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 1ayp_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 0.000 175.474 175.510 -0.060 0.000 1.280 1 N CA 0.000 52.958 53.050 -0.154 0.000 0.885 1 N CB 0.000 38.426 38.487 -0.102 0.000 1.341 2 L N 0.321 121.546 121.223 0.002 0.000 2.313 2 L HA 0.127 4.467 4.340 0.000 0.000 0.214 2 L C 1.782 178.749 176.870 0.162 0.000 1.119 2 L CA 0.358 55.291 54.840 0.155 0.000 0.809 2 L CB -0.303 41.824 42.059 0.114 0.000 0.933 2 L HN 0.482 nan 8.230 nan 0.000 0.449 3 V N 0.411 120.370 119.914 0.075 0.000 2.255 3 V HA -0.299 3.821 4.120 0.000 0.000 0.247 3 V C 2.226 178.404 176.094 0.140 0.000 1.051 3 V CA 2.083 64.422 62.300 0.065 0.000 1.018 3 V CB -0.669 31.173 31.823 0.031 0.000 0.641 3 V HN 0.490 nan 8.190 nan 0.000 0.445 4 N N 0.004 118.755 118.700 0.085 0.000 2.036 4 N HA -0.198 4.542 4.740 0.000 0.000 0.195 4 N C 1.652 177.327 175.510 0.275 0.000 1.037 4 N CA 1.549 54.696 53.050 0.161 0.000 0.855 4 N CB -0.723 37.612 38.487 -0.254 0.000 1.033 4 N HN 0.407 nan 8.380 nan 0.000 0.423 5 F N 2.021 122.021 119.950 0.084 0.000 2.087 5 F HA -0.238 4.289 4.527 0.000 0.000 0.299 5 F C 2.532 178.399 175.800 0.112 0.000 1.100 5 F CA 1.634 59.694 58.000 0.099 0.000 1.226 5 F CB -0.963 38.109 39.000 0.119 0.000 0.983 5 F HN 0.316 nan 8.300 nan 0.000 0.479 6 H N 0.668 119.789 119.070 0.086 0.000 2.462 6 H HA -0.015 4.542 4.556 0.001 0.000 0.292 6 H C 2.249 177.590 175.328 0.022 0.000 1.049 6 H CA 1.303 57.323 56.048 -0.047 0.000 1.334 6 H CB -0.024 29.749 29.762 0.018 0.000 1.404 6 H HN 0.294 nan 8.280 nan 0.000 0.544 7 R N -0.411 120.262 120.500 0.289 0.000 2.090 7 R HA -0.018 4.323 4.340 0.000 0.000 0.228 7 R C 2.693 179.107 176.300 0.190 0.000 1.110 7 R CA 1.105 57.365 56.100 0.266 0.000 0.973 7 R CB 0.063 30.587 30.300 0.375 0.000 0.869 7 R HN 0.337 nan 8.270 nan 0.000 0.440 8 M N 0.511 120.188 119.600 0.128 0.000 2.086 8 M HA -0.157 4.324 4.480 0.000 0.000 0.261 8 M C 2.333 178.603 176.300 -0.050 0.000 1.067 8 M CA 1.745 57.043 55.300 -0.003 0.000 1.116 8 M CB -0.459 32.058 32.600 -0.137 0.000 1.348 8 M HN 0.122 nan 8.290 nan 0.000 0.407 9 I N -0.084 120.396 120.570 -0.150 0.000 2.264 9 I HA -0.311 3.859 4.170 0.000 0.000 0.248 9 I C 2.566 178.622 176.117 -0.101 0.000 1.111 9 I CA 1.375 62.573 61.300 -0.170 0.000 1.382 9 I CB -0.726 37.107 38.000 -0.278 0.000 1.060 9 I HN 0.357 nan 8.210 nan 0.000 0.418 10 K N 1.120 121.460 120.400 -0.100 0.000 2.057 10 K HA -0.138 4.183 4.320 0.000 0.000 0.207 10 K C 2.179 178.774 176.600 -0.009 0.000 1.049 10 K CA 1.347 57.598 56.287 -0.059 0.000 0.931 10 K CB -0.136 32.337 32.500 -0.045 0.000 0.714 10 K HN 0.317 nan 8.250 nan 0.000 0.440 11 L N 0.262 121.502 121.223 0.027 0.000 2.083 11 L HA -0.151 4.189 4.340 0.000 0.000 0.209 11 L C 2.401 179.283 176.870 0.019 0.000 1.083 11 L CA 1.618 56.484 54.840 0.044 0.000 0.752 11 L CB -0.964 41.151 42.059 0.093 0.000 0.899 11 L HN 0.224 nan 8.230 nan 0.000 0.433 12 T N -4.216 110.337 114.554 -0.001 0.000 3.014 12 T HA -0.058 4.293 4.350 0.000 0.000 0.263 12 T C 1.662 176.356 174.700 -0.010 0.000 1.078 12 T CA 1.257 63.351 62.100 -0.010 0.000 1.135 12 T CB -0.277 68.571 68.868 -0.032 0.000 0.895 12 T HN 0.496 nan 8.240 nan 0.000 0.480 13 T N -2.924 111.622 114.554 -0.014 0.000 2.958 13 T HA 0.514 4.864 4.350 0.000 0.000 0.256 13 T C 1.936 176.616 174.700 -0.033 0.000 0.983 13 T CA 0.735 62.828 62.100 -0.011 0.000 0.924 13 T CB 0.045 68.931 68.868 0.029 0.000 1.136 13 T HN 0.684 nan 8.240 nan 0.000 0.506 14 G N 1.987 110.767 108.800 -0.033 0.000 2.205 14 G HA2 -0.248 3.713 3.960 0.000 0.000 0.261 14 G HA3 -0.248 3.713 3.960 0.000 0.000 0.261 14 G C -0.012 174.851 174.900 -0.062 0.000 0.980 14 G CA 0.401 45.476 45.100 -0.041 0.000 0.632 14 G HN 0.711 nan 8.290 nan 0.000 0.533 15 K N 0.310 120.667 120.400 -0.072 0.000 2.098 15 K HA 0.487 4.807 4.320 0.000 0.000 0.261 15 K C -0.176 176.353 176.600 -0.118 0.000 0.987 15 K CA -0.561 55.664 56.287 -0.103 0.000 0.916 15 K CB 1.260 33.681 32.500 -0.131 0.000 1.039 15 K HN 0.171 nan 8.250 nan 0.000 0.455 16 E N 1.597 121.731 120.200 -0.110 0.000 2.341 16 E HA 0.091 4.441 4.350 0.000 0.000 0.279 16 E C 0.726 177.290 176.600 -0.061 0.000 1.395 16 E CA -0.182 56.154 56.400 -0.107 0.000 1.648 16 