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 1xhn_1_A DATA FIRST_RESID 11 DATA SEQUENCE GSLPPREDAA RVARFVTHVS DWGALATIST LEAVRGRPFA DVLSLSDGPP DATA SEQUENCE GAGSGVPYFY LSPLQLSVSN LQENPYATLT XTLAQTNFcK KHGFDPQSPL DATA SEQUENCE cVHIXLSGTV TKVNETEXDI AKHSLFIRHP EXKTWPSSHN WFFAKLNITN DATA SEQUENCE IWVLDYFGGP KIVTPEEYYN VT 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 175.074 174.900 0.291 0.000 0.946 11 G CA 0.000 45.241 45.100 0.235 0.000 0.502 12 S N -0.067 115.708 115.700 0.126 0.000 2.690 12 S HA 0.778 5.248 4.470 -0.000 0.000 0.291 12 S C 0.000 174.326 174.600 -0.457 0.000 1.138 12 S CA -0.907 57.276 58.200 -0.030 0.000 1.013 12 S CB 2.368 65.575 63.200 0.011 0.000 1.053 12 S HN 0.755 nan 8.310 nan 0.000 0.539 13 L N 2.299 123.166 121.223 -0.593 0.000 2.499 13 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 13 L C -2.328 174.233 176.870 -0.515 0.000 1.195 13 L CA -1.042 53.240 54.840 -0.931 0.000 0.882 13 L CB -0.523 41.216 42.059 -0.533 0.000 1.133 13 L HN 0.514 nan 8.230 nan 0.000 0.483 14 P HA 0.222 nan 4.420 nan 0.000 0.273 14 P C -2.618 174.576 177.300 -0.176 0.000 1.250 14 P CA -1.057 61.899 63.100 -0.240 0.000 0.793 14 P CB -0.335 31.264 31.700 -0.169 0.000 1.011 15 P HA 0.100 nan 4.420 nan 0.000 0.263 15 P C 0.636 177.863 177.300 -0.122 0.000 1.195 15 P CA 0.319 63.351 63.100 -0.113 0.000 0.762 15 P CB 0.342 31.986 31.700 -0.094 0.000 0.799 16 R N 2.781 123.198 120.500 -0.139 0.000 2.152 16 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 16 R C 1.935 178.151 176.300 -0.141 0.000 1.117 16 R CA 1.569 57.585 56.100 -0.139 0.000 0.981 16 R CB -0.214 29.992 30.300 -0.157 0.000 0.870 16 R HN 0.661 nan 8.270 nan 0.000 0.451 17 E N 0.566 120.670 120.200 -0.161 0.000 2.204 17 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 17 E C 0.348 176.898 176.600 -0.084 0.000 0.990 17 E CA 0.871 57.194 56.400 -0.128 0.000 0.821 17 E CB -0.051 29.572 29.700 -0.128 0.000 0.750 17 E HN 0.031 nan 8.360 nan 0.000 0.477 18 D N 0.504 120.857 120.400 -0.079 0.000 2.563 18 D HA 0.209 4.849 4.640 -0.000 0.000 0.222 18 D C 0.617 176.890 176.300 -0.046 0.000 1.145 18 D CA 0.135 54.100 54.000 -0.058 0.000 1.001 18 D CB 0.879 41.644 40.800 -0.057 0.000 1.049 18 D HN 0.247 nan 8.370 nan 0.000 0.515 19 A N 2.880 125.677 122.820 -0.038 0.000 1.972 19 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 19 A C 2.161 179.748 177.584 0.006 0.000 1.169 19 A CA 1.560 53.584 52.037 -0.022 0.000 0.635 19 A CB -0.202 18.783 19.000 -0.025 0.000 0.810 19 A HN 0.535 nan 8.150 nan 0.000 0.446 20 A N 0.039 122.862 122.820 0.004 0.000 1.877 20 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 20 A C 2.261 179.853 177.584 0.014 0.000 1.186 20 A CA 1.592 53.649 52.037 0.034 0.000 0.620 20 A CB -0.492 18.512 19.000 0.007 0.000 0.822 20 A HN 0.547 nan 8.150 nan 0.000 0.443 21 R N -0.750 119.740 120.500 -0.017 0.000 2.081 21 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 21 R C 2.063 178.379 176.300 0.028 0.000 1.131 21 R CA 1.479 57.566 56.100 -0.021 0.000 0.960 21 R CB -0.645 29.633 30.300 -0.036 0.000 0.856 21 R HN 0.395 nan 8.270 nan 0.000 0.436 22 V N 1.120 121.045 119.914 0.018 0.000 2.332 22 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 22 V C 2.469 178.640 176.094 0.128 0.000 1.055 22 V CA 2.017 64.346 62.300 0.048 0.000 1.038 22 V CB -0.749 31.066 31.823 -0.013 0.000 0.651 22 V HN 0.426 nan 8.190 nan 0.000 0.450 23 A N -0.295 122.596 122.820 0.119 0.000 1.902 23 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 23 A C 2.371 180.100 177.584 0.243 0.000 1.181 23 A CA 1.473 53.623 52.037 0.188 0.000 0.623 23 A CB -0.453 18.692 19.000 0.241 0.000 0.818 23 A HN 0.388 nan 8.150 nan 0.000 0.443 24 R N -1.558 119.007 120.500 0.108 0.000 2.081 24 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 24 R C 1.925 178.254 176.300 0.048 0.000 1.131 24 R CA 1.384 57.440 56.100 -0.074 0.000 0.960 24 R CB -1.153 28.984 30.300 -0.272 0.000 0.856 24 R HN 0.641 nan 8.270 nan 0.000 0.436 25 F N 1.429 121.359 119.950 -0.033 0.000 2.065 25 F HA -0.269 4.258 4.527 0.000 0.000 0.298 25 F C 2.249 178.047 175.800 -0.003 0.000 1.112 25 F CA 1.564 59.556 58.000 -0.012 0.000 1.212 25 F CB -0.454 38.518 39.000 -0.047 0.000 0.975 25 F HN -0.271 nan 8.300 nan 0.000 0.476 26 V N 0.020 119.963 119.914 0.049 0.000 2.252 26 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 26 V C 2.360 178.391 176.094 -0.104 0.000 1.056 26 V CA 2.515 64.776 62.300 -0.065 0.000 1.022 26 V CB -1.337 30.513 31.823 0.045 0.000 0.641 26 V HN 0.475 nan 8.190 nan 0.000 0.445 27 T N -1.212 113.344 114.554 0.004 0.000 2.665 27 T HA -0.296 4.053 4.350 -0.000 0.000 0.268 27 T C 1.904 176.589 174.700 -0.025 0.000 1.035 27 T CA 2.303 64.418 62.100 0.024 0.000 1.151 27 T CB -0.408 68.544 68.868 0.141 0.000 0.862 27 T HN 0.683 nan 8.240 nan 0.000 0.438 28 H N 1.015 119.997 119.070 -0.147 0.000 2.353 28 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 28 H C 2.066 177.253 175.328 -0.235 0.000 1.090 28 H CA 1.644 57.588 56.048 -0.173 0.000 1.327 28 H CB -0.406 29.254 29.762 -0.171 0.000 1.383 28 H HN 0.261 nan 8.280 nan 0.000 0.508 29 V N -1.755 117.880 119.914 -0.465 0.000 3.380 29 V HA 0.105 4.225 4.120 -0.000 0.000 0.268 29 V C 0.736 176.638 176.094 -0.319 0.000 1.168 29 V CA 0.559 62.570 62.300 -0.481 0.000 1.156 29 V CB -0.414 31.057 31.823 -0.587 0.000 0.785 29 V HN 0.199 nan 8.190 nan 0.000 0.487 30 S N 1.871 117.415 115.700 -0.260 0.000 2.489 30 S HA 0.317 4.787 4.470 -0.000 0.000 0.277 30 S C 0.408 174.940 174.600 -0.112 0.000 