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 2g64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRMPIVTME RVDSFSAAHR LHSEKLSDAE NKETFGKCNN SNGHGHNYVW DATA SEQUENCE KVKLRGEVDP TSGMVYDLAK LKKEMSLVLD TVDHRNLDKD VEFFKTTVST DATA SEQUENCE SENVAIYMFE KLKSVMSNPS VLYKVTIEET PKNIFTYKGS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.407 176.300 0.179 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 F N 2.392 122.339 119.950 -0.004 0.000 2.653 2 F HA 0.597 5.124 4.527 0.000 0.000 0.327 2 F C -0.622 175.174 175.800 -0.005 0.000 1.195 2 F CA -0.370 57.627 58.000 -0.005 0.000 0.993 2 F CB 1.432 40.429 39.000 -0.005 0.000 1.259 2 F HN 0.929 nan 8.300 nan 0.000 0.478 3 R N 6.538 126.787 120.500 -0.418 0.000 2.449 3 R HA 0.294 4.635 4.340 0.000 0.000 0.296 3 R C -0.414 175.663 176.300 -0.372 0.000 1.047 3 R CA -0.254 55.662 56.100 -0.306 0.000 1.018 3 R CB 0.506 30.645 30.300 -0.268 0.000 0.962 3 R HN 0.640 nan 8.270 nan 0.000 0.428 4 M N 5.001 124.543 119.600 -0.096 0.000 2.283 4 M HA 0.339 4.819 4.480 0.000 0.000 0.314 4 M C -1.947 174.331 176.300 -0.037 0.000 1.153 4 M CA -2.626 52.679 55.300 0.009 0.000 1.084 4 M CB 0.624 33.270 32.600 0.077 0.000 1.468 4 M HN 0.466 nan 8.290 nan 0.000 0.474 5 P HA 0.093 nan 4.420 nan 0.000 0.267 5 P C -0.718 176.566 177.300 -0.026 0.000 1.200 5 P CA 0.036 63.127 63.100 -0.016 0.000 0.772 5 P CB 0.226 31.932 31.700 0.009 0.000 0.855 6 I N 3.400 123.943 120.570 -0.044 0.000 2.331 6 I HA 0.285 4.455 4.170 0.000 0.000 0.292 6 I C 0.304 176.385 176.117 -0.060 0.000 0.998 6 I CA -0.359 60.908 61.300 -0.056 0.000 1.267 6 I CB 0.718 38.674 38.000 -0.074 0.000 1.386 6 I HN 0.066 nan 8.210 nan 0.000 0.476 7 V N 4.773 124.651 119.914 -0.060 0.000 3.040 7 V HA 0.564 4.685 4.120 0.000 0.000 0.312 7 V C 0.146 176.191 176.094 -0.081 0.000 1.115 7 V CA -0.698 61.566 62.300 -0.059 0.000 0.998 7 V CB 2.649 34.453 31.823 -0.031 0.000 1.042 7 V HN 0.864 nan 8.190 nan 0.000 0.433 8 T N 0.917 115.419 114.554 -0.086 0.000 2.929 8 T HA 0.784 5.134 4.350 0.000 0.000 0.284 8 T C -0.567 174.104 174.700 -0.049 0.000 1.014 8 T CA -0.606 61.438 62.100 -0.092 0.000 1.051 8 T CB 1.614 70.416 68.868 -0.110 0.000 1.028 8 T HN 0.734 nan 8.240 nan 0.000 0.485 9 M N 2.166 121.740 119.600 -0.043 0.000 2.263 9 M HA 0.527 5.007 4.480 0.000 0.000 0.295 9 M C -1.435 174.837 176.300 -0.047 0.000 1.028 9 M CA -0.434 54.847 55.300 -0.032 0.000 0.921 9 M CB 1.969 34.559 32.600 -0.016 0.000 1.601 9 M HN 0.977 nan 8.290 nan 0.000 0.440 10 E N 3.577 123.752 120.200 -0.041 0.000 2.248 10 E HA 0.587 4.938 4.350 0.000 0.000 0.267 10 E C -1.655 174.905 176.600 -0.067 0.000 0.877 10 E CA -0.769 55.597 56.400 -0.057 0.000 0.759 10 E CB 1.948 31.632 29.700 -0.026 0.000 1.182 10 E HN 0.703 nan 8.360 nan 0.000 0.418 11 R N 3.023 123.454 120.500 -0.115 0.000 2.561 11 R HA 0.468 4.808 4.340 0.000 0.000 0.297 11 R C -2.063 174.159 176.300 -0.131 0.000 0.969 11 R CA -0.579 55.456 56.100 -0.108 0.000 0.879 11 R CB 1.703 31.927 30.300 -0.127 0.000 1.178 11 R HN 0.267 nan 8.270 nan 0.000 0.445 12 V N 4.501 124.380 119.914 -0.058 0.000 2.459 12 V HA 0.519 4.639 4.120 0.000 0.000 0.295 12 V C -0.389 175.727 176.094 0.037 0.000 1.029 12 V CA -0.527 61.765 62.300 -0.013 0.000 0.874 12 V CB 1.497 33.333 31.823 0.021 0.000 0.985 12 V HN 0.832 nan 8.190 nan 0.000 0.438 13 D N 1.685 122.152 120.400 0.111 0.000 2.798 13 D HA 0.684 5.324 4.640 0.000 0.000 0.308 13 D C -0.998 175.472 176.300 0.283 0.000 1.187 13 D CA -0.236 53.879 54.000 0.192 0.000 1.033 13 D CB 2.745 43.684 40.800 0.231 0.000 1.445 13 D HN 0.510 nan 8.370 nan 0.000 0.550 14 S N -0.976 114.910 115.700 0.310 0.000 2.596 14 S HA 0.744 5.214 4.470 0.000 0.000 0.270 14 S C -1.397 173.426 174.600 0.372 0.000 1.155 14 S CA -0.681 57.682 58.200 0.272 0.000 0.827 14 S CB 1.458 64.739 63.200 0.135 0.000 1.130 14 S HN 0.375 nan 8.310 nan 0.000 0.467 15 F N -0.499 119.551 119.950 0.168 0.000 2.619 15 F HA 0.827 5.354 4.527 0.000 0.000 0.308 15 F C -0.491 175.366 175.800 0.094 0.000 1.097 15 F CA -0.887 57.180 58.000 0.113 0.000 0.953 15 F CB 1.290 40.329 39.000 0.065 0.000 1.287 15 F HN 0.453 nan 8.300 nan 0.000 0.446 16 S N 2.272 118.021 115.700 0.081 0.000 2.442 16 S HA 0.912 5.382 4.470 0.000 0.000 0.297 16 S C -0.764 173.835 174.600 -0.002 0.000 1.131 16 S CA 0.264 58.401 58.200 -0.105 0.000 1.092 16 S CB 0.787 63.760 63.200 -0.379 0.000 0.998 16 S HN 1.615 nan 8.310 nan 0.000 0.478 17 A N 3.034 125.894 122.820 0.067 0.000 2.594 17 A HA 0.881 5.201 4.320 0.000 0.000 0.295 17 A C -0.411 177.184 177.584 0.019 0.000 1.071 17 A CA -0.497 51.599 52.037 0.099 0.000 0.685 17 A CB 1.108 20.249 19.000 0.234 0.000 1.285 17 A HN 1.496 nan 8.150 nan 0.000 0.405 18 A N 0.643 123.452 122.820 -0.018 0.000 2.295 18 A HA 0.895 5.215 4.320 0.000 0.000 0.318 18 A C -0.201 177.376 177.584 -0.012 