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 2wri_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.634 176.600 0.057 0.000 1.382 2 E CA 0.000 56.453 56.400 0.088 0.000 0.976 2 E CB 0.000 29.742 29.700 0.070 0.000 0.812 3 Q N 0.825 120.680 119.800 0.092 0.000 2.341 3 Q HA 0.369 4.709 4.340 -0.000 0.000 0.268 3 Q C -1.745 174.313 176.000 0.097 0.000 1.013 3 Q CA -0.694 55.150 55.803 0.069 0.000 0.798 3 Q CB 1.504 30.229 28.738 -0.021 0.000 1.253 3 Q HN 0.160 nan 8.270 nan 0.000 0.457 4 Y N 1.679 121.809 120.300 -0.283 0.000 2.334 4 Y HA 0.350 4.900 4.550 -0.000 0.000 0.328 4 Y C -0.473 175.600 175.900 0.287 0.000 1.130 4 Y CA -0.836 57.179 58.100 -0.141 0.000 1.163 4 Y CB 0.742 39.081 38.460 -0.202 0.000 1.207 4 Y HN 0.520 nan 8.280 nan 0.000 0.471 5 Y N 0.079 120.589 120.300 0.351 0.000 2.576 5 Y HA 0.827 5.377 4.550 -0.000 0.000 0.346 5 Y C -0.301 175.752 175.900 0.254 0.000 1.018 5 Y CA -0.987 57.316 58.100 0.338 0.000 1.050 5 Y CB 2.552 41.194 38.460 0.302 0.000 1.280 5 Y HN 0.708 nan 8.280 nan 0.000 0.474 6 G N 1.550 110.006 108.800 -0.573 0.000 2.596 6 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 6 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 6 G C -1.981 172.570 174.900 -0.582 0.000 1.513 6 G CA -0.779 43.988 45.100 -0.554 0.000 0.851 6 G HN 0.486 nan 8.290 nan 0.000 0.548 7 T N 0.647 114.961 114.554 -0.400 0.000 2.779 7 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 7 T C 0.421 175.079 174.700 -0.069 0.000 0.987 7 T CA -0.020 61.975 62.100 -0.174 0.000 0.966 7 T CB 1.638 70.442 68.868 -0.106 0.000 0.933 7 T HN 1.000 nan 8.240 nan 0.000 0.442 8 G N 2.360 111.146 108.800 -0.023 0.000 2.448 8 G HA2 0.768 4.728 3.960 -0.000 0.000 0.324 8 G HA3 0.768 4.728 3.960 -0.000 0.000 0.324 8 G C -1.051 173.856 174.900 0.011 0.000 1.203 8 G CA -0.784 44.317 45.100 0.002 0.000 0.954 8 G HN 0.585 nan 8.290 nan 0.000 0.480 9 R N 0.529 121.036 120.500 0.012 0.000 2.584 9 R HA 0.478 4.818 4.340 -0.000 0.000 0.276 9 R C -0.982 175.323 176.300 0.009 0.000 1.046 9 R CA -0.877 55.230 56.100 0.013 0.000 0.906 9 R CB 2.562 32.868 30.300 0.011 0.000 1.215 9 R HN 0.403 nan 8.270 nan 0.000 0.449 10 R N 2.924 123.430 120.500 0.010 0.000 2.629 10 R HA 0.114 4.454 4.340 -0.000 0.000 0.275 10 R C -1.376 174.925 176.300 0.002 0.000 1.719 10 R CA -0.447 55.655 56.100 0.002 0.000 1.472 10 R CB 0.976 31.275 30.300 -0.001 0.000 1.237 10 R HN 0.755 nan 8.270 nan 0.000 0.589 11 K N 3.098 123.499 120.400 0.002 0.000 6.236 11 K HA -0.211 4.109 4.320 -0.000 0.000 0.607 11 K C -0.188 176.416 176.600 0.007 0.000 1.570 11 K CA 1.263 57.552 56.287 0.002 0.000 1.551 11 K CB -0.089 32.410 32.500 -0.002 0.000 1.812 11 K HN 0.734 nan 8.250 nan 0.000 0.338 12 E N -2.271 117.935 120.200 0.009 0.000 3.912 12 E HA -0.275 4.075 4.350 -0.000 0.000 0.335 12 E C -0.146 176.465 176.600 0.019 0.000 0.654 12 E CA 2.038 58.445 56.400 0.013 0.000 1.177 12 E CB -1.639 28.068 29.700 0.011 0.000 1.650 12 E HN 0.838 nan 8.360 nan 0.000 0.430 13 A N 1.081 123.913 122.820 0.020 0.000 2.276 13 A HA 0.596 4.916 4.320 -0.000 0.000 0.316 13 A C 0.035 177.636 177.584 0.027 0.000 1.229 13 A CA -0.339 51.716 52.037 0.029 0.000 0.851 13 A CB 1.329 20.351 19.000 0.035 0.000 1.165 13 A HN -0.007 nan 8.150 nan 0.000 0.513 14 V N 1.602 121.532 119.914 0.028 0.000 2.540 14 V HA 0.764 4.884 4.120 -0.000 0.000 0.302 14 V C 0.249 176.354 176.094 0.019 0.000 1.035 14 V CA -0.257 62.057 62.300 0.023 0.000 0.873 14 V CB 1.414 33.250 31.823 0.022 0.000 0.992 14 V HN 1.243 nan 8.190 nan 0.000 0.428 15 A N 5.234 128.064 122.820 0.016 0.000 2.371 15 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 15 A C -0.509 177.068 177.584 -0.013 0.000 1.068 15 A CA -0.855 51.180 52.037 -0.003 0.000 0.744 15 A CB 1.522 20.536 19.000 0.024 0.000 1.239 15 A HN 0.738 nan 8.150 nan 0.000 0.435 16 R N 1.585 122.036 120.500 -0.082 0.000 2.265 16 R HA 0.536 4.876 4.340 -0.000 0.000 0.328 16 R C -1.379 174.766 176.300 -0.259 0.000 0.969 16 R CA -0.478 55.564 56.100 -0.096 0.000 0.832 16 R CB 1.705 31.833 30.300 -0.287 0.000 1.139 16 R HN 0.428 nan 8.270 nan 0.000 0.457 17 V N 5.004 124.920 119.914 0.003 0.000 2.448 17 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 17 V C -0.396 175.904 176.094 0.343 0.000 1.025 17 V CA -0.561 61.746 62.300 0.012 0.000 0.859 17 V CB 1.528 33.402 31.823 0.084 0.000 0.988 17 V HN 0.633 nan 8.190 nan 0.000 0.431 18 