1.230 30 S CA -0.221 57.848 58.200 -0.217 0.000 1.053 30 S CB 1.201 64.277 63.200 -0.206 0.000 0.955 30 S HN 0.545 nan 8.310 nan 0.000 0.488 31 D N 1.666 122.046 120.400 -0.033 0.000 2.354 31 D HA 0.117 4.757 4.640 -0.000 0.000 0.209 31 D C 0.347 176.925 176.300 0.463 0.000 1.015 31 D CA 0.409 54.531 54.000 0.203 0.000 0.867 31 D CB 0.395 41.316 40.800 0.201 0.000 0.933 31 D HN 0.713 nan 8.370 nan 0.000 0.520 32 W N -0.234 121.170 121.300 0.173 0.000 3.005 32 W HA 0.603 5.263 4.660 0.000 0.000 0.343 32 W C -0.717 175.890 176.519 0.148 0.000 1.243 32 W CA -1.139 56.312 57.345 0.177 0.000 1.186 32 W CB 0.584 30.138 29.460 0.157 0.000 1.453 32 W HN -0.145 nan 8.180 nan 0.000 0.575 33 G N -0.401 108.635 108.800 0.392 0.000 2.645 33 G HA2 0.695 4.655 3.960 -0.000 0.000 0.292 33 G HA3 0.695 4.655 3.960 -0.000 0.000 0.292 33 G C -2.150 172.972 174.900 0.369 0.000 1.415 33 G CA -0.351 44.861 45.100 0.186 0.000 0.785 33 G HN 0.927 nan 8.290 nan 0.000 0.483 34 A N -0.286 122.670 122.820 0.226 0.000 2.271 34 A HA 0.716 5.036 4.320 -0.000 0.000 0.317 34 A C -0.933 176.719 177.584 0.114 0.000 1.245 34 A CA -0.442 51.707 52.037 0.186 0.000 0.857 34 A CB 1.214 20.303 19.000 0.149 0.000 1.175 34 A HN 1.039 nan 8.150 nan 0.000 0.512 35 L N 2.846 124.115 121.223 0.076 0.000 2.295 35 L HA 0.726 5.066 4.340 -0.000 0.000 0.285 35 L C 0.304 177.202 176.870 0.047 0.000 1.035 35 L CA 0.095 54.960 54.840 0.043 0.000 0.806 35 L CB 1.467 43.496 42.059 -0.049 0.000 1.214 35 L HN 0.760 nan 8.230 nan 0.000 0.426 36 A N 3.225 126.082 122.820 0.061 0.000 2.276 36 A HA 0.775 5.095 4.320 -0.000 0.000 0.316 36 A C -0.158 177.490 177.584 0.107 0.000 1.229 36 A CA 0.033 52.113 52.037 0.072 0.000 0.851 36 A CB 0.520 19.549 19.000 0.050 0.000 1.165 36 A HN 0.770 nan 8.150 nan 0.000 0.513 37 T N -0.667 113.978 114.554 0.152 0.000 2.864 37 T HA 0.705 5.055 4.350 -0.000 0.000 0.289 37 T C -0.466 174.326 174.700 0.153 0.000 1.082 37 T CA -0.776 61.414 62.100 0.150 0.000 1.009 37 T CB 0.870 69.823 68.868 0.142 0.000 1.234 37 T HN 0.329 nan 8.240 nan 0.000 0.526 38 I N 1.984 122.621 120.570 0.112 0.000 2.331 38 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 38 I C 0.844 176.984 176.117 0.038 0.000 0.998 38 I CA -0.463 60.889 61.300 0.087 0.000 1.267 38 I CB 1.210 39.254 38.000 0.074 0.000 1.386 38 I HN 0.828 nan 8.210 nan 0.000 0.476 39 S N 3.779 119.491 115.700 0.020 0.000 2.549 39 S HA 0.169 4.639 4.470 -0.000 0.000 0.279 39 S C 1.133 175.683 174.600 -0.083 0.000 1.321 39 S CA -0.212 57.927 58.200 -0.101 0.000 1.054 39 S CB 0.297 63.428 63.200 -0.116 0.000 0.899 39 S HN 0.783 nan 8.310 nan 0.000 0.497 40 T N 3.112 117.593 114.554 -0.122 0.000 3.092 40 T HA 0.324 4.674 4.350 -0.000 0.000 0.258 40 T C 0.432 175.071 174.700 -0.101 0.000 1.031 40 T CA -0.306 61.742 62.100 -0.086 0.000 0.925 40 T CB -0.405 68.420 68.868 -0.072 0.000 1.036 40 T HN 0.471 nan 8.240 nan 0.000 0.544 41 L N 2.336 123.475 121.223 -0.140 0.000 2.455 41 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 41 L C 2.025 178.853 176.870 -0.071 0.000 1.174 41 L CA -0.338 54.431 54.840 -0.119 0.000 0.869 41 L CB 0.768 42.735 42.059 -0.152 0.000 1.130 41 L HN 0.178 nan 8.230 nan 0.000 0.474 42 E N 3.377 123.544 120.200 -0.054 0.000 2.086 42 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 42 E C 1.954 178.538 176.600 -0.027 0.000 1.012 42 E CA 2.149 58.528 56.400 -0.036 0.000 0.812 42 E CB 0.066 29.747 29.700 -0.031 0.000 0.743 42 E HN 0.755 nan 8.360 nan 0.000 0.453 43 A N -0.191 122.612 122.820 -0.027 0.000 1.978 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 43 A C 1.819 179.400 177.584 -0.005 0.000 1.170 43 A CA 1.927 53.956 52.037 -0.013 0.000 0.636 43 A CB -0.264 18.730 19.000 -0.010 0.000 0.810 43 A HN 0.565 nan 8.150 nan 0.000 0.448 44 V N -3.888 116.020 119.914 -0.011 0.000 3.070 44 V HA 0.379 4.499 4.120 -0.000 0.000 0.355 44 V C 0.186 176.279 176.094 -0.002 0.000 1.400 44 V CA -0.405 61.898 62.300 0.006 0.000 1.170 44 V CB -0.824 31.020 31.823 0.035 0.000 1.169 44 V HN 0.414 nan 8.190 nan 0.000 0.554 45 R N 1.280 121.771 120.500 -0.014 0.000 2.538 45 R HA 0.428 4.768 4.340 -0.000 0.000 0.282 45 R C 1.465 177.765 176.300 0.001 0.000 1.009 45 R CA 1.618 57.708 56.100 -0.016 0.000 1.063 45 R CB 0.296 30.585 30.300 -0.019 0.000 0.945 45 R HN 1.110 nan 8.270 nan 0.000 0.414 46 G N 3.304 112.107 108.800 0.006 0.000 2.241 46 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 46 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 46 G C 0.184 175.104 174.900 0.034 0.000 0.998 46 G CA 0.132 45.244 45.100 0.020 0.000 0.621 46 G HN 0.603 nan 8.290 nan 0.000 0.519 47 R N 1.912 122.437 120.500 0.042 0.000 2.594 47 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 47 R C -2.064 174.296 176.300 0.101 0.000 1.074 47 R CA -1.088 55.051 56.100 0.066 0.000 1.105 47 R CB 0.520 30.866 30.300 0.077 0.000 1.008 47 R HN 0.167 nan 8.270 nan 0.000 0.472 48 P HA -0.010 nan 4.420 nan 0.000 0.271 48 P C -1.160 176.246 177.300 0.177 0.000 1.216 48 P CA 0.270 63.436 63.100 0.110 0.000 0.771 48 P CB 0.482 32.215 31.700 0.056 0.000 0.864 49 F N 2.523 122.479 119.950 0.011 0.000 2.532 49 F HA 0.661 5.188 4.527 -0.000 0.000 0.321 49 F C -0.899 174.909 175.800 0.014 0.000 1.089 49 F CA -0.749 57.257 58.000 0.010 0.000 0.926 49 F CB 1.933 40.937 39.000 0.008 0.000 1.168 49 F HN 0.436 nan 8.300 nan 0.000 0.459 50 A N 3.492 125.985 122.820 -0.546 0.000 2.380 50 A HA 0.739 5.059 4.320 -0.000 0.000 0.315 50 A C -1.795 175.494 177.584 -0.492 0.000 1.101 50 A CA -0.391 51.443 