E CB 0.073 29.774 29.700 0.002 0.000 1.524 16 E HN 0.745 nan 8.360 nan 0.000 0.462 17 A N 1.596 124.321 122.820 -0.159 0.000 2.047 17 A HA -0.424 3.897 4.320 0.000 0.000 0.241 17 A C 2.229 179.873 177.584 0.099 0.000 1.959 17 A CA 2.513 54.528 52.037 -0.036 0.000 0.746 17 A CB -0.943 17.927 19.000 -0.216 0.000 0.828 17 A HN 0.576 nan 8.150 nan 0.000 0.573 18 A N -1.469 121.477 122.820 0.210 0.000 1.873 18 A HA 0.083 4.403 4.320 0.000 0.000 0.215 18 A C 1.921 179.620 177.584 0.192 0.000 1.186 18 A CA 1.749 53.909 52.037 0.205 0.000 0.616 18 A CB -0.375 18.766 19.000 0.234 0.000 0.823 18 A HN 0.523 nan 8.150 nan 0.000 0.442 19 L N 0.429 121.789 121.223 0.229 0.000 2.341 19 L HA -0.002 4.339 4.340 0.000 0.000 0.214 19 L C 2.459 179.351 176.870 0.035 0.000 1.115 19 L CA 1.890 56.903 54.840 0.289 0.000 0.820 19 L CB -1.602 40.615 42.059 0.263 0.000 0.944 19 L HN 0.472 nan 8.230 nan 0.000 0.452 20 S N -1.452 114.209 115.700 -0.065 0.000 2.406 20 S HA -0.033 4.437 4.470 0.000 0.000 0.224 20 S C 1.635 176.005 174.600 -0.383 0.000 1.030 20 S CA 0.554 58.587 58.200 -0.277 0.000 0.958 20 S CB -0.196 62.751 63.200 -0.421 0.000 0.811 20 S HN 0.358 nan 8.310 nan 0.000 0.489 21 Y N 1.052 121.334 120.300 -0.030 0.000 2.452 21 Y HA 0.413 4.963 4.550 0.000 0.000 0.262 21 Y C 2.474 178.361 175.900 -0.022 0.000 1.089 21 Y CA -0.473 57.551 58.100 -0.126 0.000 1.262 21 Y CB -0.675 37.528 38.460 -0.428 0.000 1.236 21 Y HN 0.286 nan 8.280 nan 0.000 0.512 22 G N 0.127 108.973 108.800 0.078 0.000 2.469 22 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 22 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 22 G C 0.923 175.664 174.900 -0.266 0.000 1.136 22 G CA 1.282 46.279 45.100 -0.172 0.000 0.759 22 G HN 0.379 nan 8.290 nan 0.000 0.562 23 F N -1.823 118.214 119.950 0.145 0.000 2.683 23 F HA 0.416 4.943 4.527 0.000 0.000 0.306 23 F C 0.557 176.440 175.800 0.138 0.000 1.102 23 F CA -1.631 56.461 58.000 0.154 0.000 1.244 23 F CB -0.030 39.101 39.000 0.218 0.000 1.029 23 F HN 0.001 nan 8.300 nan 0.000 0.545 24 Y N 1.464 121.846 120.300 0.136 0.000 2.459 24 Y HA 0.371 4.921 4.550 0.000 0.000 0.349 24 Y C 1.488 177.450 175.900 0.103 0.000 1.266 24 Y CA 0.848 58.984 58.100 0.061 0.000 1.483 24 Y CB 0.055 38.505 38.460 -0.017 0.000 1.362 24 Y HN 0.317 nan 8.280 nan 0.000 0.628 25 G N 1.750 110.432 108.800 -0.197 0.000 2.568 25 G HA2 -0.364 3.596 3.960 0.000 0.000 0.334 25 G HA3 -0.364 3.596 3.960 0.000 0.000 0.334 25 G C 1.006 175.992 174.900 0.144 0.000 1.348 25 G CA 0.329 45.367 45.100 -0.104 0.000 0.949 25 G HN 0.976 nan 8.290 nan 0.000 0.532 26 c N -1.458 117.186 118.600 0.075 0.000 2.505 26 c HA 0.224 4.794 4.570 0.000 0.000 0.279 26 c C 2.084 176.042 174.090 -0.220 0.000 1.316 26 c CA 1.381 57.682 56.329 -0.045 0.000 1.720 26 c CB -1.097 41.324 42.510 -0.148 0.000 2.050 26 c HN 0.643 nan 8.230 nan 0.000 0.493 27 H N -1.440 117.699 119.070 0.115 0.000 2.586 27 H HA 0.190 4.747 4.556 0.000 0.000 0.273 27 H C 0.216 175.633 175.328 0.148 0.000 0.997 27 H CA 0.157 56.273 56.048 0.113 0.000 1.177 27 H CB 0.123 29.940 29.762 0.091 0.000 1.471 27 H HN 0.382 nan 8.280 nan 0.000 0.538 28 c N 2.093 120.860 118.600 0.278 0.000 2.265 28 c HA 0.617 5.188 4.570 0.000 0.000 0.332 28 c C 1.220 175.430 174.090 0.201 0.000 1.248 28 c CA 0.183 56.676 56.329 0.275 0.000 1.727 28 c CB 0.010 42.717 42.510 0.328 0.000 2.348 28 c HN 0.850 nan 8.230 nan 0.000 0.519 29 G N 2.719 111.616 108.800 0.162 0.000 2.362 29 G HA2 0.076 4.036 3.960 0.000 0.000 0.517 29 G HA3 0.076 4.036 3.960 0.000 0.000 0.517 29 G C -0.839 174.110 174.900 0.081 0.000 1.256 29 G CA -0.706 44.438 45.100 0.074 0.000 1.027 29 G HN 0.655 nan 8.290 nan 0.000 0.491 30 V N 1.916 121.858 119.914 0.047 0.000 2.788 30 V HA 0.413 4.533 4.120 0.000 0.000 0.307 30 V C 1.814 177.946 176.094 0.064 0.000 1.069 30 V CA 2.305 64.640 62.300 0.060 0.000 1.173 30 V CB 0.280 32.138 31.823 0.057 0.000 0.925 30 V HN 2.824 nan 8.190 nan 0.000 0.492 31 G N 3.226 112.065 108.800 0.063 0.000 2.598 31 G HA2 0.374 4.334 3.960 0.000 0.000 0.244 31 G HA3 0.374 4.334 3.960 0.000 0.000 0.244 31 G C 0.175 175.112 174.900 0.061 0.000 1.302 31 G CA -0.461 44.672 45.100 0.056 0.000 0.903 31 G HN 2.325 nan 8.290 nan 0.000 0.575 32 G N -1.480 107.328 108.800 