F N 5.166 125.217 119.950 0.167 0.000 2.382 18 F HA 0.517 5.044 4.527 -0.000 0.000 0.361 18 F C -0.039 175.857 175.800 0.160 0.000 1.109 18 F CA -0.845 57.272 58.000 0.194 0.000 1.031 18 F CB 1.440 40.552 39.000 0.188 0.000 1.234 18 F HN 0.218 nan 8.300 nan 0.000 0.445 19 L N 5.520 126.949 121.223 0.343 0.000 2.260 19 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 19 L C -0.088 176.817 176.870 0.058 0.000 1.057 19 L CA -0.371 54.576 54.840 0.178 0.000 0.811 19 L CB 0.884 42.978 42.059 0.057 0.000 1.184 19 L HN 0.602 nan 8.230 nan 0.000 0.429 20 R N 3.696 124.219 120.500 0.038 0.000 2.740 20 R HA 0.508 4.848 4.340 -0.000 0.000 0.282 20 R C -2.615 173.527 176.300 -0.263 0.000 0.969 20 R CA -2.030 54.006 56.100 -0.107 0.000 0.918 20 R CB 2.118 32.402 30.300 -0.027 0.000 1.175 20 R HN 0.250 nan 8.270 nan 0.000 0.464 21 P HA 0.248 nan 4.420 nan 0.000 0.275 21 P C -0.352 176.794 177.300 -0.256 0.000 1.228 21 P CA 0.037 62.803 63.100 -0.556 0.000 0.786 21 P CB 1.147 32.552 31.700 -0.492 0.000 0.927 22 G N 1.732 110.415 108.800 -0.196 0.000 2.356 22 G HA2 0.061 4.021 3.960 -0.000 0.000 0.281 22 G HA3 0.061 4.021 3.960 -0.000 0.000 0.281 22 G C 0.295 175.163 174.900 -0.054 0.000 1.246 22 G CA -0.260 44.785 45.100 -0.091 0.000 0.889 22 G HN 0.443 nan 8.290 nan 0.000 0.486 23 N N -0.871 117.807 118.700 -0.038 0.000 2.106 23 N HA 0.339 5.079 4.740 -0.000 0.000 0.188 23 N C 1.516 176.995 175.510 -0.051 0.000 1.029 23 N CA 2.403 55.428 53.050 -0.041 0.000 0.848 23 N CB 0.077 38.546 38.487 -0.030 0.000 1.007 23 N HN 1.919 nan 8.380 nan 0.000 0.423 24 G N -1.036 107.749 108.800 -0.024 0.000 3.288 24 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 24 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 24 G C -0.484 174.408 174.900 -0.014 0.000 0.944 24 G CA -0.142 44.948 45.100 -0.016 0.000 0.854 24 G HN 0.667 nan 8.290 nan 0.000 0.632 25 K N 0.189 120.588 120.400 -0.002 0.000 2.180 25 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 25 K C -0.642 175.968 176.600 0.018 0.000 1.014 25 K CA -0.571 55.721 56.287 0.008 0.000 0.913 25 K CB 2.078 34.590 32.500 0.021 0.000 1.008 25 K HN 0.100 nan 8.250 nan 0.000 0.490 26 V N 1.337 121.267 119.914 0.027 0.000 2.733 26 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 26 V C -1.018 175.138 176.094 0.103 0.000 1.084 26 V CA -0.841 61.486 62.300 0.045 0.000 0.905 26 V CB 2.390 34.184 31.823 -0.049 0.000 1.010 26 V HN 0.976 nan 8.190 nan 0.000 0.424 27 T N 3.983 118.612 114.554 0.125 0.000 2.758 27 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 27 T C -0.427 174.289 174.700 0.026 0.000 0.981 27 T CA -0.418 61.755 62.100 0.121 0.000 0.965 27 T CB 1.487 70.490 68.868 0.226 0.000 0.927 27 T HN 0.351 nan 8.240 nan 0.000 0.448 28 V N 3.965 123.826 119.914 -0.088 0.000 2.459 28 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 28 V C 0.569 176.397 176.094 -0.444 0.000 1.029 28 V CA -1.012 61.112 62.300 -0.293 0.000 0.874 28 V CB 1.136 32.721 31.823 -0.396 0.000 0.985 28 V HN 0.992 nan 8.190 nan 0.000 0.438 29 N N 3.531 121.972 118.700 -0.432 0.000 2.707 29 N HA -0.191 4.549 4.740 -0.000 0.000 0.253 29 N C 0.933 176.327 175.510 -0.194 0.000 0.998 29 N CA 1.346 54.182 53.050 -0.358 0.000 0.751 29 N CB -0.803 37.359 38.487 -0.542 0.000 0.920 29 N HN 1.544 nan 8.380 nan 0.000 0.539 30 G N -0.631 108.145 108.800 -0.040 0.000 2.371 30 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.299 30 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.299 30 G C -0.173 174.718 174.900 -0.015 0.000 1.014 30 G CA 0.970 46.108 45.100 0.063 0.000 1.097 30 G HN 0.755 nan 8.290 nan 0.000 0.512 31 Q N -1.076 118.693 119.800 -0.052 0.000 2.630 31 Q HA 0.370 4.710 4.340 -0.000 0.000 0.295 31 Q C -1.364 174.627 176.000 -0.014 0.000 0.944 31 Q CA -0.976 54.801 55.803 -0.044 0.000 0.766 31 Q CB 1.419 30.106 28.738 -0.086 0.000 1.471 31 Q HN 0.244 nan 8.270 nan 0.000 0.416 32 D N 1.073 121.486 120.400 0.021 0.000 2.351 32 D HA 0.008 4.648 4.640 -0.000 0.000 0.251 32 D C 0.502 176.849 176.300 0.077 0.000 1.137 32 D CA 0.077 54.116 54.000 0.064 0.000 0.879 32 D CB 0.688 41.526 40.800 0.063 0.000 1.181 32 D HN 0.509 nan 8.370 nan 0.000 0.448 33 F N 5.073 125.010 119.950 -0.021 0.000 2.008 33 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 33 F C 1.366 177.197 175.800 0.052 0.000 1.156 33 F CA 1.656 59.646 58.000 -0.017 0.000 1.191 33 F CB -0.577 38.458 39.000 