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_A 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 0.000 175.540 175.510 0.050 0.000 1.280 1 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 1 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 2 L N 0.078 121.314 121.223 0.022 0.000 2.131 2 L HA -0.083 4.257 4.340 0.000 0.000 0.210 2 L C 1.830 178.772 176.870 0.121 0.000 1.092 2 L CA 1.191 56.100 54.840 0.115 0.000 0.759 2 L CB -0.471 41.590 42.059 0.003 0.000 0.903 2 L HN 0.471 nan 8.230 nan 0.000 0.435 3 V N 0.318 120.257 119.914 0.042 0.000 2.307 3 V HA -0.276 3.844 4.120 0.000 0.000 0.245 3 V C 2.011 178.179 176.094 0.123 0.000 1.045 3 V CA 2.202 64.535 62.300 0.055 0.000 1.024 3 V CB -0.811 31.020 31.823 0.012 0.000 0.651 3 V HN 0.540 nan 8.190 nan 0.000 0.449 4 N N -0.111 118.625 118.700 0.061 0.000 2.069 4 N HA -0.236 4.504 4.740 0.000 0.000 0.191 4 N C 1.848 177.473 175.510 0.192 0.000 1.031 4 N CA 1.573 54.677 53.050 0.090 0.000 0.852 4 N CB -0.303 37.932 38.487 -0.421 0.000 1.018 4 N HN 0.411 nan 8.380 nan 0.000 0.423 5 F N 1.703 121.672 119.950 0.033 0.000 2.234 5 F HA -0.124 4.403 4.527 0.000 0.000 0.299 5 F C 2.340 178.157 175.800 0.030 0.000 1.087 5 F CA 1.219 59.241 58.000 0.036 0.000 1.340 5 F CB -0.649 38.404 39.000 0.088 0.000 1.031 5 F HN 0.205 nan 8.300 nan 0.000 0.500 6 H N 0.412 119.452 119.070 -0.051 0.000 2.363 6 H HA -0.036 4.520 4.556 0.000 0.000 0.301 6 H C 2.343 177.642 175.328 -0.047 0.000 1.074 6 H CA 1.460 57.431 56.048 -0.128 0.000 1.354 6 H CB 0.105 29.838 29.762 -0.047 0.000 1.397 6 H HN 0.220 nan 8.280 nan 0.000 0.516 7 R N -0.344 120.251 120.500 0.158 0.000 2.092 7 R HA -0.068 4.272 4.340 0.000 0.000 0.231 7 R C 2.654 179.025 176.300 0.118 0.000 1.119 7 R CA 1.019 57.226 56.100 0.177 0.000 0.970 7 R CB -0.030 30.459 30.300 0.315 0.000 0.864 7 R HN 0.344 nan 8.270 nan 0.000 0.440 8 M N 0.303 119.920 119.600 0.029 0.000 2.117 8 M HA -0.175 4.305 4.480 0.000 0.000 0.262 8 M C 2.208 178.461 176.300 -0.077 0.000 1.065 8 M CA 1.686 56.940 55.300 -0.078 0.000 1.114 8 M CB -0.191 32.307 32.600 -0.170 0.000 1.361 8 M HN 0.139 nan 8.290 nan 0.000 0.408 9 I N -0.267 120.195 120.570 -0.180 0.000 2.286 9 I HA -0.305 3.865 4.170 0.000 0.000 0.248 9 I C 2.411 178.446 176.117 -0.136 0.000 1.115 9 I CA 1.111 62.283 61.300 -0.213 0.000 1.392 9 I CB -0.424 37.343 38.000 -0.387 0.000 1.065 9 I HN 0.223 nan 8.210 nan 0.000 0.418 10 K N 1.515 121.827 120.400 -0.147 0.000 2.026 10 K HA -0.127 4.193 4.320 0.000 0.000 0.208 10 K C 1.999 178.586 176.600 -0.022 0.000 1.048 10 K CA 1.471 57.706 56.287 -0.086 0.000 0.929 10 K CB -0.341 32.126 32.500 -0.054 0.000 0.713 10 K HN 0.185 nan 8.250 nan 0.000 0.439 11 L N 0.278 121.509 121.223 0.014 0.000 1.989 11 L HA -0.234 4.106 4.340 0.000 0.000 0.211 11 L C 2.522 179.405 176.870 0.022 0.000 1.071 11 L CA 2.162 57.028 54.840 0.043 0.000 0.749 11 L CB -1.095 41.023 42.059 0.099 0.000 0.890 11 L HN 0.486 nan 8.230 nan 0.000 0.431 12 T N -5.012 109.546 114.554 0.007 0.000 3.023 12 T HA -0.094 4.256 4.350 0.000 0.000 0.266 12 T C 1.545 176.247 174.700 0.004 0.000 1.093 12 T CA 1.332 63.434 62.100 0.002 0.000 1.129 12 T CB -0.300 68.560 68.868 -0.013 0.000 0.899 12 T HN 0.505 nan 8.240 nan 0.000 0.491 13 T N -3.509 111.044 114.554 -0.002 0.000 2.964 13 T HA 0.506 4.856 4.350 0.000 0.000 0.250 13 T C 1.940 176.627 174.700 -0.021 0.000 0.982 13 T CA 0.767 62.869 62.100 0.003 0.000 0.959 13 T CB -0.117 68.777 68.868 0.043 0.000 1.141 13 T HN 0.928 nan 8.240 nan 0.000 0.494 14 G N 1.736 110.520 108.800 -0.026 0.000 2.179 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 14 G C -0.089 174.778 174.900 -0.054 0.000 0.977 14 G CA 0.289 45.369 45.100 -0.033 0.000 0.641 14 G HN 0.708 nan 8.290 nan 0.000 0.533 15 K N 0.521 120.883 120.400 -0.064 0.000 2.130 15 K HA 0.436 4.756 4.320 0.000 0.000 0.268 15 K C -0.008 176.529 176.600 -0.105 0.000 0.983 15 K CA -0.710 55.520 56.287 -0.094 0.000 0.893 15 K CB 1.239 33.672 32.500 -0.112 0.000 1.066 15 K HN 0.095 nan 8.250 nan 0.000 0.450 16 E N 2.240 122.387 120.200 -0.088 0.000 2.166 16 E HA 0.050 4.400 4.350 0.000 0.000 0.279 16 E C 0.153 176.717 176.600 -0.059 0.000 1.095 16 E CA -0.028 56.340 56.400 -0.052 0.000 0.888 16 E CB 1.279 31.010 29.700 