0.014 0.000 2.358 32 G HA2 0.712 4.672 3.960 0.000 0.000 0.303 32 G HA3 0.712 4.672 3.960 0.000 0.000 0.303 32 G C -1.016 173.810 174.900 -0.122 0.000 1.537 32 G CA 0.433 45.474 45.100 -0.099 0.000 0.928 32 G HN 1.854 nan 8.290 nan 0.000 0.656 33 R N 0.397 120.721 120.500 -0.293 0.000 2.764 33 R HA 0.578 4.918 4.340 0.000 0.000 0.250 33 R C 0.090 176.315 176.300 -0.124 0.000 1.122 33 R CA 0.651 56.685 56.100 -0.109 0.000 1.022 33 R CB 1.271 31.533 30.300 -0.064 0.000 1.266 33 R HN 2.824 nan 8.270 nan 0.000 0.454 34 G N 1.592 110.413 108.800 0.035 0.000 2.661 34 G HA2 -0.179 3.781 3.960 0.000 0.000 0.685 34 G HA3 -0.179 3.781 3.960 0.000 0.000 0.685 34 G C -0.985 174.042 174.900 0.212 0.000 1.298 34 G CA -0.352 44.797 45.100 0.083 0.000 0.855 34 G HN 0.635 nan 8.290 nan 0.000 0.560 35 S N 1.518 117.308 115.700 0.150 0.000 2.600 35 S HA 0.611 5.081 4.470 0.000 0.000 0.265 35 S C -2.019 172.692 174.600 0.184 0.000 1.325 35 S CA -0.311 57.975 58.200 0.144 0.000 1.002 35 S CB 1.263 64.501 63.200 0.065 0.000 0.921 35 S HN 0.642 nan 8.310 nan 0.000 0.554 36 P HA 0.307 nan 4.420 nan 0.000 0.279 36 P C 0.166 177.433 177.300 -0.055 0.000 1.252 36 P CA -0.639 62.513 63.100 0.086 0.000 0.811 36 P CB 0.709 32.433 31.700 0.040 0.000 1.035 37 K N 1.038 121.323 120.400 -0.192 0.000 3.206 37 K HA 0.102 4.422 4.320 0.000 0.000 0.284 37 K C 0.595 177.079 176.600 -0.194 0.000 1.082 37 K CA 0.060 56.097 56.287 -0.418 0.000 1.536 37 K CB -0.764 31.100 32.500 -1.060 0.000 1.993 37 K HN 0.609 nan 8.250 nan 0.000 0.646 38 D N 0.010 120.335 120.400 -0.126 0.000 2.335 38 D HA -0.071 4.569 4.640 0.000 0.000 0.236 38 D C 1.001 177.347 176.300 0.077 0.000 1.297 38 D CA 0.504 54.552 54.000 0.080 0.000 0.906 38 D CB 0.387 41.339 40.800 0.253 0.000 1.164 38 D HN 0.379 nan 8.370 nan 0.000 0.469 39 A N 0.760 123.631 122.820 0.084 0.000 1.917 39 A HA -0.218 4.103 4.320 0.000 0.000 0.219 39 A C 2.279 179.914 177.584 0.084 0.000 1.182 39 A CA 2.634 54.713 52.037 0.070 0.000 0.633 39 A CB -1.282 17.759 19.000 0.068 0.000 0.819 39 A HN 0.741 nan 8.150 nan 0.000 0.448 40 T N -0.266 114.341 114.554 0.089 0.000 2.737 40 T HA -0.172 4.178 4.350 0.000 0.000 0.269 40 T C 1.691 176.425 174.700 0.056 0.000 1.040 40 T CA 1.690 63.810 62.100 0.033 0.000 1.142 40 T CB -0.378 68.374 68.868 -0.192 0.000 0.861 40 T HN 0.596 nan 8.240 nan 0.000 0.456 41 D N 0.787 121.260 120.400 0.121 0.000 2.183 41 D HA -0.023 4.617 4.640 0.000 0.000 0.203 41 D C 2.266 178.634 176.300 0.114 0.000 0.969 41 D CA 0.725 54.837 54.000 0.187 0.000 0.842 41 D CB -0.052 40.868 40.800 0.200 0.000 0.957 41 D HN 0.293 nan 8.370 nan 0.000 0.484 42 R N -0.502 120.033 120.500 0.057 0.000 2.189 42 R HA -0.023 4.317 4.340 0.000 0.000 0.223 42 R C 2.454 178.762 176.300 0.014 0.000 1.092 42 R CA 0.718 56.815 56.100 -0.004 0.000 0.989 42 R CB -0.363 29.933 30.300 -0.005 0.000 0.876 42 R HN 0.289 nan 8.270 nan 0.000 0.457 43 c N -0.237 118.409 118.600 0.078 0.000 2.446 43 c HA -0.099 4.471 4.570 0.000 0.000 0.277 43 c C 2.844 176.963 174.090 0.048 0.000 1.275 43 c CA 0.191 56.549 56.329 0.048 0.000 1.727 43 c CB -0.734 41.848 42.510 0.120 0.000 2.010 43 c HN 0.594 nan 8.230 nan 0.000 0.486 44 c N 0.162 118.881 118.600 0.198 0.000 2.419 44 c HA -0.070 4.501 4.570 0.000 0.000 0.281 44 c C 2.811 176.955 174.090 0.090 0.000 1.336 44 c CA 1.264 57.715 56.329 0.204 0.000 1.770 44 c CB -1.569 41.126 42.510 0.308 0.000 1.929 44 c HN 0.594 nan 8.230 nan 0.000 0.509 45 V N 1.012 120.910 119.914 -0.027 0.000 2.427 45 V HA -0.160 3.960 4.120 0.000 0.000 0.248 45 V C 2.241 178.293 176.094 -0.071 0.000 1.051 45 V CA 2.779 65.007 62.300 -0.120 0.000 1.048 45 V CB -0.722 30.900 31.823 -0.335 0.000 0.666 45 V HN 0.605 nan 8.190 nan 0.000 0.456 46 T N -0.693 113.827 114.554 -0.057 0.000 2.857 46 T HA -0.144 4.206 4.350 0.000 0.000 0.266 46 T C 1.779 176.439 174.700 -0.067 0.000 1.048 46 T CA 1.596 63.659 62.100 -0.060 0.000 1.139 46 T CB -0.530 68.302 68.868 -0.060 0.000 0.874 46 T HN 0.722 nan 8.240 nan 0.000 0.455 47 H N 1.059 120.020 119.070 -0.180 0.000 2.387 47 H HA -0.113 4.443 4.556 0.000 0.000 0.299 47 H C 1.630 176.770 175.328 -0.312 0.000 1.090 47 H CA 1.515 57.392 56.048 -0.285 0.000 1.332 47 H CB 0.068 29.636 29.762 -0.324 0.000 1.386 47 H