0.000 1.134 18 A CA 0.284 52.286 52.037 -0.058 0.000 0.827 18 A CB 0.267 19.231 19.000 -0.059 0.000 1.136 18 A HN 2.050 nan 8.150 nan 0.000 0.493 19 H N -0.671 118.218 119.070 -0.302 0.000 2.948 19 H HA 0.784 5.341 4.556 0.000 0.000 0.315 19 H C -0.929 174.204 175.328 -0.325 0.000 1.360 19 H CA -1.077 54.798 56.048 -0.290 0.000 1.125 19 H CB 1.208 30.810 29.762 -0.266 0.000 1.844 19 H HN 0.732 nan 8.280 nan 0.000 0.529 20 R N 2.033 122.296 120.500 -0.395 0.000 2.574 20 R HA 0.365 4.705 4.340 0.000 0.000 0.288 20 R C -1.569 174.487 176.300 -0.406 0.000 1.004 20 R CA -0.848 55.028 56.100 -0.374 0.000 0.895 20 R CB 1.743 31.941 30.300 -0.170 0.000 1.191 20 R HN 0.687 nan 8.270 nan 0.000 0.444 21 L N 5.246 126.188 121.223 -0.469 0.000 2.325 21 L HA 0.346 4.686 4.340 0.000 0.000 0.284 21 L C -0.197 176.299 176.870 -0.624 0.000 1.089 21 L CA -0.069 54.339 54.840 -0.720 0.000 0.836 21 L CB 0.449 41.902 42.059 -1.009 0.000 1.184 21 L HN 0.525 nan 8.230 nan 0.000 0.444 22 H N 2.560 121.322 119.070 -0.512 0.000 3.179 22 H HA 0.145 4.702 4.556 0.000 0.000 0.331 22 H C -1.418 173.888 175.328 -0.036 0.000 1.013 22 H CA -0.264 55.694 56.048 -0.149 0.000 1.430 22 H CB 2.211 31.926 29.762 -0.079 0.000 1.895 22 H HN 0.494 nan 8.280 nan 0.000 0.468 23 S N 3.146 118.788 115.700 -0.096 0.000 2.499 23 S HA 0.105 4.575 4.470 0.000 0.000 0.279 23 S C 0.978 175.518 174.600 -0.101 0.000 1.219 23 S CA -0.526 57.667 58.200 -0.013 0.000 1.062 23 S CB 0.945 64.211 63.200 0.110 0.000 0.978 23 S HN 0.673 nan 8.310 nan 0.000 0.489 24 E N 3.310 123.508 120.200 -0.004 0.000 2.409 24 E HA -0.022 4.328 4.350 0.000 0.000 0.198 24 E C 0.848 177.443 176.600 -0.009 0.000 1.024 24 E CA 0.713 57.122 56.400 0.014 0.000 0.861 24 E CB 0.104 29.822 29.700 0.030 0.000 0.788 24 E HN 0.615 nan 8.360 nan 0.000 0.521 25 K N 0.146 120.535 120.400 -0.018 0.000 2.404 25 K HA 0.191 4.511 4.320 0.000 0.000 0.194 25 K C 0.665 177.247 176.600 -0.030 0.000 1.023 25 K CA 0.086 56.362 56.287 -0.018 0.000 1.094 25 K CB 0.735 33.228 32.500 -0.012 0.000 0.841 25 K HN 0.080 nan 8.250 nan 0.000 0.523 26 L N 1.027 122.217 121.223 -0.054 0.000 2.333 26 L HA 0.223 4.563 4.340 0.000 0.000 0.269 26 L C 0.649 177.479 176.870 -0.067 0.000 1.010 26 L CA -0.846 53.953 54.840 -0.068 0.000 0.818 26 L CB 1.875 43.881 42.059 -0.089 0.000 1.306 26 L HN -0.017 nan 8.230 nan 0.000 0.430 27 S N -0.646 115.030 115.700 -0.040 0.000 2.608 27 S HA 0.064 4.534 4.470 0.000 0.000 0.261 27 S C 0.519 175.120 174.600 0.000 0.000 1.314 27 S CA -0.517 57.676 58.200 -0.011 0.000 0.992 27 S CB 0.904 64.101 63.200 -0.005 0.000 0.935 27 S HN 0.616 nan 8.310 nan 0.000 0.564 28 D N 1.429 121.859 120.400 0.051 0.000 2.104 28 D HA -0.088 4.552 4.640 0.000 0.000 0.194 28 D C 2.252 178.588 176.300 0.060 0.000 0.994 28 D CA 2.008 56.067 54.000 0.098 0.000 0.830 28 D CB -1.011 39.847 40.800 0.097 0.000 0.959 28 D HN 0.707 nan 8.370 nan 0.000 0.452 29 A N 0.877 123.714 122.820 0.029 0.000 1.902 29 A HA -0.217 4.103 4.320 0.000 0.000 0.217 29 A C 2.106 179.685 177.584 -0.008 0.000 1.181 29 A CA 1.670 53.715 52.037 0.012 0.000 0.623 29 A CB -0.596 18.406 19.000 0.003 0.000 0.818 29 A HN 0.218 nan 8.150 nan 0.000 0.443 30 E N -0.183 120.001 120.200 -0.026 0.000 2.077 30 E HA -0.170 4.180 4.350 0.000 0.000 0.193 30 E C 1.863 178.410 176.600 -0.089 0.000 0.989 30 E CA 1.050 57.412 56.400 -0.064 0.000 0.800 30 E CB -0.166 29.492 29.700 -0.070 0.000 0.746 30 E HN 0.539 nan 8.360 nan 0.000 0.452 31 N N 0.798 119.470 118.700 -0.045 0.000 2.120 31 N HA -0.168 4.572 4.740 0.000 0.000 0.188 31 N C 1.748 177.325 175.510 0.111 0.000 1.024 31 N CA 0.974 54.048 53.050 0.039 0.000 0.852 31 N CB -0.101 38.390 38.487 0.006 0.000 1.003 31 N HN -0.033 nan 8.380 nan 0.000 0.424 32 K N 1.855 122.304 120.400 0.081 0.000 2.057 32 K HA -0.156 4.165 4.320 0.000 0.000 0.207 32 K C 1.859 178.472 176.600 0.022 0.000 1.049 32 K CA 1.423 57.753 56.287 0.073 0.000 0.931 32 K CB -0.423 32.108 32.500 0.053 0.000 0.714 32 K HN 0.182 nan 8.250 nan 0.000 0.440 33 E N -0.868 119.316 120.200 -0.027 0.000 2.072 33 E HA -0.112 4.238 4.350 0.000 0.000 0.191 33 E C 1.546 178.077 176.600 -0.116 0.000 0.985 33 E CA 1.988 58.353 56.400 -0.058 0.000 0.801 33 E CB -0.312 29.349 29.700 -0.065 0.000 0.750 33 E HN 0.336 nan 8.360 nan 0.000 0.452 34 T N -0.569 113.845 114.554 -0.235 0.000 2.812 34 T HA -0.044 4.306 4.350 0.000 0.000 0.264 34 T C 0.856 175.293 174.700 -0.439 0.000 1.042 34 T CA 1.218 63.037 62.100 -0.469 0.000 1.140 34 T CB -0.195 68.160 68.868 -0.856 0.000 0.870 34 T HN 0.152 nan 8.240 nan 0.000 0.445 35 F N 0.451 120.398 119.950 -0.005 0.000 2.717 35 F HA 0.429 4.956 4.527 0.000 0.000 0.297 35 F C 1.920 177.717 175.800 -0.005 0.000 1.113 35 F CA -0.259 57.742 58.000 0.002 0.000 1.319 35 F CB -0.656 38.347 39.000 0.005 0.000 1.097 35 F HN 0.304 nan 