S CA -0.485 57.701 58.200 -0.023 0.000 1.009 135 S CB 0.483 63.674 63.200 -0.015 0.000 0.974 135 S HN 0.489 nan 8.310 nan 0.000 0.544 136 S N 0.174 115.837 115.700 -0.062 0.000 2.550 136 S HA 0.771 5.241 4.470 0.000 0.000 0.270 136 S C -1.933 172.631 174.600 -0.061 0.000 1.145 136 S CA -0.758 57.392 58.200 -0.083 0.000 0.852 136 S CB 1.274 64.430 63.200 -0.074 0.000 1.119 136 S HN 0.394 nan 8.310 nan 0.000 0.465 137 L N 2.902 124.093 121.223 -0.053 0.000 2.431 137 L HA 0.712 5.052 4.340 0.000 0.000 0.266 137 L C -0.544 176.369 176.870 0.072 0.000 0.978 137 L CA -0.698 54.163 54.840 0.035 0.000 0.822 137 L CB 2.440 44.547 42.059 0.078 0.000 1.310 137 L HN 0.778 nan 8.230 nan 0.000 0.409 138 S N 0.859 116.632 115.700 0.122 0.000 2.568 138 S HA 0.699 5.169 4.470 0.000 0.000 0.293 138 S C -1.454 173.287 174.600 0.235 0.000 1.089 138 S CA -0.701 57.592 58.200 0.156 0.000 0.945 138 S CB 2.341 65.620 63.200 0.132 0.000 1.077 138 S HN 0.507 nan 8.310 nan 0.000 0.485 139 Y N 2.217 122.564 120.300 0.078 0.000 2.349 139 Y HA 0.576 5.126 4.550 0.000 0.000 0.324 139 Y C -1.697 174.249 175.900 0.077 0.000 1.005 139 Y CA -1.508 56.633 58.100 0.067 0.000 1.240 139 Y CB 0.850 39.355 38.460 0.075 0.000 1.117 139 Y HN 0.840 nan 8.280 nan 0.000 0.463 140 N N 3.458 122.192 118.700 0.057 0.000 2.272 140 N HA 0.341 5.081 4.740 0.000 0.000 0.305 140 N C -1.232 174.231 175.510 -0.079 0.000 1.103 140 N CA -0.689 52.314 53.050 -0.077 0.000 0.791 140 N CB 2.214 40.729 38.487 0.048 0.000 1.356 140 N HN 0.436 nan 8.380 nan 0.000 0.486 141 S N 0.604 116.222 115.700 -0.137 0.000 2.695 141 S HA 0.140 4.611 4.470 0.000 0.000 0.275 141 S C 1.218 175.793 174.600 -0.041 0.000 1.203 141 S CA -0.507 57.642 58.200 -0.085 0.000 1.061 141 S CB 0.243 63.372 63.200 -0.120 0.000 1.152 141 S HN 0.447 nan 8.310 nan 0.000 0.495 142 T N 2.309 116.858 114.554 -0.010 0.000 2.699 142 T HA -0.066 4.284 4.350 0.000 0.000 0.268 142 T C 0.645 175.337 174.700 -0.014 0.000 1.036 142 T CA 1.361 63.462 62.100 0.000 0.000 1.147 142 T CB 0.021 68.897 68.868 0.013 0.000 0.862 142 T HN 0.480 nan 8.240 nan 0.000 0.446 143 E N -1.117 119.068 120.200 -0.025 0.000 2.366 143 E HA 0.479 4.829 4.350 0.000 0.000 0.278 143 E C 0.449 177.026 176.600 -0.038 0.000 0.923 143 E CA -0.029 56.353 56.400 -0.029 0.000 0.761 143 E CB 2.331 32.013 29.700 -0.029 0.000 1.231 143 E HN 0.266 nan 8.360 nan 0.000 0.443 144 G N 1.985 110.764 108.800 -0.035 0.000 2.594 144 G HA2 -0.295 3.665 