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 1kvo_1_D DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.536 175.510 0.044 0.000 1.280 1 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 1 N CB 0.000 38.416 38.487 -0.117 0.000 1.341 2 L N 0.691 121.932 121.223 0.029 0.000 2.291 2 L HA 0.026 4.366 4.340 0.000 0.000 0.214 2 L C 2.250 179.193 176.870 0.123 0.000 1.120 2 L CA 0.629 55.557 54.840 0.147 0.000 0.799 2 L CB -0.262 41.839 42.059 0.071 0.000 0.925 2 L HN 0.388 nan 8.230 nan 0.000 0.446 3 V N 0.293 120.219 119.914 0.021 0.000 2.379 3 V HA -0.232 3.888 4.120 0.000 0.000 0.245 3 V C 1.931 178.099 176.094 0.124 0.000 1.044 3 V CA 2.039 64.358 62.300 0.032 0.000 1.036 3 V CB -0.756 31.050 31.823 -0.027 0.000 0.664 3 V HN 0.523 nan 8.190 nan 0.000 0.453 4 N N 0.094 118.841 118.700 0.078 0.000 2.058 4 N HA -0.188 4.552 4.740 0.000 0.000 0.191 4 N C 1.812 177.432 175.510 0.182 0.000 1.037 4 N CA 1.481 54.620 53.050 0.149 0.000 0.848 4 N CB -0.350 37.990 38.487 -0.245 0.000 1.021 4 N HN 0.380 nan 8.380 nan 0.000 0.422 5 F N 2.143 122.103 119.950 0.017 0.000 2.095 5 F HA -0.226 4.301 4.527 0.000 0.000 0.298 5 F C 2.471 178.289 175.800 0.030 0.000 1.104 5 F CA 1.498 59.514 58.000 0.028 0.000 1.232 5 F CB -0.967 38.088 39.000 0.093 0.000 0.987 5 F HN 0.229 nan 8.300 nan 0.000 0.475 6 H N 0.316 119.363 119.070 -0.038 0.000 2.319 6 H HA -0.173 4.383 4.556 0.000 0.000 0.297 6 H C 2.543 177.836 175.328 -0.059 0.000 1.097 6 H CA 1.899 57.867 56.048 -0.132 0.000 1.285 6 H CB -0.101 29.628 29.762 -0.055 0.000 1.368 6 H HN 0.062 nan 8.280 nan 0.000 0.495 7 R N 0.971 121.565 120.500 0.156 0.000 2.070 7 R HA -0.131 4.209 4.340 0.000 0.000 0.233 7 R C 2.668 179.025 176.300 0.095 0.000 1.137 7 R CA 1.583 57.779 56.100 0.160 0.000 0.945 7 R CB -0.993 29.487 30.300 0.300 0.000 0.845 7 R HN 0.455 nan 8.270 nan 0.000 0.430 8 M N 0.015 119.663 119.600 0.079 0.000 2.106 8 M HA -0.207 4.273 4.480 0.000 0.000 0.259 8 M C 2.040 178.306 176.300 -0.056 0.000 1.068 8 M CA 1.745 57.032 55.300 -0.021 0.000 1.100 8 M CB -0.131 32.351 32.600 -0.197 0.000 1.351 8 M HN 0.108 nan 8.290 nan 0.000 0.404 9 I N -0.354 120.120 120.570 -0.160 0.000 2.394 9 I HA -0.289 3.881 4.170 0.000 0.000 0.251 9 I C 2.400 178.432 176.117 -0.143 0.000 1.136 9 I CA 1.153 62.331 61.300 -0.203 0.000 1.425 9 I CB -0.409 37.361 38.000 -0.384 0.000 1.079 9 I HN 0.318 nan 8.210 nan 0.000 0.425 10 K N 1.009 121.314 120.400 -0.158 0.000 2.217 10 K HA -0.056 4.264 4.320 0.000 0.000 0.202 10 K C 2.073 178.649 176.600 -0.039 0.000 1.051 10 K CA 0.856 57.076 56.287 -0.112 0.000 0.952 10 K CB 0.130 32.552 32.500 -0.130 0.000 0.736 10 K HN 0.280 nan 8.250 nan 0.000 0.453 11 L N 0.219 121.441 121.223 -0.001 0.000 2.156 11 L HA -0.110 4.230 4.340 0.000 0.000 0.208 11 L C 2.471 179.349 176.870 0.015 0.000 1.095 11 L CA 1.468 56.326 54.840 0.029 0.000 0.770 11 L CB -0.457 41.652 42.059 0.084 0.000 0.914 11 L HN 0.331 nan 8.230 nan 0.000 0.439 12 T N -5.032 109.522 114.554 0.001 0.000 2.976 12 T HA -0.076 4.274 4.350 0.000 0.000 0.257 12 T C 1.747 176.444 174.700 -0.006 0.000 1.051 12 T CA 1.116 63.215 62.100 -0.002 0.000 1.141 12 T CB -0.354 68.508 68.868 -0.010 0.000 0.881 12 T HN 0.362 nan 8.240 nan 0.000 0.461 13 T N -2.525 112.020 114.554 -0.015 0.000 3.015 13 T HA 0.482 4.832 4.350 0.000 0.000 0.250 13 T C 2.021 176.695 174.700 -0.043 0.000 1.057 13 T CA 0.806 62.896 62.100 -0.016 0.000 1.066 13 T CB -0.260 68.618 68.868 0.017 0.000 0.959 13 T HN 0.946 nan 8.240 nan 0.000 0.488 14 G N 1.586 110.359 108.800 -0.046 0.000 2.179 14 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 14 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 14 G C -0.012 174.839 174.900 -0.081 0.000 0.977 14 G CA 0.375 45.443 45.100 -0.053 0.000 0.641 14 G HN 0.695 nan 8.290 nan 0.000 0.533 15 K N 0.384 120.723 120.400 -0.101 0.000 2.087 15 K HA 0.516 4.836 4.320 0.000 0.000 0.255 15 K C 0.114 176.626 176.600 -0.148 0.000 0.988 15 K CA -0.562 55.637 56.287 -0.146 0.000 0.915 15 K CB 1.037 33.402 32.500 -0.226 0.000 1.043 15 K HN 0.204 nan 8.250 nan 0.000 0.457 16 E N 1.738 121.853 120.200 -0.141 0.000 1.996 16 E HA 0.153 4.503 4.350 0.000 0.000 0.280 16 E C 0.345 176.867 176.600 -0.130 0.000 1.092 16 E CA -0.107 56.221 