0.059 0.000 0.955 33 F HN 0.408 nan 8.300 nan 0.000 0.497 34 N N 0.648 119.485 118.700 0.229 0.000 2.648 34 N HA -0.050 4.690 4.740 -0.000 0.000 0.210 34 N C 0.920 176.454 175.510 0.039 0.000 1.464 34 N CA 0.762 53.883 53.050 0.118 0.000 0.890 34 N CB -0.222 38.389 38.487 0.206 0.000 1.179 34 N HN 0.604 nan 8.380 nan 0.000 0.476 35 E N -1.658 118.536 120.200 -0.010 0.000 2.641 35 E HA -0.039 4.311 4.350 -0.000 0.000 0.201 35 E C 0.356 176.939 176.600 -0.028 0.000 0.921 35 E CA -0.036 56.362 56.400 -0.003 0.000 1.551 35 E CB -0.068 29.646 29.700 0.024 0.000 1.640 35 E HN 0.380 nan 8.360 nan 0.000 0.906 36 Y N -0.265 119.887 120.300 -0.247 0.000 2.490 36 Y HA 0.265 4.815 4.550 -0.000 0.000 0.285 36 Y C 0.459 176.194 175.900 -0.275 0.000 1.117 36 Y CA 0.831 58.726 58.100 -0.342 0.000 1.262 36 Y CB 0.452 38.563 38.460 -0.581 0.000 1.043 36 Y HN -0.062 nan 8.280 nan 0.000 0.553 37 F N 1.381 121.152 119.950 -0.298 0.000 2.879 37 F HA 0.252 4.779 4.527 -0.000 0.000 0.354 37 F C 0.280 175.926 175.800 -0.256 0.000 1.291 37 F CA -0.705 57.068 58.000 -0.379 0.000 1.238 37 F CB 0.116 38.776 39.000 -0.568 0.000 1.005 37 F HN -0.113 nan 8.300 nan 0.000 0.508 38 Q N 0.749 120.536 119.800 -0.023 0.000 2.293 38 Q HA 0.394 4.734 4.340 -0.000 0.000 0.263 38 Q C 1.107 177.092 176.000 -0.025 0.000 1.002 38 Q CA 0.973 56.765 55.803 -0.019 0.000 0.910 38 Q CB 1.146 29.871 28.738 -0.021 0.000 1.185 38 Q HN 0.708 nan 8.270 nan 0.000 0.401 39 G N 3.564 112.355 108.800 -0.016 0.000 2.241 39 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 39 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 39 G C 0.097 174.976 174.900 -0.034 0.000 0.998 39 G CA 0.009 45.096 45.100 -0.022 0.000 0.621 39 G HN 0.592 nan 8.290 nan 0.000 0.519 40 L N 2.482 123.674 121.223 -0.051 0.000 2.462 40 L HA 0.240 4.580 4.340 -0.000 0.000 0.283 40 L C 1.666 178.494 176.870 -0.070 0.000 1.166 40 L CA -0.523 54.267 54.840 -0.083 0.000 0.964 40 L CB 1.055 43.023 42.059 -0.151 0.000 1.294 40 L HN 0.027 nan 8.230 nan 0.000 0.449 41 V N 3.158 123.044 119.914 -0.048 0.000 3.392 41 V HA -0.160 3.960 4.120 -0.000 0.000 0.273 41 V C 1.692 177.766 176.094 -0.033 0.000 1.228 41 V CA 1.234 63.517 62.300 -0.028 0.000 1.224 41 V CB -1.306 30.504 31.823 -0.021 0.000 0.986 41 V HN 0.796 nan 8.190 nan 0.000 0.494 42 R N -0.308 120.156 120.500 -0.060 0.000 2.756 42 R HA 0.281 4.621 4.340 -0.000 0.000 0.170 42 R C 2.301 178.568 176.300 -0.055 0.000 0.800 42 R CA 0.830 56.892 56.100 -0.062 0.000 1.052 42 R CB -0.336 29.905 30.300 -0.098 0.000 1.437 42 R HN 0.267 nan 8.270 nan 0.000 0.607 43 A N 1.435 124.163 122.820 -0.152 0.000 1.888 43 A HA -0.358 3.962 4.320 -0.000 0.000 0.249 43 A C 2.027 179.740 177.584 0.214 0.000 2.120 43 A CA 3.249 55.190 52.037 -0.160 0.000 0.772 43 A CB -1.857 16.984 19.000 -0.264 0.000 0.844 43 A HN 0.492 nan 8.150 nan 0.000 0.525 44 V N -2.432 117.637 119.914 0.257 0.000 2.736 44 V HA -0.165 3.954 4.120 -0.000 0.000 0.262 44 V C 2.371 178.566 176.094 0.169 0.000 1.114 44 V CA 2.398 64.860 62.300 0.270 0.000 1.133 44 V CB -2.022 29.901 31.823 0.167 0.000 0.703 44 V HN 1.000 nan 8.190 nan 0.000 0.495 45 A N 0.844 123.737 122.820 0.123 0.000 1.902 45 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 45 A C 2.551 180.210 177.584 0.125 0.000 1.181 45 A CA 2.142 54.233 52.037 0.091 0.000 0.623 45 A CB -1.097 17.924 19.000 0.036 0.000 0.818 45 A HN 1.099 nan 8.150 nan 0.000 0.443 46 A N -0.825 122.086 122.820 0.153 0.000 2.084 46 A HA -0.035 4.285 4.320 -0.000 0.000 0.221 46 A C 1.599 179.251 177.584 0.113 0.000 1.161 46 A CA 1.669 53.803 52.037 0.162 0.000 0.653 46 A CB -0.417 18.735 19.000 0.253 0.000 0.802 46 A HN 0.420 nan 8.150 nan 0.000 0.457 47 L N -0.993 120.267 121.223 0.062 0.000 2.607 47 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 47 L C 1.744 178.622 176.870 0.014 0.000 1.123 47 L CA 0.778 55.605 54.840 -0.022 0.000 0.890 47 L CB -0.330 41.660 42.059 -0.114 0.000 1.103 47 L HN 0.284 nan 8.230 nan 0.000 0.468 48 E N 1.066 121.333 120.200 0.112 0.000 2.160 48 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 48 E C -0.565 176.034 176.600 -0.002 0.000 0.991 48 E CA 1.319 57.812 56.400 0.155 0.000 0.810 48 E CB -0.774 29.120 29.700 0.324 0.000 0.742 48 E HN 0.311 nan 8.360 nan 0.000 0.466 49 P HA -0.161 nan 4.420 nan 0.000 0.217 49 P C 1.377 178.448 177.300 -0.381 0.000 1.150 49 P CA 1.171 63.870 63.100 -0.668 