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 1cxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEGDPEAGAK AFNQCQTCHV IVDDSGTTIA GRNAKTGPNL YGVVGRTAGT DATA SEQUENCE QADFKGYGEG MKEAGAKGLA WDEEHFVQYV QDPTKFLKEY TGDAKAKGKM DATA SEQUENCE TFKLKKEADA HNIWAYLQQV AVRP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.062 176.000 0.103 0.000 1.003 1 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 1 Q CB 0.000 28.846 28.738 0.180 0.000 1.108 2 E N 0.732 120.988 120.200 0.093 0.000 2.489 2 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 2 E C 0.380 177.011 176.600 0.052 0.000 1.057 2 E CA 0.475 56.901 56.400 0.044 0.000 0.866 2 E CB 0.395 30.095 29.700 0.000 0.000 0.916 2 E HN 0.314 nan 8.360 nan 0.000 0.500 3 G N 1.440 110.304 108.800 0.106 0.000 2.599 3 G HA2 0.050 4.010 3.960 -0.000 0.000 0.264 3 G HA3 0.050 4.010 3.960 -0.000 0.000 0.264 3 G C -0.607 174.349 174.900 0.093 0.000 1.200 3 G CA -0.423 44.754 45.100 0.127 0.000 0.896 3 G HN -0.033 nan 8.290 nan 0.000 0.536 4 D N 0.354 120.807 120.400 0.088 0.000 2.412 4 D HA 0.322 4.962 4.640 -0.000 0.000 0.224 4 D C -1.191 175.150 176.300 0.068 0.000 1.093 4 D CA -2.337 51.700 54.000 0.063 0.000 0.850 4 D CB 1.843 42.671 40.800 0.048 0.000 1.046 4 D HN -0.011 nan 8.370 nan 0.000 0.507 5 P HA -0.168 nan 4.420 nan 0.000 0.215 5 P C 0.788 178.120 177.300 0.054 0.000 1.153 5 P CA 1.241 64.402 63.100 0.101 0.000 0.853 5 P CB 0.372 32.127 31.700 0.091 0.000 0.788 6 E N 0.069 120.281 120.200 0.020 0.000 2.072 6 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 6 E C 2.243 178.809 176.600 -0.057 0.000 0.985 6 E CA 1.224 57.609 56.400 -0.025 0.000 0.801 6 E CB -0.639 29.057 29.700 -0.007 0.000 0.750 6 E HN 0.180 nan 8.360 nan 0.000 0.452 7 A N 1.479 124.289 122.820 -0.017 0.000 1.933 7 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 7 A C 2.430 179.999 177.584 -0.026 0.000 1.175 7 A CA 1.612 53.643 52.037 -0.011 0.000 0.628 7 A CB -1.102 17.911 19.000 0.023 0.000 0.814 7 A HN 0.348 nan 8.150 nan 0.000 0.444 8 G N -0.303 108.487 108.800 -0.016 0.000 2.421 8 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.216 8 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.216 8 G C 1.785 176.526 174.900 -0.266 0.000 1.171 8 G CA 1.512 46.606 45.100 -0.010 0.000 0.775 8 G HN 0.810 nan 8.290 nan 0.000 0.543 9 A N 0.750 123.176 122.820 -0.657 0.000 1.917 9 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 9 A C 2.227 179.590 177.584 -0.368 0.000 1.182 9 A CA 2.353 53.753 52.037 -1.061 0.000 0.633 9 A CB -0.486 18.070 19.000 -0.740 0.000 0.819 9 A HN 0.434 nan 8.150 nan 0.000 0.448 10 K N -0.548 119.739 120.400 -0.189 0.000 2.057 10 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 10 K C 2.079 178.658 176.600 -0.035 0.000 1.050 10 K CA 1.146 57.385 56.287 -0.080 0.000 0.935 10 K CB -0.325 32.145 32.500 -0.049 0.000 0.715 10 K HN 0.368 nan 8.250 nan 0.000 0.439 11 A N 0.269 123.083 122.820 -0.010 0.000 2.121 11 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 11 A C 1.769 179.387 177.584 0.056 0.000 1.154 11 A CA 0.793 52.853 52.037 0.039 0.000 0.679 11 A CB -0.655 18.393 19.000 0.080 0.000 0.795 11 A HN 0.504 nan 8.150 nan 0.000 0.458 12 F N 1.363 121.267 119.950 -0.077 0.000 2.604 12 F HA -0.046 4.481 4.527 0.000 0.000 0.298 12 F C 1.612 177.385 175.800 -0.044 0.000 1.131 12 F CA 0.958 58.938 58.000 -0.034 0.000 1.457 12 F CB -0.607 38.381 39.000 -0.020 0.000 1.095 12 F HN 0.356 nan 8.300 nan 0.000 0.574 13 N N 0.069 118.693 118.700 -0.126 0.000 2.149 13 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 13 N C 1.675 177.025 175.510 -0.266 0.000 1.019 13 N CA 1.443 54.394 53.050 -0.165 0.000 0.857 13 N CB -0.212 38.229 38.487 -0.078 0.000 0.997 13 N HN 0.483 nan 8.380 nan 0.000 0.426 14 Q N 0.254 119.902 119.800 -0.254 0.000 2.135 14 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 14 Q C 1.883 177.544 176.000 -0.564 0.000 0.981 14 Q CA 1.257 56.870 55.803 -0.316 0.000 0.856 14 Q CB -0.426 28.190 28.738 -0.204 0.000 0.902 14 Q HN 0.552 nan 8.270 nan 0.000 0.425 15 C N 1.124 120.020 119.300 -0.673 0.000 2.456 15 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 15 C C 2.171 176.847 174.990 -0.522 0.000 1.427 15 C CA 0.110 58.712 59.018 -0.695 0.000 1.778 15 C CB -0.799 26.390 27.740 -0.919 0.000 1.842 15 C HN 0.478 nan 8.230 nan 0.000 0.531 16 Q N 0.672 120.172 119.800 -0.501 0.000 2.500 