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_F 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 0.000 175.570 175.510 0.100 0.000 1.280 1 N CA 0.000 53.071 53.050 0.034 0.000 0.885 1 N CB 0.000 38.492 38.487 0.009 0.000 1.341 2 L N 0.260 121.545 121.223 0.103 0.000 2.465 2 L HA 0.007 4.347 4.340 0.000 0.000 0.224 2 L C 1.805 178.792 176.870 0.194 0.000 1.145 2 L CA 0.876 55.840 54.840 0.207 0.000 0.834 2 L CB -0.666 41.478 42.059 0.141 0.000 0.944 2 L HN 0.587 nan 8.230 nan 0.000 0.451 3 V N -2.713 117.279 119.914 0.129 0.000 2.346 3 V HA -0.137 3.983 4.120 0.000 0.000 0.244 3 V C 1.863 178.055 176.094 0.164 0.000 1.037 3 V CA 1.642 64.027 62.300 0.141 0.000 1.029 3 V CB -1.119 30.761 31.823 0.095 0.000 0.663 3 V HN 0.397 nan 8.190 nan 0.000 0.454 4 N N 0.860 119.594 118.700 0.056 0.000 2.021 4 N HA -0.247 4.493 4.740 0.000 0.000 0.198 4 N C 1.757 177.300 175.510 0.054 0.000 1.041 4 N CA 2.017 55.038 53.050 -0.048 0.000 0.862 4 N CB -0.516 37.618 38.487 -0.588 0.000 1.048 4 N HN 0.453 nan 8.380 nan 0.000 0.427 5 F N 1.801 121.743 119.950 -0.014 0.000 2.161 5 F HA -0.217 4.310 4.527 0.000 0.000 0.300 5 F C 2.450 178.270 175.800 0.034 0.000 1.089 5 F CA 1.448 59.461 58.000 0.022 0.000 1.282 5 F CB -0.736 38.320 39.000 0.094 0.000 1.010 5 F HN 0.248 nan 8.300 nan 0.000 0.485 6 H N 0.345 119.450 119.070 0.059 0.000 2.353 6 H HA -0.136 4.420 4.556 0.000 0.000 0.300 6 H C 2.217 177.549 175.328 0.007 0.000 1.090 6 H CA 1.924 57.945 56.048 -0.045 0.000 1.327 6 H CB 0.025 29.794 29.762 0.011 0.000 1.383 6 H HN 0.151 nan 8.280 nan 0.000 0.508 7 R N -0.182 120.343 120.500 0.041 0.000 2.092 7 R HA -0.019 4.321 4.340 0.000 0.000 0.231 7 R C 2.867 179.197 176.300 0.050 0.000 1.119 7 R CA 1.171 57.303 56.100 0.054 0.000 0.970 7 R CB -0.228 30.228 30.300 0.260 0.000 0.864 7 R HN 0.374 nan 8.270 nan 0.000 0.440 8 M N -0.191 119.436 119.600 0.046 0.000 2.067 8 M HA -0.148 4.332 4.480 0.000 0.000 0.260 8 M C 2.067 178.354 176.300 -0.022 0.000 1.069 8 M CA 1.782 57.105 55.300 0.037 0.000 1.117 8 M CB -0.354 32.230 32.600 -0.026 0.000 1.334 8 M HN 0.085 nan 8.290 nan 0.000 0.407 9 I N -0.111 120.383 120.570 -0.128 0.000 2.208 9 I HA -0.309 3.861 4.170 0.000 0.000 0.245 9 I C 2.473 178.539 176.117 -0.085 0.000 1.097 9 I CA 1.092 62.320 61.300 -0.120 0.000 1.363 9 I CB -0.510 37.363 38.000 -0.212 0.000 1.051 9 I HN 0.203 nan 8.210 nan 0.000 0.413 10 K N 1.628 121.932 120.400 -0.159 0.000 1.978 10 K HA -0.153 4.167 4.320 0.000 0.000 0.214 10 K C 1.968 178.539 176.600 -0.047 0.000 1.049 10 K CA 1.793 58.001 56.287 -0.132 0.000 0.939 10 K CB -0.745 31.641 32.500 -0.190 0.000 0.721 10 K HN 0.198 nan 8.250 nan 0.000 0.441 11 L N 0.288 121.508 121.223 -0.005 0.000 2.010 11 L HA -0.304 4.036 4.340 0.000 0.000 0.219 11 L C 2.503 179.386 176.870 0.020 0.000 1.077 11 L CA 2.344 57.202 54.840 0.029 0.000 0.773 11 L CB -1.538 40.571 42.059 0.083 0.000 0.892 11 L HN 0.488 nan 8.230 nan 0.000 0.436 12 T N -5.007 109.559 114.554 0.020 