HN 0.254 nan 8.280 nan 0.000 0.516 48 D N -0.296 120.007 120.400 -0.162 0.000 2.117 48 D HA -0.123 4.517 4.640 0.000 0.000 0.197 48 D C 2.457 178.689 176.300 -0.112 0.000 0.987 48 D CA 1.050 54.959 54.000 -0.151 0.000 0.829 48 D CB -0.539 40.252 40.800 -0.015 0.000 0.961 48 D HN 0.337 nan 8.370 nan 0.000 0.460 49 c N -0.223 118.327 118.600 -0.083 0.000 2.422 49 c HA -0.092 4.478 4.570 0.000 0.000 0.279 49 c C 2.969 177.025 174.090 -0.057 0.000 1.305 49 c CA -0.072 56.224 56.329 -0.055 0.000 1.757 49 c CB -0.922 41.559 42.510 -0.049 0.000 1.962 49 c HN 0.489 nan 8.230 nan 0.000 0.499 50 c N -0.401 118.140 118.600 -0.098 0.000 2.466 50 c HA -0.068 4.502 4.570 0.000 0.000 0.278 50 c C 2.588 176.690 174.090 0.020 0.000 1.288 50 c CA 0.842 57.129 56.329 -0.070 0.000 1.722 50 c CB -1.305 41.131 42.510 -0.123 0.000 2.017 50 c HN 0.655 nan 8.230 nan 0.000 0.488 51 Y N 1.257 121.392 120.300 -0.274 0.000 2.395 51 Y HA 0.023 4.573 4.550 0.001 0.000 0.293 51 Y C 2.432 178.250 175.900 -0.136 0.000 1.123 51 Y CA 0.853 58.814 58.100 -0.232 0.000 1.227 51 Y CB -0.733 37.569 38.460 -0.264 0.000 1.012 51 Y HN 0.406 nan 8.280 nan 0.000 0.552 52 K N -0.027 120.407 120.400 0.057 0.000 2.097 52 K HA -0.202 4.119 4.320 0.000 0.000 0.206 52 K C 2.264 178.866 176.600 0.003 0.000 1.049 52 K CA 1.294 57.596 56.287 0.024 0.000 0.933 52 K CB -0.128 32.379 32.500 0.010 0.000 0.717 52 K HN 0.140 nan 8.250 nan 0.000 0.442 53 R N 0.759 121.254 120.500 -0.008 0.000 2.096 53 R HA -0.131 4.209 4.340 0.000 0.000 0.235 53 R C 2.081 178.363 176.300 -0.030 0.000 1.127 53 R CA 0.980 57.068 56.100 -0.020 0.000 0.968 53 R CB -0.103 30.181 30.300 -0.026 0.000 0.861 53 R HN 0.019 nan 8.270 nan 0.000 0.440 54 L N 0.837 122.034 121.223 -0.044 0.000 2.005 54 L HA -0.099 4.241 4.340 0.000 0.000 0.207 54 L C 2.316 179.149 176.870 -0.061 0.000 1.072 54 L CA 1.849 56.645 54.840 -0.073 0.000 0.744 54 L CB -0.626 41.349 42.059 -0.140 0.000 0.895 54 L HN 0.237 nan 8.230 nan 0.000 0.433 55 E N -0.448 119.722 120.200 -0.051 0.000 2.085 55 E HA -0.290 4.060 4.350 0.000 0.000 0.194 55 E C 2.235 178.825 176.600 -0.016 0.000 0.994 55 E CA 1.133 57.516 56.400 -0.030 0.000 0.801 55 E CB -0.038 29.658 29.700 -0.007 0.000 0.743 55 E HN 0.209 nan 8.360 nan 0.000 0.453 56 K N 0.516 120.908 120.400 -0.013 0.000 2.074 56 K HA -0.209 4.111 4.320 0.000 0.000 0.209 56 K C 1.961 178.554 176.600 -0.013 0.000 1.048 56 K CA 2.003 58.285 56.287 -0.010 0.000 0.926 56 K CB -0.196 32.299 32.500 -0.010 0.000 0.713 56 K HN 0.078 nan 8.250 nan 0.000 0.444 57 R N 0.310 120.799 120.500 -0.020 0.000 2.388 57 R HA 0.143 4.484 4.340 0.000 0.000 0.247 57 R C 1.372 177.660 176.300 -0.019 0.000 0.931 57 R CA 1.102 57.190 56.100 -0.019 0.000 1.082 57 R CB -0.795 29.491 30.300 -0.023 0.000 1.135 57 R HN 0.561 nan 8.270 nan 0.000 0.525 58 G N -1.367 107.422 108.800 -0.019 0.000 2.141 58 G HA2 -0.209 3.751 3.960 0.000 0.000 0.231 58 G HA3 -0.209 3.751 3.960 0.000 0.000 0.231 58 G C 0.251 175.137 174.900 -0.023 0.000 0.984 58 G CA 0.017 45.107 45.100 -0.016 0.000 0.660 58 G HN 0.639 nan 8.290 nan 0.000 0.525 59 c N 1.151 119.728 118.600 -0.038 0.000 2.401 59 c HA 0.735 5.305 4.570 0.000 0.000 0.365 59 c C 1.577 175.626 174.090 -0.068 0.000 1.250 59 c CA -0.000 56.297 56.329 -0.052 0.000 2.131 59 c CB 0.600 43.066 42.510 -0.073 0.000 2.445 59 c HN 0.837 nan 8.230 nan 0.000 0.550 60 G N 1.897 110.662 108.800 -0.059 0.000 2.636 60 G HA2 0.466 4.426 3.960 0.000 0.000 0.246 60 G HA3 0.466 4.426 3.960 0.000 0.000 0.246 60 G C 0.586 175.382 174.900 -0.175 0.000 1.216 60 G CA 0.681 45.741 45.100 -0.067 0.000 0.854 60 G HN 0.898 nan 8.290 nan 0.000 0.572 61 T N -1.876 112.519 114.554 -0.265 0.000 3.236 61 T HA 0.183 4.533 4.350 0.000 0.000 0.146 61 T C 1.805 176.211 174.700 -0.491 0.000 0.898 61 T CA 0.123 61.878 62.100 -0.575 0.000 0.882 61 T CB -0.080 68.276 68.868 -0.854 0.000 1.609 61 T HN 0.328 nan 8.240 nan 0.000 0.316 62 K N 0.904 121.016 120.400 -0.480 0.000 2.144 62 K HA -0.071 4.249 4.320 0.000 0.000 0.209 62 K C 1.059 177.220 176.600 -0.732 0.000 1.047 62 K CA 1.915 57.864 56.287 -0.564 0.000 0.927 62 K CB -0.419 31.552 32.500 -0.882 0.000 0.716 62 K HN 0.399 nan 8.250 nan 0.000 0.454 63 F N -0.178 119.755 119.950 -0.030 0.000 2.668 63 F