8.300 nan 0.000 0.595 36 G N 1.226 110.103 108.800 0.128 0.000 2.611 36 G HA2 -0.414 3.546 3.960 0.000 0.000 0.301 36 G HA3 -0.414 3.546 3.960 0.000 0.000 0.301 36 G C 1.345 176.277 174.900 0.054 0.000 1.233 36 G CA 0.626 45.766 45.100 0.066 0.000 0.993 36 G HN 0.274 nan 8.290 nan 0.000 0.553 37 K N -0.595 119.809 120.400 0.007 0.000 2.281 37 K HA -0.045 4.276 4.320 0.000 0.000 0.203 37 K C 2.570 179.108 176.600 -0.103 0.000 1.046 37 K CA 1.369 57.629 56.287 -0.045 0.000 0.938 37 K CB -0.379 32.077 32.500 -0.073 0.000 0.737 37 K HN 0.460 nan 8.250 nan 0.000 0.458 38 C N 1.091 120.345 119.300 -0.076 0.000 2.437 38 C HA -0.047 4.413 4.460 0.000 0.000 0.283 38 C C 1.950 176.939 174.990 -0.002 0.000 1.424 38 C CA 0.355 59.309 59.018 -0.107 0.000 1.782 38 C CB -1.268 26.485 27.740 0.022 0.000 1.833 38 C HN 0.510 nan 8.230 nan 0.000 0.532 39 N N 1.691 120.428 118.700 0.063 0.000 2.383 39 N HA -0.040 4.700 4.740 0.000 0.000 0.192 39 N C 0.161 175.701 175.510 0.051 0.000 1.141 39 N CA -0.059 53.045 53.050 0.091 0.000 0.851 39 N CB -0.298 38.313 38.487 0.207 0.000 0.976 39 N HN 0.517 nan 8.380 nan 0.000 0.465 40 N N 0.771 119.484 118.700 0.021 0.000 2.294 40 N HA -0.136 4.604 4.740 0.000 0.000 0.263 40 N C 1.387 176.898 175.510 0.000 0.000 1.281 40 N CA 0.431 53.487 53.050 0.010 0.000 0.846 40 N CB 0.825 39.314 38.487 0.004 0.000 1.061 40 N HN 0.131 nan 8.380 nan 0.000 0.478 41 S N 3.020 118.711 115.700 -0.014 0.000 2.399 41 S HA -0.133 4.337 4.470 0.000 0.000 0.231 41 S C 1.056 175.626 174.600 -0.050 0.000 1.022 41 S CA 0.876 59.049 58.200 -0.045 0.000 0.983 41 S CB -0.169 63.004 63.200 -0.045 0.000 0.803 41 S HN 0.687 nan 8.310 nan 0.000 0.480 42 N N 1.992 120.674 118.700 -0.030 0.000 2.322 42 N HA 0.304 5.045 4.740 0.000 0.000 0.194 42 N C 1.013 176.507 175.510 -0.027 0.000 1.126 42 N CA 0.813 53.845 53.050 -0.030 0.000 0.845 42 N CB 0.341 38.815 38.487 -0.021 0.000 0.976 42 N HN 0.708 nan 8.380 nan 0.000 0.475 43 G N 0.845 109.638 108.800 -0.013 0.000 2.728 43 G HA2 -0.184 3.776 3.960 0.000 0.000 0.294 43 G HA3 -0.184 3.776 3.960 0.000 0.000 0.294 43 G C -0.668 174.272 174.900 0.066 0.000 1.342 43 G CA -0.071 45.021 45.100 -0.014 0.000 0.866 43 G HN 0.529 nan 8.290 nan 0.000 0.534 44 H N -1.893 117.119 119.070 -0.096 0.000 3.054 44 H HA 0.830 5.387 4.556 0.000 0.000 0.271 44 H C 0.230 175.484 175.328 -0.123 0.000 1.551 44 H CA 0.035 56.012 56.048 -0.118 0.000 1.196 44 H CB 1.224 30.901 29.762 -0.141 0.000 1.867 44 H HN 2.278 nan 8.280 nan 0.000 0.637 45 G N -0.807 107.784 108.800 -0.348 0.000 2.608 45 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 45 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 45 G C -2.078 172.384 174.900 -0.730 0.000 1.425 45 G CA -0.664 44.173 45.100 -0.439 0.000 0.787 45 G HN 0.787 nan 8.290 nan 0.000 0.484 46 H N -0.151 118.738 119.070 -0.302 0.000 3.012 46 H HA 0.335 4.891 4.556 0.000 0.000 0.367 46 H C -0.798 174.250 175.328 -0.466 0.000 1.211 46 H CA -0.810 54.934 56.048 -0.507 0.000 1.139 46 H CB 2.079 31.185 29.762 -1.094 0.000 1.838 46 H HN 0.393 nan 8.280 nan 0.000 0.550 47 N N 2.113 120.670 118.700 -0.238 0.000 2.406 47 N HA 0.096 4.836 4.740 0.000 0.000 0.251 47 N C -0.721 174.589 175.510 -0.334 0.000 1.069 47 N CA -0.019 52.896 53.050 -0.225 0.000 0.947 47 N CB 0.557 38.975 38.487 -0.115 0.000 1.111 47 N HN 0.341 nan 8.380 nan 0.000 0.497 48 Y N 0.534 120.532 120.300 -0.504 0.000 2.327 48 Y HA 0.198 4.748 4.550 0.000 0.000 0.336 48 Y C 0.723 176.410 175.900 -0.356 0.000 1.035 48 Y CA -0.634 57.117 58.100 -0.581 0.000 1.165 48 Y CB 1.021 38.713 38.460 -1.280 0.000 1.181 48 Y HN 0.155 nan 8.280 nan 0.000 0.494 49 V N 3.928 123.861 119.914 0.032 0.000 2.498 49 V HA 0.040 4.161 4.120 0.000 0.000 0.279 49 V C -0.735 175.550 176.094 0.318 0.000 1.048 49 V CA -0.758 61.628 62.300 0.144 0.000 0.967 49 V CB 0.610 32.498 31.823 0.109 0.000 0.988 49 V HN 0.703 nan 8.190 nan 0.000 0.473 50 W N 6.322 127.719 121.300 0.161 0.000 2.417 50 W HA 0.567 5.227 4.660 0.000 0.000 0.315 50 W C -0.431 176.174 176.519 0.143 0.000 1.045 50 W CA -1.633 55.837 57.345 0.208 0.000 1.221 50 W CB 1.144 30.785 29.460 0.303 0.000 1.309 50 W HN 0.457 nan 8.180 nan 0.000 0.453 51 K N 4.879 125.334 120.400 0.092 0.000 2.244 51 K HA 0.617 4.937 4.320 0.000 0.000 0.260 51 K C -1.263 175.152 176.600 -0.308 0.000 0.951 51 K CA -1.100 55.111 56.287 -0.126 0.000 0.826 51 K CB 2.592 35.095 32.500 0.006 0.000 1.108 51 K HN 0.108 nan 8.250 nan 0.000 0.433 52 V N 3.345 122.998 119.914 -0.435 0.000 2.378 52 V HA 0.266 4.386 4.120 0.000 0.000 0.288 52 V C -0.414 175.550 176.094 -0.216 0.000 1.016 52 V CA -0.726 61.318 62.300 -0.427 0.000 0.840 52 V CB 1.283 32.696 31.823 -0.683 0.000 0.994 52 V HN 0.649 nan 8.190 nan 0.000 0.431 53 K N 5.632 125.978 120.400 -0.089 0.000 2.274 53 K HA 0.733 5.053 4.320 0.000 0.000 