0.052 0.000 1.041 16 E HN 0.755 nan 8.360 nan 0.000 0.414 17 A N 5.102 127.807 122.820 -0.192 0.000 1.929 17 A HA -0.091 4.229 4.320 0.000 0.000 0.216 17 A C 2.092 179.739 177.584 0.105 0.000 1.176 17 A CA 1.498 53.525 52.037 -0.018 0.000 0.628 17 A CB -0.385 18.476 19.000 -0.232 0.000 0.816 17 A HN 0.705 nan 8.150 nan 0.000 0.444 18 A N -0.290 122.668 122.820 0.230 0.000 1.917 18 A HA -0.116 4.204 4.320 0.000 0.000 0.219 18 A C 2.144 179.818 177.584 0.150 0.000 1.182 18 A CA 1.758 53.888 52.037 0.156 0.000 0.633 18 A CB -0.489 18.605 19.000 0.158 0.000 0.819 18 A HN 0.482 nan 8.150 nan 0.000 0.448 19 L N -1.231 120.118 121.223 0.210 0.000 2.298 19 L HA -0.001 4.339 4.340 0.000 0.000 0.209 19 L C 2.504 179.468 176.870 0.157 0.000 1.084 19 L CA 1.001 56.034 54.840 0.322 0.000 0.816 19 L CB -0.060 42.167 42.059 0.279 0.000 0.967 19 L HN 0.309 nan 8.230 nan 0.000 0.460 20 S N -1.289 114.389 115.700 -0.036 0.000 2.470 20 S HA -0.009 4.461 4.470 0.000 0.000 0.225 20 S C 1.202 175.531 174.600 -0.452 0.000 1.006 20 S CA 0.701 58.730 58.200 -0.285 0.000 0.934 20 S CB 0.035 62.906 63.200 -0.548 0.000 0.778 20 S HN 0.354 nan 8.310 nan 0.000 0.517 21 Y N 0.410 120.679 120.300 -0.052 0.000 2.423 21 Y HA 0.353 4.903 4.550 0.000 0.000 0.257 21 Y C 2.344 178.186 175.900 -0.098 0.000 1.087 21 Y CA -0.451 57.564 58.100 -0.141 0.000 1.258 21 Y CB -0.730 37.492 38.460 -0.397 0.000 1.237 21 Y HN 0.236 nan 8.280 nan 0.000 0.517 22 G N 0.415 109.178 108.800 -0.063 0.000 2.503 22 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 22 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 22 G C 0.946 175.461 174.900 -0.641 0.000 1.131 22 G CA 1.565 46.388 45.100 -0.463 0.000 0.756 22 G HN 0.397 nan 8.290 nan 0.000 0.572 23 F N -2.460 117.586 119.950 0.160 0.000 2.746 23 F HA 0.397 4.925 4.527 0.000 0.000 0.320 23 F C 0.455 176.337 175.800 0.136 0.000 1.097 23 F CA -1.923 56.170 58.000 0.156 0.000 1.195 23 F CB -0.363 38.761 39.000 0.206 0.000 1.056 23 F HN -0.043 nan 8.300 nan 0.000 0.562 24 Y N 2.840 123.216 120.300 0.128 0.000 2.881 24 Y HA 0.269 4.819 4.550 0.000 0.000 0.335 24 Y C 1.315 177.242 175.900 0.044 0.000 1.263 24 Y CA 1.210 59.333 58.100 0.039 0.000 1.572 24 Y CB -0.279 38.163 38.460 -0.030 0.000 1.237 24 Y HN 0.436 nan 8.280 nan 0.000 0.568 25 G N 3.247 111.884 108.800 -0.272 0.000 2.566 25 G HA2 -0.341 3.619 3.960 0.000 0.000 0.280 25 G HA3 -0.341 3.619 3.960 0.000 0.000 0.280 25 G C 0.808 175.671 174.900 -0.061 0.000 1.225 25 G CA 0.037 44.959 45.100 -0.296 0.000 0.966 25 G HN 0.867 nan 8.290 nan 0.000 0.560 26 c N -0.524 118.028 118.600 -0.080 0.000 3.019 26 c HA 0.413 4.983 4.570 0.000 0.000 0.295 26 c C 1.776 175.655 174.090 -0.351 0.000 1.256 26 c CA 1.075 57.312 56.329 -0.154 0.000 1.706 26 c CB -0.894 41.476 42.510 -0.233 0.000 2.153 26 c HN 0.633 nan 8.230 nan 0.000 0.618 27 H N -1.696 117.418 119.070 0.073 0.000 3.017 27 H HA 0.170 4.726 4.556 0.000 0.000 0.255 27 H C 0.615 176.013 175.328 0.117 0.000 0.990 27 H CA 0.131 56.232 56.048 0.088 0.000 1.205 27 H CB 0.093 29.898 29.762 0.072 0.000 1.460 27 H HN 0.324 nan 8.280 nan 0.000 0.478 28 c N 2.629 121.376 118.600 0.246 0.000 2.629 28 c HA 0.498 5.068 4.570 0.000 0.000 0.410 28 c C 1.463 175.636 174.090 0.139 0.000 1.339 28 c CA 0.679 57.139 56.329 0.220 0.000 1.810 28 c CB -0.421 42.250 42.510 0.267 0.000 2.549 28 c HN 0.867 nan 8.230 nan 0.000 0.589 29 G N 2.050 110.907 108.800 0.096 0.000 2.526 29 G HA2 0.042 4.002 3.960 0.000 0.000 0.250 29 G HA3 0.042 4.002 3.960 0.000 0.000 0.250 29 G C -0.489 174.449 174.900 0.062 0.000 1.289 29 G CA -0.261 44.850 45.100 0.019 0.000 0.947 29 G HN 1.644 nan 8.290 nan 0.000 0.517 30 V N 1.438 121.383 119.914 0.052 0.000 2.585 30 V HA 0.574 4.694 4.120 0.000 0.000 0.296 30 V C 1.379 177.518 176.094 0.075 0.000 1.035 30 V CA 2.217 64.564 62.300 0.077 0.000 1.084 30 V CB 0.481 32.353 31.823 0.082 0.000 0.953 30 V HN 2.995 nan 8.190 nan 0.000 0.483 31 G N 3.693 112.539 108.800 0.076 0.000 2.615 31 G HA2 0.439 4.399 3.960 0.000 0.000 0.218 31 G HA3 0.439 4.399 3.960 0.000 0.000 0.218 31 G C 0.229 175.156 174.900 0.045 0.000 1.339 31 G CA -0.464 44.670 45.100 0.058 0.000 0.884 31 G HN 2.770 nan 8.290 nan 0.000 0.559 32 G N -0.946 107.846 108.800 -0.013 0.000 2.146 