56.400 -0.120 0.000 0.862 16 E CB 0.903 30.599 29.700 -0.007 0.000 1.066 16 E HN 0.615 nan 8.360 nan 0.000 0.396 17 A N 5.301 127.962 122.820 -0.265 0.000 1.884 17 A HA -0.238 4.082 4.320 0.000 0.000 0.219 17 A C 2.244 179.832 177.584 0.006 0.000 1.197 17 A CA 2.388 54.352 52.037 -0.122 0.000 0.637 17 A CB -1.232 17.568 19.000 -0.332 0.000 0.827 17 A HN 0.909 nan 8.150 nan 0.000 0.450 18 A N -1.280 121.621 122.820 0.136 0.000 1.917 18 A HA -0.089 4.231 4.320 0.000 0.000 0.219 18 A C 2.086 179.671 177.584 0.002 0.000 1.182 18 A CA 2.045 54.123 52.037 0.067 0.000 0.633 18 A CB -0.481 18.586 19.000 0.112 0.000 0.819 18 A HN 0.443 nan 8.150 nan 0.000 0.448 19 L N -0.680 120.581 121.223 0.063 0.000 2.145 19 L HA 0.029 4.369 4.340 0.000 0.000 0.201 19 L C 2.776 179.608 176.870 -0.064 0.000 1.075 19 L CA 2.112 57.025 54.840 0.122 0.000 0.773 19 L CB -0.838 41.321 42.059 0.167 0.000 0.936 19 L HN 0.322 nan 8.230 nan 0.000 0.451 20 S N -1.318 114.276 115.700 -0.176 0.000 2.382 20 S HA -0.151 4.320 4.470 0.000 0.000 0.228 20 S C 1.491 175.806 174.600 -0.476 0.000 1.027 20 S CA 1.453 59.414 58.200 -0.399 0.000 0.991 20 S CB -0.294 62.460 63.200 -0.742 0.000 0.823 20 S HN 0.428 nan 8.310 nan 0.000 0.469 21 Y N 0.206 120.398 120.300 -0.181 0.000 2.426 21 Y HA 0.373 4.923 4.550 0.000 0.000 0.249 21 Y C 2.313 178.104 175.900 -0.181 0.000 1.103 21 Y CA -0.400 57.571 58.100 -0.215 0.000 1.256 21 Y CB -0.643 37.504 38.460 -0.522 0.000 1.208 21 Y HN 0.250 nan 8.280 nan 0.000 0.519 22 G N 0.323 108.995 108.800 -0.214 0.000 2.517 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.222 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.222 22 G C 0.816 175.209 174.900 -0.845 0.000 1.109 22 G CA 1.442 46.184 45.100 -0.597 0.000 0.746 22 G HN 0.421 nan 8.290 nan 0.000 0.576 23 F N -2.816 117.214 119.950 0.133 0.000 2.899 23 F HA 0.366 4.893 4.527 0.000 0.000 0.337 23 F C 0.287 176.164 175.800 0.130 0.000 1.129 23 F CA -1.972 56.107 58.000 0.132 0.000 1.128 23 F CB -0.338 38.748 39.000 0.143 0.000 1.154 23 F HN -0.041 nan 8.300 nan 0.000 0.531 24 Y N 2.774 123.131 120.300 0.096 0.000 2.895 24 Y HA 0.267 4.817 4.550 0.000 0.000 0.334 24 Y C 1.414 177.369 175.900 0.092 0.000 1.261 24 Y CA 1.270 59.408 58.100 0.064 0.000 1.560 24 Y CB -0.144 38.331 38.460 0.025 0.000 1.253 24 Y HN 0.446 nan 8.280 nan 0.000 0.582 25 G N 3.411 111.985 108.800 -0.376 0.000 2.614 25 G HA2 -0.369 3.591 3.960 0.000 0.000 0.303 25 G HA3 -0.369 3.591 3.960 0.000 0.000 0.303 25 G C 0.919 175.839 174.900 0.033 0.000 1.270 25 G CA 0.239 45.153 45.100 -0.311 0.000 0.988 25 G HN 0.889 nan 8.290 nan 0.000 0.551 26 c N -0.674 117.930 118.600 0.006 0.000 2.865 26 c HA 0.400 4.970 4.570 0.000 0.000 0.280 26 c C 1.719 175.689 174.090 -0.201 0.000 1.255 26 c CA 1.025 57.330 56.329 -0.040 0.000 1.705 26 c CB -0.859 41.584 42.510 -0.112 0.000 2.080 26 c HN 0.628 nan 8.230 nan 0.000 0.591 27 H N -1.959 117.179 119.070 0.114 0.000 3.170 27 H HA 0.183 4.739 4.556 0.000 0.000 0.264 27 H C 0.296 175.715 175.328 0.151 0.000 1.113 27 H CA 0.069 56.188 56.048 0.120 0.000 1.194 27 H CB 0.279 30.099 29.762 0.097 0.000 1.553 27 H HN 0.328 nan 8.280 nan 0.000 0.538 28 c N 2.528 121.304 118.600 0.293 0.000 2.464 28 c HA 0.582 5.152 4.570 0.000 0.000 0.370 28 c C 1.351 175.550 174.090 0.182 0.000 1.267 28 c CA 0.356 56.845 56.329 0.267 0.000 1.781 28 c CB -0.331 42.379 42.510 0.333 0.000 2.431 28 c HN 0.845 nan 8.230 nan 0.000 0.556 29 G N 2.584 111.470 108.800 0.144 0.000 2.409 29 G HA2 0.025 3.985 3.960 0.000 0.000 0.421 29 G HA3 0.025 3.985 3.960 0.000 0.000 0.421 29 G C -0.827 174.149 174.900 0.128 0.000 1.259 29 G CA -0.705 44.449 45.100 0.089 0.000 1.011 29 G HN 0.750 nan 8.290 nan 0.000 0.497 30 V N 2.282 122.274 119.914 0.130 0.000 2.509 30 V HA 0.383 4.503 4.120 0.000 0.000 0.297 30 V C 1.868 178.031 176.094 0.115 0.000 1.014 30 V CA 2.143 64.522 62.300 0.131 0.000 1.127 30 V CB -0.138 31.765 31.823 0.133 0.000 0.925 30 V HN 2.761 nan 8.190 nan 0.000 0.480 31 G N 3.942 112.808 108.800 0.111 0.000 2.569 31 G HA2 0.311 4.272 3.960 0.000 0.000 0.259 31 G HA3 0.311 4.272 3.960 0.000 0.000 0.259 31 G C 0.242 175.195 174.900 0.088 0.000 1.263 31 G CA -0.327 44.829 45.100 0.093 0.000 0.928 31 G HN 2.280 nan 8.290 nan 0.000 