HA 0.237 4.764 4.527 0.001 0.000 0.301 63 F C -0.014 175.762 175.800 -0.040 0.000 1.106 63 F CA -0.685 57.302 58.000 -0.022 0.000 1.289 63 F CB 0.340 39.334 39.000 -0.010 0.000 1.006 63 F HN -0.128 nan 8.300 nan 0.000 0.535 64 L N 0.445 121.669 121.223 0.002 0.000 2.280 64 L HA 0.532 4.873 4.340 0.000 0.000 0.287 64 L C 0.297 177.142 176.870 -0.043 0.000 1.023 64 L CA -0.146 54.692 54.840 -0.005 0.000 0.819 64 L CB 0.925 42.965 42.059 -0.031 0.000 1.212 64 L HN -0.124 nan 8.230 nan 0.000 0.420 65 S N 3.950 119.628 115.700 -0.037 0.000 2.572 65 S HA 0.436 4.906 4.470 0.000 0.000 0.279 65 S C -0.737 173.835 174.600 -0.047 0.000 1.341 65 S CA 0.037 58.179 58.200 -0.095 0.000 1.043 65 S CB 0.360 63.537 63.200 -0.039 0.000 0.887 65 S HN 0.585 nan 8.310 nan 0.000 0.516 66 Y N -0.565 119.779 120.300 0.074 0.000 2.715 66 Y HA 0.763 5.313 4.550 0.001 0.000 0.331 66 Y C -1.034 174.950 175.900 0.141 0.000 1.197 66 Y CA -1.721 56.427 58.100 0.080 0.000 1.079 66 Y CB 0.777 39.271 38.460 0.056 0.000 1.298 66 Y HN 0.396 nan 8.280 nan 0.000 0.477 67 K N 1.194 121.881 120.400 0.477 0.000 2.378 67 K HA 0.639 4.960 4.320 0.000 0.000 0.252 67 K C -1.713 175.164 176.600 0.462 0.000 0.931 67 K CA -0.602 55.904 56.287 0.365 0.000 0.794 67 K CB 2.402 34.996 32.500 0.156 0.000 1.181 67 K HN 0.672 nan 8.250 nan 0.000 0.425 68 F N -1.430 118.645 119.950 0.209 0.000 2.726 68 F HA 0.750 5.277 4.527 0.001 0.000 0.324 68 F C -0.668 175.186 175.800 0.090 0.000 1.140 68 F CA -1.120 56.956 58.000 0.127 0.000 0.964 68 F CB 1.490 40.576 39.000 0.144 0.000 1.399 68 F HN 0.398 nan 8.300 nan 0.000 0.491 69 S N 0.816 116.593 115.700 0.129 0.000 2.618 69 S HA 0.746 5.216 4.470 0.000 0.000 0.277 69 S C -1.955 172.720 174.600 0.125 0.000 1.138 69 S CA -0.613 57.587 58.200 -0.000 0.000 0.844 69 S CB 1.708 64.924 63.200 0.025 0.000 1.127 69 S HN 1.291 nan 8.310 nan 0.000 0.474 70 N N 0.660 119.399 118.700 0.064 0.000 2.484 70 N HA 0.398 5.138 4.740 0.000 0.000 0.269 70 N C -1.992 173.548 175.510 0.050 0.000 1.237 70 N CA -0.664 52.445 53.050 0.098 0.000 0.838 70 N CB 1.659 40.234 38.487 0.145 0.000 1.593 70 N HN 0.408 nan 8.380 nan 0.000 0.485 71 S N 0.050 115.778 115.700 0.047 0.000 2.596 71 S HA 0.733 5.203 4.470 0.000 0.000 0.318 71 S C 0.722 175.342 174.600 0.033 0.000 1.097 71 S CA 0.219 58.437 58.200 0.031 0.000 1.080 71 S CB 0.943 64.156 63.200 0.023 0.000 0.991 71 S HN 1.161 nan 8.310 nan 0.000 0.471 72 G N 3.287 112.105 108.800 0.029 0.000 2.556 72 G HA2 -0.321 3.639 3.960 0.000 0.000 0.283 72 G HA3 -0.321 3.639 3.960 0.000 0.000 0.283 72 G C 0.795 175.716 174.900 0.035 0.000 1.177 72 G CA 0.370 45.486 45.100 0.026 0.000 0.978 72 G HN 1.320 nan 8.290 nan 0.000 0.554 73 S N 0.193 115.909 115.700 0.028 0.000 2.577 73 S HA 0.314 4.784 4.470 0.000 0.000 0.219 73 S C 0.946 175.565 174.600 0.032 0.000 0.962 73 S CA 0.900 59.118 58.200 0.029 0.000 0.921 73 S CB 0.301 63.510 63.200 0.014 0.000 0.789 73 S HN 0.817 nan 8.310 nan 0.000 0.497 74 R N 1.550 122.071 120.500 0.035 0.000 2.298 74 R HA 0.501 4.841 4.340 0.000 0.000 0.310 74 R C -1.085 175.252 176.300 0.063 0.000 1.068 74 R CA -0.279 55.841 56.100 0.034 0.000 0.957 74 R CB 0.308 30.624 30.300 0.027 0.000 1.003 74 R HN 0.307 nan 8.270 nan 0.000 0.454 75 I N 3.026 123.632 120.570 0.059 0.000 2.474 75 I HA 0.225 4.395 4.170 0.000 0.000 0.294 75 I C -0.166 176.001 176.117 0.083 0.000 1.005 75 I CA -0.803 60.564 61.300 0.113 0.000 1.113 75 I CB 2.339 40.377 38.000 0.063 0.000 1.289 75 I HN 0.641 nan 8.210 nan 0.000 0.436 76 T N 4.386 119.019 114.554 0.133 0.000 2.847 76 T HA 0.388 4.738 4.350 0.000 0.000 0.291 76 T C -0.516 174.259 174.700 0.125 0.000 0.998 76 T CA -0.453 61.699 62.100 0.087 0.000 0.967 76 T CB 0.522 69.428 68.868 0.063 0.000 0.954 76 T HN 0.601 nan 8.240 nan 0.000 0.441 77 c N 4.622 123.252 118.600 0.050 0.000 2.637 77 c HA 0.704 5.274 4.570 0.000 0.000 0.418 77 c C 1.607 175.729 174.090 0.053 0.000 1.319 77 c CA -0.456 55.893 56.329 0.033 0.000 1.949 77 c CB -1.003 41.456 42.510 -0.085 0.000 2.639 77 c HN 1.098 nan 8.230 nan 0.000 0.594 78 A N 3.725 126.598 122.820 0.089 0.000 2.327 78 A HA 0.318 4.638 4.320 0.000 0.000 0.255 78 A C 0.345 177.951 177.584 0.037 0.000 1.099 78 A CA -0.145 51.931 52.037 0.065 0.000 0.801 78 