32 G HA2 0.743 4.703 3.960 0.000 0.000 0.261 32 G HA3 0.743 4.703 3.960 0.000 0.000 0.261 32 G C -0.873 173.930 174.900 -0.162 0.000 1.745 32 G CA 0.483 45.493 45.100 -0.151 0.000 0.905 32 G HN 1.881 nan 8.290 nan 0.000 0.746 33 R N 1.287 121.574 120.500 -0.356 0.000 2.680 33 R HA 0.892 5.232 4.340 0.000 0.000 0.269 33 R C 0.502 176.749 176.300 -0.089 0.000 1.026 33 R CA -0.358 55.674 56.100 -0.113 0.000 0.889 33 R CB 1.624 31.896 30.300 -0.046 0.000 1.241 33 R HN 2.467 nan 8.270 nan 0.000 0.463 34 G N 0.951 109.791 108.800 0.067 0.000 2.760 34 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 34 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 34 G C -0.805 174.225 174.900 0.216 0.000 1.359 34 G CA -0.383 44.775 45.100 0.096 0.000 0.861 34 G HN 0.689 nan 8.290 nan 0.000 0.541 35 S N 2.683 118.463 115.700 0.133 0.000 2.580 35 S HA 0.608 5.078 4.470 0.000 0.000 0.274 35 S C -1.635 173.040 174.600 0.124 0.000 1.329 35 S CA -0.263 58.001 58.200 0.107 0.000 1.036 35 S CB 1.478 64.700 63.200 0.037 0.000 0.919 35 S HN 0.778 nan 8.310 nan 0.000 0.515 36 P HA 0.177 nan 4.420 nan 0.000 0.272 36 P C 0.090 177.347 177.300 -0.071 0.000 1.223 36 P CA -0.409 62.724 63.100 0.056 0.000 0.784 36 P CB 0.629 32.315 31.700 -0.023 0.000 0.923 37 K N 1.016 121.289 120.400 -0.210 0.000 2.296 37 K HA 0.009 4.329 4.320 0.000 0.000 0.200 37 K C 0.848 177.345 176.600 -0.171 0.000 1.048 37 K CA 1.287 57.304 56.287 -0.450 0.000 0.966 37 K CB -0.370 31.384 32.500 -1.242 0.000 0.754 37 K HN 0.705 nan 8.250 nan 0.000 0.466 38 D N -3.179 117.208 120.400 -0.021 0.000 3.213 38 D HA 0.137 4.777 4.640 0.000 0.000 0.357 38 D C 0.659 177.011 176.300 0.086 0.000 1.446 38 D CA 0.043 54.092 54.000 0.082 0.000 0.893 38 D CB -0.168 40.749 40.800 0.196 0.000 1.466 38 D HN -0.173 nan 8.370 nan 0.000 0.541 39 A N -0.066 122.812 122.820 0.097 0.000 1.877 39 A HA -0.046 4.274 4.320 0.000 0.000 0.216 39 A C 2.017 179.660 177.584 0.100 0.000 1.186 39 A CA 2.881 54.966 52.037 0.080 0.000 0.620 39 A CB -1.372 17.673 19.000 0.075 0.000 0.822 39 A HN 0.597 nan 8.150 nan 0.000 0.443 40 T N -0.143 114.476 114.554 0.108 0.000 2.708 40 T HA -0.154 4.196 4.350 0.000 0.000 0.266 40 T C 1.739 176.520 174.700 0.136 0.000 1.037 40 T CA 1.648 63.791 62.100 0.072 0.000 1.146 40 T CB -0.413 68.303 68.868 -0.253 0.000 0.865 40 T HN 0.526 nan 8.240 nan 0.000 0.435 41 D N 0.807 121.319 120.400 0.186 0.000 2.144 41 D HA -0.085 4.556 4.640 0.000 0.000 0.199 41 D C 2.238 178.619 176.300 0.135 0.000 0.984 41 D CA 0.884 55.020 54.000 0.227 0.000 0.834 41 D CB -0.211 40.701 40.800 0.187 0.000 0.955 41 D HN 0.283 nan 8.370 nan 0.000 0.465 42 R N -0.570 119.972 120.500 0.070 0.000 2.189 42 R HA -0.051 4.289 4.340 0.000 0.000 0.223 42 R C 2.061 178.368 176.300 0.011 0.000 1.092 42 R CA 0.986 57.085 56.100 -0.002 0.000 0.989 42 R CB -0.343 29.955 30.300 -0.005 0.000 0.876 42 R HN 0.218 nan 8.270 nan 0.000 0.457 43 c N -0.657 117.986 118.600 0.071 0.000 2.457 43 c HA -0.044 4.526 4.570 0.000 0.000 0.278 43 c C 2.740 176.845 174.090 0.024 0.000 1.309 43 c CA 0.285 56.626 56.329 0.020 0.000 1.735 43 c CB -0.748 41.801 42.510 0.064 0.000 1.992 43 c HN 0.680 nan 8.230 nan 0.000 0.493 44 c N -0.021 118.670 118.600 0.151 0.000 2.435 44 c HA -0.046 4.524 4.570 0.000 0.000 0.279 44 c C 2.705 176.861 174.090 0.109 0.000 1.321 44 c CA 0.713 57.146 56.329 0.173 0.000 1.752 44 c CB -1.319 41.352 42.510 0.269 0.000 1.959 44 c HN 0.524 nan 8.230 nan 0.000 0.500 45 V N 1.042 120.963 119.914 0.012 0.000 2.343 45 V HA -0.221 3.899 4.120 0.000 0.000 0.247 45 V C 2.494 178.560 176.094 -0.047 0.000 1.051 45 V CA 2.582 64.818 62.300 -0.106 0.000 1.036 45 V CB -1.061 30.586 31.823 -0.293 0.000 0.654 45 V HN 0.608 nan 8.190 nan 0.000 0.451 46 T N -1.627 112.905 114.554 -0.036 0.000 2.857 46 T HA -0.179 4.171 4.350 0.000 0.000 0.266 46 T C 1.859 176.544 174.700 -0.025 0.000 1.048 46 T CA 1.395 63.472 62.100 -0.038 0.000 1.139 46 T CB -0.350 68.489 68.868 -0.048 0.000 0.874 46 T HN 0.588 nan 8.240 nan 0.000 0.455 47 H N 1.081 120.070 119.070 -0.135 0.000 2.395 47 H HA -0.073 4.483 4.556 0.000 0.000 0.299 47 H C 1.608 176.819 175.328 -0.196 0.000 1.070 47 H CA 1.330 57.249 56.048 -0.214 0.000 1.356 47 H CB 0.041 29.634 29.762 -0.282 0.000 1.401 