0.572 32 G N -1.321 107.493 108.800 0.024 0.000 2.386 32 G HA2 0.784 4.744 3.960 0.000 0.000 0.302 32 G HA3 0.784 4.744 3.960 0.000 0.000 0.302 32 G C -0.917 173.856 174.900 -0.212 0.000 1.629 32 G CA 0.510 45.518 45.100 -0.153 0.000 0.917 32 G HN 2.088 nan 8.290 nan 0.000 0.676 33 R N 0.295 120.529 120.500 -0.443 0.000 2.690 33 R HA 0.815 5.155 4.340 0.000 0.000 0.269 33 R C 0.492 176.710 176.300 -0.138 0.000 1.037 33 R CA -0.133 55.870 56.100 -0.161 0.000 0.877 33 R CB 1.218 31.482 30.300 -0.061 0.000 1.255 33 R HN 2.632 nan 8.270 nan 0.000 0.467 34 G N 0.988 109.804 108.800 0.027 0.000 2.693 34 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 34 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 34 G C -0.833 174.170 174.900 0.172 0.000 1.354 34 G CA -0.290 44.852 45.100 0.070 0.000 0.873 34 G HN 0.836 nan 8.290 nan 0.000 0.562 35 S N 2.791 118.564 115.700 0.122 0.000 2.565 35 S HA 0.595 5.065 4.470 0.000 0.000 0.274 35 S C -1.904 172.776 174.600 0.133 0.000 1.309 35 S CA -0.480 57.792 58.200 0.120 0.000 1.043 35 S CB 1.668 64.899 63.200 0.052 0.000 0.939 35 S HN 0.780 nan 8.310 nan 0.000 0.504 36 P HA 0.158 nan 4.420 nan 0.000 0.271 36 P C 0.218 177.500 177.300 -0.030 0.000 1.216 36 P CA -0.427 62.740 63.100 0.111 0.000 0.776 36 P CB 0.707 32.420 31.700 0.022 0.000 0.881 37 K N 1.375 121.680 120.400 -0.157 0.000 2.103 37 K HA -0.016 4.304 4.320 0.000 0.000 0.204 37 K C 0.854 177.371 176.600 -0.139 0.000 1.052 37 K CA 1.501 57.568 56.287 -0.367 0.000 0.945 37 K CB -0.284 31.588 32.500 -1.046 0.000 0.722 37 K HN 0.683 nan 8.250 nan 0.000 0.443 38 D N -2.783 117.614 120.400 -0.005 0.000 3.103 38 D HA 0.232 4.872 4.640 0.000 0.000 0.337 38 D C 0.623 176.982 176.300 0.098 0.000 1.356 38 D CA -0.065 53.988 54.000 0.089 0.000 0.951 38 D CB -0.024 40.890 40.800 0.190 0.000 1.438 38 D HN -0.149 nan 8.370 nan 0.000 0.562 39 A N -0.353 122.531 122.820 0.106 0.000 1.898 39 A HA -0.034 4.286 4.320 0.000 0.000 0.216 39 A C 1.941 179.595 177.584 0.117 0.000 1.181 39 A CA 2.448 54.539 52.037 0.089 0.000 0.620 39 A CB -1.286 17.762 19.000 0.079 0.000 0.819 39 A HN 0.583 nan 8.150 nan 0.000 0.442 40 T N -0.248 114.396 114.554 0.151 0.000 2.821 40 T HA -0.121 4.229 4.350 0.000 0.000 0.267 40 T C 1.625 176.461 174.700 0.225 0.000 1.046 40 T CA 1.594 63.800 62.100 0.178 0.000 1.139 40 T CB -0.335 68.512 68.868 -0.036 0.000 0.871 40 T HN 0.515 nan 8.240 nan 0.000 0.454 41 D N 0.764 121.302 120.400 0.231 0.000 2.178 41 D HA -0.002 4.638 4.640 0.000 0.000 0.202 41 D C 2.348 178.728 176.300 0.135 0.000 0.974 41 D CA 0.746 54.895 54.000 0.248 0.000 0.841 41 D CB 0.006 40.929 40.800 0.205 0.000 0.953 41 D HN 0.252 nan 8.370 nan 0.000 0.478 42 R N -0.510 120.033 120.500 0.072 0.000 2.092 42 R HA -0.062 4.278 4.340 0.000 0.000 0.231 42 R C 2.517 178.810 176.300 -0.012 0.000 1.119 42 R CA 1.114 57.210 56.100 -0.006 0.000 0.970 42 R CB -0.512 29.783 30.300 -0.008 0.000 0.864 42 R HN 0.292 nan 8.270 nan 0.000 0.440 43 c N -0.076 118.536 118.600 0.019 0.000 2.401 43 c HA -0.182 4.388 4.570 0.000 0.000 0.276 43 c C 2.862 176.912 174.090 -0.067 0.000 1.233 43 c CA 0.288 56.572 56.329 -0.075 0.000 1.753 43 c CB -1.005 41.400 42.510 -0.175 0.000 2.029 43 c HN 0.612 nan 8.230 nan 0.000 0.478 44 c N 0.107 118.748 118.600 0.067 0.000 2.435 44 c HA -0.038 4.532 4.570 0.000 0.000 0.279 44 c C 2.763 176.898 174.090 0.074 0.000 1.321 44 c CA 0.791 57.195 56.329 0.125 0.000 1.752 44 c CB -1.287 41.383 42.510 0.265 0.000 1.959 44 c HN 0.557 nan 8.230 nan 0.000 0.500 45 V N 0.707 120.598 119.914 -0.039 0.000 2.307 45 V HA -0.210 3.910 4.120 0.000 0.000 0.245 45 V C 2.526 178.574 176.094 -0.076 0.000 1.045 45 V CA 2.549 64.754 62.300 -0.159 0.000 1.024 45 V CB -1.136 30.479 31.823 -0.348 0.000 0.651 45 V HN 0.567 nan 8.190 nan 0.000 0.449 46 T N -1.311 113.204 114.554 -0.066 0.000 2.746 46 T HA -0.230 4.120 4.350 0.000 0.000 0.267 46 T C 1.883 176.553 174.700 -0.050 0.000 1.039 46 T CA 1.689 63.754 62.100 -0.058 0.000 1.142 46 T CB -0.425 68.404 68.868 -0.064 0.000 0.866 46 T HN 0.585 nan 8.240 nan 0.000 0.444 47 H N 0.994 119.970 119.070 -0.156 0.000 2.387 47 H HA -0.104 4.452 4.556 0.000 0.000 0.299 47 H C 1.708 176.914 175.328 -0.204 0.000 1.090 47 H CA 1.561 57.471 56.048 -0.231 0.000 