0.262 53 K C -1.311 175.305 176.600 0.026 0.000 0.961 53 K CA -0.576 55.711 56.287 -0.000 0.000 0.833 53 K CB 1.257 33.828 32.500 0.117 0.000 1.102 53 K HN 0.591 nan 8.250 nan 0.000 0.436 54 L N 3.464 124.667 121.223 -0.034 0.000 2.330 54 L HA 0.638 4.979 4.340 0.000 0.000 0.271 54 L C -0.271 176.568 176.870 -0.052 0.000 1.013 54 L CA -1.139 53.664 54.840 -0.062 0.000 0.816 54 L CB 1.956 43.907 42.059 -0.180 0.000 1.287 54 L HN 0.620 nan 8.230 nan 0.000 0.435 55 R N 0.632 121.093 120.500 -0.064 0.000 2.564 55 R HA 0.772 5.112 4.340 0.000 0.000 0.284 55 R C -1.047 175.204 176.300 -0.082 0.000 1.031 55 R CA -0.313 55.694 56.100 -0.155 0.000 0.904 55 R CB 2.346 32.399 30.300 -0.413 0.000 1.199 55 R HN 0.867 nan 8.270 nan 0.000 0.443 56 G N 1.858 110.618 108.800 -0.067 0.000 2.356 56 G HA2 0.124 4.084 3.960 0.000 0.000 0.294 56 G HA3 0.124 4.084 3.960 0.000 0.000 0.294 56 G C -1.558 173.328 174.900 -0.022 0.000 1.423 56 G CA -0.917 44.166 45.100 -0.028 0.000 0.806 56 G HN 0.536 nan 8.290 nan 0.000 0.527 57 E N -0.193 120.001 120.200 -0.010 0.000 2.414 57 E HA 0.305 4.655 4.350 0.000 0.000 0.263 57 E C 0.913 177.519 176.600 0.010 0.000 1.000 57 E CA -0.191 56.206 56.400 -0.005 0.000 0.914 57 E CB 1.594 31.293 29.700 -0.000 0.000 0.948 57 E HN 0.686 nan 8.360 nan 0.000 0.444 58 V N 0.752 120.673 119.914 0.013 0.000 2.585 58 V HA 0.044 4.164 4.120 0.000 0.000 0.296 58 V C 0.055 176.166 176.094 0.029 0.000 1.035 58 V CA -0.542 61.770 62.300 0.021 0.000 1.084 58 V CB 1.018 32.853 31.823 0.020 0.000 0.953 58 V HN 0.592 nan 8.190 nan 0.000 0.483 59 D N 6.429 126.843 120.400 0.022 0.000 2.390 59 D HA 0.294 4.934 4.640 0.000 0.000 0.249 59 D C -1.193 175.120 176.300 0.022 0.000 1.144 59 D CA -1.398 52.614 54.000 0.020 0.000 0.880 59 D CB 1.594 42.397 40.800 0.006 0.000 1.182 59 D HN 0.485 nan 8.370 nan 0.000 0.451 60 P HA -0.092 nan 4.420 nan 0.000 0.221 60 P C 0.807 178.111 177.300 0.006 0.000 1.150 60 P CA 0.919 64.033 63.100 0.022 0.000 0.800 60 P CB 0.329 32.044 31.700 0.024 0.000 0.787 61 T N -0.181 114.374 114.554 0.002 0.000 2.866 61 T HA -0.044 4.306 4.350 0.000 0.000 0.250 61 T C 2.052 176.748 174.700 -0.006 0.000 1.033 61 T CA 1.749 63.846 62.100 -0.005 0.000 1.145 61 T CB -0.622 68.241 68.868 -0.008 0.000 0.866 61 T HN 0.245 nan 8.240 nan 0.000 0.434 62 S N 0.577 116.273 115.700 -0.007 0.000 2.496 62 S HA 0.302 4.772 4.470 0.000 0.000 0.224 62 S C 1.960 176.558 174.600 -0.003 0.000 0.996 62 S CA 0.733 58.928 58.200 -0.009 0.000 0.927 62 S CB -0.426 62.764 63.200 -0.017 0.000 0.774 62 S HN 0.748 nan 8.310 nan 0.000 0.524 63 G N 1.192 109.994 108.800 0.002 0.000 2.168 63 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 63 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 63 G C -0.084 174.821 174.900 0.009 0.000 0.997 63 G CA 0.757 45.861 45.100 0.007 0.000 0.708 63 G HN 0.565 nan 8.290 nan 0.000 0.520 64 M N -0.535 119.071 119.600 0.009 0.000 2.436 64 M HA 0.458 4.938 4.480 0.000 0.000 0.331 64 M C 1.529 177.847 176.300 0.031 0.000 1.135 64 M CA -0.917 54.394 55.300 0.018 0.000 0.987 64 M CB 2.118 34.724 32.600 0.010 0.000 1.687 64 M HN -0.143 nan 8.290 nan 0.000 0.445 65 V N 1.572 121.514 119.914 0.047 0.000 2.548 65 V HA -0.099 4.022 4.120 0.000 0.000 0.249 65 V C -0.174 176.015 176.094 0.159 0.000 1.055 65 V CA 1.460 63.803 62.300 0.070 0.000 1.065 65 V CB -0.401 31.450 31.823 0.046 0.000 0.681 65 V HN 0.770 nan 8.190 nan 0.000 0.462 66 Y N -1.126 119.159 120.300 -0.025 0.000 2.604 66 Y HA 0.378 4.928 4.550 0.000 0.000 0.331 66 Y C -1.064 174.821 175.900 -0.024 0.000 1.158 66 Y CA -1.832 56.252 58.100 -0.026 0.000 1.056 66 Y CB 1.387 39.827 38.460 -0.035 0.000 1.330 66 Y HN 0.061 nan 8.280 nan 0.000 0.457 67 D N 3.511 123.771 120.400 -0.233 0.000 2.346 67 D HA 0.086 4.726 4.640 0.000 0.000 0.260 67 D C 0.729 177.049 176.300 0.034 0.000 1.252 67 D CA 0.107 54.032 54.000 -0.124 0.000 0.895 67 D CB 1.063 41.727 40.800 -0.227 0.000 1.097 67 D HN 0.601 nan 8.370 nan 0.000 0.489 68 L N 5.081 126.341 121.223 0.062 0.000 2.083 68 L HA -0.027 4.313 4.340 0.000 0.000 0.209 68 L C 1.991 178.895 176.870 0.057 0.000 1.083 68 L CA 2.166 57.054 54.840 0.079 0.000 0.752 68 L CB -0.722 41.363 42.059 0.044 0.000 0.899 68 L HN 0.551 nan 8.230 nan 0.000 0.433 69 A N -0.653 122.182 122.820 0.025 0.000 1.902 69 A HA -0.255 4.066 4.320 0.000 0.000 0.217 69 A C 2.418 180.018 177.584 0.026 0.000 1.181 69 A CA 2.033 54.081 52.037 0.017 0.000 0.623 69 A CB -0.525 18.474 19.000 -0.001 0.000 0.818 69 A HN 0.488 nan 8.150 nan 0.000 0.443 70 K N -1.132 119.276 120.400 0.013 0.000 2.025 70 K HA -0.091 4.229 4.320 0.000 0.000 0.207 70 K C 1.924 178.604 176.600 0.134 0.000 1.049 70 K CA 1.310 57.613 56.287 0.027 0.000 0.933 70 K CB -0.312 32.135 32.500 -0.088 0.000 0.714 70 K HN 0.363 nan 8.250 nan 0.000 0.438 71 L N 1.986 123.352 