47 H HN 0.215 nan 8.280 nan 0.000 0.524 48 D N -0.058 120.322 120.400 -0.032 0.000 2.123 48 D HA -0.145 4.495 4.640 0.000 0.000 0.196 48 D C 2.479 178.764 176.300 -0.024 0.000 0.992 48 D CA 1.082 55.068 54.000 -0.023 0.000 0.833 48 D CB -0.543 40.301 40.800 0.073 0.000 0.954 48 D HN 0.325 nan 8.370 nan 0.000 0.455 49 c N -0.305 118.277 118.600 -0.030 0.000 2.453 49 c HA -0.122 4.448 4.570 0.000 0.000 0.277 49 c C 3.022 177.092 174.090 -0.033 0.000 1.262 49 c CA 0.109 56.424 56.329 -0.024 0.000 1.718 49 c CB -0.926 41.566 42.510 -0.031 0.000 2.031 49 c HN 0.496 nan 8.230 nan 0.000 0.480 50 c N -0.311 118.245 118.600 -0.072 0.000 2.413 50 c HA -0.157 4.414 4.570 0.000 0.000 0.276 50 c C 2.590 176.679 174.090 -0.002 0.000 1.236 50 c CA 1.090 57.378 56.329 -0.069 0.000 1.735 50 c CB -1.498 40.933 42.510 -0.132 0.000 2.031 50 c HN 0.663 nan 8.230 nan 0.000 0.474 51 Y N 1.196 121.328 120.300 -0.281 0.000 2.274 51 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 51 Y C 2.552 178.386 175.900 -0.111 0.000 1.145 51 Y CA 1.728 59.695 58.100 -0.221 0.000 1.203 51 Y CB -0.648 37.668 38.460 -0.240 0.000 0.984 51 Y HN 0.406 nan 8.280 nan 0.000 0.533 52 K N 1.046 121.490 120.400 0.074 0.000 2.097 52 K HA -0.176 4.144 4.320 0.000 0.000 0.205 52 K C 2.204 178.807 176.600 0.004 0.000 1.050 52 K CA 1.410 57.720 56.287 0.038 0.000 0.938 52 K CB -0.039 32.481 32.500 0.033 0.000 0.718 52 K HN 0.401 nan 8.250 nan 0.000 0.442 53 R N 0.468 120.962 120.500 -0.010 0.000 2.153 53 R HA -0.031 4.309 4.340 0.000 0.000 0.218 53 R C 2.231 178.508 176.300 -0.039 0.000 1.072 53 R CA 0.637 56.724 56.100 -0.023 0.000 0.990 53 R CB -0.521 29.763 30.300 -0.027 0.000 0.889 53 R HN 0.151 nan 8.270 nan 0.000 0.452 54 L N 1.194 122.381 121.223 -0.059 0.000 2.027 54 L HA -0.075 4.265 4.340 0.000 0.000 0.206 54 L C 2.454 179.279 176.870 -0.074 0.000 1.074 54 L CA 1.573 56.359 54.840 -0.090 0.000 0.745 54 L CB -0.401 41.559 42.059 -0.165 0.000 0.898 54 L HN 0.262 nan 8.230 nan 0.000 0.433 55 E N -0.125 120.037 120.200 -0.063 0.000 2.110 55 E HA -0.216 4.134 4.350 0.000 0.000 0.193 55 E C 2.138 178.725 176.600 -0.021 0.000 0.988 55 E CA 0.803 57.181 56.400 -0.037 0.000 0.804 55 E CB 0.055 29.749 29.700 -0.010 0.000 0.745 55 E HN 0.235 nan 8.360 nan 0.000 0.458 56 K N 0.744 121.133 120.400 -0.018 0.000 2.152 56 K HA -0.157 4.164 4.320 0.000 0.000 0.206 56 K C 1.913 178.503 176.600 -0.016 0.000 1.048 56 K CA 1.168 57.448 56.287 -0.012 0.000 0.933 56 K CB -0.165 32.328 32.500 -0.010 0.000 0.721 56 K HN 0.269 nan 8.250 nan 0.000 0.447 57 R N -0.741 119.744 120.500 -0.024 0.000 2.334 57 R HA 0.178 4.518 4.340 0.000 0.000 0.220 57 R C 0.911 177.197 176.300 -0.024 0.000 0.917 57 R CA 0.645 56.730 56.100 -0.024 0.000 1.073 57 R CB 0.052 30.335 30.300 -0.028 0.000 1.056 57 R HN 0.091 nan 8.270 nan 0.000 0.506 58 G N 0.569 109.354 108.800 -0.024 0.000 2.157 58 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 58 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 58 G C 0.203 175.087 174.900 -0.026 0.000 0.979 58 G CA -0.045 45.042 45.100 -0.021 0.000 0.650 58 G HN 0.400 nan 8.290 nan 0.000 0.529 59 c N 0.706 119.282 118.600 -0.040 0.000 2.520 59 c HA 0.713 5.283 4.570 0.000 0.000 0.376 59 c C 1.610 175.668 174.090 -0.054 0.000 1.268 59 c CA 0.212 56.512 56.329 -0.048 0.000 2.414 59 c CB 0.689 43.155 42.510 -0.073 0.000 2.521 59 c HN 0.833 nan 8.230 nan 0.000 0.618 60 G N 0.635 109.412 108.800 -0.039 0.000 2.537 60 G HA2 0.513 4.473 3.960 0.000 0.000 0.273 60 G HA3 0.513 4.473 3.960 0.000 0.000 0.273 60 G C 0.533 175.374 174.900 -0.099 0.000 1.189 60 G CA 0.546 45.633 45.100 -0.020 0.000 0.881 60 G HN 0.891 nan 8.290 nan 0.000 0.535 61 T N -1.929 112.560 114.554 -0.109 0.000 3.451 61 T HA 0.162 4.512 4.350 0.000 0.000 0.201 61 T C 1.772 176.380 174.700 -0.153 0.000 0.965 61 T CA -0.030 61.862 62.100 -0.346 0.000 1.088 61 T CB -0.046 68.405 68.868 -0.696 0.000 1.251 61 T HN 0.309 nan 8.240 nan 0.000 0.325 62 K N 0.649 121.033 120.400 -0.027 0.000 2.280 62 K HA 0.135 4.455 4.320 0.000 0.000 0.202 62 K C 0.893 177.266 176.600 -0.378 0.000 1.047 62 K CA 1.337 57.550 56.287 -0.124 0.000 0.942 62 K CB -0.236 32.143 32.500 -0.202 0.000 0.739 62 K HN 0.392 nan 8.250 nan 0.000 0.457 63 F N -0.330 119.640 