1.332 47 H CB 0.006 29.586 29.762 -0.304 0.000 1.386 47 H HN 0.257 nan 8.280 nan 0.000 0.516 48 D N 0.017 120.365 120.400 -0.086 0.000 2.092 48 D HA -0.146 4.495 4.640 0.000 0.000 0.193 48 D C 2.585 178.868 176.300 -0.028 0.000 0.994 48 D CA 1.336 55.307 54.000 -0.048 0.000 0.828 48 D CB -0.773 40.060 40.800 0.056 0.000 0.963 48 D HN 0.339 nan 8.370 nan 0.000 0.450 49 c N 0.250 118.832 118.600 -0.030 0.000 2.413 49 c HA -0.178 4.392 4.570 0.000 0.000 0.276 49 c C 3.067 177.144 174.090 -0.022 0.000 1.248 49 c CA 0.543 56.861 56.329 -0.019 0.000 1.742 49 c CB -1.038 41.454 42.510 -0.030 0.000 2.017 49 c HN 0.553 nan 8.230 nan 0.000 0.481 50 c N -0.161 118.408 118.600 -0.052 0.000 2.413 50 c HA -0.167 4.403 4.570 0.000 0.000 0.276 50 c C 2.615 176.721 174.090 0.028 0.000 1.236 50 c CA 1.214 57.519 56.329 -0.040 0.000 1.735 50 c CB -1.587 40.875 42.510 -0.081 0.000 2.031 50 c HN 0.641 nan 8.230 nan 0.000 0.474 51 Y N 1.468 121.616 120.300 -0.253 0.000 2.224 51 Y HA -0.089 4.461 4.550 0.000 0.000 0.289 51 Y C 2.579 178.418 175.900 -0.102 0.000 1.146 51 Y CA 1.832 59.813 58.100 -0.197 0.000 1.182 51 Y CB -0.887 37.443 38.460 -0.217 0.000 0.983 51 Y HN 0.465 nan 8.280 nan 0.000 0.524 52 K N 0.992 121.439 120.400 0.078 0.000 2.103 52 K HA -0.240 4.080 4.320 0.000 0.000 0.207 52 K C 2.240 178.841 176.600 0.003 0.000 1.048 52 K CA 1.931 58.240 56.287 0.038 0.000 0.930 52 K CB -0.082 32.437 32.500 0.033 0.000 0.716 52 K HN 0.436 nan 8.250 nan 0.000 0.444 53 R N 0.128 120.621 120.500 -0.012 0.000 2.127 53 R HA -0.013 4.327 4.340 0.000 0.000 0.217 53 R C 2.219 178.490 176.300 -0.048 0.000 1.074 53 R CA 0.744 56.827 56.100 -0.027 0.000 0.991 53 R CB -0.471 29.812 30.300 -0.028 0.000 0.895 53 R HN 0.134 nan 8.270 nan 0.000 0.450 54 L N 1.224 122.401 121.223 -0.077 0.000 2.141 54 L HA -0.055 4.285 4.340 0.000 0.000 0.209 54 L C 2.387 179.201 176.870 -0.093 0.000 1.094 54 L CA 1.414 56.188 54.840 -0.110 0.000 0.763 54 L CB -0.249 41.693 42.059 -0.195 0.000 0.908 54 L HN 0.309 nan 8.230 nan 0.000 0.437 55 E N -0.175 119.978 120.200 -0.079 0.000 2.047 55 E HA -0.209 4.141 4.350 0.000 0.000 0.191 55 E C 2.128 178.709 176.600 -0.033 0.000 0.987 55 E CA 0.851 57.221 56.400 -0.051 0.000 0.799 55 E CB 0.052 29.739 29.700 -0.021 0.000 0.752 55 E HN 0.305 nan 8.360 nan 0.000 0.449 56 K N 0.664 121.049 120.400 -0.026 0.000 2.160 56 K HA -0.176 4.144 4.320 0.000 0.000 0.206 56 K C 1.885 178.471 176.600 -0.022 0.000 1.047 56 K CA 1.096 57.372 56.287 -0.019 0.000 0.930 56 K CB -0.184 32.307 32.500 -0.015 0.000 0.720 56 K HN 0.203 nan 8.250 nan 0.000 0.450 57 R N -0.428 120.054 120.500 -0.030 0.000 2.568 57 R HA 0.151 4.491 4.340 0.000 0.000 0.288 57 R C 0.808 177.090 176.300 -0.030 0.000 1.077 57 R CA 0.604 56.687 56.100 -0.029 0.000 1.102 57 R CB -0.046 30.235 30.300 -0.031 0.000 1.278 57 R HN 0.115 nan 8.270 nan 0.000 0.560 58 G N 0.528 109.310 108.800 -0.030 0.000 2.184 58 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 58 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 58 G C 0.328 175.207 174.900 -0.035 0.000 0.975 58 G CA 0.231 45.314 45.100 -0.029 0.000 0.642 58 G HN 0.482 nan 8.290 nan 0.000 0.536 59 c N 1.434 120.005 118.600 -0.048 0.000 2.652 59 c HA 0.598 5.168 4.570 0.000 0.000 0.412 59 c C 1.687 175.737 174.090 -0.067 0.000 1.294 59 c CA 0.184 56.479 56.329 -0.057 0.000 2.127 59 c CB 0.367 42.829 42.510 -0.080 0.000 2.691 59 c HN 0.814 nan 8.230 nan 0.000 0.615 60 G N 1.554 110.325 108.800 -0.049 0.000 2.562 60 G HA2 0.514 4.474 3.960 0.000 0.000 0.275 60 G HA3 0.514 4.474 3.960 0.000 0.000 0.275 60 G C 0.562 175.403 174.900 -0.097 0.000 1.196 60 G CA 0.528 45.607 45.100 -0.035 0.000 0.908 60 G HN 0.873 nan 8.290 nan 0.000 0.524 61 T N -2.040 112.459 114.554 -0.091 0.000 3.422 61 T HA 0.167 4.517 4.350 0.000 0.000 0.179 61 T C 1.809 176.485 174.700 -0.041 0.000 0.946 61 T CA 0.032 61.969 62.100 -0.272 0.000 1.025 61 T CB -0.054 68.459 68.868 -0.590 0.000 1.298 61 T HN 0.319 nan 8.240 nan 0.000 0.312 62 K N 0.668 121.153 120.400 0.141 0.000 2.103 62 K HA 0.068 4.388 4.320 0.000 0.000 0.207 62 K C 1.501 178.150 176.600 0.082 0.000 1.048 62 K CA 1.647 58.076 56.287 0.237 0.000 0.930 62 K CB -0.298 32.419 32.500 0.362 0.000 0.716 62 K HN 0.295 nan 8.250 nan 