52.037 -0.338 0.000 0.771 50 A CB 1.584 20.459 19.000 -0.209 0.000 1.287 50 A HN 0.725 nan 8.150 nan 0.000 0.436 51 D N -0.424 119.869 120.400 -0.177 0.000 2.663 51 D HA 0.394 5.034 4.640 -0.000 0.000 0.233 51 D C -1.770 174.543 176.300 0.022 0.000 1.240 51 D CA -0.172 53.776 54.000 -0.087 0.000 0.774 51 D CB 1.906 42.735 40.800 0.049 0.000 1.443 51 D HN 0.354 nan 8.370 nan 0.000 0.441 52 V N 3.022 122.958 119.914 0.035 0.000 2.364 52 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 52 V C -0.090 176.077 176.094 0.121 0.000 1.036 52 V CA -0.344 62.016 62.300 0.099 0.000 0.880 52 V CB 0.762 32.560 31.823 -0.042 0.000 0.991 52 V HN 0.406 nan 8.190 nan 0.000 0.460 53 L N 3.562 124.914 121.223 0.216 0.000 2.362 53 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 53 L C 0.378 177.458 176.870 0.351 0.000 1.002 53 L CA -0.392 54.584 54.840 0.226 0.000 0.818 53 L CB 2.248 44.386 42.059 0.131 0.000 1.298 53 L HN 0.493 nan 8.230 nan 0.000 0.420 54 S N 2.422 118.290 115.700 0.281 0.000 2.585 54 S HA 0.638 5.108 4.470 -0.000 0.000 0.273 54 S C -0.361 174.393 174.600 0.256 0.000 1.339 54 S CA -0.390 57.919 58.200 0.182 0.000 1.028 54 S CB 0.745 63.800 63.200 -0.243 0.000 0.906 54 S HN 0.406 nan 8.310 nan 0.000 0.528 55 L N -0.221 121.163 121.223 0.268 0.000 2.600 55 L HA 0.972 5.312 4.340 -0.000 0.000 0.257 55 L C -0.683 176.357 176.870 0.283 0.000 1.048 55 L CA -0.660 54.323 54.840 0.238 0.000 0.869 55 L CB 1.864 44.035 42.059 0.187 0.000 1.482 55 L HN 0.491 nan 8.230 nan 0.000 0.408 56 S N -0.780 115.020 115.700 0.167 0.000 2.535 56 S HA 0.484 4.954 4.470 -0.000 0.000 0.272 56 S C -1.195 173.493 174.600 0.146 0.000 1.149 56 S CA -0.003 58.293 58.200 0.160 0.000 0.888 56 S CB 1.476 64.791 63.200 0.192 0.000 1.110 56 S HN 1.029 nan 8.310 nan 0.000 0.463 57 D N 1.931 122.409 120.400 0.130 0.000 2.402 57 D HA 0.429 5.069 4.640 -0.000 0.000 0.216 57 D C 0.598 177.024 176.300 0.210 0.000 1.128 57 D CA 0.380 54.468 54.000 0.148 0.000 0.833 57 D CB 0.272 41.129 40.800 0.095 0.000 0.971 57 D HN 0.986 nan 8.370 nan 0.000 0.503 58 G N 0.501 109.413 108.800 0.187 0.000 2.333 58 G HA2 0.189 4.149 3.960 -0.000 0.000 0.330 58 G HA3 0.189 4.149 3.960 -0.000 0.000 0.330 58 G C -3.294 171.661 174.900 0.092 0.000 1.465 58 G CA -0.924 44.252 45.100 0.126 0.000 0.996 58 G HN -0.027 nan 8.290 nan 0.000 0.655 59 P HA 0.372 nan 4.420 nan 0.000 0.277 59 P C -2.624 174.735 177.300 0.099 0.000 1.276 59 P CA -1.363 61.722 63.100 -0.025 0.000 0.788 59 P CB -0.061 31.576 31.700 -0.104 0.000 1.114 60 P HA 0.177 nan 4.420 nan 0.000 0.238 60 P C 0.500 177.846 177.300 0.078 0.000 1.729 60 P CA 0.873 64.039 63.100 0.110 0.000 1.055 60 P CB -0.961 30.762 31.700 0.038 0.000 1.980 61 G N 0.464 109.289 108.800 0.042 0.000 3.268 61 G HA2 0.153 4.113 3.960 -0.000 0.000 0.220 61 G HA3 0.153 4.113 3.960 -0.000 0.000 0.220 61 G C 0.225 175.081 174.900 -0.075 0.000 0.942 61 G CA 0.094 45.178 45.100 -0.027 0.000 0.918 61 G HN 0.499 nan 8.290 nan 0.000 0.658 62 A N 0.203 122.966 122.820 -0.096 0.000 2.897 62 A HA 0.720 5.040 4.320 -0.000 0.000 0.230 62 A C 0.739 178.257 177.584 -0.110 0.000 0.896 62 A CA 0.670 52.658 52.037 -0.080 0.000 1.114 62 A CB -0.020 18.977 19.000 -0.004 0.000 1.230 62 A HN 1.503 nan 8.150 nan 0.000 0.481 63 G N 0.536 109.123 108.800 -0.355 0.000 2.360 63 G HA2 0.386 4.346 3.960 -0.000 0.000 0.279 63 G HA3 0.386 4.346 3.960 -0.000 0.000 0.279 63 G C 0.889 175.701 174.900 -0.146 0.000 1.189 63 G CA 0.579 45.504 45.100 -0.291 0.000 0.941 63 G HN 0.871 nan 8.290 nan 0.000 0.445 64 S N 1.507 117.201 115.700 -0.011 0.000 2.548 64 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 64 S C 1.953 176.593 174.600 0.067 0.000 0.976 64 S CA 0.769 58.983 58.200 0.024 0.000 0.908 64 S CB 0.155 63.399 63.200 0.073 0.000 0.781 64 S HN 1.987 nan 8.310 nan 0.000 0.519 65 G N 0.485 109.295 108.800 0.017 0.000 2.225 65 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 65 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 65 G C 0.081 175.130 174.900 0.249 0.000 0.988 65 G CA 0.099 45.209 45.100 0.016 0.000 0.625 65 G HN 0.728 nan 8.290 nan 0.000 0.527 66 V N 2.859 122.858 119.914 0.143 0.000 2.408 66 V HA 0.418 4.538 4.120 -0.000 0.000 0.267 66 V C -1.800 174.055 176.094 -0.399 0.000 1.047 66 V CA -1.237 61.017 62.300 -0.075 0.000 0.937 66 V CB 1.405 32.982 31.823 -0.411 0.000 0.999 66 V HN 0.132 nan 8.190 nan 0.000 0.472 67 P HA 0.274 nan 4.420 nan 0.000 0.280 67 P C -1.136 175.674 177.300 -0.817 0.000 1.300 67 P CA -0.099 62.718 63.100 -0.472 0.000 0.785 67 P CB 0.083 31.580 31.700 -0.338 0.000 0.874 68 Y N 3.230 123.287 120.300 -0.406 0.000 2.352 68 Y HA 0.550 5.100 4.550 -0.000 0.000 0.326 68 Y C 0.351 175.988 175.900 -0.438 0.000 1.166 68 Y CA -0.057 57.852 58.100 -0.318 0.000 1.182 68 Y CB 0.756 39.177 38.460 -0.066 0.000 1.216 68 Y HN 0.264 nan 8.280 nan 0.000 0.474 69 F N 0.892 121.071 119.950 0.381 0.000 2.577 69 F HA 0.393 4.920 4.527 -0.000 0.000 0.318 69 F C -1.117 174.893 175.800 0.350 0.000 1.065 69 F CA -1.521 56.653 58.000 0.290 0.000 0.929 69 F CB 1.208 40.332 39.000 0.206 0.000 1.237 69 F HN 0.258 nan 8.300 nan 0.000 0.468 70 Y N 3.506 123.992 120.300 0.309 0.000 2.345 70 Y HA 0.720 5.270 4.550 -0.000 0.000 0.331 70 Y C -1.353 174.696 175.900 0.248 0.000 0.959 70 Y CA -1.280 56.910 58.100 0.149 0.000 1.204 70 Y CB 0.641 39.135 38.460 0.057 0.000 1.135 70 Y HN 0.436 nan 8.280 nan 0.000 0.477 71 L N 3.860 125.004 121.223 -0.131 0.000 2.323 71 L HA 0.683 5.023 4.340 -0.000 0.000 0.265 71 L C -0.382 176.248 176.870 -0.399 