119.950 0.033 0.000 2.706 63 F HA 0.188 4.715 4.527 0.000 0.000 0.313 63 F C 0.190 175.997 175.800 0.012 0.000 1.096 63 F CA -0.724 57.292 58.000 0.026 0.000 1.219 63 F CB 0.416 39.429 39.000 0.021 0.000 1.051 63 F HN -0.146 nan 8.300 nan 0.000 0.568 64 L N 2.056 123.356 121.223 0.128 0.000 2.295 64 L HA 0.378 4.718 4.340 0.000 0.000 0.288 64 L C 0.662 177.573 176.870 0.069 0.000 1.079 64 L CA -0.526 54.370 54.840 0.093 0.000 0.830 64 L CB -0.046 42.055 42.059 0.070 0.000 1.200 64 L HN 0.118 nan 8.230 nan 0.000 0.438 65 S N 4.122 119.842 115.700 0.034 0.000 2.593 65 S HA 0.552 5.022 4.470 0.000 0.000 0.269 65 S C -0.469 174.156 174.600 0.042 0.000 1.334 65 S CA -0.260 57.907 58.200 -0.055 0.000 1.015 65 S CB 0.827 64.003 63.200 -0.039 0.000 0.912 65 S HN 0.603 nan 8.310 nan 0.000 0.541 66 Y N -1.817 118.538 120.300 0.092 0.000 2.689 66 Y HA 0.740 5.290 4.550 0.000 0.000 0.333 66 Y C -1.191 174.794 175.900 0.142 0.000 1.190 66 Y CA -1.665 56.491 58.100 0.093 0.000 1.063 66 Y CB 0.938 39.444 38.460 0.077 0.000 1.294 66 Y HN 0.823 nan 8.280 nan 0.000 0.466 67 K N 1.480 122.134 120.400 0.424 0.000 2.323 67 K HA 0.737 5.057 4.320 0.000 0.000 0.259 67 K C -1.647 175.195 176.600 0.403 0.000 0.947 67 K CA -0.464 56.004 56.287 0.301 0.000 0.819 67 K CB 2.032 34.608 32.500 0.127 0.000 1.109 67 K HN 0.724 nan 8.250 nan 0.000 0.429 68 F N -0.656 119.418 119.950 0.206 0.000 2.613 68 F HA 0.705 5.232 4.527 0.000 0.000 0.314 68 F C -1.056 174.803 175.800 0.099 0.000 1.075 68 F CA -0.827 57.266 58.000 0.156 0.000 0.945 68 F CB 1.812 40.940 39.000 0.214 0.000 1.310 68 F HN 0.645 nan 8.300 nan 0.000 0.467 69 S N 1.464 117.196 115.700 0.054 0.000 2.634 69 S HA 0.781 5.251 4.470 0.000 0.000 0.296 69 S C -1.578 173.085 174.600 0.106 0.000 1.104 69 S CA -0.820 57.336 58.200 -0.074 0.000 0.920 69 S CB 2.115 65.298 63.200 -0.028 0.000 1.111 69 S HN 1.138 nan 8.310 nan 0.000 0.493 70 N N -0.409 118.323 118.700 0.053 0.000 2.329 70 N HA 0.467 5.207 4.740 0.000 0.000 0.282 70 N C -1.896 173.647 175.510 0.054 0.000 1.198 70 N CA -0.613 52.504 53.050 0.111 0.000 0.790 70 N CB 2.031 40.620 38.487 0.170 0.000 1.579 70 N HN 0.533 nan 8.380 nan 0.000 0.475 71 S N 0.212 115.944 115.700 0.054 0.000 2.745 71 S HA 0.621 5.091 4.470 0.000 0.000 0.283 71 S C 0.499 175.121 174.600 0.037 0.000 1.170 71 S CA 0.580 58.800 58.200 0.034 0.000 1.119 71 S CB -0.629 62.588 63.200 0.027 0.000 1.035 71 S HN 1.223 nan 8.310 nan 0.000 0.483 72 G N 3.926 112.747 108.800 0.034 0.000 2.531 72 G HA2 -0.261 3.700 3.960 0.000 0.000 0.274 72 G HA3 -0.261 3.700 3.960 0.000 0.000 0.274 72 G C 0.923 175.849 174.900 0.044 0.000 1.159 72 G CA 0.398 45.517 45.100 0.032 0.000 0.969 72 G HN 0.867 nan 8.290 nan 0.000 0.554 73 S N 1.108 116.831 115.700 0.037 0.000 2.524 73 S HA 0.115 4.585 4.470 0.000 0.000 0.216 73 S C 1.240 175.868 174.600 0.047 0.000 0.987 73 S CA 0.869 59.094 58.200 0.041 0.000 0.909 73 S CB -0.064 63.151 63.200 0.025 0.000 0.781 73 S HN 0.790 nan 8.310 nan 0.000 0.521 74 R N 2.676 123.203 120.500 0.045 0.000 2.248 74 R HA 0.271 4.611 4.340 0.000 0.000 0.328 74 R C -0.123 176.225 176.300 0.080 0.000 1.067 74 R CA -0.179 55.949 56.100 0.046 0.000 0.924 74 R CB 0.127 30.445 30.300 0.031 0.000 1.013 74 R HN 0.220 nan 8.270 nan 0.000 0.454 75 I N 2.170 122.797 120.570 0.094 0.000 2.498 75 I HA 0.423 4.593 4.170 0.000 0.000 0.301 75 I C -1.238 174.958 176.117 0.132 0.000 0.984 75 I CA -0.187 61.217 61.300 0.175 0.000 1.204 75 I CB 2.235 40.383 38.000 0.247 0.000 1.362 75 I HN 0.661 nan 8.210 nan 0.000 0.471 76 T N 6.217 120.879 114.554 0.180 0.000 2.848 76 T HA 0.377 4.727 4.350 0.000 0.000 0.285 76 T C -0.692 174.108 174.700 0.167 0.000 0.995 76 T CA -0.203 61.969 62.100 0.120 0.000 0.970 76 T CB 0.752 69.668 68.868 0.080 0.000 0.976 76 T HN 0.727 nan 8.240 nan 0.000 0.441 77 c N 3.708 122.363 118.600 0.092 0.000 2.415 77 c HA 0.736 5.306 4.570 0.000 0.000 0.369 77 c C 1.424 175.557 174.090 0.071 0.000 1.279 77 c CA -0.760 55.619 56.329 0.083 0.000 1.886 77 c CB -0.852 41.635 42.510 -0.039 0.000 2.468 77 c HN 1.049 nan 8.230 nan 0.000 0.553 78 A N 3.757 126.639 122.820 0.104 0.000 2.346 78 A HA 0.252 4.572 4.320 0.000 0.000 0.255 78 A C 0.357 177.966 177.584 0.042 0.000 1.113 78 A CA -0.092 51.986 52.037 