121.223 0.238 0.000 2.042 71 L HA -0.208 4.132 4.340 0.000 0.000 0.210 71 L C 1.780 178.691 176.870 0.068 0.000 1.076 71 L CA 1.837 56.794 54.840 0.195 0.000 0.749 71 L CB -0.282 41.862 42.059 0.141 0.000 0.893 71 L HN 0.032 nan 8.230 nan 0.000 0.432 72 K N -0.702 119.733 120.400 0.058 0.000 2.044 72 K HA -0.233 4.087 4.320 0.000 0.000 0.210 72 K C 2.233 178.866 176.600 0.056 0.000 1.049 72 K CA 1.506 57.819 56.287 0.043 0.000 0.927 72 K CB -0.264 32.259 32.500 0.039 0.000 0.713 72 K HN 0.138 nan 8.250 nan 0.000 0.443 73 K N 1.813 122.246 120.400 0.055 0.000 2.026 73 K HA -0.192 4.128 4.320 0.000 0.000 0.208 73 K C 1.715 178.351 176.600 0.060 0.000 1.048 73 K CA 1.766 58.084 56.287 0.052 0.000 0.929 73 K CB -0.020 32.504 32.500 0.040 0.000 0.713 73 K HN 0.204 nan 8.250 nan 0.000 0.439 74 E N -0.004 120.236 120.200 0.068 0.000 2.072 74 E HA -0.102 4.248 4.350 0.000 0.000 0.191 74 E C 2.225 178.882 176.600 0.094 0.000 0.985 74 E CA 1.421 57.861 56.400 0.067 0.000 0.801 74 E CB -0.096 29.646 29.700 0.069 0.000 0.750 74 E HN 0.271 nan 8.360 nan 0.000 0.452 75 M N 0.319 119.977 119.600 0.097 0.000 2.159 75 M HA -0.160 4.321 4.480 0.000 0.000 0.263 75 M C 2.402 178.860 176.300 0.264 0.000 1.063 75 M CA 0.997 56.424 55.300 0.211 0.000 1.110 75 M CB -0.069 32.555 32.600 0.040 0.000 1.374 75 M HN -0.006 nan 8.290 nan 0.000 0.411 76 S N 0.854 116.645 115.700 0.152 0.000 2.370 76 S HA -0.099 4.371 4.470 0.000 0.000 0.226 76 S C 1.818 176.469 174.600 0.085 0.000 1.033 76 S CA 1.110 59.382 58.200 0.120 0.000 1.011 76 S CB -0.377 62.873 63.200 0.084 0.000 0.852 76 S HN 0.398 nan 8.310 nan 0.000 0.457 77 L N 0.919 122.183 121.223 0.069 0.000 2.042 77 L HA -0.118 4.222 4.340 0.000 0.000 0.210 77 L C 2.278 179.152 176.870 0.006 0.000 1.076 77 L CA 0.989 55.849 54.840 0.033 0.000 0.749 77 L CB -0.644 41.431 42.059 0.026 0.000 0.893 77 L HN 0.232 nan 8.230 nan 0.000 0.432 78 V N -0.199 119.725 119.914 0.018 0.000 2.307 78 V HA -0.264 3.857 4.120 0.000 0.000 0.245 78 V C 2.333 178.319 176.094 -0.180 0.000 1.045 78 V CA 1.448 63.689 62.300 -0.098 0.000 1.024 78 V CB -0.384 31.381 31.823 -0.097 0.000 0.651 78 V HN 0.338 nan 8.190 nan 0.000 0.449 79 L N -0.071 121.103 121.223 -0.082 0.000 2.131 79 L HA -0.180 4.160 4.340 0.000 0.000 0.210 79 L C 2.292 179.110 176.870 -0.087 0.000 1.092 79 L CA 1.299 56.063 54.840 -0.126 0.000 0.759 79 L CB -0.667 41.452 42.059 0.100 0.000 0.903 79 L HN 0.332 nan 8.230 nan 0.000 0.435 80 D N -0.623 119.762 120.400 -0.025 0.000 2.178 80 D HA -0.172 4.468 4.640 0.000 0.000 0.201 80 D C 2.266 178.552 176.300 -0.023 0.000 0.980 80 D CA 1.840 55.839 54.000 -0.002 0.000 0.842 80 D CB -0.137 40.670 40.800 0.011 0.000 0.948 80 D HN 0.395 nan 8.370 nan 0.000 0.472 81 T N -1.891 112.631 114.554 -0.054 0.000 2.995 81 T HA -0.075 4.275 4.350 0.000 0.000 0.269 81 T C 1.792 176.446 174.700 -0.077 0.000 1.091 81 T CA 1.487 63.567 62.100 -0.034 0.000 1.128 81 T CB -0.100 68.784 68.868 0.026 0.000 0.891 81 T HN 0.126 nan 8.240 nan 0.000 0.492 82 V N -2.482 117.322 119.914 -0.183 0.000 3.480 82 V HA 0.371 4.491 4.120 0.000 0.000 0.263 82 V C 0.341 176.382 176.094 -0.088 0.000 1.442 82 V CA -0.207 61.936 62.300 -0.263 0.000 1.053 82 V CB -0.326 31.067 31.823 -0.716 0.000 0.846 82 V HN 0.283 nan 8.190 nan 0.000 0.440 83 D N 0.696 121.086 120.400 -0.016 0.000 2.389 83 D HA 0.218 4.858 4.640 0.000 0.000 0.247 83 D C 0.528 176.971 176.300 0.238 0.000 1.128 83 D CA 0.556 54.672 54.000 0.193 0.000 0.884 83 D CB -0.069 40.883 40.800 0.254 0.000 1.194 83 D HN 0.512 nan 8.370 nan 0.000 0.441 84 H N 0.777 119.921 119.070 0.123 0.000 2.776 84 H HA -0.194 4.362 4.556 0.000 0.000 0.300 84 H C -0.202 175.155 175.328 0.049 0.000 1.161 84 H CA 1.134 57.227 56.048 0.076 0.000 1.147 84 H CB -0.826 28.971 29.762 0.058 0.000 1.366 84 H HN 0.315 nan 8.280 nan 0.000 0.397 85 R N 0.077 120.632 120.500 0.092 0.000 2.919 85 R HA 0.406 4.746 4.340 0.000 0.000 0.260 85 R C 0.053 176.362 176.300 0.015 0.000 1.067 85 R CA -1.132 54.997 56.100 0.048 0.000 1.003 85 R CB 1.050 31.365 30.300 0.024 0.000 1.192 85 R HN 0.090 nan 8.270 nan 0.000 0.488 86 N N 1.893 120.592 118.700 -0.002 0.000 2.457 86 N HA 0.117 4.857 4.740 0.000 0.000 0.250 86 N C 0.999 176.481 175.510 -0.046 0.000 0.982 86 N CA -0.078 52.958 53.050 -0.024 0.000 0.941 86 N CB 1.007 39.481 38.487 -0.021 0.000 1.120 86 N HN 0.550 nan 8.380 nan 0.000 0.505 87 L N 2.073 123.232 121.223 -0.107 0.000 2.012 87 L HA -0.184 4.156 4.340 0.000 0.000 0.210 87 L C 1.320 178.148 176.870 -0.071 0.000 1.073 87 L CA 1.267 55.976 54.840 -0.219 0.000 0.748 87 L CB -0.190 41.501 42.059 -0.613 0.000 0.891 87 L HN 0.522 nan 8.230 nan 0.000 0.431 88 D N -0.051 120.311 120.400 -0.064 0.000 2.224 88 D HA -0.115 4.525 4.640 0.000 0.000 0.205 88 D C 1.987 178.299 176.300 0.020 0.000 0.965 88 D CA 1.085 55.091 