0.000 1.012 71 L CA -1.114 53.587 54.840 -0.233 0.000 0.820 71 L CB 2.243 43.956 42.059 -0.576 0.000 1.334 71 L HN 0.481 nan 8.230 nan 0.000 0.427 72 S N 0.410 115.941 115.700 -0.283 0.000 2.513 72 S HA 0.511 4.981 4.470 -0.000 0.000 0.299 72 S C -2.227 172.309 174.600 -0.107 0.000 1.087 72 S CA -1.502 56.442 58.200 -0.427 0.000 1.012 72 S CB 1.963 64.565 63.200 -0.997 0.000 1.044 72 S HN 0.321 nan 8.310 nan 0.000 0.485 73 P HA -0.038 nan 4.420 nan 0.000 0.220 73 P C 1.137 178.381 177.300 -0.094 0.000 1.144 73 P CA 0.992 64.098 63.100 0.011 0.000 0.800 73 P CB -0.010 31.671 31.700 -0.032 0.000 0.772 74 L N -1.714 119.391 121.223 -0.196 0.000 2.362 74 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 74 L C 1.248 178.038 176.870 -0.133 0.000 1.134 74 L CA 0.789 55.505 54.840 -0.207 0.000 0.807 74 L CB -0.798 41.054 42.059 -0.345 0.000 0.927 74 L HN 0.120 nan 8.230 nan 0.000 0.447 75 Q N 0.088 119.829 119.800 -0.098 0.000 2.327 75 Q HA 0.111 4.451 4.340 -0.000 0.000 0.254 75 Q C 1.140 177.118 176.000 -0.035 0.000 0.952 75 Q CA -0.329 55.449 55.803 -0.042 0.000 0.884 75 Q CB 1.558 30.292 28.738 -0.006 0.000 1.224 75 Q HN 0.259 nan 8.270 nan 0.000 0.422 76 L N 1.031 122.238 121.223 -0.026 0.000 2.043 76 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 76 L C 2.059 178.886 176.870 -0.071 0.000 1.075 76 L CA 1.206 55.989 54.840 -0.094 0.000 0.752 76 L CB -0.364 41.627 42.059 -0.113 0.000 0.891 76 L HN 0.682 nan 8.230 nan 0.000 0.432 77 S N -0.684 115.044 115.700 0.046 0.000 2.382 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 77 S C 1.980 176.596 174.600 0.027 0.000 1.027 77 S CA 1.103 59.342 58.200 0.065 0.000 0.991 77 S CB -0.111 63.134 63.200 0.075 0.000 0.823 77 S HN 0.181 nan 8.310 nan 0.000 0.469 78 V N 1.289 121.220 119.914 0.028 0.000 2.379 78 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 78 V C 2.588 178.704 176.094 0.036 0.000 1.044 78 V CA 1.779 64.123 62.300 0.073 0.000 1.036 78 V CB -0.835 31.065 31.823 0.128 0.000 0.664 78 V HN 0.599 nan 8.190 nan 0.000 0.453 79 S N 0.886 116.578 115.700 -0.013 0.000 2.383 79 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 79 S C 1.886 176.460 174.600 -0.044 0.000 1.030 79 S CA 2.050 60.225 58.200 -0.041 0.000 1.002 79 S CB -0.493 62.663 63.200 -0.073 0.000 0.829 79 S HN 0.656 nan 8.310 nan 0.000 0.467 80 N N 1.604 120.272 118.700 -0.052 0.000 2.120 80 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 80 N C 1.719 177.231 175.510 0.003 0.000 1.024 80 N CA 1.371 54.400 53.050 -0.036 0.000 0.852 80 N CB -0.709 37.757 38.487 -0.035 0.000 1.003 80 N HN 0.436 nan 8.380 nan 0.000 0.424 81 L N 0.989 122.225 121.223 0.023 0.000 2.275 81 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 81 L C 2.226 179.107 176.870 0.018 0.000 1.119 81 L CA 0.773 55.634 54.840 0.035 0.000 0.790 81 L CB -0.303 41.796 42.059 0.067 0.000 0.919 81 L HN 0.173 nan 8.230 nan 0.000 0.443 82 Q N -0.371 119.434 119.800 0.009 0.000 2.119 82 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 82 Q C 1.973 177.962 176.000 -0.019 0.000 0.972 82 Q CA 1.051 56.846 55.803 -0.012 0.000 0.847 82 Q CB 0.135 28.859 28.738 -0.023 0.000 0.903 82 Q HN 0.428 nan 8.270 nan 0.000 0.433 83 E N 0.149 120.341 120.200 -0.014 0.000 2.122 83 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 83 E C 0.402 177.003 176.600 0.001 0.000 0.977 83 E CA 0.533 56.927 56.400 -0.009 0.000 0.820 83 E CB 0.143 29.837 29.700 -0.010 0.000 0.770 83 E HN 0.083 nan 8.360 nan 0.000 0.462 84 N N 0.145 118.851 118.700 0.010 0.000 2.549 84 N HA 0.118 4.858 4.740 -0.000 0.000 0.290 84 N C -2.512 172.998 175.510 -0.000 0.000 1.122 84 N CA -1.658 51.406 53.050 0.024 0.000 0.885 84 N CB 1.926 40.467 38.487 0.089 0.000 1.455 84 N HN -0.262 nan 8.380 nan 0.000 0.521 85 P HA 0.065 nan 4.420 nan 0.000 0.245 85 P C -0.263 176.983 177.300 -0.090 0.000 1.212 85 P CA 0.226 63.266 63.100 -0.101 0.000 0.774 85 P CB -0.068 31.537 31.700 -0.159 0.000 0.999 86 Y N 1.583 121.923 120.300 0.067 0.000 2.425 86 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 86 Y C 1.227 177.173 175.900 0.076 0.000 1.157 86 Y CA 0.037 58.181 58.100 0.074 0.000 1.372 86 Y CB 0.295 38.795 38.460 0.067 0.000 1.253 86 Y HN 0.059 nan 8.280 nan 0.000 0.536 87 A N 1.573 124.557 122.820 0.273 0.000 2.609 87 A HA 0.834 5.154 4.320 -0.000 0.000 0.291 87 A C -1.047 176.644 177.584 0.178 0.000 1.096 87 A CA -0.792 51.354 52.037 0.182 0.000 0.684 87 A CB 1.408 20.487 19.000 0.132 0.000 1.282 87 A HN 0.507 nan 8.150 nan 0.000 0.412 88 T N 1.204 115.841 114.554 0.138 0.000 2.879 88 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 88 T C -1.164 173.609 174.700 0.120 0.000 0.993 88 T CA -0.233 61.948 62.100 0.135 0.000 0.975 88 T CB 1.096 70.021 68.868 0.095 0.000 0.981 88 T HN 0.803 nan 8.240 nan 0.000 0.439 89 L N 3.351 124.661 121.223 0.145 0.000 2.295 89 L HA 0.794 5.134 4.340 -0.000 0.000 0.285 89 L C 0.197 177.137 176.870 0.116 0.000 1.035 89 L CA 0.311 55.241 54.840 0.150 0.000 0.806 89 L CB 1.626 43.822 42.059 0.229 0.000 1.214 89 L HN 0.671 nan 8.230 nan 0.000 0.426 93 L N 2.709 123.963 121.223 0.052 0.000 2.549 93 L HA 0.142 4.482 4.340 -0.000 0.000 0.229 93 L C 2.796 179.762 176.870 0.161 0.000 1.158 93 L CA 1.150 56.034 54.840 0.073 0.000 0.842 93 L CB -0.529 41.549 42.059 0.032 0.000 0.952 93 L HN 0.844 nan 8.230 nan 0.000 0.452 94 A N -0.399 122.506 122.820 0.141 0.000 2.172 94 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 94 A C 2.149 179.804 177.584 0.118 0.000 1.154 94 A CA 0.951 53.074 52.037 0.144 0.000 0.701 