0.069 0.000 0.798 78 A CB 0.220 19.268 19.000 0.080 0.000 1.073 78 A HN 0.869 nan 8.150 nan 0.000 0.502 79 K N 1.007 121.425 120.400 0.031 0.000 2.315 79 K HA 0.179 4.499 4.320 0.000 0.000 0.291 79 K C 0.031 176.646 176.600 0.024 0.000 1.074 79 K CA 0.143 56.442 56.287 0.019 0.000 0.936 79 K CB -0.020 32.489 32.500 0.014 0.000 1.049 79 K HN 0.806 nan 8.250 nan 0.000 0.471 80 Q N 2.335 122.147 119.800 0.020 0.000 2.831 80 Q HA 0.206 4.546 4.340 0.000 0.000 0.322 80 Q C -1.055 174.952 176.000 0.012 0.000 0.923 80 Q CA -1.162 54.656 55.803 0.026 0.000 0.767 80 Q CB 0.702 29.470 28.738 0.050 0.000 1.469 80 Q HN 0.568 nan 8.270 nan 0.000 0.496 81 D N 0.548 120.957 120.400 0.014 0.000 2.390 81 D HA -0.077 4.563 4.640 0.000 0.000 0.236 81 D C 0.828 177.123 176.300 -0.007 0.000 1.189 81 D CA 0.619 54.621 54.000 0.004 0.000 0.887 81 D CB 0.909 41.713 40.800 0.007 0.000 1.198 81 D HN 0.704 nan 8.370 nan 0.000 0.444 82 S N 0.955 116.646 115.700 -0.016 0.000 2.370 82 S HA -0.232 4.238 4.470 0.000 0.000 0.226 82 S C 2.075 176.651 174.600 -0.040 0.000 1.033 82 S CA 1.100 59.283 58.200 -0.029 0.000 1.011 82 S CB -0.990 62.193 63.200 -0.028 0.000 0.852 82 S HN 0.710 nan 8.310 nan 0.000 0.457 83 c N 2.178 120.758 118.600 -0.033 0.000 2.413 83 c HA -0.017 4.554 4.570 0.000 0.000 0.277 83 c C 3.108 177.169 174.090 -0.048 0.000 1.228 83 c CA 1.090 57.392 56.329 -0.044 0.000 1.731 83 c CB -1.297 41.194 42.510 -0.030 0.000 2.042 83 c HN 0.619 nan 8.230 nan 0.000 0.468 84 R N 0.565 121.059 120.500 -0.010 0.000 2.096 84 R HA -0.101 4.239 4.340 0.000 0.000 0.235 84 R C 2.362 178.615 176.300 -0.078 0.000 1.127 84 R CA 1.583 57.694 56.100 0.018 0.000 0.968 84 R CB -0.412 29.944 30.300 0.093 0.000 0.861 84 R HN 0.503 nan 8.270 nan 0.000 0.440 85 S N 1.174 116.832 115.700 -0.070 0.000 2.343 85 S HA -0.186 4.284 4.470 0.000 0.000 0.219 85 S C 1.893 176.404 174.600 -0.148 0.000 1.033 85 S CA 1.180 59.320 58.200 -0.100 0.000 1.014 85 S CB -0.201 62.964 63.200 -0.058 0.000 0.915 85 S HN 0.313 nan 8.310 nan 0.000 0.435 86 Q N 0.296 120.024 119.800 -0.119 0.000 2.135 86 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 86 Q C 2.200 178.098 176.000 -0.170 0.000 0.981 86 Q CA 1.169 56.897 55.803 -0.125 0.000 0.856 86 Q CB -0.297 28.383 28.738 -0.097 0.000 0.902 86 Q HN 0.365 nan 8.270 nan 0.000 0.425 87 L N -0.330 120.774 121.223 -0.198 0.000 2.056 87 L HA -0.154 4.186 4.340 0.000 0.000 0.207 87 L C 2.225 178.856 176.870 -0.398 0.000 1.078 87 L CA 1.710 56.406 54.840 -0.239 0.000 0.749 87 L CB -0.855 41.103 42.059 -0.169 0.000 0.901 87 L HN 0.388 nan 8.230 nan 0.000 0.433 88 c N -0.077 118.129 118.600 -0.658 0.000 2.422 88 c HA -0.088 4.482 4.570 0.000 0.000 0.279 88 c C 2.653 176.447 174.090 -0.494 0.000 1.305 88 c CA 0.832 56.545 56.329 -1.027 0.000 1.757 88 c CB -0.911 41.039 42.510 -0.934 0.000 1.962 88 c HN 0.609 nan 8.230 nan 0.000 0.499 89 E N -0.201 119.815 120.200 -0.308 0.000 2.152 89 E HA -0.111 4.239 4.350 0.000 0.000 0.192 89 E C 2.276 178.774 176.600 -0.170 0.000 0.983 89 E CA 1.257 57.539 56.400 -0.196 0.000 0.818 89 E CB -0.655 28.960 29.700 -0.141 0.000 0.758 89 E HN 0.750 nan 8.360 nan 0.000 0.467 90 c N 1.434 119.935 118.600 -0.164 0.000 2.432 90 c HA -0.121 4.449 4.570 0.000 0.000 0.277 90 c C 2.283 176.319 174.090 -0.090 0.000 1.249 90 c CA 0.720 56.982 56.329 -0.111 0.000 1.725 90 c CB -0.729 41.724 42.510 -0.094 0.000 2.028 90 c HN 0.383 nan 8.230 nan 0.000 0.477 91 D N 0.492 120.773 120.400 -0.199 0.000 2.117 91 D HA -0.124 4.516 4.640 0.000 0.000 0.198 91 D C 2.178 178.344 176.300 -0.224 0.000 0.982 91 D CA 1.048 54.793 54.000 -0.426 0.000 0.828 91 D CB -0.446 40.107 40.800 -0.412 0.000 0.967 91 D HN 0.533 nan 8.370 nan 0.000 0.464 92 K N 0.651 120.932 120.400 -0.198 0.000 2.026 92 K HA -0.102 4.218 4.320 0.000 0.000 0.208 92 K C 1.987 178.502 176.600 -0.142 0.000 1.048 92 K CA 1.351 57.547 56.287 -0.153 0.000 0.929 92 K CB -0.081 32.333 32.500 -0.144 0.000 0.713 92 K HN 0.038 nan 8.250 nan 0.000 0.439 93 A N 0.970 123.703 122.820 -0.144 0.000 1.933 93 A HA -0.088 4.232 4.320 0.000 0.000 0.218 93 A C 2.296 179.749 177.584 -0.218 0.000 1.175 93 A CA 1.864 53.815 52.037 -0.144 0.000 0.628 93 A CB -0.694 18.237 19.000 -0.115 0.000 0.814 93 A HN 0.516 nan 8.150 