0.000 0.444 63 F N 0.078 120.055 119.950 0.045 0.000 2.695 63 F HA 0.162 4.689 4.527 0.000 0.000 0.303 63 F C 0.455 176.264 175.800 0.015 0.000 1.091 63 F CA -0.520 57.499 58.000 0.031 0.000 1.300 63 F CB 0.267 39.282 39.000 0.025 0.000 1.071 63 F HN -0.100 nan 8.300 nan 0.000 0.578 64 L N 1.310 122.620 121.223 0.144 0.000 2.260 64 L HA 0.357 4.697 4.340 0.000 0.000 0.289 64 L C 0.604 177.509 176.870 0.059 0.000 1.057 64 L CA -0.470 54.426 54.840 0.094 0.000 0.811 64 L CB 0.219 42.322 42.059 0.073 0.000 1.184 64 L HN 0.079 nan 8.230 nan 0.000 0.429 65 S N 4.175 119.888 115.700 0.022 0.000 2.614 65 S HA 0.633 5.103 4.470 0.000 0.000 0.265 65 S C -0.532 174.093 174.600 0.041 0.000 1.303 65 S CA -0.282 57.877 58.200 -0.068 0.000 1.000 65 S CB 1.024 64.192 63.200 -0.054 0.000 0.935 65 S HN 0.626 nan 8.310 nan 0.000 0.551 66 Y N -1.696 118.664 120.300 0.099 0.000 2.655 66 Y HA 0.764 5.314 4.550 0.000 0.000 0.336 66 Y C -0.868 175.131 175.900 0.166 0.000 1.154 66 Y CA -1.565 56.599 58.100 0.106 0.000 1.055 66 Y CB 0.812 39.326 38.460 0.090 0.000 1.295 66 Y HN 0.857 nan 8.280 nan 0.000 0.465 67 K N 1.520 122.183 120.400 0.438 0.000 2.221 67 K HA 0.734 5.054 4.320 0.000 0.000 0.258 67 K C -1.639 175.227 176.600 0.442 0.000 0.944 67 K CA -0.474 55.999 56.287 0.310 0.000 0.823 67 K CB 1.342 33.918 32.500 0.128 0.000 1.113 67 K HN 0.743 nan 8.250 nan 0.000 0.431 68 F N -0.127 119.938 119.950 0.192 0.000 2.869 68 F HA 0.724 5.252 4.527 0.000 0.000 0.325 68 F C -1.329 174.528 175.800 0.095 0.000 1.184 68 F CA -0.745 57.345 58.000 0.149 0.000 0.951 68 F CB 1.112 40.241 39.000 0.214 0.000 1.421 68 F HN 0.579 nan 8.300 nan 0.000 0.501 69 S N 0.508 116.270 115.700 0.103 0.000 2.615 69 S HA 0.740 5.210 4.470 0.000 0.000 0.269 69 S C -2.011 172.679 174.600 0.150 0.000 1.161 69 S CA -0.642 57.535 58.200 -0.038 0.000 0.817 69 S CB 2.151 65.329 63.200 -0.036 0.000 1.131 69 S HN 1.450 nan 8.310 nan 0.000 0.467 70 N N -0.372 118.380 118.700 0.087 0.000 2.972 70 N HA 0.655 5.395 4.740 0.000 0.000 0.262 70 N C -1.864 173.680 175.510 0.057 0.000 1.478 70 N CA -0.799 52.318 53.050 0.111 0.000 0.841 70 N CB 1.569 40.150 38.487 0.156 0.000 1.512 70 N HN 0.683 nan 8.380 nan 0.000 0.548 71 S N -0.981 114.750 115.700 0.052 0.000 2.652 71 S HA 0.655 5.125 4.470 0.000 0.000 0.273 71 S C 0.393 175.013 174.600 0.032 0.000 1.172 71 S CA -0.070 58.150 58.200 0.033 0.000 1.009 71 S CB 0.870 64.085 63.200 0.025 0.000 1.094 71 S HN 1.253 nan 8.310 nan 0.000 0.471 72 G N 3.084 111.900 108.800 0.028 0.000 2.591 72 G HA2 -0.225 3.735 3.960 0.000 0.000 0.298 72 G HA3 -0.225 3.735 3.960 0.000 0.000 0.298 72 G C 0.936 175.855 174.900 0.031 0.000 1.195 72 G CA 0.665 45.780 45.100 0.024 0.000 0.989 72 G HN 1.569 nan 8.290 nan 0.000 0.551 73 S N 0.141 115.857 115.700 0.026 0.000 2.572 73 S HA 0.503 4.973 4.470 0.000 0.000 0.228 73 S C 1.167 175.787 174.600 0.033 0.000 0.963 73 S CA 1.021 59.238 58.200 0.029 0.000 0.939 73 S CB 0.058 63.268 63.200 0.016 0.000 0.804 73 S HN 0.718 nan 8.310 nan 0.000 0.480 74 R N 1.650 122.173 120.500 0.038 0.000 2.220 74 R HA 0.425 4.765 4.340 0.000 0.000 0.340 74 R C -1.459 174.881 176.300 0.067 0.000 1.076 74 R CA -0.301 55.822 56.100 0.040 0.000 0.920 74 R CB -0.102 30.216 30.300 0.031 0.000 1.062 74 R HN 0.181 nan 8.270 nan 0.000 0.469 75 I N 2.640 123.253 120.570 0.071 0.000 2.488 75 I HA 0.257 4.427 4.170 0.000 0.000 0.299 75 I C 0.179 176.357 176.117 0.102 0.000 0.984 75 I CA 0.027 61.401 61.300 0.124 0.000 1.250 75 I CB 2.160 40.221 38.000 0.101 0.000 1.389 75 I HN 0.470 nan 8.210 nan 0.000 0.488 76 T N 4.287 118.933 114.554 0.154 0.000 2.881 76 T HA 0.299 4.649 4.350 0.000 0.000 0.291 76 T C -0.915 173.876 174.700 0.151 0.000 0.990 76 T CA -0.340 61.825 62.100 0.109 0.000 0.976 76 T CB 0.762 69.678 68.868 0.081 0.000 0.970 76 T HN 0.473 nan 8.240 nan 0.000 0.438 77 c N 3.835 122.486 118.600 0.085 0.000 2.373 77 c HA 0.715 5.285 4.570 0.000 0.000 0.354 77 c C 1.500 175.631 174.090 0.068 0.000 1.249 77 c CA -0.747 55.628 56.329 0.077 0.000 1.784 77 c CB -1.213 41.274 42.510 -0.039 0.000 2.408 77 c HN 1.054 nan 8.230 nan 0.000 0.542 78 A N 4.472 127.355 122.820 0.105 0.000 2.492 78 A HA 0.224 4.544 4.320 0.000 0.000 0.236 78 A C 0.226 177.837 177.584 0.044 0.000 