54.000 0.010 0.000 0.852 88 D CB 0.119 40.900 40.800 -0.031 0.000 0.947 88 D HN 0.425 nan 8.370 nan 0.000 0.494 89 K N 0.011 120.410 120.400 -0.001 0.000 2.335 89 K HA 0.027 4.347 4.320 0.000 0.000 0.195 89 K C 0.900 177.504 176.600 0.008 0.000 1.058 89 K CA 0.384 56.670 56.287 -0.002 0.000 0.988 89 K CB 0.735 33.227 32.500 -0.014 0.000 0.880 89 K HN -0.087 nan 8.250 nan 0.000 0.513 90 D N 0.194 120.601 120.400 0.012 0.000 2.423 90 D HA 0.042 4.682 4.640 0.000 0.000 0.208 90 D C -0.205 176.109 176.300 0.024 0.000 1.068 90 D CA 0.395 54.404 54.000 0.014 0.000 0.860 90 D CB 0.975 41.781 40.800 0.010 0.000 0.992 90 D HN -0.149 nan 8.370 nan 0.000 0.504 91 V N 1.853 121.796 119.914 0.049 0.000 2.378 91 V HA 0.111 4.231 4.120 0.000 0.000 0.288 91 V C 1.214 177.342 176.094 0.057 0.000 1.016 91 V CA -0.505 61.830 62.300 0.059 0.000 0.840 91 V CB 2.092 33.974 31.823 0.098 0.000 0.994 91 V HN -0.195 nan 8.190 nan 0.000 0.431 92 E N 3.827 124.044 120.200 0.029 0.000 2.085 92 E HA -0.247 4.103 4.350 0.000 0.000 0.194 92 E C 1.628 178.209 176.600 -0.032 0.000 0.994 92 E CA 1.864 58.271 56.400 0.011 0.000 0.801 92 E CB -0.178 29.535 29.700 0.021 0.000 0.743 92 E HN 0.674 nan 8.360 nan 0.000 0.453 93 F N -0.291 119.515 119.950 -0.240 0.000 2.120 93 F HA -0.202 4.325 4.527 0.000 0.000 0.300 93 F C 1.454 176.965 175.800 -0.482 0.000 1.095 93 F CA 1.482 59.233 58.000 -0.414 0.000 1.249 93 F CB -0.272 38.328 39.000 -0.668 0.000 0.995 93 F HN 0.055 nan 8.300 nan 0.000 0.480 94 F N 0.526 120.389 119.950 -0.144 0.000 2.811 94 F HA 0.086 4.613 4.527 0.000 0.000 0.301 94 F C 1.938 177.629 175.800 -0.182 0.000 1.151 94 F CA 0.411 58.291 58.000 -0.200 0.000 1.412 94 F CB -0.728 38.207 39.000 -0.109 0.000 1.113 94 F HN -0.116 nan 8.300 nan 0.000 0.579 95 K N -0.211 120.161 120.400 -0.046 0.000 2.209 95 K HA -0.103 4.218 4.320 0.000 0.000 0.204 95 K C 1.518 178.062 176.600 -0.093 0.000 1.048 95 K CA 1.819 58.077 56.287 -0.049 0.000 0.940 95 K CB -0.343 32.129 32.500 -0.046 0.000 0.729 95 K HN 0.350 nan 8.250 nan 0.000 0.451 96 T N -3.706 110.728 114.554 -0.200 0.000 3.058 96 T HA 0.125 4.475 4.350 0.000 0.000 0.278 96 T C 0.287 174.826 174.700 -0.269 0.000 0.974 96 T CA -0.479 61.500 62.100 -0.203 0.000 0.893 96 T CB 0.732 69.482 68.868 -0.197 0.000 1.138 96 T HN -0.214 nan 8.240 nan 0.000 0.529 97 T N 2.978 117.312 114.554 -0.368 0.000 2.928 97 T HA 0.581 4.931 4.350 0.000 0.000 0.296 97 T C -0.057 174.611 174.700 -0.053 0.000 1.000 97 T CA -0.692 61.225 62.100 -0.306 0.000 0.989 97 T CB 2.053 70.519 68.868 -0.670 0.000 1.005 97 T HN 0.393 nan 8.240 nan 0.000 0.442 98 V N 1.930 121.858 119.914 0.024 0.000 2.763 98 V HA 0.281 4.401 4.120 0.000 0.000 0.306 98 V C 1.116 177.302 176.094 0.153 0.000 1.059 98 V CA -0.206 62.127 62.300 0.055 0.000 1.138 98 V CB 0.559 32.389 31.823 0.012 0.000 0.940 98 V HN 1.018 nan 8.190 nan 0.000 0.489 99 S N 1.626 117.370 115.700 0.073 0.000 2.767 99 S HA 0.142 4.612 4.470 0.000 0.000 0.253 99 S C 0.677 175.286 174.600 0.016 0.000 1.082 99 S CA -0.011 58.165 58.200 -0.040 0.000 1.148 99 S CB -1.642 61.363 63.200 -0.326 0.000 0.808 99 S HN 1.287 nan 8.310 nan 0.000 0.466 100 T N -1.069 113.504 114.554 0.033 0.000 2.855 100 T HA 0.203 4.553 4.350 0.000 0.000 0.314 100 T C 1.243 175.864 174.700 -0.132 0.000 1.077 100 T CA -0.270 61.828 62.100 -0.004 0.000 1.095 100 T CB 0.686 69.564 68.868 0.017 0.000 0.987 100 T HN 0.201 nan 8.240 nan 0.000 0.546 101 S N 1.018 116.502 115.700 -0.359 0.000 2.423 101 S HA -0.084 4.386 4.470 0.000 0.000 0.231 101 S C 1.930 176.206 174.600 -0.540 0.000 1.014 101 S CA 1.089 58.955 58.200 -0.557 0.000 0.965 101 S CB -0.431 62.205 63.200 -0.942 0.000 0.785 101 S HN 0.823 nan 8.310 nan 0.000 0.495 102 E N 2.105 121.991 120.200 -0.524 0.000 2.049 102 E HA -0.118 4.232 4.350 0.000 0.000 0.198 102 E C 1.848 178.406 176.600 -0.069 0.000 1.007 102 E CA 1.202 57.514 56.400 -0.147 0.000 0.809 102 E CB -0.185 29.504 29.700 -0.018 0.000 0.749 102 E HN 0.325 nan 8.360 nan 0.000 0.450 103 N N -0.201 118.498 118.700 -0.001 0.000 2.331 103 N HA -0.065 4.675 4.740 0.000 0.000 0.180 103 N C 1.693 177.354 175.510 0.250 0.000 1.019 103 N CA 0.576 53.709 53.050 0.140 0.000 0.881 103 N CB 0.099 38.741 38.487 0.259 0.000 0.972 103 N HN 0.027 nan 8.380 nan 0.000 0.435 104 V N 1.533 121.551 119.914 0.174 0.000 2.358 104 V HA -0.159 3.961 4.120 0.000 0.000 0.246 104 V C 2.462 178.624 176.094 0.112 0.000 1.047 104 V CA 1.712 64.116 62.300 0.174 0.000 1.035 104 V CB -0.881 30.867 31.823 -0.124 0.000 0.658 104 V HN 0.241 nan 8.190 nan 0.000 0.452 105 A N 0.030 122.890 122.820 0.066 0.000 1.902 105 A HA -0.183 4.138 4.320 0.000 0.000 0.217 105 A C 2.184 179.831 177.584 0.104 0.000 1.181 105 A CA 1.969 54.092 52.037 0.143 0.000 0.623 105 A CB -0.535 18.579 19.000 0.190 0.000 0.818 105 A HN 0.512 nan 8.150 nan 