3.960 0.000 0.000 0.297 144 G HA3 -0.295 3.665 3.960 0.000 0.000 0.297 144 G C -0.104 174.769 174.900 -0.045 0.000 1.273 144 G CA 0.506 45.582 45.100 -0.039 0.000 0.974 144 G HN 0.486 nan 8.290 nan 0.000 0.552 145 T N 0.218 114.741 114.554 -0.052 0.000 2.902 145 T HA 0.581 4.931 4.350 0.000 0.000 0.283 145 T C 0.615 175.271 174.700 -0.073 0.000 1.009 145 T CA 0.528 62.595 62.100 -0.054 0.000 1.051 145 T CB 1.596 70.434 68.868 -0.049 0.000 0.999 145 T HN 0.980 nan 8.240 nan 0.000 0.474 146 S N 0.776 116.441 115.700 -0.058 0.000 2.579 146 S HA 0.127 4.597 4.470 0.000 0.000 0.275 146 S C 1.494 175.999 174.600 -0.159 0.000 1.345 146 S CA -0.629 57.531 58.200 -0.066 0.000 1.031 146 S CB -0.173 63.068 63.200 0.068 0.000 0.892 146 S HN 0.647 nan 8.310 nan 0.000 0.529 147 I N 0.405 120.751 120.570 -0.374 0.000 3.793 147 I HA 0.369 4.539 4.170 0.000 0.000 0.315 147 I C -0.614 175.198 176.117 -0.509 0.000 1.275 147 I CA -0.089 60.886 61.300 -0.541 0.000 1.214 147 I CB -0.048 37.450 38.000 -0.837 0.000 1.018 147 I HN 0.233 nan 8.210 nan 0.000 0.439 148 F N 1.167 121.048 119.950 -0.115 0.000 2.631 148 F HA 0.548 5.076 4.527 0.000 0.000 0.350 148 F C 0.973 176.778 175.800 0.009 0.000 1.080 148 F CA -1.769 56.172 58.000 -0.097 0.000 1.026 148 F CB 0.753 39.653 39.000 -0.166 0.000 1.347 148 F HN -0.102 nan 8.300 nan 0.000 0.501 149 S N -1.133 114.712 115.700 0.242 0.000 2.584 149 S HA 0.109 4.579 4.470 0.000 0.000 0.270 149 S C 0.880 175.622 174.600 0.237 0.000 1.346 149 S CA -0.197 58.102 58.200 0.165 0.000 1.018 149 S CB 0.733 63.995 63.200 0.104 0.000 0.899 149 S HN 0.609 nan 8.310 nan 0.000 0.542 150 T N 0.749 115.409 114.554 0.176 0.000 2.699 150 T HA -0.064 4.286 4.350 0.000 0.000 0.268 150 T C 0.647 175.505 174.700 0.264 0.000 1.036 150 T CA 1.250 63.459 62.100 0.182 0.000 1.147 150 T CB -0.257 68.670 68.868 0.098 0.000 0.862 150 T HN 0.516 nan 8.240 nan 0.000 0.446 151 V N 1.725 121.761 119.914 0.203 0.000 2.448 151 V HA 0.469 4.589 4.120 0.000 0.000 0.295 151 V C -0.280 175.898 176.094 0.140 0.000 1.025 151 V CA -0.819 61.599 62.300 0.197 0.000 0.859 151 V CB 2.014 33.911 31.823 0.123 0.000 0.988 151 V HN 0.003 nan 8.190 nan 0.000 0.431 152 V N 4.081 124.063 119.914 0.112 0.000 2.483 152 V HA 0.411 4.531 4.120 0.000 0.000 0.295 152 V C 0.040 176.183 176.094 0.082 0.000 1.035 152 V CA -0.558 61.733 62.300 -0.015 0.000 0.896 152 V CB 1.871 33.516 31.823 -0.297 0.000 0.986 152 V HN 0.956 nan 8.190 nan 0.000 0.447 