A CB 0.245 19.296 19.000 0.084 0.000 1.062 78 A HN 0.867 nan 8.150 nan 0.000 0.496 79 K N 0.771 121.186 120.400 0.027 0.000 2.297 79 K HA 0.349 4.669 4.320 0.000 0.000 0.286 79 K C -0.384 176.228 176.600 0.020 0.000 1.053 79 K CA 0.320 56.616 56.287 0.015 0.000 0.940 79 K CB 0.220 32.726 32.500 0.010 0.000 1.019 79 K HN 0.825 nan 8.250 nan 0.000 0.475 80 Q N 1.300 121.109 119.800 0.015 0.000 2.878 80 Q HA 0.135 4.475 4.340 0.000 0.000 0.341 80 Q C -1.338 174.668 176.000 0.010 0.000 0.824 80 Q CA -1.001 54.815 55.803 0.022 0.000 0.811 80 Q CB 1.009 29.771 28.738 0.039 0.000 1.364 80 Q HN 0.783 nan 8.270 nan 0.000 0.514 81 D N -0.242 120.164 120.400 0.010 0.000 2.329 81 D HA 0.117 4.758 4.640 0.000 0.000 0.246 81 D C 0.084 176.379 176.300 -0.009 0.000 1.111 81 D CA -0.065 53.935 54.000 0.001 0.000 0.941 81 D CB 1.481 42.283 40.800 0.004 0.000 1.169 81 D HN 0.424 nan 8.370 nan 0.000 0.441 82 S N 0.902 116.593 115.700 -0.015 0.000 2.406 82 S HA -0.263 4.207 4.470 0.000 0.000 0.242 82 S C 1.944 176.523 174.600 -0.035 0.000 1.079 82 S CA 1.775 59.960 58.200 -0.025 0.000 1.133 82 S CB -0.620 62.566 63.200 -0.024 0.000 1.005 82 S HN 0.667 nan 8.310 nan 0.000 0.443 83 c N 1.020 119.600 118.600 -0.033 0.000 2.462 83 c HA 0.013 4.583 4.570 0.000 0.000 0.278 83 c C 2.755 176.820 174.090 -0.042 0.000 1.253 83 c CA 0.491 56.791 56.329 -0.047 0.000 1.713 83 c CB -1.235 41.250 42.510 -0.042 0.000 2.049 83 c HN 0.558 nan 8.230 nan 0.000 0.477 84 R N 0.967 121.463 120.500 -0.006 0.000 2.115 84 R HA -0.088 4.252 4.340 0.000 0.000 0.230 84 R C 2.302 178.590 176.300 -0.021 0.000 1.111 84 R CA 1.572 57.693 56.100 0.036 0.000 0.976 84 R CB -0.335 30.012 30.300 0.078 0.000 0.870 84 R HN 0.500 nan 8.270 nan 0.000 0.445 85 S N 0.705 116.381 115.700 -0.040 0.000 2.387 85 S HA -0.150 4.320 4.470 0.000 0.000 0.226 85 S C 1.855 176.388 174.600 -0.112 0.000 1.026 85 S CA 0.853 59.009 58.200 -0.073 0.000 0.972 85 S CB -0.044 63.128 63.200 -0.047 0.000 0.814 85 S HN 0.350 nan 8.310 nan 0.000 0.477 86 Q N 0.238 119.981 119.800 -0.095 0.000 2.137 86 Q HA -0.006 4.334 4.340 0.000 0.000 0.198 86 Q C 2.180 178.103 176.000 -0.129 0.000 0.960 86 Q CA 0.707 56.450 55.803 -0.101 0.000 0.847 86 Q CB -0.119 28.573 28.738 -0.077 0.000 0.915 86 Q HN 0.416 nan 8.270 nan 0.000 0.448 87 L N 0.406 121.541 121.223 -0.146 0.000 1.994 87 L HA -0.176 4.165 4.340 0.000 0.000 0.208 87 L C 2.426 179.151 176.870 -0.242 0.000 1.071 87 L CA 1.938 56.675 54.840 -0.172 0.000 0.745 87 L CB -1.213 40.762 42.059 -0.139 0.000 0.892 87 L HN 0.388 nan 8.230 nan 0.000 0.431 88 c N -0.062 118.260 118.600 -0.464 0.000 2.413 88 c HA -0.186 4.384 4.570 0.000 0.000 0.277 88 c C 2.726 176.521 174.090 -0.491 0.000 1.228 88 c CA 1.347 57.106 56.329 -0.951 0.000 1.731 88 c CB -0.896 41.051 42.510 -0.938 0.000 2.042 88 c HN 0.692 nan 8.230 nan 0.000 0.468 89 E N -0.242 119.786 120.200 -0.287 0.000 2.130 89 E HA -0.175 4.175 4.350 0.000 0.000 0.196 89 E C 2.218 178.733 176.600 -0.142 0.000 0.998 89 E CA 1.663 57.954 56.400 -0.182 0.000 0.806 89 E CB -0.563 29.060 29.700 -0.128 0.000 0.738 89 E HN 0.773 nan 8.360 nan 0.000 0.459 90 c N 0.463 118.992 118.600 -0.118 0.000 2.432 90 c HA -0.122 4.448 4.570 0.000 0.000 0.277 90 c C 2.173 176.269 174.090 0.010 0.000 1.249 90 c CA 0.789 57.091 56.329 -0.044 0.000 1.725 90 c CB -0.840 41.665 42.510 -0.008 0.000 2.028 90 c HN 0.470 nan 8.230 nan 0.000 0.477 91 D N 0.565 120.937 120.400 -0.047 0.000 2.084 91 D HA -0.135 4.505 4.640 0.000 0.000 0.194 91 D C 2.186 178.431 176.300 -0.091 0.000 0.990 91 D CA 1.071 55.016 54.000 -0.091 0.000 0.826 91 D CB -0.479 40.268 40.800 -0.087 0.000 0.971 91 D HN 0.439 nan 8.370 nan 0.000 0.453 92 K N 0.376 120.673 120.400 -0.173 0.000 2.034 92 K HA -0.225 4.096 4.320 0.000 0.000 0.214 92 K C 1.959 178.477 176.600 -0.136 0.000 1.051 92 K CA 1.657 57.844 56.287 -0.167 0.000 0.931 92 K CB -0.170 32.232 32.500 -0.164 0.000 0.715 92 K HN 0.089 nan 8.250 nan 0.000 0.446 93 A N 0.628 123.373 122.820 -0.125 0.000 1.930 93 A HA -0.051 4.269 4.320 0.000 0.000 0.217 93 A C 2.268 179.729 177.584 -0.204 0.000 1.175 93 A CA 1.764 53.722 52.037 -0.130 0.000 0.627 93 A CB -0.601 18.339 19.000 -0.100 0.000 0.815 93 A HN 0.500 nan 8.150 nan 0.000 0.443 94 A N 0.106 122.763 