0.000 0.443 106 I N -2.078 118.417 120.570 -0.126 0.000 2.179 106 I HA -0.255 3.915 4.170 0.000 0.000 0.242 106 I C 2.464 178.511 176.117 -0.117 0.000 1.088 106 I CA 1.787 62.886 61.300 -0.335 0.000 1.357 106 I CB -0.512 37.169 38.000 -0.532 0.000 1.051 106 I HN 0.543 nan 8.210 nan 0.000 0.409 107 Y N 1.511 121.618 120.300 -0.322 0.000 2.081 107 Y HA -0.333 4.217 4.550 0.000 0.000 0.280 107 Y C 2.594 178.298 175.900 -0.326 0.000 1.163 107 Y CA 1.871 59.609 58.100 -0.604 0.000 1.135 107 Y CB -0.149 37.840 38.460 -0.785 0.000 0.970 107 Y HN 0.020 nan 8.280 nan 0.000 0.498 108 M N -1.095 118.327 119.600 -0.296 0.000 2.132 108 M HA -0.162 4.318 4.480 0.000 0.000 0.263 108 M C 2.247 178.529 176.300 -0.030 0.000 1.065 108 M CA 1.456 56.518 55.300 -0.398 0.000 1.122 108 M CB -1.634 30.663 32.600 -0.504 0.000 1.365 108 M HN 0.449 nan 8.290 nan 0.000 0.411 109 F N 2.032 122.012 119.950 0.050 0.000 2.069 109 F HA -0.246 4.281 4.527 0.000 0.000 0.298 109 F C 2.393 178.195 175.800 0.003 0.000 1.113 109 F CA 1.779 59.864 58.000 0.141 0.000 1.214 109 F CB -0.038 39.148 39.000 0.308 0.000 0.978 109 F HN 0.139 nan 8.300 nan 0.000 0.474 110 E N 0.310 120.616 120.200 0.177 0.000 2.072 110 E HA -0.217 4.133 4.350 0.000 0.000 0.191 110 E C 2.070 178.556 176.600 -0.190 0.000 0.985 110 E CA 1.168 57.580 56.400 0.021 0.000 0.801 110 E CB -0.430 29.266 29.700 -0.006 0.000 0.750 110 E HN 0.297 nan 8.360 nan 0.000 0.452 111 K N 1.120 121.280 120.400 -0.400 0.000 2.057 111 K HA -0.126 4.194 4.320 0.000 0.000 0.207 111 K C 2.069 178.534 176.600 -0.226 0.000 1.049 111 K CA 0.613 56.651 56.287 -0.416 0.000 0.931 111 K CB -0.417 31.625 32.500 -0.763 0.000 0.714 111 K HN 0.047 nan 8.250 nan 0.000 0.440 112 L N 1.268 122.395 121.223 -0.160 0.000 2.027 112 L HA -0.070 4.270 4.340 0.000 0.000 0.206 112 L C 2.079 178.869 176.870 -0.132 0.000 1.074 112 L CA 1.920 56.727 54.840 -0.055 0.000 0.745 112 L CB -0.696 41.407 42.059 0.073 0.000 0.898 112 L HN 0.189 nan 8.230 nan 0.000 0.433 113 K N -0.703 119.565 120.400 -0.219 0.000 2.113 113 K HA -0.209 4.111 4.320 0.000 0.000 0.208 113 K C 2.224 178.758 176.600 -0.110 0.000 1.047 113 K CA 1.622 57.782 56.287 -0.211 0.000 0.928 113 K CB -0.250 32.097 32.500 -0.254 0.000 0.716 113 K HN 0.617 nan 8.250 nan 0.000 0.446 114 S N -0.688 114.953 115.700 -0.098 0.000 2.447 114 S HA -0.066 4.404 4.470 0.000 0.000 0.233 114 S C 1.546 176.118 174.600 -0.047 0.000 1.006 114 S CA 1.150 59.310 58.200 -0.066 0.000 0.957 114 S CB 0.216 63.370 63.200 -0.078 0.000 0.773 114 S HN 0.110 nan 8.310 nan 0.000 0.507 115 V N 0.748 120.634 119.914 -0.047 0.000 3.605 115 V HA 0.375 4.495 4.120 0.000 0.000 0.284 115 V C 0.768 176.863 176.094 0.002 0.000 1.386 115 V CA 0.058 62.346 62.300 -0.020 0.000 1.053 115 V CB -0.373 31.442 31.823 -0.015 0.000 0.857 115 V HN 0.453 nan 8.190 nan 0.000 0.436 116 M N 1.012 120.608 119.600 -0.006 0.000 2.217 116 M HA 0.096 4.576 4.480 0.000 0.000 0.354 116 M C 1.759 178.099 176.300 0.066 0.000 1.225 116 M CA 0.194 55.516 55.300 0.037 0.000 1.137 116 M CB 1.470 34.064 32.600 -0.009 0.000 1.576 116 M HN 0.361 nan 8.290 nan 0.000 0.461 117 S N 2.007 117.775 115.700 0.112 0.000 2.383 117 S HA -0.131 4.339 4.470 0.000 0.000 0.229 117 S C 0.749 175.401 174.600 0.087 0.000 1.030 117 S CA 1.339 59.582 58.200 0.070 0.000 1.002 117 S CB -0.190 63.018 63.200 0.015 0.000 0.829 117 S HN 0.801 nan 8.310 nan 0.000 0.467 118 N N 1.657 120.478 118.700 0.203 0.000 2.762 118 N HA 0.383 5.123 4.740 0.000 0.000 0.252 118 N C -2.444 173.152 175.510 0.143 0.000 1.269 118 N CA -2.213 50.952 53.050 0.190 0.000 0.799 118 N CB 1.592 40.222 38.487 0.239 0.000 1.173 118 N HN 0.017 nan 8.380 nan 0.000 0.516 119 P HA -0.051 nan 4.420 nan 0.000 0.233 119 P C 1.051 178.328 177.300 -0.038 0.000 1.167 119 P CA 0.609 63.686 63.100 -0.037 0.000 0.770 119 P CB 0.196 31.868 31.700 -0.045 0.000 0.837 120 S N 0.504 116.209 115.700 0.008 0.000 2.399 120 S HA -0.127 4.343 4.470 0.000 0.000 0.231 120 S C 1.876 176.486 174.600 0.016 0.000 1.022 120 S CA 1.524 59.734 58.200 0.017 0.000 0.983 120 S CB -1.851 61.366 63.200 0.030 0.000 0.803 120 S HN 0.156 nan 8.310 nan 0.000 0.480 121 V N -0.969 118.949 119.914 0.006 0.000 3.461 121 V HA 0.386 4.506 4.120 0.000 0.000 0.267 121 V C 0.849 176.911 176.094 -0.054 0.000 1.186 121 V CA -0.240 62.053 62.300 -0.012 0.000 1.154 121 V CB -1.278 30.547 31.823 0.004 0.000 0.802 121 V HN 0.446 nan 8.190 nan 0.000 0.474 122 L N 1.017 122.175 121.223 -0.108 0.000 2.462 122 L HA 0.228 4.568 4.340 0.000 0.000 0.272 122 L C 0.634 177.525 176.870 0.035 0.000 1.166 122 L CA 0.408 55.158 54.840 -0.151 0.000 0.880 122 L CB 0.450 42.296 42.059 -0.355 0.000 1.142 122 L HN 0.420 nan 8.230 nan 0.000 0.473 123 Y N 5.008 125.285 120.300 -0.038 0.000 2.664 123 Y HA 0.378 4.928 4.550 0.000 0.000 0.278 123 Y C 0.341 