94 A CB -0.264 18.805 19.000 0.114 0.000 0.789 94 A HN 0.484 nan 8.150 nan 0.000 0.465 95 Q N -0.087 119.741 119.800 0.048 0.000 2.297 95 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 95 Q C 1.240 177.305 176.000 0.108 0.000 0.962 95 Q CA 1.190 57.028 55.803 0.059 0.000 0.879 95 Q CB -0.117 28.479 28.738 -0.235 0.000 0.947 95 Q HN 0.836 nan 8.270 nan 0.000 0.462 96 T N -2.759 111.856 114.554 0.101 0.000 2.892 96 T HA 0.172 4.522 4.350 -0.000 0.000 0.280 96 T C 0.567 175.361 174.700 0.156 0.000 1.004 96 T CA -0.659 61.517 62.100 0.125 0.000 0.950 96 T CB 0.752 69.699 68.868 0.132 0.000 1.309 96 T HN -0.109 nan 8.240 nan 0.000 0.592 97 N N -1.246 117.543 118.700 0.148 0.000 2.398 97 N HA 0.138 4.878 4.740 -0.000 0.000 0.188 97 N C 1.000 176.595 175.510 0.141 0.000 1.122 97 N CA -0.277 52.840 53.050 0.111 0.000 0.866 97 N CB -0.753 37.768 38.487 0.056 0.000 0.970 97 N HN 0.610 nan 8.380 nan 0.000 0.462 98 F N 0.330 120.334 119.950 0.090 0.000 2.091 98 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 98 F C 1.992 177.887 175.800 0.158 0.000 1.103 98 F CA 1.555 59.652 58.000 0.161 0.000 1.228 98 F CB -0.412 38.732 39.000 0.240 0.000 0.984 98 F HN 0.131 nan 8.300 nan 0.000 0.477 99 c N 0.807 119.582 118.600 0.292 0.000 2.457 99 c HA -0.070 4.500 4.570 -0.000 0.000 0.278 99 c C 2.684 176.756 174.090 -0.031 0.000 1.309 99 c CA 0.525 56.964 56.329 0.183 0.000 1.735 99 c CB -0.943 41.765 42.510 0.330 0.000 1.992 99 c HN 0.406 nan 8.230 nan 0.000 0.493 100 K N 1.475 121.867 120.400 -0.013 0.000 2.025 100 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 100 K C 2.050 178.547 176.600 -0.171 0.000 1.049 100 K CA 1.354 57.607 56.287 -0.058 0.000 0.933 100 K CB -0.327 32.164 32.500 -0.016 0.000 0.714 100 K HN 0.399 nan 8.250 nan 0.000 0.438 101 K N 0.477 120.727 120.400 -0.251 0.000 2.147 101 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 101 K C 1.695 177.948 176.600 -0.579 0.000 1.049 101 K CA 1.365 57.418 56.287 -0.390 0.000 0.936 101 K CB 0.013 32.249 32.500 -0.439 0.000 0.722 101 K HN 0.227 nan 8.250 nan 0.000 0.446 102 H N -1.220 117.484 119.070 -0.609 0.000 2.553 102 H HA 0.199 4.755 4.556 -0.000 0.000 0.265 102 H C 0.672 175.487 175.328 -0.855 0.000 0.964 102 H CA 0.795 56.294 56.048 -0.916 0.000 1.156 102 H CB 0.656 29.398 29.762 -1.700 0.000 1.411 102 H HN 0.443 nan 8.280 nan 0.000 0.558 103 G N 1.401 109.953 108.800 -0.413 0.000 2.225 103 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 103 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 103 G C -0.632 174.270 174.900 0.004 0.000 1.060 103 G CA -0.171 44.826 45.100 -0.171 0.000 0.833 103 G HN 0.124 nan 8.290 nan 0.000 0.498 104 F N 0.614 120.579 119.950 0.027 0.000 2.388 104 F HA 0.471 4.998 4.527 -0.000 0.000 0.358 104 F C 0.596 176.430 175.800 0.057 0.000 1.122 104 F CA -2.257 55.769 58.000 0.044 0.000 1.056 104 F CB 1.138 40.172 39.000 0.057 0.000 1.155 104 F HN 0.156 nan 8.300 nan 0.000 0.461 105 D N 4.777 125.320 120.400 0.237 0.000 2.478 105 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 105 D C -1.570 174.818 176.300 0.148 0.000 1.154 105 D CA -0.756 53.334 54.000 0.149 0.000 0.874 105 D CB 1.055 41.921 40.800 0.111 0.000 1.198 105 D HN 0.210 nan 8.370 nan 0.000 0.455 106 P HA -0.170 nan 4.420 nan 0.000 0.218 106 P C 0.654 177.971 177.300 0.028 0.000 1.146 106 P CA 1.151 64.299 63.100 0.079 0.000 0.813 106 P CB 0.131 31.858 31.700 0.046 0.000 0.778 107 Q N -0.986 118.832 119.800 0.030 0.000 2.356 107 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 107 Q C 0.411 176.458 176.000 0.079 0.000 0.901 107 Q CA -0.131 55.682 55.803 0.016 0.000 0.938 107 Q CB 0.100 28.844 28.738 0.009 0.000 1.081 107 Q HN 0.030 nan 8.270 nan 0.000 0.517 108 S N 1.389 117.140 115.700 0.085 0.000 2.533 108 S HA 0.098 4.568 4.470 -0.000 0.000 0.282 108 S C -1.612 172.996 174.600 0.013 0.000 1.304 108 S CA -1.352 56.881 58.200 0.054 0.000 1.063 108 S CB 0.865 64.085 63.200 0.033 0.000 0.881 108 S HN 0.207 nan 8.310 nan 0.000 0.493 109 P HA -0.087 nan 4.420 nan 0.000 0.225 109 P C 1.384 178.543 177.300 -0.236 0.000 1.148 109 P CA 0.536 63.572 63.100 -0.108 0.000 0.779 109 P CB 0.025 31.624 31.700 -0.169 0.000 0.780 110 L N -0.675 120.270 121.223 -0.463 0.000 2.201 110 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 110 L C 1.473 178.150 176.870 -0.321 0.000 1.105 110 L CA 0.991 55.402 54.840 -0.715 0.000 0.775 110 L CB -1.516 39.594 42.059 -1.581 0.000 0.913 110 L HN 0.101 nan 8.230 nan 0.000 0.440 111 c N 2.292 120.892 118.600 0.001 0.000 2.305 111 c HA 0.297 4.867 4.570 -0.000 0.000 0.378 111 c C 1.036 175.271 174.090 0.241 0.000 1.047 111 c CA -1.044 55.477 56.329 0.322 0.000 1.385 111 c CB -1.287 41.412 42.510 0.315 0.000 1.825 111 c HN 0.061 nan 8.230 nan 0.000 0.508 112 V N 7.548 127.573 119.914 0.185 0.000 2.584 112 V HA 0.103 4.223 4.120 -0.000 0.000 0.303 112 V C 0.585 176.780 176.094 0.169 0.000 1.035 112 V CA 0.817 63.173 62.300 0.093 0.000 1.172 112 V CB -0.472 31.357 31.823 0.009 0.000 0.896 112 V HN 0.987 nan 8.190 nan 0.000 0.486 113 H N 3.565 122.646 119.070 0.019 0.000 2.821 113 H HA 0.883 5.439 4.556 0.000 0.000 0.373 113 H C -0.443 174.902 175.328 0.029 0.000 1.165 113 H CA -1.186 54.871 56.048 0.015 0.000 1.154 113 H CB 1.890 31.658 29.762 0.010 0.000 1.765 113 H HN 0.611 nan 8.280 nan 0.000 0.549 117 S N 0.787 116.601 115.700 0.189 0.000 2.537 117 S HA 1.000 5.470 4.470 -0.000 0.000 0.301 117 S C 0.031 174.736 174.600 0.174 0.000 1.092 117 S CA 0.493 58.832 58.200 0.232 0.000 1.048 117 S CB 2.004 65.440 