0.000 0.832 49 P CB -0.021 31.418 31.700 -0.434 0.000 0.787 50 L N -0.267 120.831 121.223 -0.209 0.000 1.994 50 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 50 L C 2.960 179.759 176.870 -0.118 0.000 1.071 50 L CA 1.629 56.374 54.840 -0.158 0.000 0.745 50 L CB -1.025 40.954 42.059 -0.134 0.000 0.892 50 L HN -0.145 nan 8.230 nan 0.000 0.431 51 R N 0.185 120.630 120.500 -0.091 0.000 2.261 51 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 51 R C 1.710 177.960 176.300 -0.082 0.000 1.141 51 R CA 1.023 57.089 56.100 -0.057 0.000 1.001 51 R CB -0.362 29.924 30.300 -0.024 0.000 0.866 51 R HN 0.365 nan 8.270 nan 0.000 0.468 52 A N 0.296 123.020 122.820 -0.160 0.000 2.370 52 A HA 0.133 4.453 4.320 -0.000 0.000 0.238 52 A C 1.179 178.624 177.584 -0.232 0.000 1.289 52 A CA 0.167 52.084 52.037 -0.199 0.000 0.885 52 A CB 0.306 19.108 19.000 -0.329 0.000 0.961 52 A HN 0.190 nan 8.150 nan 0.000 0.499 53 V N -5.832 113.971 119.914 -0.185 0.000 3.686 53 V HA 0.176 4.296 4.120 -0.000 0.000 0.299 53 V C 0.324 176.381 176.094 -0.061 0.000 1.607 53 V CA 0.301 62.463 62.300 -0.230 0.000 1.172 53 V CB -0.659 30.974 31.823 -0.316 0.000 0.972 53 V HN 0.311 nan 8.190 nan 0.000 0.442 54 D N 1.562 121.962 120.400 -0.000 0.000 2.738 54 D HA -0.318 4.322 4.640 -0.000 0.000 0.165 54 D C 1.288 177.677 176.300 0.148 0.000 1.678 54 D CA 2.205 56.239 54.000 0.057 0.000 1.656 54 D CB -1.115 39.724 40.800 0.064 0.000 1.299 54 D HN 1.029 nan 8.370 nan 0.000 0.419 55 A N 0.796 123.720 122.820 0.173 0.000 2.711 55 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 55 A C 1.673 179.425 177.584 0.281 0.000 1.607 55 A CA 0.262 52.519 52.037 0.365 0.000 1.370 55 A CB -0.682 18.500 19.000 0.303 0.000 0.934 55 A HN 0.414 nan 8.150 nan 0.000 0.628 56 L N -0.693 120.616 121.223 0.142 0.000 2.269 56 L HA 0.251 4.591 4.340 -0.000 0.000 0.200 56 L C 1.842 178.699 176.870 -0.021 0.000 1.069 56 L CA 0.859 55.709 54.840 0.017 0.000 0.804 56 L CB 0.072 42.110 42.059 -0.036 0.000 0.987 56 L HN 0.470 nan 8.230 nan 0.000 0.468 57 G N -1.179 107.501 108.800 -0.200 0.000 3.455 57 G HA2 0.055 4.015 3.960 -0.000 0.000 0.250 57 G HA3 0.055 4.015 3.960 -0.000 0.000 0.250 57 G C 0.242 174.860 174.900 -0.470 0.000 1.071 57 G CA -0.166 44.764 45.100 -0.284 0.000 1.812 57 G HN 0.499 nan 8.290 nan 0.000 0.643 58 H N -0.642 118.528 119.070 0.166 0.000 3.535 58 H HA 0.210 4.766 4.556 -0.000 0.000 0.260 58 H C -0.545 174.717 175.328 -0.111 0.000 1.173 58 H CA -0.199 55.891 56.048 0.070 0.000 1.168 58 H CB 0.878 30.711 29.762 0.119 0.000 1.568 58 H HN 0.312 nan 8.280 nan 0.000 0.602 59 F N 0.744 120.669 119.950 -0.043 0.000 2.577 59 F HA 0.309 4.836 4.527 -0.000 0.000 0.318 59 F C 0.797 176.547 175.800 -0.083 0.000 1.065 59 F CA -1.125 56.806 58.000 -0.114 0.000 0.929 59 F CB 1.604 40.491 39.000 -0.189 0.000 1.237 59 F HN -0.236 nan 8.300 nan 0.000 0.468 60 D N 1.195 121.647 120.400 0.088 0.000 2.363 60 D HA 0.231 4.871 4.640 -0.000 0.000 0.214 60 D C 0.496 176.854 176.300 0.097 0.000 1.093 60 D CA 0.239 54.276 54.000 0.061 0.000 0.837 60 D CB 0.111 40.925 40.800 0.023 0.000 0.948 60 D HN 0.650 nan 8.370 nan 0.000 0.507 61 A N 1.424 124.321 122.820 0.129 0.000 1.998 61 A HA -0.239 4.081 4.320 -0.000 0.000 0.332 61 A C -0.335 177.360 177.584 0.185 0.000 0.793 61 A CA 0.617 52.740 52.037 0.143 0.000 1.480 61 A CB -1.029 18.010 19.000 0.066 0.000 0.628 61 A HN 0.356 nan 8.150 nan 0.000 0.225 62 Y N 3.582 123.941 120.300 0.099 0.000 2.328 62 Y HA 0.700 5.250 4.550 -0.000 0.000 0.337 62 Y C -0.278 175.618 175.900 -0.006 0.000 0.966 62 Y CA -1.429 56.711 58.100 0.066 0.000 1.136 62 Y CB 0.912 39.449 38.460 0.127 0.000 1.170 62 Y HN 0.598 nan 8.280 nan 0.000 0.470 63 I N 4.948 125.237 120.570 -0.469 0.000 2.646 63 I HA 0.472 4.642 4.170 -0.000 0.000 0.299 63 I C -0.632 175.090 176.117 -0.659 0.000 1.036 63 I CA -0.885 60.102 61.300 -0.521 0.000 1.074 63 I CB 2.531 40.410 38.000 -0.202 0.000 1.258 63 I HN 0.531 nan 8.210 nan 0.000 0.430 64 T N 4.213 118.432 114.554 -0.559 0.000 2.930 64 T HA 0.353 4.703 4.350 -0.000 0.000 0.313 64 T C -0.982 173.577 174.700 -0.235 0.000 1.019 64 T CA -0.324 61.528 62.100 -0.414 0.000 1.004 64 T CB 1.426 70.044 68.868 -0.417 0.000 0.987 64 T HN 0.310 nan 8.240 nan 0.000 0.456 65 V N 4.394 124.207 119.914 -0.167 0.000 2.513 65 V HA 0.804 4.923 4.120 -0.000 0.000 0.299 65 V C -0.594 175.483 176.094 -0.028 0.000 1.035 