16 Q HA -0.102 4.238 4.340 -0.000 0.000 0.213 16 Q C 1.892 177.790 176.000 -0.169 0.000 0.974 16 Q CA 1.066 56.715 55.803 -0.258 0.000 0.918 16 Q CB -0.243 28.393 28.738 -0.170 0.000 0.980 16 Q HN 0.660 nan 8.270 nan 0.000 0.505 17 T N -0.891 113.536 114.554 -0.210 0.000 2.962 17 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 17 T C 1.478 176.089 174.700 -0.148 0.000 1.088 17 T CA 0.844 62.850 62.100 -0.157 0.000 1.127 17 T CB 0.073 68.836 68.868 -0.176 0.000 0.883 17 T HN 0.394 nan 8.240 nan 0.000 0.493 18 C N -1.164 118.022 119.300 -0.190 0.000 4.049 18 C HA 0.312 4.772 4.460 -0.000 0.000 0.493 18 C C 0.680 175.478 174.990 -0.320 0.000 1.535 18 C CA -0.664 58.203 59.018 -0.251 0.000 2.218 18 C CB 0.073 27.608 27.740 -0.343 0.000 3.323 18 C HN 0.485 nan 8.230 nan 0.000 0.654 19 H N -0.442 118.561 119.070 -0.111 0.000 2.676 19 H HA 0.762 5.318 4.556 -0.000 0.000 0.352 19 H C -0.938 174.414 175.328 0.040 0.000 1.193 19 H CA -0.073 55.954 56.048 -0.035 0.000 1.243 19 H CB 1.992 31.759 29.762 0.009 0.000 1.751 19 H HN -0.050 nan 8.280 nan 0.000 0.567 20 V N 1.770 121.846 119.914 0.269 0.000 3.012 20 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 20 V C -0.758 175.463 176.094 0.211 0.000 1.166 20 V CA -0.599 61.831 62.300 0.217 0.000 0.974 20 V CB 2.759 34.656 31.823 0.122 0.000 1.040 20 V HN 0.519 nan 8.190 nan 0.000 0.428 21 I N 4.673 125.345 120.570 0.169 0.000 2.428 21 I HA 0.449 4.619 4.170 -0.000 0.000 0.279 21 I C -0.794 175.357 176.117 0.057 0.000 1.040 21 I CA -0.516 60.841 61.300 0.095 0.000 1.171 21 I CB 1.498 39.479 38.000 -0.031 0.000 1.312 21 I HN 0.181 nan 8.210 nan 0.000 0.470 22 V N 4.995 124.932 119.914 0.038 0.000 2.459 22 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 22 V C -0.131 175.790 176.094 -0.289 0.000 1.029 22 V CA -0.671 61.584 62.300 -0.075 0.000 0.874 22 V CB 1.972 33.777 31.823 -0.030 0.000 0.985 22 V HN 0.721 nan 8.190 nan 0.000 0.438 23 D N 2.390 122.473 120.400 -0.529 0.000 2.433 23 D HA 0.105 4.745 4.640 -0.000 0.000 0.255 23 D C 0.532 176.489 176.300 -0.571 0.000 1.226 23 D CA -0.600 52.732 54.000 -1.114 0.000 1.015 23 D CB 0.578 40.767 40.800 -1.018 0.000 1.091 23 D HN 0.368 nan 8.370 nan 0.000 0.527 24 D N -1.443 118.662 120.400 -0.491 0.000 2.392 24 D HA -0.071 4.569 4.640 -0.000 0.000 0.228 24 D C 1.041 177.268 176.300 -0.122 0.000 1.003 24 D CA 0.809 54.707 54.000 -0.170 0.000 0.917 24 D CB -0.194 40.579 40.800 -0.045 0.000 0.890 24 D HN 0.423 nan 8.370 nan 0.000 0.532 25 S N -1.668 113.940 115.700 -0.153 0.000 2.539 25 S HA 0.365 4.835 4.470 -0.000 0.000 0.221 25 S C 1.560 176.109 174.600 -0.086 0.000 0.987 25 S CA 0.341 58.484 58.200 -0.095 0.000 0.929 25 S CB 0.796 63.945 63.200 -0.086 0.000 0.832 25 S HN 0.195 nan 8.310 nan 0.000 0.492 26 G N 0.730 109.466 108.800 -0.106 0.000 2.157 26 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.239 26 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.239 26 G C 0.070 174.923 174.900 -0.079 0.000 0.982 26 G CA 0.095 45.149 45.100 -0.077 0.000 0.650 26 G HN 0.601 nan 8.290 nan 0.000 0.527 27 T N 1.827 116.316 114.554 -0.109 0.000 2.817 27 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 27 T C 0.508 175.157 174.700 -0.085 0.000 0.964 27 T CA 0.446 62.494 62.100 -0.087 0.000 1.085 27 T CB 1.351 70.163 68.868 -0.092 0.000 0.921 27 T HN 0.163 nan 8.240 nan 0.000 0.502 28 T N 3.517 118.045 114.554 -0.043 0.000 2.727 28 T HA 0.185 4.535 4.350 -0.000 0.000 0.295 28 T C 1.547 176.242 174.700 -0.008 0.000 0.915 28 T CA -0.344 61.745 62.100 -0.018 0.000 1.066 28 T CB -0.068 68.804 68.868 0.007 0.000 0.891 28 T HN 0.617 nan 8.240 nan 0.000 0.516 29 I N 2.190 122.754 120.570 -0.009 0.000 3.228 29 I HA 0.571 4.741 4.170 -0.000 0.000 0.279 29 I C 0.581 176.736 176.117 0.064 0.000 1.221 29 I CA 0.339 61.643 61.300 0.007 0.000 1.458 29 I CB 0.205 38.189 38.000 -0.026 0.000 1.105 29 I HN 0.549 nan 8.210 nan 0.000 0.445 30 A N -0.198 122.679 122.820 0.095 0.000 2.547 30 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 30 A C -0.261 177.457 177.584 0.224 0.000 1.062 30 A CA -0.002 52.148 52.037 0.188 0.000 0.748 30 A CB 0.185 19.351 19.000 0.277 0.000 1.288 30 A HN 0.995 nan 8.150 nan 0.000 0.396 31 G N 0.257 109.169 108.800 0.186 0.000 2.369 31 G HA2 0.419 4.379 3.960 -0.000 0.000 0.307 31 G HA3 0.419 4.379 3.960 -0.000 0.000 0.307 31 G C -0.679 174.263 174.900 0.070 