122.820 -0.271 0.000 1.858 94 A HA 0.157 4.478 4.320 0.000 0.000 0.216 94 A C 2.551 179.693 177.584 -0.737 0.000 1.190 94 A CA 2.203 53.873 52.037 -0.612 0.000 0.617 94 A CB -1.270 17.251 19.000 -0.797 0.000 0.827 94 A HN 1.156 nan 8.150 nan 0.000 0.443 95 A N -0.204 122.363 122.820 -0.422 0.000 1.940 95 A HA -0.226 4.094 4.320 0.000 0.000 0.221 95 A C 2.301 179.760 177.584 -0.208 0.000 1.190 95 A CA 2.908 54.769 52.037 -0.294 0.000 0.647 95 A CB -1.616 17.294 19.000 -0.151 0.000 0.821 95 A HN 0.916 nan 8.150 nan 0.000 0.457 96 T N -4.302 110.151 114.554 -0.170 0.000 3.148 96 T HA 0.010 4.361 4.350 0.000 0.000 0.253 96 T C 1.527 176.169 174.700 -0.097 0.000 1.134 96 T CA 0.908 62.945 62.100 -0.105 0.000 1.051 96 T CB -0.581 68.238 68.868 -0.081 0.000 0.959 96 T HN 0.539 nan 8.240 nan 0.000 0.525 97 c N -0.176 118.330 118.600 -0.156 0.000 2.520 97 c HA 0.318 4.889 4.570 0.000 0.000 0.291 97 c C 2.124 176.226 174.090 0.019 0.000 1.364 97 c CA -0.374 55.900 56.329 -0.092 0.000 1.781 97 c CB -1.425 40.994 42.510 -0.152 0.000 2.171 97 c HN 0.448 nan 8.230 nan 0.000 0.516 98 F N 2.511 122.348 119.950 -0.188 0.000 2.065 98 F HA -0.061 4.467 4.527 0.000 0.000 0.298 98 F C 2.715 178.442 175.800 -0.121 0.000 1.112 98 F CA 1.609 59.459 58.000 -0.250 0.000 1.212 98 F CB -1.594 37.049 39.000 -0.595 0.000 0.975 98 F HN 0.343 nan 8.300 nan 0.000 0.476 99 A N 0.050 122.916 122.820 0.077 0.000 1.883 99 A HA -0.232 4.089 4.320 0.000 0.000 0.217 99 A C 2.352 179.960 177.584 0.040 0.000 1.186 99 A CA 1.835 53.895 52.037 0.039 0.000 0.624 99 A CB -0.836 18.166 19.000 0.003 0.000 0.822 99 A HN 0.334 nan 8.150 nan 0.000 0.444 100 R N -0.317 120.200 120.500 0.029 0.000 2.241 100 R HA -0.033 4.307 4.340 0.000 0.000 0.224 100 R C 0.449 176.779 176.300 0.049 0.000 1.101 100 R CA 1.201 57.317 56.100 0.027 0.000 0.995 100 R CB -0.162 30.146 30.300 0.013 0.000 0.870 100 R HN 0.545 nan 8.270 nan 0.000 0.463 101 N N 0.280 119.028 118.700 0.080 0.000 2.275 101 N HA 0.002 4.742 4.740 0.000 0.000 0.236 101 N C 0.540 176.129 175.510 0.131 0.000 1.154 101 N CA -0.054 53.054 53.050 0.097 0.000 0.866 101 N CB 0.689 39.241 38.487 0.107 0.000 1.093 101 N HN 0.133 nan 8.380 nan 0.000 0.515 102 K N 1.234 121.699 120.400 0.109 0.000 2.286 102 K HA -0.108 4.212 4.320 0.000 0.000 0.203 102 K C 1.365 178.032 176.600 0.113 0.000 1.045 102 K CA 1.354 57.700 56.287 0.098 0.000 0.935 102 K CB 0.118 32.633 32.500 0.025 0.000 0.737 102 K HN 0.198 nan 8.250 nan 0.000 0.460 103 T N -3.515 111.098 114.554 0.098 0.000 3.086 103 T HA 0.074 4.424 4.350 0.000 0.000 0.250 103 T C 1.217 175.979 174.700 0.103 0.000 1.074 103 T CA 0.327 62.480 62.100 0.087 0.000 0.988 103 T CB 0.474 69.373 68.868 0.052 0.000 0.988 103 T HN 0.014 nan 8.240 nan 0.000 0.530 104 T N -0.224 114.407 114.554 0.130 0.000 3.037 104 T HA 0.182 4.532 4.350 0.000 0.000 0.251 104 T C 0.344 175.146 174.700 0.171 0.000 1.079 104 T CA -0.513 61.662 62.100 0.125 0.000 1.067 104 T CB -0.486 68.454 68.868 0.120 0.000 0.948 104 T HN 0.495 nan 8.240 nan 0.000 0.496 105 Y N 3.804 124.152 120.300 0.080 0.000 2.969 105 Y HA 0.061 4.611 4.550 0.000 0.000 0.339 105 Y C 0.271 176.228 175.900 0.094 0.000 1.272 105 Y CA 0.041 58.204 58.100 0.105 0.000 1.577 105 Y CB 0.135 38.610 38.460 0.025 0.000 1.234 105 Y HN 0.041 nan 8.280 nan 0.000 0.590 106 N N 5.450 124.022 118.700 -0.214 0.000 2.480 106 N HA 0.136 4.877 4.740 0.000 0.000 0.289 106 N C 0.070 175.291 175.510 -0.482 0.000 1.073 106 N CA -0.650 52.221 53.050 -0.299 0.000 0.885 106 N CB 1.520 39.753 38.487 -0.423 0.000 1.421 106 N HN 0.783 nan 8.380 nan 0.000 0.503 107 K N 2.268 122.511 120.400 -0.262 0.000 2.280 107 K HA -0.102 4.218 4.320 0.000 0.000 0.202 107 K C 1.364 177.834 176.600 -0.216 0.000 1.047 107 K CA 1.225 57.407 56.287 -0.175 0.000 0.942 107 K CB 0.231 32.723 32.500 -0.013 0.000 0.739 107 K HN 0.615 nan 8.250 nan 0.000 0.457 108 K N -0.890 119.320 120.400 -0.317 0.000 2.362 108 K HA -0.147 4.174 4.320 0.000 0.000 0.200 108 K C 0.815 177.339 176.600 -0.127 0.000 1.046 108 K CA 1.122 57.281 56.287 -0.214 0.000 0.952 108 K CB -0.064 32.273 32.500 -0.271 0.000 0.753 108 K HN 0.106 nan 8.250 nan 0.000 0.466 109 Y N 1.798 121.875 120.300 -0.371 0.000 2.500 109 Y HA 0.085 4.635 4.550 0.000 