63.200 0.393 0.000 1.053 117 S HN 0.992 nan 8.310 nan 0.000 0.501 118 G N 1.578 110.509 108.800 0.217 0.000 2.512 118 G HA2 0.381 4.341 3.960 -0.000 0.000 0.181 118 G HA3 0.381 4.341 3.960 -0.000 0.000 0.181 118 G C -0.812 174.258 174.900 0.284 0.000 1.173 118 G CA 0.103 45.342 45.100 0.232 0.000 0.988 118 G HN 1.122 nan 8.290 nan 0.000 0.485 119 T N -1.898 112.767 114.554 0.185 0.000 2.887 119 T HA 0.701 5.051 4.350 -0.000 0.000 0.288 119 T C -0.733 174.051 174.700 0.139 0.000 1.021 119 T CA -0.662 61.497 62.100 0.098 0.000 1.000 119 T CB 1.975 70.812 68.868 -0.051 0.000 1.034 119 T HN 0.907 nan 8.240 nan 0.000 0.467 120 V N 3.293 123.288 119.914 0.135 0.000 2.394 120 V HA 0.673 4.793 4.120 -0.000 0.000 0.282 120 V C 0.653 176.855 176.094 0.180 0.000 1.031 120 V CA -0.469 61.955 62.300 0.207 0.000 0.881 120 V CB 1.001 32.944 31.823 0.199 0.000 0.982 120 V HN 1.284 nan 8.190 nan 0.000 0.451 121 T N 1.834 116.521 114.554 0.222 0.000 2.901 121 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 121 T C -0.575 174.297 174.700 0.287 0.000 1.084 121 T CA -1.146 61.070 62.100 0.195 0.000 1.008 121 T CB 1.696 70.642 68.868 0.130 0.000 1.170 121 T HN 0.437 nan 8.240 nan 0.000 0.509 122 K N 1.114 121.660 120.400 0.242 0.000 2.401 122 K HA 0.392 4.712 4.320 -0.000 0.000 0.278 122 K C -0.199 176.559 176.600 0.263 0.000 1.018 122 K CA -0.559 55.907 56.287 0.299 0.000 0.981 122 K CB 0.818 33.384 32.500 0.110 0.000 0.933 122 K HN 0.362 nan 8.250 nan 0.000 0.477 123 V N 3.893 124.006 119.914 0.332 0.000 2.637 123 V HA -0.058 4.062 4.120 -0.000 0.000 0.296 123 V C 0.623 176.824 176.094 0.179 0.000 1.046 123 V CA -0.416 62.041 62.300 0.263 0.000 1.066 123 V CB 0.585 32.586 31.823 0.297 0.000 0.968 123 V HN 0.719 nan 8.190 nan 0.000 0.483 124 N N 3.366 122.140 118.700 0.124 0.000 2.329 124 N HA -0.032 4.708 4.740 -0.000 0.000 0.237 124 N C 1.283 176.830 175.510 0.062 0.000 1.258 124 N CA 0.165 53.262 53.050 0.079 0.000 0.866 124 N CB 0.360 38.880 38.487 0.055 0.000 1.102 124 N HN 0.695 nan 8.380 nan 0.000 0.440 125 E N 0.360 120.588 120.200 0.048 0.000 2.086 125 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 125 E C 1.293 177.894 176.600 0.001 0.000 1.012 125 E CA 2.231 58.650 56.400 0.031 0.000 0.812 125 E CB -0.091 29.624 29.700 0.025 0.000 0.743 125 E HN 0.787 nan 8.360 nan 0.000 0.453 126 T N -1.385 113.168 114.554 -0.001 0.000 2.962 126 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 126 T C 1.047 175.722 174.700 -0.041 0.000 1.088 126 T CA 0.808 62.896 62.100 -0.020 0.000 1.127 126 T CB 0.115 68.975 68.868 -0.013 0.000 0.883 126 T HN 0.108 nan 8.240 nan 0.000 0.493 130 I N 1.108 121.474 120.570 -0.339 0.000 2.226 130 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 130 I C 2.098 177.856 176.117 -0.597 0.000 1.100 130 I CA 1.751 62.863 61.300 -0.314 0.000 1.374 130 I CB -0.016 37.876 38.000 -0.180 0.000 1.057 130 I HN 0.191 nan 8.210 nan 0.000 0.413 131 A N 0.734 122.980 122.820 -0.956 0.000 1.908 131 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 131 A C 2.399 179.408 177.584 -0.957 0.000 1.181 131 A CA 2.125 53.361 52.037 -1.334 0.000 0.627 131 A CB -0.639 17.719 19.000 -1.070 0.000 0.818 131 A HN 0.488 nan 8.150 nan 0.000 0.445 132 K N -1.420 118.251 120.400 -1.216 0.000 2.026 132 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 132 K C 2.105 178.283 176.600 -0.702 0.000 1.048 132 K CA 1.805 57.308 56.287 -1.306 0.000 0.929 132 K CB -0.356 31.359 32.500 -1.308 0.000 0.713 132 K HN 0.617 nan 8.250 nan 0.000 0.439 133 H N 0.313 119.062 119.070 -0.536 0.000 2.321 133 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 133 H C 1.925 177.142 175.328 -0.184 0.000 1.087 133 H CA 2.316 58.192 56.048 -0.287 0.000 1.319 133 H CB -0.311 29.316 29.762 -0.226 0.000 1.379 133 H HN 0.159 nan 8.280 nan 0.000 0.501 134 S N -0.074 115.464 115.700 -0.270 0.000 2.359 134 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 134 S C 2.360 176.915 174.600 -0.076 0.000 1.039 134 S CA 1.545 59.645 58.200 -0.167 0.000 1.042 134 S CB -0.416 62.763 63.200 -0.036 0.000 0.915 134 S HN 0.342 nan 8.310 nan 0.000 0.439 135 L N -0.261 120.930 121.223 -0.054 0.000 2.044 135 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 135 L C 2.200 179.203 176.870 0.223 0.000 1.075 135 L CA 1.336 56.256 54.840 0.133 0.000 0.747 135 L CB -0.447 41.695 42.059 0.139 0.000 0.903 135 L HN 0.311 nan 8.230 nan 0.000 0.435 136 F N -0.948 118.896 119.950 -0.176 0.000 2.259 136 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 136 F C 2.421 178.118 175.800 -0.171 0.000 1.088 136 F CA 0.053 57.934 58.000 -0.198 0.000 1.358 136 F CB 0.104 38.991 39.000 -0.188 0.000 1.040 136 F HN 0.041 nan 8.300 nan 0.000 0.505 137 I N 0.241 120.802 120.570 -0.015 0.000 2.252 137 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 137 I C 2.420 178.465 176.117 -0.120 0.000 1.102 137 I CA 1.396 62.630 61.300 -0.110 0.000 1.385 137 I CB -0.894 36.945 38.000 -0.269 0.000 1.064 137 I HN 0.067 nan 8.210 nan 0.000 0.414 138 R N 0.160 120.588 120.500 -0.120 0.000 2.115 138 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 138 R C 0.661 176.712 176.300 -0.416 0.000 1.100 138 R CA 1.186 57.139 56.100 -0.245 0.000 0.980 138 R CB -0.002 30.167 30.300 -0.217 0.000 0.875 138 R HN 0.354 nan 8.270 nan 0.000 0.445 139 H N -0.042 118.977 119.070 -0.085 0.000 2.348 139 H HA 0.218 4.774 4.556 -0.000 0.000 0.232 139 H C -1.913 173.251 175.328 -0.274 0.000 1.419 139 H CA -1.747 54.215 56.048 -0.144 0.000 1.416 139 H CB 1.500 31.171 29.762 -0.151 0.000 