0.000 1.327 31 G CA -0.225 44.960 45.100 0.140 0.000 0.963 31 G HN 1.040 nan 8.290 nan 0.000 0.590 32 R N 0.252 120.776 120.500 0.041 0.000 2.637 32 R HA 0.463 4.803 4.340 -0.000 0.000 0.446 32 R C 1.183 177.490 176.300 0.012 0.000 1.024 32 R CA 1.275 57.385 56.100 0.018 0.000 1.080 32 R CB -0.800 29.499 30.300 -0.001 0.000 1.421 32 R HN 2.066 nan 8.270 nan 0.000 0.593 33 N N -0.529 118.184 118.700 0.022 0.000 2.741 33 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 33 N C -0.126 175.390 175.510 0.010 0.000 1.112 33 N CA 0.984 54.044 53.050 0.018 0.000 0.750 33 N CB -1.692 36.802 38.487 0.011 0.000 1.119 33 N HN 0.469 nan 8.380 nan 0.000 0.561 34 A N -0.536 122.285 122.820 0.003 0.000 2.388 34 A HA 0.599 4.919 4.320 -0.000 0.000 0.257 34 A C 1.088 178.666 177.584 -0.011 0.000 1.095 34 A CA 0.434 52.462 52.037 -0.017 0.000 0.791 34 A CB 0.399 19.371 19.000 -0.046 0.000 1.029 34 A HN 0.513 nan 8.150 nan 0.000 0.489 35 K N 2.004 122.401 120.400 -0.006 0.000 2.506 35 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 35 K C 0.822 177.452 176.600 0.050 0.000 1.045 35 K CA 0.158 56.462 56.287 0.029 0.000 1.074 35 K CB 0.481 33.012 32.500 0.052 0.000 0.842 35 K HN 0.698 nan 8.250 nan 0.000 0.514 36 T N 0.807 115.346 114.554 -0.025 0.000 2.708 36 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 36 T C 1.152 175.848 174.700 -0.006 0.000 1.037 36 T CA 1.570 63.664 62.100 -0.009 0.000 1.146 36 T CB 0.037 68.859 68.868 -0.077 0.000 0.865 36 T HN 0.427 nan 8.240 nan 0.000 0.435 37 G N 1.541 110.127 108.800 -0.357 0.000 2.552 37 G HA2 0.577 4.537 3.960 -0.000 0.000 0.324 37 G HA3 0.577 4.537 3.960 -0.000 0.000 0.324 37 G C -2.819 171.622 174.900 -0.766 0.000 1.217 37 G CA -1.475 43.180 45.100 -0.742 0.000 0.989 37 G HN 0.041 nan 8.290 nan 0.000 0.490 38 P HA 0.086 nan 4.420 nan 0.000 0.274 38 P C -0.489 176.806 177.300 -0.007 0.000 1.246 38 P CA -0.719 62.017 63.100 -0.607 0.000 0.795 38 P CB 0.754 32.109 31.700 -0.575 0.000 1.006 39 N N 1.150 119.881 118.700 0.052 0.000 2.468 39 N HA -0.019 4.721 4.740 -0.000 0.000 0.265 39 N C 0.602 176.173 175.510 0.101 0.000 1.199 39 N CA 0.090 53.210 53.050 0.116 0.000 0.928 39 N CB -0.231 38.329 38.487 0.122 0.000 1.059 39 N HN 0.145 nan 8.380 nan 0.000 0.467 40 L N 4.102 125.376 121.223 0.084 0.000 2.558 40 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 40 L C 0.066 176.896 176.870 -0.068 0.000 1.128 40 L CA 0.133 54.959 54.840 -0.023 0.000 0.868 40 L CB -1.721 40.292 42.059 -0.077 0.000 1.006 40 L HN 0.583 nan 8.230 nan 0.000 0.454 41 Y N 0.660 120.909 120.300 -0.084 0.000 2.632 41 Y HA 0.361 4.911 4.550 -0.000 0.000 0.329 41 Y C 1.449 177.304 175.900 -0.075 0.000 1.174 41 Y CA 0.598 58.632 58.100 -0.110 0.000 1.469 41 Y CB 0.283 38.696 38.460 -0.078 0.000 1.242 41 Y HN 0.315 nan 8.280 nan 0.000 0.540 42 G N 3.273 111.585 108.800 -0.813 0.000 2.141 42 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 42 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 42 G C 0.647 175.418 174.900 -0.214 0.000 0.982 42 G CA 0.428 45.229 45.100 -0.499 0.000 0.662 42 G HN 1.083 nan 8.290 nan 0.000 0.527 43 V N -1.111 118.689 119.914 -0.189 0.000 2.427 43 V HA 0.024 4.144 4.120 -0.000 0.000 0.248 43 V C 2.019 178.145 176.094 0.053 0.000 1.051 43 V CA 1.053 63.333 62.300 -0.033 0.000 1.048 43 V CB -0.927 30.850 31.823 -0.076 0.000 0.666 43 V HN 0.535 nan 8.190 nan 0.000 0.456 44 V N 2.757 122.609 119.914 -0.104 0.000 2.539 44 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 44 V C 1.611 177.757 176.094 0.087 0.000 0.994 44 V CA 1.431 63.728 62.300 -0.005 0.000 1.169 44 V CB -0.807 30.857 31.823 -0.264 0.000 0.898 44 V HN 0.945 nan 8.190 nan 0.000 0.471 45 G N 3.905 112.834 108.800 0.215 0.000 2.148 45 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 45 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 45 G C 0.419 175.368 174.900 0.082 0.000 0.981 45 G CA 0.366 45.538 45.100 0.121 0.000 0.670 45 G HN 0.725 nan 8.290 nan 0.000 0.528 46 R N 0.728 121.314 120.500 0.144 0.000 2.410 46 R HA 0.470 4.810 4.340 -0.000 0.000 0.288 46 R C 0.009 176.337 176.300 0.046 0.000 1.051 46 R CA -0.067 56.100 56.100 0.112 0.000 1.021 46 R CB 0.358 30.758 30.300 0.167 0.000 1.032 46 R HN 0.109 nan 8.270 nan 0.000 0.481 47 T N 2.837 117.375 114.554 -0.027 0.000 2.888 47 T HA 0.132 4.482 4.350 -0.000 0.000 0.301 47 T C 0.121 174.742 174.700 -0.132 