nan 0.000 0.444 94 A N -0.398 122.253 122.820 -0.283 0.000 1.929 94 A HA 0.297 4.617 4.320 0.000 0.000 0.216 94 A C 2.456 179.566 177.584 -0.790 0.000 1.176 94 A CA 1.668 53.362 52.037 -0.571 0.000 0.628 94 A CB -0.846 17.779 19.000 -0.625 0.000 0.816 94 A HN 0.960 nan 8.150 nan 0.000 0.444 95 A N -0.775 121.820 122.820 -0.374 0.000 1.898 95 A HA -0.057 4.263 4.320 0.000 0.000 0.216 95 A C 2.274 179.738 177.584 -0.201 0.000 1.181 95 A CA 2.211 54.090 52.037 -0.263 0.000 0.620 95 A CB -1.131 17.821 19.000 -0.080 0.000 0.819 95 A HN 0.410 nan 8.150 nan 0.000 0.442 96 T N -1.182 113.270 114.554 -0.171 0.000 2.857 96 T HA -0.162 4.188 4.350 0.000 0.000 0.266 96 T C 1.941 176.580 174.700 -0.102 0.000 1.048 96 T CA 1.250 63.288 62.100 -0.103 0.000 1.139 96 T CB -0.771 68.046 68.868 -0.085 0.000 0.874 96 T HN 0.601 nan 8.240 nan 0.000 0.455 97 c N 1.082 119.572 118.600 -0.183 0.000 2.413 97 c HA -0.096 4.474 4.570 0.000 0.000 0.276 97 c C 2.343 176.426 174.090 -0.012 0.000 1.236 97 c CA 0.444 56.689 56.329 -0.139 0.000 1.735 97 c CB -1.687 40.682 42.510 -0.234 0.000 2.031 97 c HN 0.470 nan 8.230 nan 0.000 0.474 98 F N 1.896 121.757 119.950 -0.149 0.000 2.095 98 F HA -0.045 4.482 4.527 0.000 0.000 0.298 98 F C 2.643 178.401 175.800 -0.071 0.000 1.104 98 F CA 1.325 59.221 58.000 -0.173 0.000 1.232 98 F CB -1.682 37.056 39.000 -0.436 0.000 0.987 98 F HN 0.308 nan 8.300 nan 0.000 0.475 99 A N -0.096 122.796 122.820 0.121 0.000 1.908 99 A HA -0.236 4.084 4.320 0.000 0.000 0.218 99 A C 2.422 180.039 177.584 0.055 0.000 1.181 99 A CA 1.803 53.879 52.037 0.066 0.000 0.627 99 A CB -0.896 18.119 19.000 0.024 0.000 0.818 99 A HN 0.326 nan 8.150 nan 0.000 0.445 100 R N -0.248 120.277 120.500 0.042 0.000 2.152 100 R HA -0.081 4.259 4.340 0.000 0.000 0.232 100 R C 0.096 176.426 176.300 0.050 0.000 1.117 100 R CA 1.484 57.603 56.100 0.032 0.000 0.981 100 R CB -0.138 30.171 30.300 0.013 0.000 0.870 100 R HN 0.526 nan 8.270 nan 0.000 0.451 101 N N 0.417 119.166 118.700 0.081 0.000 2.401 101 N HA 0.005 4.745 4.740 0.000 0.000 0.264 101 N C 0.189 175.768 175.510 0.116 0.000 1.238 101 N CA -0.024 53.082 53.050 0.093 0.000 0.889 101 N CB 1.024 39.573 38.487 0.103 0.000 1.196 101 N HN 0.178 nan 8.380 nan 0.000 0.511 102 K N 0.894 121.354 120.400 0.101 0.000 2.097 102 K HA -0.090 4.230 4.320 0.000 0.000 0.205 102 K C 1.978 178.637 176.600 0.098 0.000 1.050 102 K CA 1.520 57.866 56.287 0.098 0.000 0.938 102 K CB 0.149 32.678 32.500 0.048 0.000 0.718 102 K HN 0.216 nan 8.250 nan 0.000 0.442 103 T N -2.276 112.323 114.554 0.074 0.000 2.833 103 T HA -0.100 4.251 4.350 0.000 0.000 0.269 103 T C 1.672 176.423 174.700 0.085 0.000 1.054 103 T CA 1.726 63.865 62.100 0.064 0.000 1.135 103 T CB -0.422 68.473 68.868 0.045 0.000 0.869 103 T HN 0.033 nan 8.240 nan 0.000 0.466 104 T N 0.525 115.139 114.554 0.101 0.000 3.129 104 T HA 0.169 4.519 4.350 0.000 0.000 0.251 104 T C 0.115 174.903 174.700 0.147 0.000 1.117 104 T CA -0.470 61.693 62.100 0.104 0.000 1.034 104 T CB -0.612 68.311 68.868 0.091 0.000 0.968 104 T HN 0.568 nan 8.240 nan 0.000 0.526 105 Y N 3.731 124.055 120.300 0.039 0.000 2.729 105 Y HA 0.084 4.634 4.550 0.000 0.000 0.331 105 Y C 0.371 176.324 175.900 0.090 0.000 1.208 105 Y CA -0.513 57.618 58.100 0.052 0.000 1.521 105 Y CB 0.034 38.472 38.460 -0.037 0.000 1.233 105 Y HN -0.062 nan 8.280 nan 0.000 0.539 106 N N 6.175 124.802 118.700 -0.122 0.000 2.485 106 N HA 0.065 4.805 4.740 0.000 0.000 0.243 106 N C 0.724 176.003 175.510 -0.385 0.000 0.987 106 N CA -0.260 52.650 53.050 -0.234 0.000 0.940 106 N CB 1.141 39.388 38.487 -0.401 0.000 1.122 106 N HN 0.841 nan 8.380 nan 0.000 0.509 107 K N 3.424 123.723 120.400 -0.170 0.000 2.152 107 K HA -0.144 4.176 4.320 0.000 0.000 0.206 107 K C 1.393 177.896 176.600 -0.162 0.000 1.048 107 K CA 1.432 57.673 56.287 -0.077 0.000 0.933 107 K CB 0.169 32.706 32.500 0.062 0.000 0.721 107 K HN 0.543 nan 8.250 nan 0.000 0.447 108 K N -0.954 119.297 120.400 -0.248 0.000 2.504 108 K HA -0.135 4.185 4.320 0.000 0.000 0.195 108 K C 0.428 176.983 176.600 -0.076 0.000 1.036 108 K CA 0.911 57.091 56.287 -0.180 0.000 0.984 108 K CB 0.046 32.416 32.500 -0.217 0.000 0.788 108 K HN 0.166 nan 8.250 nan 0.000 0.488 109 Y N 1.413 121.522 120.300 -0.319 0.000 