65 V CA -0.807 61.459 62.300 -0.057 0.000 0.889 65 V CB 1.740 33.581 31.823 0.029 0.000 0.988 65 V HN 0.794 nan 8.190 nan 0.000 0.440 66 R N 3.895 124.397 120.500 0.003 0.000 2.686 66 R HA 0.686 5.026 4.340 -0.000 0.000 0.283 66 R C -0.092 176.229 176.300 0.035 0.000 0.978 66 R CA 0.372 56.482 56.100 0.016 0.000 0.897 66 R CB 1.876 32.177 30.300 0.001 0.000 1.192 66 R HN 1.550 nan 8.270 nan 0.000 0.457 67 G N 1.036 109.861 108.800 0.043 0.000 2.825 67 G HA2 0.206 4.166 3.960 -0.000 0.000 0.684 67 G HA3 0.206 4.166 3.960 -0.000 0.000 0.684 67 G C 0.318 175.245 174.900 0.045 0.000 1.528 67 G CA -0.309 44.815 45.100 0.040 0.000 0.963 67 G HN 1.400 nan 8.290 nan 0.000 0.577 68 G N -0.500 108.320 108.800 0.035 0.000 2.484 68 G HA2 0.531 4.491 3.960 -0.000 0.000 0.225 68 G HA3 0.531 4.491 3.960 -0.000 0.000 0.225 68 G C 0.981 175.898 174.900 0.029 0.000 1.250 68 G CA 0.891 46.008 45.100 0.029 0.000 0.926 68 G HN 2.759 nan 8.290 nan 0.000 0.581 69 G N -1.345 107.468 108.800 0.023 0.000 2.644 69 G HA2 0.632 4.592 3.960 -0.000 0.000 0.307 69 G HA3 0.632 4.592 3.960 -0.000 0.000 0.307 69 G C 0.571 175.483 174.900 0.020 0.000 1.250 69 G CA 0.645 45.752 45.100 0.012 0.000 0.996 69 G HN 0.859 nan 8.290 nan 0.000 0.489 70 K N -0.042 120.357 120.400 -0.002 0.000 2.063 70 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 70 K C 2.623 179.172 176.600 -0.085 0.000 1.048 70 K CA 2.147 58.429 56.287 -0.008 0.000 0.928 70 K CB -0.269 32.188 32.500 -0.072 0.000 0.713 70 K HN 0.385 nan 8.250 nan 0.000 0.442 71 S N -0.835 114.804 115.700 -0.102 0.000 2.368 71 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 71 S C 2.040 176.593 174.600 -0.078 0.000 1.029 71 S CA 1.398 59.522 58.200 -0.127 0.000 0.988 71 S CB -0.724 62.417 63.200 -0.097 0.000 0.838 71 S HN 0.510 nan 8.310 nan 0.000 0.462 72 G N 0.874 109.653 108.800 -0.034 0.000 2.446 72 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 72 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 72 G C 1.420 176.326 174.900 0.010 0.000 1.168 72 G CA 0.989 46.082 45.100 -0.011 0.000 0.771 72 G HN 0.630 nan 8.290 nan 0.000 0.551 73 Q N 0.049 119.875 119.800 0.043 0.000 1.998 73 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 73 Q C 2.595 178.651 176.000 0.094 0.000 1.002 73 Q CA 1.585 57.455 55.803 0.112 0.000 0.858 73 Q CB -0.420 28.461 28.738 0.238 0.000 0.932 73 Q HN 0.521 nan 8.270 nan 0.000 0.416 74 I N 1.124 121.683 120.570 -0.019 0.000 2.576 74 I HA -0.295 3.875 4.170 -0.000 0.000 0.263 74 I C 1.154 177.268 176.117 -0.006 0.000 1.183 74 I CA 0.913 62.147 61.300 -0.110 0.000 1.432 74 I CB -0.322 37.428 38.000 -0.416 0.000 1.100 74 I HN 0.218 nan 8.210 nan 0.000 0.452 75 D N 0.174 120.572 120.400 -0.003 0.000 2.380 75 D HA 0.131 4.771 4.640 -0.000 0.000 0.212 75 D C 2.198 178.516 176.300 0.031 0.000 1.021 75 D CA 0.832 54.835 54.000 0.005 0.000 0.884 75 D CB 0.208 40.996 40.800 -0.021 0.000 1.001 75 D HN 0.241 nan 8.370 nan 0.000 0.506 76 A N 0.595 123.441 122.820 0.044 0.000 2.015 76 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 76 A C 2.187 179.809 177.584 0.063 0.000 1.163 76 A CA 0.698 52.763 52.037 0.047 0.000 0.646 76 A CB -0.437 18.593 19.000 0.050 0.000 0.806 76 A HN 0.168 nan 8.150 nan 0.000 0.448 77 I N -0.876 119.751 120.570 0.096 0.000 2.277 77 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 77 I C 2.440 178.621 176.117 0.106 0.000 1.094 77 I CA 1.313 62.681 61.300 0.114 0.000 1.393 77 I CB -0.321 37.798 38.000 0.197 0.000 1.078 77 I HN 0.318 nan 8.210 nan 0.000 0.417 78 K N 0.975 121.444 120.400 0.114 0.000 2.207 78 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 78 K C 2.107 178.802 176.600 0.160 0.000 1.046 78 K CA 1.559 57.931 56.287 0.142 0.000 0.929 78 K CB -0.027 32.533 32.500 0.100 0.000 0.720 78 K HN 0.233 nan 8.250 nan 0.000 0.463 79 L N 0.189 121.473 121.223 0.102 0.000 2.051 79 L HA -0.018 4.322 4.340 -0.000 0.000 0.202 79 L C 2.297 179.207 176.870 0.067 0.000 1.097 79 L CA 2.122 57.015 54.840 0.088 0.000 0.762 79 L CB -1.799 40.288 42.059 0.047 0.000 0.913 79 L HN 0.376 nan 8.230 nan 0.000 0.447 80 G N 1.544 110.368 108.800 0.040 0.000 2.728 80 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.224 80 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.224 80 G C 1.554 176.477 174.900 0.038 0.000 1.139 80 G CA 1.603 46.715 45.100 0.019 0.000 0.761 80 G HN 0.429 nan 8.290 nan 0.000 0.621 81 I N 