0.000 1.001 47 T CA -0.035 61.986 62.100 -0.132 0.000 1.147 47 T CB 0.944 69.754 68.868 -0.096 0.000 0.931 47 T HN 0.659 nan 8.240 nan 0.000 0.541 48 A N 2.610 125.243 122.820 -0.312 0.000 2.511 48 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 48 A C 1.507 178.950 177.584 -0.236 0.000 1.069 48 A CA 0.145 52.059 52.037 -0.206 0.000 0.763 48 A CB -0.682 18.042 19.000 -0.460 0.000 1.001 48 A HN 1.701 nan 8.150 nan 0.000 0.498 49 G N 1.429 109.978 108.800 -0.418 0.000 2.182 49 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.248 49 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.248 49 G C 0.528 175.057 174.900 -0.617 0.000 1.042 49 G CA 1.248 45.702 45.100 -1.077 0.000 0.775 49 G HN 2.231 nan 8.290 nan 0.000 0.501 50 T N -3.611 110.818 114.554 -0.208 0.000 3.087 50 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 50 T C 0.682 175.517 174.700 0.225 0.000 0.956 50 T CA 0.799 62.923 62.100 0.041 0.000 0.894 50 T CB 0.510 69.387 68.868 0.014 0.000 1.160 50 T HN 0.588 nan 8.240 nan 0.000 0.532 51 Q N 1.854 121.895 119.800 0.401 0.000 2.262 51 Q HA 0.515 4.855 4.340 -0.000 0.000 0.298 51 Q C 1.424 177.617 176.000 0.320 0.000 1.083 51 Q CA 0.602 56.612 55.803 0.345 0.000 0.962 51 Q CB 0.638 29.596 28.738 0.367 0.000 1.104 51 Q HN 0.401 nan 8.270 nan 0.000 0.376 52 A N 4.246 127.190 122.820 0.207 0.000 2.019 52 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 52 A C 0.978 178.653 177.584 0.152 0.000 1.164 52 A CA 1.634 53.769 52.037 0.163 0.000 0.644 52 A CB -0.331 18.737 19.000 0.113 0.000 0.805 52 A HN 0.923 nan 8.150 nan 0.000 0.449 53 D N -2.493 118.004 120.400 0.163 0.000 2.363 53 D HA 0.127 4.767 4.640 -0.000 0.000 0.214 53 D C -0.084 176.305 176.300 0.148 0.000 1.093 53 D CA -0.480 53.596 54.000 0.126 0.000 0.837 53 D CB -0.406 40.458 40.800 0.106 0.000 0.948 53 D HN 0.229 nan 8.370 nan 0.000 0.507 54 F N 1.890 121.851 119.950 0.018 0.000 2.391 54 F HA 0.353 4.880 4.527 -0.000 0.000 0.359 54 F C 0.740 176.485 175.800 -0.091 0.000 1.122 54 F CA -0.921 57.021 58.000 -0.097 0.000 1.120 54 F CB 1.351 40.191 39.000 -0.266 0.000 1.142 54 F HN -0.339 nan 8.300 nan 0.000 0.483 55 K N 4.301 124.302 120.400 -0.665 0.000 2.397 55 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 55 K C 1.125 177.334 176.600 -0.652 0.000 1.022 55 K CA 0.336 56.345 56.287 -0.463 0.000 1.141 55 K CB 0.702 33.056 32.500 -0.245 0.000 0.857 55 K HN 0.771 nan 8.250 nan 0.000 0.514 56 G N 0.425 108.345 108.800 -1.466 0.000 3.707 56 G HA2 0.067 4.027 3.960 -0.000 0.000 0.286 56 G HA3 0.067 4.027 3.960 -0.000 0.000 0.286 56 G C -0.352 174.414 174.900 -0.223 0.000 1.112 56 G CA -0.266 44.335 45.100 -0.830 0.000 0.861 56 G HN 0.018 nan 8.290 nan 0.000 0.534 57 Y N 0.698 121.037 120.300 0.065 0.000 2.397 57 Y HA 0.418 4.968 4.550 -0.000 0.000 0.335 57 Y C 1.371 177.365 175.900 0.158 0.000 1.213 57 Y CA 0.091 58.361 58.100 0.284 0.000 1.391 57 Y CB 0.948 39.570 38.460 0.270 0.000 1.293 57 Y HN 0.124 nan 8.280 nan 0.000 0.557 58 G N 1.240 110.260 108.800 0.367 0.000 2.562 58 G HA2 0.160 4.120 3.960 -0.000 0.000 0.275 58 G HA3 0.160 4.120 3.960 -0.000 0.000 0.275 58 G C 0.371 175.383 174.900 0.188 0.000 1.196 58 G CA -0.577 44.659 45.100 0.227 0.000 0.908 58 G HN 0.629 nan 8.290 nan 0.000 0.524 59 E N 0.613 120.892 120.200 0.132 0.000 2.274 59 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 59 E C 2.480 179.137 176.600 0.095 0.000 0.996 59 E CA 0.926 57.385 56.400 0.099 0.000 0.840 59 E CB -0.438 29.307 29.700 0.074 0.000 0.772 59 E HN 0.526 nan 8.360 nan 0.000 0.491 60 G N 0.996 109.867 108.800 0.118 0.000 2.408 60 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 60 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 60 G C 1.635 176.607 174.900 0.121 0.000 1.150 60 G CA 0.916 46.088 45.100 0.119 0.000 0.776 60 G HN 0.198 nan 8.290 nan 0.000 0.542 61 M N 0.503 120.190 119.600 0.146 0.000 2.156 61 M HA 0.195 4.675 4.480 -0.000 0.000 0.264 61 M C 2.340 178.631 176.300 -0.015 0.000 1.067 61 M CA 1.467 56.828 55.300 0.102 0.000 1.131 61 M CB -0.200 32.517 32.600 0.194 0.000 1.368 61 M HN 0.095 nan 8.290 nan 0.000 0.416 62 K N -0.333 120.066 120.400 -0.002 0.000 2.057 62 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 62 K C 2.090 178.673 176.600 -0.029 0.000 1.049 62 K CA 1.749 58.007 56.287 -0.049 0.000 0.931 62 K CB -0.294 32.210 32.500 0.008 0.000 0.714 62 K HN 0.524 