1.510 139 H HN 0.199 nan 8.280 nan 0.000 0.507 140 P HA -0.163 nan 4.420 nan 0.000 0.221 140 P C 0.871 177.978 177.300 -0.321 0.000 1.145 140 P CA 0.853 63.816 63.100 -0.228 0.000 0.795 140 P CB 0.978 32.595 31.700 -0.138 0.000 0.775 144 T N -1.541 112.862 114.554 -0.252 0.000 3.086 144 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 144 T C 0.351 175.135 174.700 0.140 0.000 1.074 144 T CA -0.417 61.666 62.100 -0.029 0.000 0.988 144 T CB -0.134 68.739 68.868 0.008 0.000 0.988 144 T HN 0.021 nan 8.240 nan 0.000 0.530 145 W N 3.905 125.103 121.300 -0.169 0.000 2.170 145 W HA 0.358 5.018 4.660 -0.000 0.000 0.342 145 W C -2.180 174.393 176.519 0.089 0.000 1.294 145 W CA -2.851 54.411 57.345 -0.139 0.000 1.246 145 W CB -0.379 28.766 29.460 -0.525 0.000 1.156 145 W HN 0.077 nan 8.180 nan 0.000 0.572 146 P HA -0.030 nan 4.420 nan 0.000 0.266 146 P C 0.850 178.400 177.300 0.416 0.000 1.215 146 P CA 0.368 63.630 63.100 0.271 0.000 0.763 146 P CB 0.538 32.268 31.700 0.050 0.000 0.806 147 S N 2.205 118.096 115.700 0.317 0.000 2.419 147 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 147 S C 1.792 176.498 174.600 0.177 0.000 1.019 147 S CA 1.343 59.717 58.200 0.290 0.000 0.982 147 S CB -1.237 62.090 63.200 0.211 0.000 0.789 147 S HN 0.558 nan 8.310 nan 0.000 0.490 148 S N 1.180 116.980 115.700 0.166 0.000 2.469 148 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 148 S C 1.449 176.072 174.600 0.038 0.000 0.998 148 S CA 0.858 59.123 58.200 0.109 0.000 0.957 148 S CB -1.086 62.192 63.200 0.129 0.000 0.764 148 S HN 0.814 nan 8.310 nan 0.000 0.514 149 H N 1.424 120.344 119.070 -0.250 0.000 2.539 149 H HA 0.194 4.750 4.556 -0.000 0.000 0.267 149 H C -0.052 174.852 175.328 -0.707 0.000 0.982 149 H CA 0.035 55.727 56.048 -0.593 0.000 1.146 149 H CB 0.012 29.191 29.762 -0.972 0.000 1.382 149 H HN 0.321 nan 8.280 nan 0.000 0.577 150 N N 0.457 118.977 118.700 -0.300 0.000 2.714 150 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 150 N C -1.090 174.335 175.510 -0.142 0.000 1.024 150 N CA 0.537 53.502 53.050 -0.142 0.000 0.726 150 N CB -1.782 36.649 38.487 -0.093 0.000 0.908 150 N HN 0.398 nan 8.380 nan 0.000 0.542 151 W N 0.755 122.029 121.300 -0.045 0.000 2.257 151 W HA 0.241 4.901 4.660 -0.000 0.000 0.337 151 W C 1.221 177.622 176.519 -0.197 0.000 1.321 151 W CA -0.425 56.693 57.345 -0.380 0.000 1.267 151 W CB 0.113 29.014 29.460 -0.932 0.000 1.187 151 W HN 0.233 nan 8.180 nan 0.000 0.565 152 F N 0.632 120.522 119.950 -0.100 0.000 2.603 152 F HA 0.699 5.226 4.527 -0.000 0.000 0.317 152 F C -1.128 174.677 175.800 0.009 0.000 1.066 152 F CA -2.861 55.111 58.000 -0.046 0.000 0.941 152 F CB 0.548 39.583 39.000 0.058 0.000 1.291 152 F HN 0.017 nan 8.300 nan 0.000 0.472 153 F N 2.038 122.281 119.950 0.489 0.000 2.438 153 F HA 0.664 5.191 4.527 -0.000 0.000 0.356 153 F C 0.569 176.630 175.800 0.436 0.000 1.099 153 F CA -0.283 57.946 58.000 0.382 0.000 1.185 153 F CB 0.810 39.938 39.000 0.213 0.000 1.115 153 F HN 0.848 nan 8.300 nan 0.000 0.526 154 A N 4.350 127.519 122.820 0.581 0.000 2.430 154 A HA 0.905 5.225 4.320 -0.000 0.000 0.300 154 A C -0.828 177.079 177.584 0.538 0.000 1.124 154 A CA -0.870 51.510 52.037 0.572 0.000 0.766 154 A CB 1.859 21.185 19.000 0.543 0.000 1.328 154 A HN 0.763 nan 8.150 nan 0.000 0.424 155 K N 0.056 120.721 120.400 0.441 0.000 2.480 155 K HA 0.732 5.052 4.320 -0.000 0.000 0.258 155 K C -1.813 174.965 176.600 0.297 0.000 0.990 155 K CA -0.804 55.629 56.287 0.243 0.000 0.857 155 K CB 1.650 34.230 32.500 0.133 0.000 1.384 155 K HN 0.485 nan 8.250 nan 0.000 0.446 156 L N 2.134 123.474 121.223 0.195 0.000 2.264 156 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 156 L C -1.045 175.911 176.870 0.143 0.000 1.044 156 L CA -0.253 54.739 54.840 0.254 0.000 0.807 156 L CB 0.676 42.918 42.059 0.304 0.000 1.192 156 L HN 0.567 nan 8.230 nan 0.000 0.425 157 N N 6.928 125.719 118.700 0.151 0.000 2.415 157 N HA 0.264 5.004 4.740 -0.000 0.000 0.246 157 N C -0.652 174.938 175.510 0.133 0.000 1.078 157 N CA -0.039 53.089 53.050 0.131 0.000 0.942 157 N CB 0.986 39.540 38.487 0.112 0.000 1.140 157 N HN 0.541 nan 8.380 nan 0.000 0.501 158 I N 1.447 122.098 120.570 0.135 0.000 2.325 158 I HA 0.054 4.224 4.170 -0.000 0.000 0.291 158 I C 1.739 177.887 176.117 0.051 0.000 1.019 158 I CA -0.156 61.181 61.300 0.062 0.000 1.302 158 I CB 1.028 38.991 38.000 -0.061 0.000 1.401 158 I HN 0.499 nan 8.210 nan 0.000 0.485 159 T N 0.990 115.567 114.554 0.039 0.000 2.990 159 T HA 0.249 4.599 4.350 -0.000 0.000 0.249 159 T C 0.646 175.298 174.700 -0.080 0.000 1.039 159 T CA -0.028 62.080 62.100 0.012 0.000 1.036 159 T CB 0.126 69.030 68.868 0.059 0.000 0.994 159 T HN 0.482 nan 8.240 nan 0.000 0.489 160 N N 0.642 119.265 118.700 -0.128 0.000 2.235 160 N HA 0.596 5.335 4.740 -0.000 0.000 0.293 160 N C -1.715 173.542 175.510 -0.422 0.000 1.083 160 N CA -0.554 52.281 53.050 -0.359 0.000 0.801 160 N CB 2.751 40.987 38.487 -0.419 0.000 1.559 160 N HN 0.211 nan 8.380 nan 0.000 0.472 161 I N 0.901 121.086 120.570 -0.640 0.000 2.534 161 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 161 I C -0.954 174.849 176.117 -0.523 0.000 1.077 161 I CA -0.646 60.400 61.300 -0.424 0.000 1.051 161 I CB 2.241 40.020 38.000 -0.368 0.000 1.234 161 I HN 0.287 nan 8.210 nan 0.000 0.425 162 W N 5.470 126.717 121.300 -0.087 0.000 2.632 162 W HA 0.654 5.314 4.660 -0.000 0.000 0.328 162 W C -1.060 175.401 176.519 -0.097 0.000 1.044 162 W CA -0.849 56.450 57.345 -0.077 0.000 1.225 162 W CB 2.274 31.696 29.460 -0.064 0.000 1.396 162 