1.078 78 A CA 0.154 52.234 52.037 0.072 0.000 0.773 78 A CB 0.225 19.276 19.000 0.085 0.000 1.023 78 A HN 0.879 nan 8.150 nan 0.000 0.504 79 K N 1.388 121.807 120.400 0.031 0.000 2.312 79 K HA 0.338 4.658 4.320 0.000 0.000 0.287 79 K C 0.230 176.845 176.600 0.025 0.000 1.062 79 K CA 0.004 56.303 56.287 0.019 0.000 0.934 79 K CB 0.510 33.017 32.500 0.013 0.000 1.027 79 K HN 0.831 nan 8.250 nan 0.000 0.478 80 Q N 1.492 121.305 119.800 0.021 0.000 2.814 80 Q HA 0.152 4.492 4.340 0.000 0.000 0.322 80 Q C -1.327 174.681 176.000 0.014 0.000 0.861 80 Q CA -1.118 54.701 55.803 0.026 0.000 0.773 80 Q CB 0.629 29.397 28.738 0.050 0.000 1.423 80 Q HN 0.635 nan 8.270 nan 0.000 0.495 81 D N 0.646 121.055 120.400 0.016 0.000 2.406 81 D HA -0.100 4.540 4.640 0.000 0.000 0.234 81 D C 0.958 177.255 176.300 -0.005 0.000 1.196 81 D CA 0.740 54.743 54.000 0.006 0.000 0.881 81 D CB 0.890 41.696 40.800 0.009 0.000 1.205 81 D HN 0.707 nan 8.370 nan 0.000 0.453 82 S N 0.812 116.504 115.700 -0.013 0.000 2.382 82 S HA -0.200 4.270 4.470 0.000 0.000 0.228 82 S C 1.994 176.571 174.600 -0.037 0.000 1.027 82 S CA 1.057 59.241 58.200 -0.026 0.000 0.991 82 S CB -0.794 62.390 63.200 -0.026 0.000 0.823 82 S HN 0.688 nan 8.310 nan 0.000 0.469 83 c N 1.626 120.208 118.600 -0.030 0.000 2.432 83 c HA 0.102 4.673 4.570 0.000 0.000 0.277 83 c C 3.095 177.160 174.090 -0.042 0.000 1.249 83 c CA 0.961 57.265 56.329 -0.042 0.000 1.725 83 c CB -1.288 41.205 42.510 -0.029 0.000 2.028 83 c HN 0.636 nan 8.230 nan 0.000 0.477 84 R N 0.525 121.021 120.500 -0.007 0.000 2.090 84 R HA -0.075 4.265 4.340 0.000 0.000 0.228 84 R C 2.362 178.626 176.300 -0.058 0.000 1.110 84 R CA 1.536 57.653 56.100 0.028 0.000 0.973 84 R CB -0.291 30.067 30.300 0.096 0.000 0.869 84 R HN 0.475 nan 8.270 nan 0.000 0.440 85 S N 0.756 116.421 115.700 -0.059 0.000 2.355 85 S HA -0.130 4.340 4.470 0.000 0.000 0.222 85 S C 1.848 176.363 174.600 -0.142 0.000 1.031 85 S CA 0.914 59.057 58.200 -0.094 0.000 0.993 85 S CB -0.106 63.062 63.200 -0.054 0.000 0.859 85 S HN 0.278 nan 8.310 nan 0.000 0.453 86 Q N 0.542 120.272 119.800 -0.116 0.000 2.084 86 Q HA -0.059 4.282 4.340 0.000 0.000 0.202 86 Q C 2.325 178.223 176.000 -0.169 0.000 0.978 86 Q CA 0.954 56.682 55.803 -0.124 0.000 0.844 86 Q CB -0.670 28.009 28.738 -0.099 0.000 0.898 86 Q HN 0.414 nan 8.270 nan 0.000 0.426 87 L N 0.420 121.526 121.223 -0.194 0.000 2.017 87 L HA -0.150 4.190 4.340 0.000 0.000 0.208 87 L C 2.564 179.215 176.870 -0.364 0.000 1.073 87 L CA 1.765 56.469 54.840 -0.226 0.000 0.745 87 L CB -1.061 40.911 42.059 -0.145 0.000 0.894 87 L HN 0.330 nan 8.230 nan 0.000 0.432 88 c N -0.052 118.152 118.600 -0.661 0.000 2.413 88 c HA -0.160 4.411 4.570 0.000 0.000 0.276 88 c C 2.723 176.514 174.090 -0.497 0.000 1.248 88 c CA 1.146 56.840 56.329 -1.058 0.000 1.742 88 c CB -0.926 41.020 42.510 -0.940 0.000 2.017 88 c HN 0.608 nan 8.230 nan 0.000 0.481 89 E N -0.488 119.531 120.200 -0.302 0.000 2.204 89 E HA -0.137 4.213 4.350 0.000 0.000 0.194 89 E C 2.239 178.747 176.600 -0.154 0.000 0.989 89 E CA 1.225 57.513 56.400 -0.187 0.000 0.824 89 E CB -0.558 29.062 29.700 -0.133 0.000 0.756 89 E HN 0.761 nan 8.360 nan 0.000 0.477 90 c N 1.108 119.619 118.600 -0.149 0.000 2.457 90 c HA -0.074 4.496 4.570 0.000 0.000 0.278 90 c C 2.167 176.219 174.090 -0.063 0.000 1.309 90 c CA 0.380 56.656 56.329 -0.088 0.000 1.735 90 c CB -0.549 41.923 42.510 -0.063 0.000 1.992 90 c HN 0.366 nan 8.230 nan 0.000 0.493 91 D N 0.671 120.972 120.400 -0.166 0.000 2.123 91 D HA -0.116 4.524 4.640 0.000 0.000 0.200 91 D C 2.142 178.370 176.300 -0.120 0.000 0.976 91 D CA 0.982 54.789 54.000 -0.321 0.000 0.831 91 D CB -0.464 40.147 40.800 -0.315 0.000 0.974 91 D HN 0.515 nan 8.370 nan 0.000 0.469 92 K N 0.721 121.032 120.400 -0.149 0.000 2.147 92 K HA -0.079 4.241 4.320 0.000 0.000 0.205 92 K C 1.867 178.401 176.600 -0.110 0.000 1.049 92 K CA 1.252 57.468 56.287 -0.119 0.000 0.936 92 K CB 0.021 32.446 32.500 -0.125 0.000 0.722 92 K HN 0.035 nan 8.250 nan 0.000 0.446 93 A N 0.946 123.696 122.820 -0.117 0.000 1.897 93 A HA 0.026 4.346 4.320 0.000 0.000 0.215 93 A C 2.323 179.789 177.584 -0.197 0.000 1.181 93 A CA 1.431 53.393 52.037 -0.124 0.000 0.620 93 A CB -0.710 18.230 19.000 -0.101 0.000 0.821 93 A