nan 8.250 nan 0.000 0.440 63 E N 0.622 120.829 120.200 0.011 0.000 2.038 63 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 63 E C 1.987 178.600 176.600 0.022 0.000 1.000 63 E CA 1.226 57.638 56.400 0.020 0.000 0.803 63 E CB -0.081 29.644 29.700 0.041 0.000 0.750 63 E HN 0.321 nan 8.360 nan 0.000 0.448 64 A N 0.787 123.626 122.820 0.032 0.000 1.892 64 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 64 A C 2.429 179.967 177.584 -0.075 0.000 1.188 64 A CA 2.092 54.151 52.037 0.037 0.000 0.631 64 A CB -1.413 17.543 19.000 -0.073 0.000 0.822 64 A HN 0.484 nan 8.150 nan 0.000 0.447 65 G N -0.648 108.065 108.800 -0.146 0.000 2.446 65 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 65 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 65 G C 1.777 176.618 174.900 -0.098 0.000 1.168 65 G CA 1.579 46.572 45.100 -0.179 0.000 0.771 65 G HN 0.897 nan 8.290 nan 0.000 0.551 66 A N 0.636 123.422 122.820 -0.057 0.000 1.940 66 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 66 A C 2.258 179.831 177.584 -0.018 0.000 1.176 66 A CA 2.246 54.264 52.037 -0.032 0.000 0.631 66 A CB -0.379 18.611 19.000 -0.017 0.000 0.814 66 A HN 0.357 nan 8.150 nan 0.000 0.446 67 K N -1.876 118.530 120.400 0.010 0.000 2.280 67 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 67 K C 1.062 177.678 176.600 0.026 0.000 1.047 67 K CA 0.966 57.271 56.287 0.031 0.000 0.942 67 K CB -0.130 32.436 32.500 0.110 0.000 0.739 67 K HN 0.797 nan 8.250 nan 0.000 0.457 68 G N 0.109 108.905 108.800 -0.007 0.000 2.151 68 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.140 68 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.140 68 G C -0.596 174.236 174.900 -0.114 0.000 1.020 68 G CA -0.211 44.861 45.100 -0.046 0.000 0.688 68 G HN 0.151 nan 8.290 nan 0.000 0.500 69 L N 1.634 122.726 121.223 -0.218 0.000 2.369 69 L HA 0.774 5.114 4.340 -0.000 0.000 0.279 69 L C 0.399 176.907 176.870 -0.603 0.000 1.108 69 L CA 0.177 54.692 54.840 -0.542 0.000 0.852 69 L CB 0.516 41.980 42.059 -0.991 0.000 1.169 69 L HN 0.827 nan 8.230 nan 0.000 0.452 70 A N 5.102 127.608 122.820 -0.524 0.000 2.350 70 A HA 0.551 4.871 4.320 -0.000 0.000 0.324 70 A C -1.343 175.994 177.584 -0.411 0.000 1.118 70 A CA -0.645 51.147 52.037 -0.408 0.000 0.783 70 A CB 0.367 19.261 19.000 -0.178 0.000 1.236 70 A HN 0.796 nan 8.150 nan 0.000 0.457 71 W N 2.421 123.703 121.300 -0.030 0.000 2.446 71 W HA 0.378 5.038 4.660 -0.000 0.000 0.316 71 W C -0.151 176.395 176.519 0.045 0.000 1.376 71 W CA 0.179 57.534 57.345 0.017 0.000 1.300 71 W CB 0.683 30.217 29.460 0.122 0.000 1.351 71 W HN 0.810 nan 8.180 nan 0.000 0.530 72 D N -0.060 120.419 120.400 0.131 0.000 2.654 72 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 72 D C 0.756 176.645 176.300 -0.686 0.000 1.101 72 D CA -0.813 53.135 54.000 -0.086 0.000 1.116 72 D CB 0.488 41.322 40.800 0.057 0.000 1.348 72 D HN 0.426 nan 8.370 nan 0.000 0.609 73 E N -0.812 118.861 120.200 -0.880 0.000 2.072 73 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 73 E C 2.003 178.358 176.600 -0.409 0.000 0.985 73 E CA 1.710 57.430 56.400 -1.133 0.000 0.801 73 E CB -0.098 29.172 29.700 -0.717 0.000 0.750 73 E HN 0.548 nan 8.360 nan 0.000 0.452 74 E N 0.093 120.175 120.200 -0.196 0.000 2.106 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 74 E C 1.607 178.103 176.600 -0.173 0.000 0.984 74 E CA 1.720 58.034 56.400 -0.143 0.000 0.806 74 E CB -0.911 28.702 29.700 -0.146 0.000 0.750 74 E HN 0.515 nan 8.360 nan 0.000 0.458 75 H N -1.648 117.443 119.070 0.035 0.000 2.436 75 H HA 0.186 4.742 4.556 -0.000 0.000 0.294 75 H C 1.810 177.170 175.328 0.054 0.000 1.048 75 H CA 1.315 57.440 56.048 0.127 0.000 1.353 75 H CB -0.158 29.675 29.762 0.118 0.000 1.414 75 H HN 0.494 nan 8.280 nan 0.000 0.536 76 F N 0.905 120.851 119.950 -0.006 0.000 2.146 76 F HA -0.170 4.357 4.527 0.000 0.000 0.298 76 F C 2.297 178.005 175.800 -0.153 0.000 1.096 76 F CA 1.141 59.074 58.000 -0.112 0.000 1.275 76 F CB -0.315 38.481 39.000 -0.340 0.000 1.008 76 F HN 0.077 nan 8.300 nan 0.000 0.480 77 V N -0.458 119.387 119.914 -0.115 0.000 3.041 77 V HA -0.149 3.971 4.120 -0.000 0.000 0.260 77 V C 1.804 177.771 176.094 -0.213 0.000 1.105 77 V CA 1.809 63.967 62.300 -0.237 0.000 1.125 77 V CB -0.475 31.155 31.823 -0.322 0.000 0.730 77 V HN 0.542 nan 8.190 nan 0.000 0.479 78 Q N -0.988 118.732 119.800 -0.134 0.000 2.123 78 Q HA -0.051 4.289 