0.000 0.270 109 Y C 2.454 177.871 175.900 -0.805 0.000 1.134 109 Y CA -0.404 57.321 58.100 -0.625 0.000 1.293 109 Y CB -0.487 37.364 38.460 -1.015 0.000 1.063 109 Y HN 0.236 nan 8.280 nan 0.000 0.534 110 Q N 0.047 119.544 119.800 -0.504 0.000 2.077 110 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 110 Q C 0.236 176.008 176.000 -0.379 0.000 0.989 110 Q CA 2.147 57.666 55.803 -0.472 0.000 0.853 110 Q CB -0.220 28.279 28.738 -0.398 0.000 0.907 110 Q HN 0.534 nan 8.270 nan 0.000 0.418 111 Y N -1.011 119.290 120.300 0.001 0.000 2.720 111 Y HA 0.198 4.749 4.550 0.000 0.000 0.268 111 Y C -0.829 175.115 175.900 0.073 0.000 1.142 111 Y CA -0.976 57.147 58.100 0.038 0.000 1.193 111 Y CB -0.013 38.406 38.460 -0.067 0.000 1.176 111 Y HN 0.119 nan 8.280 nan 0.000 0.542 112 Y N 2.496 122.819 120.300 0.039 0.000 2.721 112 Y HA 0.011 4.561 4.550 0.001 0.000 0.329 112 Y C 0.854 176.777 175.900 0.038 0.000 1.211 112 Y CA -0.645 57.480 58.100 0.041 0.000 1.512 112 Y CB 0.532 38.982 38.460 -0.017 0.000 1.249 112 Y HN 0.199 nan 8.280 nan 0.000 0.549 113 S N 3.876 119.360 115.700 -0.360 0.000 2.509 113 S HA -0.005 4.465 4.470 0.000 0.000 0.287 113 S C 0.600 174.813 174.600 -0.646 0.000 1.248 113 S CA -0.427 57.475 58.200 -0.496 0.000 1.089 113 S CB 0.432 63.279 63.200 -0.588 0.000 0.900 113 S HN 0.818 nan 8.310 nan 0.000 0.496 114 N N 2.186 120.717 118.700 -0.282 0.000 2.515 114 N HA 0.012 4.752 4.740 0.000 0.000 0.185 114 N C 1.333 176.727 175.510 -0.194 0.000 1.109 114 N CA 0.246 53.206 53.050 -0.151 0.000 0.903 114 N CB 0.043 38.499 38.487 -0.053 0.000 0.969 114 N HN 0.454 nan 8.380 nan 0.000 0.450 115 K N -0.037 120.149 120.400 -0.358 0.000 2.280 115 K HA -0.068 4.252 4.320 0.000 0.000 0.202 115 K C 0.200 176.694 176.600 -0.176 0.000 1.047 115 K CA 1.018 57.119 56.287 -0.309 0.000 0.942 115 K CB -0.152 32.081 32.500 -0.446 0.000 0.739 115 K HN 0.463 nan 8.250 nan 0.000 0.457 116 H N -1.237 117.743 119.070 -0.150 0.000 2.488 116 H HA 0.183 4.739 4.556 0.001 0.000 0.294 116 H C -0.173 175.178 175.328 0.038 0.000 1.088 116 H CA -0.901 55.088 56.048 -0.098 0.000 1.086 116 H CB -0.536 29.083 29.762 -0.239 0.000 1.569 116 H HN -0.047 nan 8.280 nan 0.000 0.548 117 c N 1.311 119.983 118.600 0.120 0.000 2.358 117 c HA 0.582 5.152 4.570 0.000 0.000 0.342 117 c C 0.767 174.910 174.090 0.088 0.000 1.234 117 c CA -0.605 55.806 56.329 0.137 0.000 1.969 117 c CB 1.284 43.837 42.510 0.072 0.000 2.346 117 c HN 0.536 nan 8.230 nan 0.000 0.525 118 R N 1.494 122.045 120.500 0.084 0.000 2.686 118 R HA 0.656 4.996 4.340 0.000 0.000 0.283 118 R C -0.042 176.291 176.300 0.056 0.000 0.978 118 R CA 0.592 56.730 56.100 0.063 0.000 0.897 118 R CB 1.747 32.083 30.300 0.059 0.000 1.192 118 R HN 1.184 nan 8.270 nan 0.000 0.457 119 G N 1.032 109.860 108.800 0.048 0.000 2.483 119 G HA2 -0.186 3.775 3.960 0.000 0.000 0.521 119 G HA3 -0.186 3.775 3.960 0.000 0.000 0.521 119 G C -1.305 173.625 174.900 0.050 0.000 1.278 119 G CA -0.624 44.502 45.100 0.044 0.000 0.965 119 G HN 0.491 nan 8.290 nan 0.000 0.504 120 S N 0.478 116.205 115.700 0.044 0.000 2.400 120 S HA 0.519 4.990 4.470 0.000 0.000 0.295 120 S C 0.680 175.315 174.600 0.058 0.000 1.113 120 S CA 0.625 58.853 58.200 0.045 0.000 1.064 120 S CB 1.063 64.281 63.200 0.031 0.000 0.990 120 S HN 1.030 nan 8.310 nan 0.000 0.502 121 T N 5.497 120.102 114.554 0.084 0.000 2.866 121 T HA 0.103 4.453 4.350 0.000 0.000 0.293 121 T C -2.435 172.307 174.700 0.071 0.000 1.005 121 T CA -1.038 61.142 62.100 0.133 0.000 1.162 121 T CB -0.107 68.856 68.868 0.159 0.000 0.968 121 T HN 0.213 nan 8.240 nan 0.000 0.530 122 P HA 0.219 nan 4.420 nan 0.000 0.264 122 P C -0.446 176.844 177.300 -0.016 0.000 1.229 122 P CA -0.358 62.727 63.100 -0.025 0.000 0.780 122 P CB 0.358 32.007 31.700 -0.086 0.000 0.808 123 R N 4.100 124.599 120.500 -0.003 0.000 2.490 123 R HA 0.362 4.702 4.340 0.000 0.000 0.278 123 R C -0.474 175.818 176.300 -0.013 0.000 1.069 123 R CA -0.172 55.927 56.100 -0.001 0.000 1.080 123 R CB -0.245 30.058 30.300 0.006 0.000 1.030 123 R HN 0.553 nan 8.270 nan 0.000 0.491 124 c N 0.000 118.593 118.600 -0.012 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 124 c CB 0.000 42.496 42.510 -0.023 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568