HN 0.465 nan 8.150 nan 0.000 0.443 94 A N 0.165 122.840 122.820 -0.241 0.000 1.845 94 A HA 0.141 4.461 4.320 0.000 0.000 0.215 94 A C 2.541 179.723 177.584 -0.671 0.000 1.195 94 A CA 2.256 53.976 52.037 -0.528 0.000 0.616 94 A CB -1.233 17.420 19.000 -0.578 0.000 0.832 94 A HN 1.110 nan 8.150 nan 0.000 0.443 95 A N -1.289 121.349 122.820 -0.303 0.000 1.940 95 A HA -0.124 4.196 4.320 0.000 0.000 0.219 95 A C 2.284 179.780 177.584 -0.147 0.000 1.176 95 A CA 2.439 54.361 52.037 -0.192 0.000 0.631 95 A CB -1.219 17.748 19.000 -0.055 0.000 0.814 95 A HN 0.453 nan 8.150 nan 0.000 0.446 96 T N -1.557 112.912 114.554 -0.142 0.000 2.896 96 T HA -0.130 4.220 4.350 0.000 0.000 0.263 96 T C 1.927 176.574 174.700 -0.089 0.000 1.050 96 T CA 1.171 63.218 62.100 -0.088 0.000 1.140 96 T CB -0.625 68.200 68.868 -0.073 0.000 0.877 96 T HN 0.625 nan 8.240 nan 0.000 0.457 97 c N 1.032 119.532 118.600 -0.167 0.000 2.432 97 c HA -0.090 4.480 4.570 0.000 0.000 0.277 97 c C 2.330 176.411 174.090 -0.016 0.000 1.249 97 c CA 0.420 56.669 56.329 -0.133 0.000 1.725 97 c CB -1.659 40.707 42.510 -0.239 0.000 2.028 97 c HN 0.479 nan 8.230 nan 0.000 0.477 98 F N 1.868 121.714 119.950 -0.172 0.000 2.091 98 F HA -0.095 4.432 4.527 0.000 0.000 0.299 98 F C 2.617 178.360 175.800 -0.096 0.000 1.103 98 F CA 1.408 59.278 58.000 -0.217 0.000 1.228 98 F CB -1.647 37.042 39.000 -0.519 0.000 0.984 98 F HN 0.322 nan 8.300 nan 0.000 0.477 99 A N 0.339 123.222 122.820 0.104 0.000 1.865 99 A HA -0.221 4.099 4.320 0.000 0.000 0.217 99 A C 2.340 179.952 177.584 0.046 0.000 1.191 99 A CA 1.782 53.850 52.037 0.052 0.000 0.623 99 A CB -0.787 18.223 19.000 0.017 0.000 0.826 99 A HN 0.360 nan 8.150 nan 0.000 0.444 100 R N -0.284 120.237 120.500 0.034 0.000 2.193 100 R HA -0.038 4.302 4.340 0.000 0.000 0.229 100 R C 0.331 176.660 176.300 0.048 0.000 1.110 100 R CA 1.209 57.326 56.100 0.029 0.000 0.988 100 R CB -0.211 30.096 30.300 0.012 0.000 0.871 100 R HN 0.496 nan 8.270 nan 0.000 0.458 101 N N 0.402 119.148 118.700 0.078 0.000 2.235 101 N HA 0.010 4.750 4.740 0.000 0.000 0.231 101 N C 0.637 176.218 175.510 0.119 0.000 1.177 101 N CA 0.025 53.132 53.050 0.096 0.000 0.874 101 N CB 0.818 39.371 38.487 0.111 0.000 1.097 101 N HN 0.156 nan 8.380 nan 0.000 0.518 102 K N 1.145 121.605 120.400 0.099 0.000 2.360 102 K HA -0.063 4.257 4.320 0.000 0.000 0.201 102 K C 1.473 178.126 176.600 0.088 0.000 1.046 102 K CA 1.266 57.604 56.287 0.085 0.000 0.945 102 K CB 0.172 32.688 32.500 0.026 0.000 0.750 102 K HN 0.156 nan 8.250 nan 0.000 0.464 103 T N -2.591 112.009 114.554 0.077 0.000 3.023 103 T HA -0.063 4.287 4.350 0.000 0.000 0.266 103 T C 1.573 176.325 174.700 0.088 0.000 1.093 103 T CA 1.205 63.345 62.100 0.067 0.000 1.129 103 T CB -0.115 68.781 68.868 0.047 0.000 0.899 103 T HN 0.244 nan 8.240 nan 0.000 0.491 104 T N -1.969 112.652 114.554 0.112 0.000 3.092 104 T HA 0.241 4.591 4.350 0.000 0.000 0.258 104 T C 0.246 175.042 174.700 0.161 0.000 1.031 104 T CA -0.792 61.377 62.100 0.115 0.000 0.925 104 T CB -0.851 68.077 68.868 0.100 0.000 1.036 104 T HN 0.412 nan 8.240 nan 0.000 0.544 105 Y N 3.607 123.940 120.300 0.055 0.000 2.745 105 Y HA 0.254 4.804 4.550 0.000 0.000 0.335 105 Y C 0.115 176.081 175.900 0.110 0.000 1.212 105 Y CA -0.598 57.542 58.100 0.066 0.000 1.535 105 Y CB 0.008 38.439 38.460 -0.047 0.000 1.220 105 Y HN 0.113 nan 8.280 nan 0.000 0.531 106 N N 5.807 124.427 118.700 -0.134 0.000 2.425 106 N HA 0.143 4.883 4.740 0.000 0.000 0.268 106 N C 0.292 175.564 175.510 -0.397 0.000 0.991 106 N CA -0.349 52.559 53.050 -0.238 0.000 0.931 106 N CB 1.131 39.384 38.487 -0.390 0.000 1.130 106 N HN 0.720 nan 8.380 nan 0.000 0.493 107 K N 2.204 122.476 120.400 -0.213 0.000 2.283 107 K HA -0.041 4.279 4.320 0.000 0.000 0.202 107 K C 0.848 177.354 176.600 -0.157 0.000 1.048 107 K CA 0.842 57.059 56.287 -0.116 0.000 0.948 107 K CB 0.299 32.819 32.500 0.033 0.000 0.742 107 K HN 0.520 nan 8.250 nan 0.000 0.458 108 K N -0.211 120.020 120.400 -0.281 0.000 2.439 108 K HA -0.096 4.224 4.320 0.000 0.000 0.197 108 K C 0.991 177.486 176.600 -0.176 0.000 1.041 108 K CA 0.863 56.999 56.287 -0.251 0.000 0.970 108 K CB 0.131 32.396 32.500 -0.391 0.000 0.773 108 K HN 0.150 nan 8.250 nan 0.000 0.479 109 Y N 0.477 120.575 120.300 -0.337 0.000 2.458 109 Y HA 0.069 4.619 4.550 0.000 0.000 0.254 109 Y C 2.162 177.620 175.900 -0.736 0.000 1.120 109 Y CA -0.494 57.239 58.100 -0.612 0.000 1.282 109 Y CB -0.326 37.500 38.460 -1.056 0.000 1.109 109 Y HN 0.089 nan 8.280 nan 0.000 0.526 110 Q N 0.121 119.697 119.800 -0.374 0.000 2.062 110 Q HA -0.239 4.101 4.340 0.000 0.000 0.209 110 Q C 0.060 175.876 176.000 -0.307 0.000 0.996 110 Q CA 2.196 57.820 55.803 -0.298 0.000 0.859 110 Q CB -0.216 28.365 28.738 -0.261 0.000 0.920 110 Q HN 0.498 nan 8.270 nan 0.000 0.415 111 Y N -0.665 119.708 120.300 0.122 0.000 2.781 111 Y HA 0.206 4.756 4.550 0.000 0.000 0.326 111 Y C -1.081 174.887 175.900 0.112 0.000 1.019 111 Y CA -0.874 57.304 58.100 0.130 0.000 1.372 111 Y CB -0.039 38.434 38.460 0.022 0.000 1.260 111 Y HN 0.133 nan 8.280 nan 0.000 0.546 112 Y N 1.428 121.771 120.300 0.072 0.000 2.569 112 Y HA 0.139 4.689 4.550 0.000 0.000 0.332 112 Y C 0.840 176.766 175.900 0.043 0.000 1.120 112 Y CA -0.266 57.873 58.100 0.064 0.000 1.416 112 Y CB 0.573 39.019 38.460 -0.024 0.000 1.210 112 Y HN 0.162 nan 8.280 nan 0.000 0.528 113 S N 5.014 120.508 115.700 -0.342 0.000 2.505 113 S HA 0.066 4.536 4.470 0.000 0.000 0.276 113 S C 0.898 175.220 174.600 -0.463 0.000 1.274 113 S CA -0.775 57.199 58.200 -0.376 0.000 1.053 113 S CB 0.202 63.100 63.200 -0.503 0.000 0.919 113 S HN 0.838 nan 8.310 nan 0.000 0.490 114 N N 4.186 122.776 118.700 -0.182 0.000 2.585 114 N HA -0.064 4.676 4.740 0.000 0.000 0.188 114 N C 1.931 177.346 175.510 -0.159 0.000 1.102 114 N CA 1.135 54.129 53.050 -0.093 0.000 0.920 114 N CB -0.467 37.998 38.487 -0.036 0.000 0.963 114 N HN 0.805 nan 8.380 nan 0.000 0.447 115 K N 0.400 120.610 120.400 -0.317 0.000 2.097 115 K HA -0.097 4.223 4.320 0.000 0.000 0.206 115 K C 1.505 177.973 176.600 -0.219 0.000 1.049 115 K CA 1.468 57.578 56.287 -0.295 0.000 0.933 115 K CB -1.255 30.996 32.500 -0.415 0.000 0.717 115 K HN 0.607 nan 8.250 nan 0.000 0.442 116 H N -1.232 117.736 119.070 -0.170 0.000 2.547 116 H HA 0.208 4.764 4.556 0.000 0.000 0.266 116 H C 0.013 175.371 175.328 0.051 0.000 0.988 116 H CA -0.694 55.287 56.048 -0.112 0.000 1.147 116 H CB -0.230 29.360 29.762 -0.286 0.000 1.365 116 H HN 0.354 nan 8.280 nan 0.000 0.589 117 c N 2.463 121.144 118.600 0.135 0.000 2.555 117 c HA 0.613 5.183 4.570 0.000 0.000 0.385 117 c C 1.142 175.280 174.090 0.081 0.000 1.296 117 c CA -0.436 55.976 56.329 0.138 0.000 1.757 117 c CB -1.155 41.394 42.510 0.064 0.000 2.445 117 c HN 0.693 nan 8.230 nan 0.000 0.571 118 R N 1.915 122.466 120.500 0.086 0.000 2.930 118 R HA 0.955 5.295 4.340 0.000 0.000 0.257 118 R C 0.322 176.655 176.300 0.054 0.000 1.107 118 R CA 0.342 56.479 56.100 0.061 0.000 0.999 118 R CB 0.433 30.770 30.300 0.063 0.000 1.209 118 R HN 2.358 nan 8.270 nan 0.000 0.486 119 G N -0.289 108.538 108.800 0.046 0.000 2.655 119 G HA2 0.170 4.130 3.960 0.000 0.000 0.680 119 G HA3 0.170 4.130 3.960 0.000 0.000 0.680 119 G C -0.097 174.833 174.900 0.050 0.000 1.302 119 G CA -0.124 45.003 45.100 0.045 0.000 0.872 119 G HN 1.981 nan 8.290 nan 0.000 0.540 120 S N -0.051 115.677 115.700 0.046 0.000 2.481 120 S HA 0.475 4.945 4.470 0.000 0.000 0.282 120 S C 0.606 175.248 174.600 0.070 0.000 1.243 120 S CA 0.413 58.641 58.200 0.047 0.000 1.078 120 S CB 0.936 64.156 63.200 0.034 0.000 0.916 120 S HN 1.145 nan 8.310 nan 0.000 0.495 121 T N 6.960 121.563 114.554 0.082 0.000 2.817 121 T HA 0.197 4.547 4.350 0.000 0.000 0.295 121 T C -1.661 173.090 174.700 0.083 0.000 0.958 121 T CA -0.749 61.429 62.100 0.130 0.000 1.157 121 T CB -0.297 68.647 68.868 0.126 0.000 0.898 121 T HN 0.570 nan 8.240 nan 0.000 0.536 122 P HA 0.003 nan 4.420 nan 0.000 0.266 122 P C -0.224 177.072 177.300 -0.006 0.000 1.186 122 P CA -0.135 62.955 63.100 -0.018 0.000 0.767 122 P CB 0.708 32.338 31.700 -0.116 0.000 0.820 123 R N 1.891 122.385 120.500 -0.011 0.000 2.711 123 R HA 0.712 5.052 4.340 0.000 0.000 0.284 123 R C -0.674 175.620 176.300 -0.011 0.000 0.968 123 R CA -0.646 55.452 56.100 -0.003 0.000 0.924 123 R CB 0.995 31.297 30.300 0.004 0.000 1.162 123 R HN 0.721 nan 8.270 nan 0.000 0.465 124 c N 0.000 118.597 118.600 -0.005 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 124 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568