4.340 -0.000 0.000 0.196 78 Q C 2.076 178.014 176.000 -0.103 0.000 0.958 78 Q CA 1.761 57.549 55.803 -0.025 0.000 0.841 78 Q CB -0.303 28.553 28.738 0.197 0.000 0.915 78 Q HN 0.837 nan 8.270 nan 0.000 0.455 79 Y N 1.388 121.371 120.300 -0.529 0.000 2.114 79 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 79 Y C 2.129 177.810 175.900 -0.364 0.000 1.143 79 Y CA 1.618 59.347 58.100 -0.618 0.000 1.135 79 Y CB -0.462 37.475 38.460 -0.871 0.000 0.980 79 Y HN 0.002 nan 8.280 nan 0.000 0.499 80 V N -0.783 118.745 119.914 -0.643 0.000 2.594 80 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 80 V C 1.810 177.663 176.094 -0.402 0.000 1.069 80 V CA 2.170 64.106 62.300 -0.608 0.000 1.082 80 V CB -0.977 30.501 31.823 -0.575 0.000 0.680 80 V HN 0.561 nan 8.190 nan 0.000 0.469 81 Q N 0.149 119.764 119.800 -0.308 0.000 2.230 81 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 81 Q C 0.471 176.354 176.000 -0.196 0.000 0.963 81 Q CA 1.342 57.017 55.803 -0.213 0.000 0.866 81 Q CB 0.172 28.827 28.738 -0.138 0.000 0.931 81 Q HN 0.748 nan 8.270 nan 0.000 0.452 82 D N -1.728 118.557 120.400 -0.192 0.000 2.362 82 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 82 D C -2.420 173.820 176.300 -0.099 0.000 1.329 82 D CA -1.385 52.539 54.000 -0.126 0.000 0.944 82 D CB 1.293 42.069 40.800 -0.040 0.000 1.471 82 D HN -0.217 nan 8.370 nan 0.000 0.533 83 P HA -0.014 nan 4.420 nan 0.000 0.219 83 P C 1.305 178.717 177.300 0.187 0.000 1.150 83 P CA 0.897 63.873 63.100 -0.207 0.000 0.814 83 P CB 0.515 31.989 31.700 -0.376 0.000 0.787 84 T N -0.791 113.834 114.554 0.118 0.000 2.978 84 T HA -0.047 4.303 4.350 -0.000 0.000 0.262 84 T C 1.747 176.538 174.700 0.152 0.000 1.063 84 T CA 0.932 63.122 62.100 0.150 0.000 1.140 84 T CB -0.241 68.682 68.868 0.092 0.000 0.886 84 T HN 0.162 nan 8.240 nan 0.000 0.470 85 K N 0.399 120.878 120.400 0.131 0.000 2.025 85 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 85 K C 2.036 178.738 176.600 0.169 0.000 1.049 85 K CA 1.047 57.404 56.287 0.116 0.000 0.933 85 K CB -0.321 32.230 32.500 0.086 0.000 0.714 85 K HN 0.279 nan 8.250 nan 0.000 0.438 86 F N 1.364 121.387 119.950 0.122 0.000 2.091 86 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 86 F C 1.665 177.608 175.800 0.238 0.000 1.103 86 F CA 1.214 59.333 58.000 0.198 0.000 1.228 86 F CB -0.221 38.955 39.000 0.292 0.000 0.984 86 F HN 0.027 nan 8.300 nan 0.000 0.477 87 L N 0.720 122.145 121.223 0.337 0.000 2.141 87 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 87 L C 2.279 179.196 176.870 0.078 0.000 1.094 87 L CA 1.612 56.582 54.840 0.216 0.000 0.763 87 L CB -1.173 41.072 42.059 0.311 0.000 0.908 87 L HN 0.156 nan 8.230 nan 0.000 0.437 88 K N -0.640 119.802 120.400 0.070 0.000 2.097 88 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 88 K C 1.908 178.495 176.600 -0.021 0.000 1.050 88 K CA 1.264 57.569 56.287 0.031 0.000 0.938 88 K CB 0.017 32.539 32.500 0.037 0.000 0.718 88 K HN 0.426 nan 8.250 nan 0.000 0.442 89 E N -0.067 120.100 120.200 -0.055 0.000 2.028 89 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 89 E C 1.901 178.409 176.600 -0.154 0.000 0.984 89 E CA 1.023 57.368 56.400 -0.093 0.000 0.800 89 E CB -0.209 29.440 29.700 -0.084 0.000 0.758 89 E HN 0.250 nan 8.360 nan 0.000 0.448 90 Y N 1.697 121.792 120.300 -0.343 0.000 2.070 90 Y HA -0.285 4.265 4.550 -0.000 0.000 0.280 90 Y C 2.688 178.475 175.900 -0.188 0.000 1.148 90 Y CA 2.052 59.950 58.100 -0.336 0.000 1.125 90 Y CB -0.559 37.550 38.460 -0.584 0.000 0.975 90 Y HN -0.068 nan 8.280 nan 0.000 0.492 91 T N -0.598 113.960 114.554 0.005 0.000 2.897 91 T HA -0.056 4.294 4.350 -0.000 0.000 0.271 91 T C 1.384 176.040 174.700 -0.072 0.000 1.084 91 T CA 1.567 63.669 62.100 0.004 0.000 1.123 91 T CB -1.120 67.786 68.868 0.063 0.000 0.865 91 T HN 0.805 nan 8.240 nan 0.000 0.496 92 G N 1.685 110.429 108.800 -0.093 0.000 2.155 92 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.257 92 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.257 92 G C -0.119 174.756 174.900 -0.042 0.000 0.983 92 G CA 0.438 45.489 45.100 -0.081 0.000 0.676 92 G HN 0.645 nan 8.290 nan 0.000 0.528 93 D N -0.469 119.918 120.400 -0.020 0.000 2.481 93 D HA 0.713 5.353 4.640 -0.000 0.000 0.246 93 D C 1.086 177.390 176.300 0.007 0.000 1.109 93 D CA 0.262 54.260 54.000 -0.003 0.000 0.845 93 D CB 0.974 41.778 40.800 0.008 0.000 1.160 93 D HN 0.376 