0.000 3.014 12 T HA -0.058 4.292 4.350 0.000 0.000 0.263 12 T C 1.625 176.333 174.700 0.013 0.000 1.078 12 T CA 1.175 63.286 62.100 0.018 0.000 1.135 12 T CB -0.262 68.616 68.868 0.017 0.000 0.895 12 T HN 0.541 nan 8.240 nan 0.000 0.480 13 T N -2.780 111.778 114.554 0.008 0.000 3.098 13 T HA 0.533 4.883 4.350 0.000 0.000 0.246 13 T C 1.959 176.645 174.700 -0.022 0.000 0.983 13 T CA 0.820 62.925 62.100 0.008 0.000 1.094 13 T CB -0.160 68.737 68.868 0.049 0.000 1.035 13 T HN 0.966 nan 8.240 nan 0.000 0.456 14 G N 1.465 110.245 108.800 -0.033 0.000 2.179 14 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 14 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 14 G C -0.064 174.793 174.900 -0.072 0.000 0.990 14 G CA -0.160 44.912 45.100 -0.047 0.000 0.646 14 G HN 0.628 nan 8.290 nan 0.000 0.517 15 K N 0.733 121.080 120.400 -0.088 0.000 2.110 15 K HA 0.335 4.655 4.320 0.000 0.000 0.263 15 K C -0.074 176.462 176.600 -0.107 0.000 0.975 15 K CA -0.711 55.493 56.287 -0.140 0.000 0.895 15 K CB 1.354 33.720 32.500 -0.225 0.000 1.060 15 K HN 0.168 nan 8.250 nan 0.000 0.448 16 E N 2.084 122.231 120.200 -0.090 0.000 2.238 16 E HA -0.005 4.345 4.350 0.000 0.000 0.264 16 E C 0.530 177.125 176.600 -0.008 0.000 1.136 16 E CA -0.005 56.397 56.400 0.003 0.000 0.929 16 E CB 0.918 30.632 29.700 0.023 0.000 1.010 16 E HN 0.677 nan 8.360 nan 0.000 0.440 17 A N 5.280 128.119 122.820 0.031 0.000 1.883 17 A HA -0.221 4.099 4.320 0.000 0.000 0.217 17 A C 2.132 179.757 177.584 0.068 0.000 1.186 17 A CA 1.937 54.013 52.037 0.065 0.000 0.624 17 A CB -0.486 18.515 19.000 0.001 0.000 0.822 17 A HN 0.714 nan 8.150 nan 0.000 0.444 18 A N -0.678 122.215 122.820 0.121 0.000 1.865 18 A HA -0.059 4.262 4.320 0.000 0.000 0.217 18 A C 1.984 179.586 177.584 0.029 0.000 1.191 18 A CA 1.934 53.995 52.037 0.041 0.000 0.623 18 A CB -0.449 18.584 19.000 0.054 0.000 0.826 18 A HN 0.402 nan 8.150 nan 0.000 0.444 19 L N -0.545 120.733 121.223 0.092 0.000 2.202 19 L HA 0.056 4.396 4.340 0.000 0.000 0.205 19 L C 2.648 179.498 176.870 -0.033 0.000 1.083 19 L CA 1.783 56.733 54.840 0.182 0.000 0.790 19 L CB -1.629 40.572 42.059 0.237 0.000 0.942 19 L HN 0.310 nan 8.230 nan 0.000 0.452 20 S N -0.750 114.824 115.700 -0.210 0.000 2.383 20 S HA -0.164 4.306 4.470 0.000 0.000 0.229 20 S C 1.715 175.911 174.600 -0.673 0.000 1.030 20 S CA 1.511 59.414 58.200 -0.495 0.000 1.002 20 S CB -0.217 62.493 63.200 -0.816 0.000 0.829 20 S HN 0.421 nan 8.310 nan 0.000 0.467 21 Y N 0.137 120.337 120.300 -0.166 0.000 2.526 21 Y HA 0.344 4.894 4.550 0.000 0.000 0.265 21 Y C 2.478 178.288 175.900 -0.151 0.000 1.092 21 Y CA -0.392 57.568 58.100 -0.233 0.000 1.277 21 Y CB -1.051 37.106 38.460 -0.505 0.000 1.228 21 Y HN 0.233 nan 8.280 nan 0.000 0.507 22 G N 0.587 109.283 108.800 -0.173 0.000 2.717 22 G HA2 -0.313 3.647 3.960 0.000 0.000 0.224 22 G HA3 -0.313 3.647 3.960 0.000 0.000 0.224 22 G C 0.813 175.265 174.900 -0.747 0.000 1.088 22 G CA 2.014 46.747 45.100 -0.612 0.000 0.734 22 