1.700 122.299 120.570 0.047 0.000 2.090 81 I HA -0.162 4.008 4.170 -0.000 0.000 0.236 81 I C 3.341 179.470 176.117 0.020 0.000 1.064 81 I CA 1.540 62.852 61.300 0.020 0.000 1.324 81 I CB -1.653 36.345 38.000 -0.003 0.000 1.044 81 I HN 0.295 nan 8.210 nan 0.000 0.399 82 A N 0.503 123.349 122.820 0.044 0.000 2.019 82 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 82 A C 2.471 180.093 177.584 0.063 0.000 1.164 82 A CA 1.758 53.822 52.037 0.046 0.000 0.644 82 A CB -0.730 18.349 19.000 0.132 0.000 0.805 82 A HN 0.416 nan 8.150 nan 0.000 0.449 83 R N -0.842 119.689 120.500 0.052 0.000 2.236 83 R HA 0.138 4.478 4.340 -0.000 0.000 0.208 83 R C 1.865 178.182 176.300 0.028 0.000 1.036 83 R CA 1.151 57.266 56.100 0.025 0.000 1.001 83 R CB -0.227 30.064 30.300 -0.016 0.000 0.896 83 R HN 0.444 nan 8.270 nan 0.000 0.464 84 A N 0.683 123.542 122.820 0.065 0.000 1.884 84 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 84 A C 1.583 179.287 177.584 0.200 0.000 1.265 84 A CA 0.416 52.540 52.037 0.145 0.000 0.626 84 A CB -0.391 18.725 19.000 0.194 0.000 0.943 84 A HN 0.307 nan 8.150 nan 0.000 0.466 85 L N -0.504 120.815 121.223 0.161 0.000 2.740 85 L HA 0.072 4.412 4.340 -0.000 0.000 0.242 85 L C 1.489 178.444 176.870 0.143 0.000 1.175 85 L CA 1.001 55.949 54.840 0.179 0.000 0.859 85 L CB -1.290 40.803 42.059 0.057 0.000 0.992 85 L HN 0.131 nan 8.230 nan 0.000 0.454 86 V N -1.233 118.753 119.914 0.121 0.000 3.263 86 V HA -0.005 4.115 4.120 -0.000 0.000 0.248 86 V C 2.355 178.476 176.094 0.045 0.000 1.145 86 V CA 1.072 63.430 62.300 0.097 0.000 1.107 86 V CB 0.691 32.563 31.823 0.081 0.000 0.797 86 V HN 0.656 nan 8.190 nan 0.000 0.467 87 Q N -0.244 119.594 119.800 0.063 0.000 2.020 87 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 87 Q C 0.542 176.486 176.000 -0.093 0.000 0.974 87 Q CA 1.655 57.467 55.803 0.014 0.000 0.829 87 Q CB -0.080 28.716 28.738 0.097 0.000 0.894 87 Q HN 0.708 nan 8.270 nan 0.000 0.433 88 Y N 1.554 121.677 120.300 -0.294 0.000 2.930 88 Y HA 0.281 4.831 4.550 -0.000 0.000 0.386 88 Y C -0.607 175.084 175.900 -0.349 0.000 1.185 88 Y CA -0.063 57.734 58.100 -0.505 0.000 1.922 88 Y CB 0.009 37.623 38.460 -1.410 0.000 2.006 88 Y HN 0.119 nan 8.280 nan 0.000 0.431 89 N N 0.473 119.069 118.700 -0.174 0.000 7.772 89 N HA -0.085 4.655 4.740 -0.000 0.000 0.092 89 N C -2.647 172.816 175.510 -0.078 0.000 0.898 89 N CA -0.221 52.709 53.050 -0.201 0.000 1.270 89 N CB 0.598 38.758 38.487 -0.545 0.000 1.240 89 N HN 0.064 nan 8.380 nan 0.000 1.382 90 P HA -0.041 nan 4.420 nan 0.000 0.217 90 P C 0.720 178.076 177.300 0.094 0.000 1.154 90 P CA 0.999 64.115 63.100 0.026 0.000 0.841 90 P CB 0.369 32.069 31.700 0.001 0.000 0.788 91 D N -0.839 119.629 120.400 0.114 0.000 2.322 91 D HA -0.177 4.463 4.640 -0.000 0.000 0.210 91 D C 0.271 176.721 176.300 0.249 0.000 0.983 91 D CA 0.969 55.065 54.000 0.160 0.000 0.902 91 D CB -0.353 40.545 40.800 0.164 0.000 0.905 91 D HN 0.236 nan 8.370 nan 0.000 0.483 92 Y N 0.477 120.785 120.300 0.013 0.000 2.758 92 Y HA 0.091 4.641 4.550 -0.000 0.000 0.351 92 Y C 1.577 177.476 175.900 -0.001 0.000 1.214 92 Y CA 0.182 58.284 58.100 0.003 0.000 1.983 92 Y CB -0.256 38.210 38.460 0.011 0.000 2.062 92 Y HN -0.175 nan 8.280 nan 0.000 0.416 93 R N 0.021 120.575 120.500 0.089 0.000 2.635 93 R HA 0.362 4.702 4.340 -0.000 0.000 0.241 93 R C 1.547 177.860 176.300 0.023 0.000 0.941 93 R CA 0.660 56.795 56.100 0.058 0.000 1.014 93 R CB 0.157 30.494 30.300 0.061 0.000 1.517 93 R HN 0.213 nan 8.270 nan 0.000 0.594 94 A N 1.344 124.164 122.820 0.000 0.000 2.236 94 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 94 A C 0.618 178.175 177.584 -0.045 0.000 1.287 94 A CA 1.220 53.246 52.037 -0.018 0.000 0.909 94 A CB -0.305 18.680 19.000 -0.025 0.000 0.839 94 A HN 0.359 nan 8.150 nan 0.000 0.486 95 K N -3.973 116.400 120.400 -0.045 0.000 2.353 95 K HA 0.169 4.489 4.320 -0.000 0.000 0.168 95 K C 0.530 177.127 176.600 -0.005 0.000 1.921 95 K CA 0.117 56.371 56.287 -0.055 0.000 1.081 95 K CB -0.738 31.664 32.500 -0.162 0.000 1.821 95 K HN 0.021 nan 8.250 nan 0.000 0.527 96 L N 1.173 122.403 121.223 0.012 0.000 2.179 96 L HA 0.273 4.613 4.340 -0.000 0.000 0.208 96 L C 2.116 179.079 176.870 0.154 0.000 1.096 96 L CA 1.656 56.548 54.840 0.086 0.000 0.779 96 L CB -0.060 42.041 42.059 0.069 0.000 0.922 96 L HN 0.281 nan 8.230 nan 0.000 0.443 97 K N -0.391 120.066 120.400 0.096 0.000 