nan 8.370 nan 0.000 0.534 94 A N 3.148 125.971 122.820 0.005 0.000 2.067 94 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 94 A C 1.851 179.448 177.584 0.022 0.000 1.158 94 A CA 0.768 52.812 52.037 0.011 0.000 0.661 94 A CB -0.068 18.936 19.000 0.006 0.000 0.801 94 A HN 0.419 nan 8.150 nan 0.000 0.452 95 K N -0.242 120.172 120.400 0.023 0.000 2.459 95 K HA 0.423 4.743 4.320 -0.000 0.000 0.193 95 K C 0.965 177.591 176.600 0.043 0.000 1.030 95 K CA 0.301 56.606 56.287 0.030 0.000 1.026 95 K CB -1.059 31.457 32.500 0.026 0.000 0.809 95 K HN 0.730 nan 8.250 nan 0.000 0.504 96 A N 1.409 124.259 122.820 0.050 0.000 2.561 96 A HA 0.443 4.763 4.320 -0.000 0.000 0.234 96 A C 0.505 178.141 177.584 0.087 0.000 1.055 96 A CA 0.665 52.745 52.037 0.072 0.000 0.756 96 A CB -0.179 18.869 19.000 0.080 0.000 0.986 96 A HN 0.494 nan 8.150 nan 0.000 0.505 97 K N 1.438 121.901 120.400 0.104 0.000 2.501 97 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 97 K C -0.077 176.615 176.600 0.153 0.000 0.934 97 K CA -0.119 56.236 56.287 0.114 0.000 0.797 97 K CB 1.655 34.209 32.500 0.090 0.000 1.270 97 K HN 1.963 nan 8.250 nan 0.000 0.431 98 G N 1.106 110.011 108.800 0.175 0.000 2.400 98 G HA2 0.448 4.408 3.960 -0.000 0.000 0.301 98 G HA3 0.448 4.408 3.960 -0.000 0.000 0.301 98 G C 0.251 175.262 174.900 0.184 0.000 1.154 98 G CA -0.483 44.752 45.100 0.226 0.000 0.852 98 G HN 0.542 nan 8.290 nan 0.000 0.511 99 K N 1.102 121.628 120.400 0.210 0.000 2.365 99 K HA 0.029 4.349 4.320 -0.000 0.000 0.197 99 K C 1.167 177.856 176.600 0.149 0.000 1.042 99 K CA 0.018 56.407 56.287 0.169 0.000 0.987 99 K CB 0.074 32.690 32.500 0.192 0.000 0.779 99 K HN 0.552 nan 8.250 nan 0.000 0.484 100 M N 2.442 122.147 119.600 0.176 0.000 2.220 100 M HA -0.023 4.457 4.480 -0.000 0.000 0.343 100 M C 0.408 176.765 176.300 0.095 0.000 1.470 100 M CA 0.452 55.836 55.300 0.140 0.000 1.161 100 M CB 0.622 33.329 32.600 0.178 0.000 1.737 100 M HN 0.001 nan 8.290 nan 0.000 0.464 101 T N 2.491 117.100 114.554 0.091 0.000 3.186 101 T HA 0.215 4.565 4.350 -0.000 0.000 0.257 101 T C -0.310 174.444 174.700 0.089 0.000 1.029 101 T CA -0.425 61.716 62.100 0.068 0.000 0.916 101 T CB -0.465 68.437 68.868 0.057 0.000 1.041 101 T HN 0.534 nan 8.240 nan 0.000 0.562 102 F N 2.104 122.020 119.950 -0.057 0.000 2.436 102 F HA 0.627 5.154 4.527 -0.000 0.000 0.340 102 F C -0.415 175.317 175.800 -0.113 0.000 1.113 102 F CA -1.157 56.800 58.000 -0.072 0.000 1.022 102 F CB 1.270 40.231 39.000 -0.065 0.000 1.128 102 F HN -0.160 nan 8.300 nan 0.000 0.466 103 K N 6.663 126.594 120.400 -0.782 0.000 2.323 103 K HA 0.413 4.733 4.320 -0.000 0.000 0.259 103 K C -1.523 174.528 176.600 -0.914 0.000 0.947 103 K CA -1.107 54.804 56.287 -0.626 0.000 0.819 103 K CB 2.174 34.447 32.500 -0.378 0.000 1.109 103 K HN 0.543 nan 8.250 nan 0.000 0.429 104 L N 4.687 125.606 121.223 -0.507 0.000 2.315 104 L HA 0.105 4.445 4.340 -0.000 0.000 0.283 104 L C 0.885 177.630 176.870 -0.209 0.000 1.089 104 L CA 0.306 54.983 54.840 -0.271 0.000 0.833 104 L CB 0.587 42.630 42.059 -0.025 0.000 1.170 104 L HN 0.511 nan 8.230 nan 0.000 0.442 105 K N 3.241 123.537 120.400 -0.174 0.000 2.305 105 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 105 K C 0.143 176.707 176.600 -0.059 0.000 1.047 105 K CA 0.652 56.869 56.287 -0.117 0.000 0.976 105 K CB -0.083 32.357 32.500 -0.100 0.000 0.765 105 K HN 0.432 nan 8.250 nan 0.000 0.474 106 K N 1.523 121.906 120.400 -0.028 0.000 2.213 106 K HA 0.091 4.411 4.320 -0.000 0.000 0.270 106 K C 0.747 177.359 176.600 0.020 0.000 1.002 106 K CA -0.179 56.111 56.287 0.005 0.000 0.868 106 K CB 1.882 34.398 32.500 0.027 0.000 1.093 106 K HN -0.023 nan 8.250 nan 0.000 0.454 107 E N 2.982 123.201 120.200 0.032 0.000 2.051 107 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 107 E C 1.601 178.286 176.600 0.142 0.000 0.991 107 E CA 1.701 58.134 56.400 0.055 0.000 0.799 107 E CB 0.088 29.846 29.700 0.097 0.000 0.748 107 E HN 0.757 nan 8.360 nan 0.000 0.449 108 A N 1.072 123.987 122.820 0.158 0.000 1.917 108 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 108 A C 1.833 179.523 177.584 0.177 0.000 1.182 108 A CA 2.133 54.282 52.037 0.187 0.000 0.633 108 A CB -0.743 18.325 19.000 0.114 0.000 0.819 108 A HN 0.313 nan 8.150 nan 0.000 0.448 109 D N -0.254 120.222 120.400 0.126 0.000 2.144 109 D HA 0.003 4.642 4.640 -0.000 0.000 0.199 109 D C 2.203 