W HN 0.047 nan 8.180 nan 0.000 0.499 163 V N 5.017 124.992 119.914 0.100 0.000 2.483 163 V HA 0.333 4.452 4.120 -0.000 0.000 0.297 163 V C -0.271 175.796 176.094 -0.044 0.000 1.027 163 V CA -0.818 61.485 62.300 0.004 0.000 0.855 163 V CB 2.040 33.859 31.823 -0.006 0.000 0.995 163 V HN 0.247 nan 8.190 nan 0.000 0.424 164 L N 5.874 126.993 121.223 -0.173 0.000 2.297 164 L HA 0.499 4.839 4.340 -0.000 0.000 0.277 164 L C 0.281 177.059 176.870 -0.154 0.000 1.040 164 L CA 0.192 54.899 54.840 -0.221 0.000 0.867 164 L CB 1.089 42.838 42.059 -0.517 0.000 1.244 164 L HN 0.939 nan 8.230 nan 0.000 0.433 165 D N 1.650 122.004 120.400 -0.077 0.000 2.525 165 D HA 0.074 4.714 4.640 -0.000 0.000 0.231 165 D C -0.168 176.118 176.300 -0.024 0.000 1.216 165 D CA -0.024 53.941 54.000 -0.059 0.000 0.813 165 D CB 0.292 41.067 40.800 -0.042 0.000 1.108 165 D HN 0.265 nan 8.370 nan 0.000 0.524 166 Y N -0.620 119.536 120.300 -0.240 0.000 2.713 166 Y HA 0.422 4.972 4.550 -0.000 0.000 0.335 166 Y C -1.017 174.719 175.900 -0.273 0.000 1.222 166 Y CA -1.548 56.341 58.100 -0.351 0.000 1.061 166 Y CB 0.974 39.306 38.460 -0.213 0.000 1.314 166 Y HN -0.310 nan 8.280 nan 0.000 0.453 167 F N 1.576 121.267 119.950 -0.431 0.000 2.586 167 F HA 0.358 4.885 4.527 -0.000 0.000 0.344 167 F C 1.411 177.230 175.800 0.031 0.000 1.188 167 F CA 1.162 59.036 58.000 -0.210 0.000 1.359 167 F CB -0.081 38.728 39.000 -0.319 0.000 1.129 167 F HN 0.648 nan 8.300 nan 0.000 0.609 168 G N -0.291 108.641 108.800 0.220 0.000 2.163 168 G HA2 0.341 4.301 3.960 -0.000 0.000 0.213 168 G HA3 0.341 4.301 3.960 -0.000 0.000 0.213 168 G C 0.389 175.354 174.900 0.108 0.000 0.991 168 G CA -0.071 45.122 45.100 0.154 0.000 0.653 168 G HN 1.918 nan 8.290 nan 0.000 0.518 169 G N -0.876 107.982 108.800 0.097 0.000 2.710 169 G HA2 0.288 4.248 3.960 -0.000 0.000 0.668 169 G HA3 0.288 4.248 3.960 -0.000 0.000 0.668 169 G C -2.108 172.833 174.900 0.068 0.000 1.320 169 G CA -0.006 45.138 45.100 0.073 0.000 0.860 169 G HN 0.916 nan 8.290 nan 0.000 0.538 170 P HA 0.369 nan 4.420 nan 0.000 0.268 170 P C -0.352 177.007 177.300 0.098 0.000 1.205 170 P CA 0.141 63.306 63.100 0.107 0.000 0.771 170 P CB 0.504 32.333 31.700 0.216 0.000 0.858 171 K N 2.659 123.098 120.400 0.065 0.000 2.206 171 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 171 K C -0.320 176.266 176.600 -0.024 0.000 0.967 171 K CA -0.778 55.520 56.287 0.019 0.000 0.844 171 K CB 1.213 33.713 32.500 -0.000 0.000 1.099 171 K HN 0.309 nan 8.250 nan 0.000 0.441 172 I N 3.216 123.739 120.570 -0.078 0.000 2.396 172 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 172 I C -0.023 175.991 176.117 -0.171 0.000 0.999 172 I CA -0.751 60.422 61.300 -0.212 0.000 1.310 172 I CB 1.259 39.134 38.000 -0.208 0.000 1.404 172 I HN 0.279 nan 8.210 nan 0.000 0.496 173 V N 4.574 124.356 119.914 -0.219 0.000 2.638 173 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 173 V C 0.289 176.278 176.094 -0.174 0.000 1.052 173 V CA -0.804 61.410 62.300 -0.143 0.000 0.885 173 V CB 2.201 33.968 31.823 -0.094 0.000 0.999 173 V HN 0.906 nan 8.190 nan 0.000 0.424 174 T N 2.291 116.779 114.554 -0.111 0.000 2.899 174 T HA 0.308 4.658 4.350 -0.000 0.000 0.295 174 T C -1.799 172.868 174.700 -0.056 0.000 1.033 174 T CA -1.602 60.440 62.100 -0.096 0.000 1.084 174 T CB 1.483 70.320 68.868 -0.051 0.000 0.979 174 T HN 0.414 nan 8.240 nan 0.000 0.532 175 P HA -0.169 nan 4.420 nan 0.000 0.216 175 P C 1.580 178.974 177.300 0.157 0.000 1.150 175 P CA 1.101 64.225 63.100 0.040 0.000 0.843 175 P CB 0.086 31.843 31.700 0.095 0.000 0.787 176 E N 0.099 120.364 120.200 0.108 0.000 2.112 176 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 176 E C 1.792 178.448 176.600 0.094 0.000 0.979 176 E CA 1.055 57.528 56.400 0.123 0.000 0.814 176 E CB -0.906 28.838 29.700 0.072 0.000 0.762 176 E HN 0.380 nan 8.360 nan 0.000 0.460 177 E N 0.535 120.767 120.200 0.054 0.000 2.051 177 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 177 E C 1.953 178.580 176.600 0.045 0.000 0.991 177 E CA 1.324 57.744 56.400 0.034 0.000 0.799 177 E CB -0.378 29.327 29.700 0.009 0.000 0.748 177 E HN 0.259 nan 8.360 nan 0.000 0.449 178 Y N -0.000 120.227 120.300 -0.122 0.000 2.128 178 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 178 Y C 1.667 177.439 175.900 -0.213 0.000 1.154 178 Y CA 1.615 59.581 58.100 -0.222 0.000 1.149 178 Y CB -0.222 38.011 38.460 -0.377 0.000 0.976 178 Y HN 0.068 nan 8.280 nan 0.000 0.505 179 Y N -0.213 120.116 120.300 0.048 0.000 2.561 179 Y HA -0.017 4.533 4.550 -0.000 0.000 0.291 179 Y C 1.663 177.521 175.900 -0.069 0.000 1.141 179 Y CA 0.969 59.034 58.100 -0.058 0.000 1.303 179 Y CB -0.633 37.850 38.460 0.037 0.000 1.015 179 Y HN 0.226 nan 8.280 nan 0.000 0.547 180 N N -0.881 117.865 118.700 0.077 0.000 2.412 180 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 180 N C -0.180 175.319 175.510 -0.019 0.000 1.101 180 N CA 0.078 53.145 53.050 0.028 0.000 0.881 180 N CB 0.195 38.698 38.487 0.027 0.000 0.969 180 N HN -0.122 nan 8.380 nan 0.000 0.459 181 V N 1.844 121.721 119.914 -0.062 0.000 2.617 181 V HA -0.005 4.115 4.120 -0.000 0.000 0.304 181 V C 0.931 176.980 176.094 -0.074 0.000 1.040 181 V CA 0.205 62.455 62.300 -0.084 0.000 1.149 181 V CB 0.211 31.947 31.823 -0.145 0.000 0.914 181 V HN 0.332 nan 8.190 nan 0.000 0.487 182 T N 0.000 114.521 114.554 -0.056 0.000 3.816 182 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 182 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 182 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658