2.141 97 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 97 K C -0.632 176.014 176.600 0.076 0.000 1.045 97 K CA 0.510 56.844 56.287 0.080 0.000 0.971 97 K CB -1.198 31.333 32.500 0.050 0.000 0.795 97 K HN 0.017 nan 8.250 nan 0.000 0.459 98 P HA -0.185 nan 4.420 nan 0.000 0.218 98 P C -0.229 177.115 177.300 0.073 0.000 1.154 98 P CA 1.119 64.253 63.100 0.057 0.000 0.872 98 P CB 0.124 31.853 31.700 0.049 0.000 0.790 99 L N -2.262 119.046 121.223 0.141 0.000 2.334 99 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 99 L C 1.619 178.539 176.870 0.084 0.000 1.020 99 L CA -0.104 54.812 54.840 0.125 0.000 0.812 99 L CB 0.447 42.711 42.059 0.342 0.000 1.264 99 L HN -0.044 nan 8.230 nan 0.000 0.439 100 G N 0.496 109.238 108.800 -0.096 0.000 3.295 100 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.231 100 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.231 100 G C 0.941 175.783 174.900 -0.095 0.000 1.277 100 G CA -0.142 44.906 45.100 -0.086 0.000 1.013 100 G HN 0.513 nan 8.290 nan 0.000 0.509 101 F N -0.219 119.730 119.950 -0.002 0.000 2.449 101 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 101 F C 2.228 178.031 175.800 0.003 0.000 1.092 101 F CA 0.681 58.681 58.000 0.001 0.000 1.446 101 F CB 0.018 39.019 39.000 0.001 0.000 1.084 101 F HN 0.223 nan 8.300 nan 0.000 0.567 102 L N -1.183 120.133 121.223 0.155 0.000 2.200 102 L HA 0.030 4.369 4.340 -0.000 0.000 0.200 102 L C 0.974 177.871 176.870 0.045 0.000 1.072 102 L CA 0.290 55.185 54.840 0.093 0.000 0.787 102 L CB -0.523 41.583 42.059 0.079 0.000 0.957 102 L HN -0.169 nan 8.230 nan 0.000 0.459 103 T N 0.824 115.392 114.554 0.024 0.000 2.891 103 T HA -0.144 4.206 4.350 -0.000 0.000 0.296 103 T C 1.122 175.820 174.700 -0.003 0.000 1.025 103 T CA 0.293 62.394 62.100 0.002 0.000 1.149 103 T CB 0.880 69.738 68.868 -0.016 0.000 1.007 103 T HN 0.229 nan 8.240 nan 0.000 0.528 104 R N 2.473 122.972 120.500 -0.002 0.000 2.127 104 R HA -0.163 4.177 4.340 -0.000 0.000 0.228 104 R C 0.399 176.692 176.300 -0.012 0.000 1.125 104 R CA 2.189 58.287 56.100 -0.003 0.000 0.904 104 R CB -0.138 30.161 30.300 -0.002 0.000 0.831 104 R HN 0.871 nan 8.270 nan 0.000 0.431 105 D N -3.256 117.135 120.400 -0.015 0.000 2.826 105 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 105 D C -0.640 175.652 176.300 -0.014 0.000 1.010 105 D CA 0.663 54.651 54.000 -0.020 0.000 0.832 105 D CB -1.147 39.636 40.800 -0.028 0.000 0.953 105 D HN 0.491 nan 8.370 nan 0.000 0.432 106 A N 1.528 124.341 122.820 -0.010 0.000 2.236 106 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 106 A C 1.002 178.582 177.584 -0.008 0.000 1.287 106 A CA 0.187 52.220 52.037 -0.007 0.000 0.909 106 A CB -0.188 18.809 19.000 -0.005 0.000 0.839 106 A HN 0.375 nan 8.150 nan 0.000 0.486 107 R N -0.010 120.483 120.500 -0.011 0.000 2.421 107 R HA 0.337 4.677 4.340 -0.000 0.000 0.305 107 R C -0.069 176.226 176.300 -0.008 0.000 1.039 107 R CA 0.441 56.534 56.100 -0.011 0.000 1.003 107 R CB 0.444 30.735 30.300 -0.015 0.000 0.959 107 R HN 0.348 nan 8.270 nan 0.000 0.427 108 V N -0.803 119.108 119.914 -0.006 0.000 3.182 108 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 108 V C -0.086 176.007 176.094 -0.003 0.000 1.240 108 V CA -1.288 61.010 62.300 -0.004 0.000 1.063 108 V CB 1.709 33.531 31.823 -0.002 0.000 1.076 108 V HN 0.361 nan 8.190 nan 0.000 0.446 109 V N 1.466 121.379 119.914 -0.001 0.000 2.617 109 V HA 0.140 4.260 4.120 -0.000 0.000 0.304 109 V C 0.605 176.700 176.094 0.003 0.000 1.040 109 V CA 0.474 62.775 62.300 0.001 0.000 1.149 109 V CB 0.266 32.090 31.823 0.002 0.000 0.914 109 V HN 1.040 nan 8.190 nan 0.000 0.487 110 E N 4.806 125.009 120.200 0.005 0.000 2.259 110 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 110 E C 0.515 177.120 176.600 0.009 0.000 1.027 110 E CA -0.756 55.648 56.400 0.006 0.000 0.838 110 E CB 0.649 30.354 29.700 0.008 0.000 1.066 110 E HN 0.628 nan 8.360 nan 0.000 0.401 111 R N 3.974 124.478 120.500 0.007 0.000 2.638 111 R HA -0.059 4.281 4.340 -0.000 0.000 0.268 111 R C -0.187 176.123 176.300 0.017 0.000 1.006 111 R CA 0.094 56.198 56.100 0.008 0.000 1.088 111 R CB 0.591 30.891 30.300 0.000 0.000 0.950 111 R HN 0.355 nan 8.270 nan 0.000 0.419 112 K N 4.172 124.585 120.400 0.021 0.000 2.316 112 K HA 0.072 4.392 4.320 -0.000 0.000 0.289 112 K C -0.966 175.664 176.600 0.050 0.000 1.070 112 K CA -0.127 56.183 56.287 0.037 0.000 0.928 112 