178.609 176.300 0.178 0.000 0.984 109 D CA 1.391 55.472 54.000 0.135 0.000 0.834 109 D CB -0.340 40.524 40.800 0.106 0.000 0.955 109 D HN 0.441 nan 8.370 nan 0.000 0.465 110 A N 0.393 123.291 122.820 0.130 0.000 1.902 110 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 110 A C 1.923 179.656 177.584 0.248 0.000 1.181 110 A CA 1.320 53.442 52.037 0.142 0.000 0.623 110 A CB -0.702 18.252 19.000 -0.076 0.000 0.818 110 A HN 0.317 nan 8.150 nan 0.000 0.443 111 H N -0.174 119.044 119.070 0.246 0.000 2.389 111 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 111 H C 1.951 177.432 175.328 0.255 0.000 1.081 111 H CA 1.573 57.772 56.048 0.252 0.000 1.345 111 H CB -0.356 29.502 29.762 0.159 0.000 1.393 111 H HN 0.660 nan 8.280 nan 0.000 0.520 112 N N 0.407 119.293 118.700 0.311 0.000 2.120 112 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 112 N C 1.950 177.599 175.510 0.231 0.000 1.024 112 N CA 0.748 53.931 53.050 0.222 0.000 0.852 112 N CB 0.045 38.627 38.487 0.157 0.000 1.003 112 N HN 0.194 nan 8.380 nan 0.000 0.424 113 I N 0.184 120.927 120.570 0.289 0.000 2.394 113 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 113 I C 2.142 178.383 176.117 0.206 0.000 1.136 113 I CA 0.821 62.319 61.300 0.330 0.000 1.425 113 I CB -0.188 38.087 38.000 0.459 0.000 1.079 113 I HN 0.453 nan 8.210 nan 0.000 0.425 114 W N 1.863 123.168 121.300 0.008 0.000 2.388 114 W HA -0.187 4.473 4.660 -0.000 0.000 0.294 114 W C 2.454 178.887 176.519 -0.143 0.000 1.212 114 W CA 1.469 58.641 57.345 -0.288 0.000 1.271 114 W CB 0.066 29.395 29.460 -0.218 0.000 1.126 114 W HN 0.124 nan 8.180 nan 0.000 0.535 115 A N -0.300 122.535 122.820 0.025 0.000 1.969 115 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 115 A C 1.712 179.224 177.584 -0.120 0.000 1.169 115 A CA 1.588 53.592 52.037 -0.055 0.000 0.635 115 A CB -1.486 17.562 19.000 0.081 0.000 0.810 115 A HN 0.520 nan 8.150 nan 0.000 0.445 116 Y N 0.540 120.727 120.300 -0.189 0.000 2.242 116 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 116 Y C 1.759 177.454 175.900 -0.342 0.000 1.137 116 Y CA 1.474 59.448 58.100 -0.210 0.000 1.181 116 Y CB -0.314 38.056 38.460 -0.150 0.000 0.989 116 Y HN 0.207 nan 8.280 nan 0.000 0.527 117 L N -0.109 120.719 121.223 -0.657 0.000 2.156 117 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 117 L C 2.382 178.783 176.870 -0.782 0.000 1.095 117 L CA 0.965 55.294 54.840 -0.851 0.000 0.770 117 L CB -0.548 40.962 42.059 -0.915 0.000 0.914 117 L HN 0.185 nan 8.230 nan 0.000 0.439 118 Q N -0.154 119.185 119.800 -0.768 0.000 2.364 118 Q HA -0.139 4.201 4.340 -0.000 0.000 0.207 118 Q C 1.992 177.767 176.000 -0.375 0.000 0.970 118 Q CA 0.926 56.385 55.803 -0.573 0.000 0.888 118 Q CB 0.163 28.606 28.738 -0.490 0.000 0.951 118 Q HN 0.566 nan 8.270 nan 0.000 0.469 119 Q N -0.682 118.901 119.800 -0.362 0.000 2.297 119 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 119 Q C 2.033 177.867 176.000 -0.276 0.000 0.931 119 Q CA 1.104 56.757 55.803 -0.250 0.000 0.885 119 Q CB 0.497 29.138 28.738 -0.162 0.000 0.991 119 Q HN 0.376 nan 8.270 nan 0.000 0.498 120 V N -4.351 115.308 119.914 -0.424 0.000 3.612 120 V HA 0.522 4.642 4.120 -0.000 0.000 0.268 120 V C 1.203 177.120 176.094 -0.295 0.000 1.365 120 V CA 0.583 62.677 62.300 -0.343 0.000 1.044 120 V CB 0.443 31.997 31.823 -0.448 0.000 0.820 120 V HN 0.031 nan 8.190 nan 0.000 0.444 121 A N 0.551 123.100 122.820 -0.452 0.000 2.630 121 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 121 A C 0.316 177.511 177.584 -0.649 0.000 1.267 121 A CA -0.059 51.668 52.037 -0.516 0.000 0.950 121 A CB -0.100 18.577 19.000 -0.537 0.000 1.144 121 A HN 0.350 nan 8.150 nan 0.000 0.527 122 V N 0.969 120.599 119.914 -0.473 0.000 2.432 122 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 122 V C 0.509 176.393 176.094 -0.349 0.000 1.043 122 V CA -0.497 61.571 62.300 -0.386 0.000 0.925 122 V CB 1.109 32.776 31.823 -0.259 0.000 0.985 122 V HN 0.638 nan 8.190 nan 0.000 0.466 123 R N 6.202 126.497 120.500 -0.341 0.000 2.368 123 R HA 0.647 4.987 4.340 -0.000 0.000 0.302 123 R C -2.311 173.952 176.300 -0.062 0.000 1.002 123 R CA -0.965 55.032 56.100 -0.172 0.000 0.929 123 R CB 1.212 31.423 30.300 -0.148 0.000 1.073 123 R HN 0.643 nan 8.270 nan 0.000 0.464 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.101 63.100 0.001 0.000 0.800 124 P CB 0.000 31.703 31.700 0.006 0.000 0.726