2.467 109 Y HA 0.164 4.714 4.550 0.000 0.000 0.250 109 Y C 2.196 177.682 175.900 -0.690 0.000 1.155 109 Y CA -0.895 56.893 58.100 -0.519 0.000 1.249 109 Y CB -0.132 37.740 38.460 -0.979 0.000 1.146 109 Y HN 0.186 nan 8.280 nan 0.000 0.524 110 Q N -0.140 119.424 119.800 -0.394 0.000 2.077 110 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 110 Q C 0.154 175.918 176.000 -0.393 0.000 0.989 110 Q CA 2.012 57.570 55.803 -0.408 0.000 0.853 110 Q CB -0.075 28.376 28.738 -0.478 0.000 0.907 110 Q HN 0.481 nan 8.270 nan 0.000 0.418 111 Y N -1.068 119.274 120.300 0.070 0.000 2.734 111 Y HA 0.195 4.745 4.550 0.000 0.000 0.278 111 Y C -0.970 174.963 175.900 0.055 0.000 1.108 111 Y CA -1.039 57.083 58.100 0.036 0.000 1.211 111 Y CB -0.229 38.178 38.460 -0.089 0.000 1.182 111 Y HN 0.113 nan 8.280 nan 0.000 0.547 112 Y N 1.552 121.882 120.300 0.050 0.000 2.721 112 Y HA 0.026 4.576 4.550 0.000 0.000 0.329 112 Y C 0.704 176.641 175.900 0.061 0.000 1.211 112 Y CA -0.124 58.005 58.100 0.049 0.000 1.512 112 Y CB 0.544 38.969 38.460 -0.059 0.000 1.249 112 Y HN 0.076 nan 8.280 nan 0.000 0.549 113 S N 5.975 121.480 115.700 -0.325 0.000 2.488 113 S HA -0.003 4.467 4.470 0.000 0.000 0.278 113 S C 0.895 175.345 174.600 -0.249 0.000 1.259 113 S CA -0.693 57.336 58.200 -0.284 0.000 1.061 113 S CB 0.557 63.466 63.200 -0.485 0.000 0.910 113 S HN 0.734 nan 8.310 nan 0.000 0.491 114 N N 2.915 121.573 118.700 -0.070 0.000 2.443 114 N HA -0.127 4.613 4.740 0.000 0.000 0.184 114 N C 1.804 177.265 175.510 -0.083 0.000 1.037 114 N CA 0.774 53.818 53.050 -0.009 0.000 0.896 114 N CB -0.141 38.345 38.487 -0.001 0.000 0.959 114 N HN 0.781 nan 8.380 nan 0.000 0.442 115 K N -0.373 119.886 120.400 -0.235 0.000 2.148 115 K HA -0.109 4.211 4.320 0.000 0.000 0.204 115 K C 0.709 177.201 176.600 -0.181 0.000 1.050 115 K CA 1.347 57.487 56.287 -0.245 0.000 0.942 115 K CB -0.434 31.846 32.500 -0.367 0.000 0.724 115 K HN 0.437 nan 8.250 nan 0.000 0.446 116 H N -0.066 118.967 119.070 -0.062 0.000 2.543 116 H HA 0.159 4.715 4.556 0.000 0.000 0.269 116 H C -0.024 175.377 175.328 0.121 0.000 1.005 116 H CA -0.780 55.255 56.048 -0.022 0.000 1.146 116 H CB 0.017 29.662 29.762 -0.195 0.000 1.353 116 H HN 0.145 nan 8.280 nan 0.000 0.595 117 c N 1.880 120.595 118.600 0.192 0.000 2.514 117 c HA 0.702 5.272 4.570 0.000 0.000 0.392 117 c C 1.099 175.241 174.090 0.086 0.000 1.294 117 c CA -0.502 55.915 56.329 0.147 0.000 1.957 117 c CB -0.280 42.271 42.510 0.068 0.000 2.541 117 c HN 0.733 nan 8.230 nan 0.000 0.569 118 R N 1.481 122.026 120.500 0.076 0.000 2.885 118 R HA 0.955 5.295 4.340 0.000 0.000 0.260 118 R C 0.385 176.715 176.300 0.049 0.000 1.107 118 R CA 0.468 56.603 56.100 0.057 0.000 0.978 118 R CB 0.206 30.542 30.300 0.059 0.000 1.227 118 R HN 2.489 nan 8.270 nan 0.000 0.473 119 G N -0.251 108.574 108.800 0.042 0.000 2.627 119 G HA2 0.227 4.187 3.960 0.000 0.000 0.214 119 G HA3 0.227 4.187 3.960 0.000 0.000 0.214 119 G C 0.015 174.941 174.900 0.044 0.000 1.331 119 G CA 0.392 45.515 45.100 0.039 0.000 0.891 119 G HN 2.159 nan 8.290 nan 0.000 0.539 120 S N -0.906 114.820 115.700 0.042 0.000 2.451 120 S HA 0.710 5.180 4.470 0.000 0.000 0.301 120 S C 0.124 174.760 174.600 0.059 0.000 1.116 120 S CA 0.376 58.603 58.200 0.044 0.000 1.093 120 S CB 1.764 64.981 63.200 0.029 0.000 1.017 120 S HN 1.228 nan 8.310 nan 0.000 0.482 121 T N 4.977 119.579 114.554 0.080 0.000 2.916 121 T HA 0.308 4.658 4.350 0.000 0.000 0.303 121 T C -2.166 172.559 174.700 0.041 0.000 1.025 121 T CA -0.378 61.789 62.100 0.112 0.000 1.142 121 T CB -0.168 68.792 68.868 0.152 0.000 0.947 121 T HN 0.528 nan 8.240 nan 0.000 0.544 122 P HA 0.375 nan 4.420 nan 0.000 0.269 122 P C 0.025 177.313 177.300 -0.020 0.000 1.209 122 P CA -0.280 62.798 63.100 -0.036 0.000 0.776 122 P CB 0.376 32.020 31.700 -0.094 0.000 0.876 123 R N 1.232 121.723 120.500 -0.015 0.000 2.490 123 R HA 0.352 4.692 4.340 0.000 0.000 0.278 123 R C 0.344 176.633 176.300 -0.018 0.000 1.069 123 R CA -0.326 55.769 56.100 -0.009 0.000 1.080 123 R CB -0.679 29.617 30.300 -0.006 0.000 1.030 123 R HN 0.669 nan 8.270 nan 0.000 0.491 124 c N 0.000 118.592 118.600 -0.014 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 124 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568