K CB 0.622 33.146 32.500 0.040 0.000 1.039 112 K HN 0.404 nan 8.250 nan 0.000 0.480 113 K N 3.870 124.316 120.400 0.077 0.000 2.174 113 K HA 0.148 4.468 4.320 -0.000 0.000 0.275 113 K C -0.350 176.387 176.600 0.228 0.000 1.015 113 K CA -0.478 55.898 56.287 0.148 0.000 0.933 113 K CB 0.508 33.099 32.500 0.153 0.000 1.025 113 K HN 0.452 nan 8.250 nan 0.000 0.463 114 Y N -0.474 119.816 120.300 -0.017 0.000 2.397 114 Y HA 0.351 4.901 4.550 -0.000 0.000 0.335 114 Y C 1.203 177.079 175.900 -0.040 0.000 1.213 114 Y CA -0.198 57.889 58.100 -0.022 0.000 1.391 114 Y CB 0.609 39.059 38.460 -0.017 0.000 1.293 114 Y HN 0.731 nan 8.280 nan 0.000 0.557 115 G N 2.653 111.388 108.800 -0.109 0.000 2.475 115 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 115 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 115 G C -0.007 174.775 174.900 -0.196 0.000 1.127 115 G CA 0.003 44.960 45.100 -0.239 0.000 0.681 115 G HN 0.627 nan 8.290 nan 0.000 0.517 116 K N -0.224 120.099 120.400 -0.128 0.000 2.168 116 K HA 0.630 4.950 4.320 -0.000 0.000 0.239 116 K C 0.708 177.243 176.600 -0.108 0.000 0.999 116 K CA -0.858 55.335 56.287 -0.155 0.000 0.900 116 K CB 0.950 33.411 32.500 -0.066 0.000 1.111 116 K HN 0.190 nan 8.250 nan 0.000 0.452 117 H N 0.842 119.917 119.070 0.008 0.000 2.482 117 H HA 0.095 4.651 4.556 -0.000 0.000 0.286 117 H C -0.017 175.320 175.328 0.015 0.000 1.017 117 H CA 1.005 57.060 56.048 0.012 0.000 1.322 117 H CB 0.516 30.282 29.762 0.008 0.000 1.426 117 H HN 0.347 nan 8.280 nan 0.000 0.546 118 K N -0.542 119.936 120.400 0.130 0.000 3.439 118 K HA 0.399 4.719 4.320 -0.000 0.000 0.170 118 K C 0.232 176.863 176.600 0.052 0.000 1.035 118 K CA 0.435 56.770 56.287 0.080 0.000 0.794 118 K CB 1.543 34.085 32.500 0.069 0.000 0.795 118 K HN 0.109 nan 8.250 nan 0.000 0.519 119 A N 0.486 123.334 122.820 0.048 0.000 4.029 119 A HA -0.322 3.998 4.320 -0.000 0.000 0.268 119 A C 1.473 179.073 177.584 0.026 0.000 0.943 119 A CA 2.112 54.171 52.037 0.037 0.000 1.137 119 A CB -0.748 18.269 19.000 0.030 0.000 1.074 119 A HN 0.473 nan 8.150 nan 0.000 0.854 120 R N -2.709 117.806 120.500 0.026 0.000 3.578 120 R HA 0.142 4.482 4.340 -0.000 0.000 0.131 120 R C 0.703 177.013 176.300 0.017 0.000 0.722 120 R CA 0.107 56.217 56.100 0.016 0.000 1.328 120 R CB -0.242 30.068 30.300 0.016 0.000 1.650 120 R HN 0.406 nan 8.270 nan 0.000 0.485 121 R N 3.115 123.637 120.500 0.037 0.000 2.507 121 R HA 0.170 4.510 4.340 -0.000 0.000 0.341 121 R C -0.786 175.537 176.300 0.039 0.000 0.960 121 R CA 0.271 56.404 56.100 0.057 0.000 1.032 121 R CB -0.168 30.189 30.300 0.095 0.000 0.933 121 R HN 0.180 nan 8.270 nan 0.000 0.418 122 A N 7.703 130.524 122.820 0.002 0.000 2.340 122 A HA 0.472 4.792 4.320 -0.000 0.000 0.268 122 A C -1.858 175.693 177.584 -0.054 0.000 1.100 122 A CA -1.334 50.664 52.037 -0.065 0.000 0.803 122 A CB 0.180 19.140 19.000 -0.067 0.000 1.043 122 A HN 0.619 nan 8.150 nan 0.000 0.488 123 P HA -0.040 nan 4.420 nan 0.000 0.271 123 P C -0.574 176.748 177.300 0.037 0.000 1.233 123 P CA -0.079 62.959 63.100 -0.104 0.000 0.795 123 P CB 0.408 31.982 31.700 -0.210 0.000 0.936 124 Q N 0.183 120.045 119.800 0.103 0.000 2.286 124 Q HA 0.134 4.474 4.340 -0.000 0.000 0.257 124 Q C -0.640 175.451 176.000 0.151 0.000 0.941 124 Q CA -0.493 55.378 55.803 0.112 0.000 0.912 124 Q CB 0.280 29.078 28.738 0.100 0.000 1.192 124 Q HN 0.480 nan 8.270 nan 0.000 0.410 125 Y N 2.693 122.994 120.300 0.002 0.000 2.425 125 Y HA -0.021 4.529 4.550 -0.000 0.000 0.331 125 Y C 0.302 176.201 175.900 -0.002 0.000 1.157 125 Y CA -0.018 58.079 58.100 -0.005 0.000 1.372 125 Y CB 0.968 39.423 38.460 -0.008 0.000 1.253 125 Y HN 0.747 nan 8.280 nan 0.000 0.536 126 S N 3.994 119.879 115.700 0.307 0.000 2.877 126 S HA 0.045 4.515 4.470 -0.000 0.000 0.230 126 S C 1.069 175.577 174.600 -0.154 0.000 0.999 126 S CA 0.283 58.493 58.200 0.017 0.000 0.866 126 S CB 0.170 63.413 63.200 0.070 0.000 0.819 126 S HN 0.855 nan 8.310 nan 0.000 0.607 127 K N 0.587 120.989 120.400 0.003 0.000 11.134 127 K HA -0.282 4.038 4.320 -0.000 0.000 0.527 127 K C 0.477 177.055 176.600 -0.036 0.000 0.391 127 K CA 1.706 57.974 56.287 -0.031 0.000 1.928 127 K CB -1.562 30.739 32.500 -0.330 0.000 0.781 127 K HN 0.388 nan 8.250 nan 0.000 1.243 128 R N 0.000 120.448 120.500 -0.087 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 128 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535