153 E N 3.139 123.403 120.200 0.107 0.000 2.174 153 E HA 0.675 5.025 4.350 0.000 0.000 0.282 153 E C -0.618 176.092 176.600 0.183 0.000 0.992 153 E CA -0.522 55.963 56.400 0.141 0.000 0.803 153 E CB 1.445 31.210 29.700 0.108 0.000 1.090 153 E HN 0.827 nan 8.360 nan 0.000 0.396 154 A N 3.838 126.731 122.820 0.123 0.000 2.342 154 A HA 0.585 4.906 4.320 0.000 0.000 0.323 154 A C -1.170 176.425 177.584 0.019 0.000 1.125 154 A CA -0.642 51.377 52.037 -0.031 0.000 0.785 154 A CB 1.535 20.460 19.000 -0.126 0.000 1.221 154 A HN 0.418 nan 8.150 nan 0.000 0.463 155 V N 2.244 122.112 119.914 -0.077 0.000 2.531 155 V HA 0.650 4.770 4.120 0.000 0.000 0.301 155 V C 0.202 176.119 176.094 -0.295 0.000 1.034 155 V CA -0.228 61.975 62.300 -0.160 0.000 0.865 155 V CB 1.952 33.724 31.823 -0.086 0.000 0.995 155 V HN 1.101 nan 8.190 nan 0.000 0.424 156 T N 1.267 115.641 114.554 -0.300 0.000 2.855 156 T HA 0.726 5.076 4.350 0.000 0.000 0.281 156 T C -1.135 173.329 174.700 -0.393 0.000 1.007 156 T CA -0.567 61.390 62.100 -0.238 0.000 1.009 156 T CB 1.335 70.180 68.868 -0.037 0.000 0.983 156 T HN 0.356 nan 8.240 nan 0.000 0.455 157 Y N 1.889 122.169 120.300 -0.033 0.000 2.464 157 Y HA 0.499 5.049 4.550 0.000 0.000 0.326 157 Y C 1.009 176.907 175.900 -0.004 0.000 0.969 157 Y CA -0.741 57.349 58.100 -0.016 0.000 1.270 157 Y CB 1.358 39.805 38.460 -0.021 0.000 1.103 157 Y HN 1.018 nan 8.280 nan 0.000 0.491 158 T N -1.721 112.895 114.554 0.103 0.000 2.940 158 T HA 0.660 5.010 4.350 0.000 0.000 0.288 158 T C 0.795 175.538 174.700 0.072 0.000 1.045 158 T CA -0.540 61.606 62.100 0.077 0.000 1.018 158 T CB 1.715 70.613 68.868 0.049 0.000 1.151 158 T HN 1.060 nan 8.240 nan 0.000 0.529 159 G N 0.279 109.114 108.800 0.059 0.000 2.198 159 G HA2 -0.169 3.791 3.960 0.000 0.000 0.257 159 G HA3 -0.169 3.791 3.960 0.000 0.000 0.257 159 G C 0.234 175.166 174.900 0.054 0.000 1.042 159 G CA 0.293 45.423 45.100 0.050 0.000 0.791 159 G HN 0.634 nan 8.290 nan 0.000 0.502 160 L N 0.311 121.571 121.223 0.063 0.000 2.189 160 L HA 0.615 4.955 4.340 0.000 0.000 0.199 160 L C 2.527 179.427 176.870 0.050 0.000 1.074 160 L CA 1.870 56.747 54.840 0.061 0.000 0.783 160 L CB -1.347 40.756 42.059 0.074 0.000 0.955 160 L HN 0.629 nan 8.230 nan 0.000 0.460 161 A N 0.000 122.850 122.820 0.051 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 52.063 52.037 0.044 0.000 0.836 161 A CB 0.000 19.026 19.000 0.043 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486