176.330 175.900 0.147 0.000 1.130 123 Y CA 0.244 58.371 58.100 0.045 0.000 1.260 123 Y CB 0.435 38.892 38.460 -0.005 0.000 1.369 123 Y HN 0.628 nan 8.280 nan 0.000 0.499 124 K N 0.710 121.146 120.400 0.061 0.000 2.557 124 K HA 0.560 4.880 4.320 0.000 0.000 0.261 124 K C -2.293 174.421 176.600 0.191 0.000 0.932 124 K CA -0.724 55.581 56.287 0.031 0.000 0.829 124 K CB 2.238 34.669 32.500 -0.115 0.000 1.358 124 K HN -0.132 nan 8.250 nan 0.000 0.430 125 V N 2.331 122.440 119.914 0.325 0.000 2.513 125 V HA 0.498 4.618 4.120 0.000 0.000 0.299 125 V C -0.635 175.652 176.094 0.321 0.000 1.035 125 V CA -0.441 62.083 62.300 0.372 0.000 0.889 125 V CB 2.090 34.305 31.823 0.653 0.000 0.988 125 V HN 0.874 nan 8.190 nan 0.000 0.440 126 T N 5.858 120.595 114.554 0.305 0.000 2.829 126 T HA 0.613 4.963 4.350 0.000 0.000 0.280 126 T C -0.719 174.228 174.700 0.412 0.000 0.999 126 T CA -0.337 61.939 62.100 0.293 0.000 0.983 126 T CB 1.188 70.168 68.868 0.188 0.000 0.968 126 T HN 0.257 nan 8.240 nan 0.000 0.446 127 I N 2.974 123.779 120.570 0.390 0.000 2.436 127 I HA 0.314 4.484 4.170 0.000 0.000 0.289 127 I C 0.088 176.421 176.117 0.360 0.000 1.010 127 I CA -0.755 60.779 61.300 0.389 0.000 1.098 127 I CB 1.866 40.063 38.000 0.330 0.000 1.266 127 I HN 0.701 nan 8.210 nan 0.000 0.434 128 E N 5.364 125.720 120.200 0.259 0.000 2.055 128 E HA 0.146 4.497 4.350 0.000 0.000 0.274 128 E C 0.638 177.289 176.600 0.085 0.000 0.949 128 E CA -0.234 56.269 56.400 0.172 0.000 0.775 128 E CB 1.917 31.672 29.700 0.092 0.000 1.097 128 E HN 0.566 nan 8.360 nan 0.000 0.404 129 E N 2.997 123.245 120.200 0.080 0.000 2.072 129 E HA -0.106 4.244 4.350 0.000 0.000 0.191 129 E C 0.574 176.936 176.600 -0.397 0.000 0.985 129 E CA 1.207 57.428 56.400 -0.298 0.000 0.801 129 E CB 0.429 30.002 29.700 -0.213 0.000 0.750 129 E HN 0.537 nan 8.360 nan 0.000 0.452 130 T N -4.112 110.354 114.554 -0.147 0.000 2.838 130 T HA 0.331 4.681 4.350 0.000 0.000 0.292 130 T C -2.447 172.236 174.700 -0.029 0.000 1.113 130 T CA -1.559 60.495 62.100 -0.077 0.000 1.008 130 T CB 1.452 70.304 68.868 -0.028 0.000 1.259 130 T HN -0.291 nan 8.240 nan 0.000 0.520 131 P HA 0.080 nan 4.420 nan 0.000 0.226 131 P C 0.694 177.987 177.300 -0.011 0.000 1.146 131 P CA 0.924 64.019 63.100 -0.007 0.000 0.773 131 P CB 0.025 31.723 31.700 -0.004 0.000 0.772 132 K N -2.225 118.168 120.400 -0.013 0.000 2.360 132 K HA 0.138 4.458 4.320 0.000 0.000 0.196 132 K C 0.030 176.605 176.600 -0.041 0.000 1.049 132 K CA 0.144 56.419 56.287 -0.020 0.000 1.049 132 K CB 0.323 32.817 32.500 -0.009 0.000 0.881 132 K HN 0.055 nan 8.250 nan 0.000 0.542 133 N N 1.199 119.878 118.700 -0.035 0.000 2.531 133 N HA 0.330 5.071 4.740 0.000 0.000 0.268 133 N C -1.297 174.144 175.510 -0.115 0.000 1.023 133 N CA -0.254 52.752 53.050 -0.073 0.000 0.896 133 N CB 1.574 40.121 38.487 0.101 0.000 1.233 133 N HN -0.040 nan 8.380 nan 0.000 0.512 134 I N 2.120 122.451 120.570 -0.398 0.000 2.498 134 I HA 0.510 4.681 4.170 0.000 0.000 0.290 134 I C -0.882 174.890 176.117 -0.576 0.000 1.032 134 I CA -0.658 60.491 61.300 -0.252 0.000 1.073 134 I CB 1.323 39.259 38.000 -0.107 0.000 1.251 134 I HN 0.201 nan 8.210 nan 0.000 0.426 135 F N 2.784 122.782 119.950 0.080 0.000 2.551 135 F HA 0.717 5.244 4.527 0.000 0.000 0.316 135 F C 0.305 176.176 175.800 0.119 0.000 1.089 135 F CA -0.699 57.356 58.000 0.093 0.000 0.915 135 F CB 2.424 41.483 39.000 0.097 0.000 1.186 135 F HN 0.379 nan 8.300 nan 0.000 0.456 136 T N -0.592 114.118 114.554 0.259 0.000 2.896 136 T HA 0.691 5.041 4.350 0.000 0.000 0.297 136 T C -1.987 172.854 174.700 0.235 0.000 1.108 136 T CA -0.800 61.428 62.100 0.215 0.000 1.004 136 T CB 2.164 71.101 68.868 0.115 0.000 1.159 136 T HN 0.593 nan 8.240 nan 0.000 0.499 137 Y N 0.389 120.692 120.300 0.005 0.000 2.479 137 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 137 Y C -0.258 175.452 175.900 -0.316 0.000 1.055 137 Y CA -1.290 56.721 58.100 -0.148 0.000 1.023 137 Y CB 2.245 40.611 38.460 -0.156 0.000 1.287 137 Y HN 0.844 nan 8.280 nan 0.000 0.447 138 K N 3.972 123.767 120.400 -1.008 0.000 2.438 138 K HA 0.491 4.811 4.320 0.000 0.000 0.205 138 K C 0.353 176.196 176.600 -1.261 0.000 1.033 138 K CA 0.329 56.058 56.287 -0.931 0.000 1.089 138 K CB 0.778 32.931 32.500 -0.578 0.000 0.857 138 K HN 1.000 nan 8.250 nan 0.000 0.522 139 G N 0.966 108.336 108.800 -2.383 0.000 2.698 139 G HA2 -0.228 3.733 3.960 0.000 0.000 0.225 139 G HA3 -0.228 3.733 3.960 0.000 0.000 0.225 139 G C -0.268 174.276 174.900 -0.593 0.000 1.345 139 G CA -0.703 43.496 45.100 -1.502 0.000 0.871 139 G HN 0.114 nan 8.290 nan 0.000 0.540 140 S N 0.000 115.596 115.700 -0.174 0.000 2.498 140 S HA 0.000 4.470 4.470 0.000 0.000 0.327 140 S CA 0.000 58.169 58.200 -0.053 0.000 1.107 140 S CB 0.000 63.217 63.200 0.028 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517