G HN 0.475 nan 8.290 nan 0.000 0.616 23 F N -3.346 116.711 119.950 0.177 0.000 2.974 23 F HA 0.349 4.876 4.527 0.000 0.000 0.357 23 F C 0.351 176.268 175.800 0.195 0.000 1.114 23 F CA -1.831 56.284 58.000 0.192 0.000 1.099 23 F CB -0.261 38.885 39.000 0.243 0.000 1.205 23 F HN -0.010 nan 8.300 nan 0.000 0.535 24 Y N 2.768 123.158 120.300 0.150 0.000 2.811 24 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 24 Y C 1.296 177.253 175.900 0.096 0.000 1.247 24 Y CA 1.207 59.352 58.100 0.073 0.000 1.526 24 Y CB -0.007 38.439 38.460 -0.023 0.000 1.284 24 Y HN 0.411 nan 8.280 nan 0.000 0.586 25 G N 3.211 111.800 108.800 -0.351 0.000 2.633 25 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 25 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 25 G C 0.746 175.652 174.900 0.009 0.000 1.310 25 G CA -0.189 44.706 45.100 -0.342 0.000 0.914 25 G HN 0.968 nan 8.290 nan 0.000 0.569 26 c N -0.605 117.965 118.600 -0.050 0.000 2.563 26 c HA 0.278 4.848 4.570 0.000 0.000 0.268 26 c C 1.792 175.768 174.090 -0.190 0.000 1.365 26 c CA 1.257 57.555 56.329 -0.052 0.000 1.754 26 c CB -1.169 41.257 42.510 -0.140 0.000 1.932 26 c HN 0.633 nan 8.230 nan 0.000 0.536 27 H N -2.191 116.933 119.070 0.090 0.000 3.241 27 H HA 0.178 4.734 4.556 0.000 0.000 0.260 27 H C 0.482 175.889 175.328 0.131 0.000 1.084 27 H CA 0.018 56.126 56.048 0.101 0.000 1.203 27 H CB 0.259 30.069 29.762 0.081 0.000 1.524 27 H HN 0.350 nan 8.280 nan 0.000 0.521 28 c N 2.111 120.873 118.600 0.269 0.000 2.527 28 c HA 0.561 5.131 4.570 0.000 0.000 0.396 28 c C 1.355 175.552 174.090 0.178 0.000 1.289 28 c CA 0.526 57.002 56.329 0.244 0.000 2.047 28 c CB 0.131 42.817 42.510 0.292 0.000 2.568 28 c HN 0.848 nan 8.230 nan 0.000 0.573 29 G N 2.145 111.016 108.800 0.119 0.000 2.610 29 G HA2 -0.006 3.954 3.960 0.000 0.000 0.304 29 G HA3 -0.006 3.954 3.960 0.000 0.000 0.304 29 G C -0.747 174.213 174.900 0.099 0.000 1.309 29 G CA -0.527 44.602 45.100 0.048 0.000 0.906 29 G HN 0.841 nan 8.290 nan 0.000 0.521 30 V N 2.234 122.204 119.914 0.094 0.000 2.529 30 V HA 0.478 4.598 4.120 0.000 0.000 0.292 30 V C 1.756 177.917 176.094 0.110 0.000 1.028 30 V CA 2.438 64.804 62.300 0.110 0.000 1.074 30 V CB 0.370 32.261 31.823 0.112 0.000 0.958 30 V HN 2.843 nan 8.190 nan 0.000 0.481 31 G N 4.432 113.298 108.800 0.110 0.000 2.569 31 G HA2 0.306 4.266 3.960 0.000 0.000 0.259 31 G HA3 0.306 4.266 3.960 0.000 0.000 0.259 31 G C 0.341 175.299 174.900 0.097 0.000 1.263 31 G CA -0.404 44.755 45.100 0.098 0.000 0.928 31 G HN 2.394 nan 8.290 nan 0.000 0.572 32 G N -1.458 107.365 108.800 0.038 0.000 2.277 32 G HA2 0.686 4.646 3.960 0.000 0.000 0.272 32 G HA3 0.686 4.646 3.960 0.000 0.000 0.272 32 G C -0.762 174.019 174.900 -0.198 0.000 1.692 32 G CA 0.513 45.549 45.100 -0.107 0.000 0.926 32 G HN 1.945 nan 8.290 nan 0.000 0.720 33 R N 0.849 121.160 120.500 -0.316 0.000 2.837 33 R HA 0.913 5.253 4.340 0.000 0.000 0.271 33 R C 0.736 176.911 176.300 -0.208 0.000 0.993 33 R CA -0.089 55.903 56.100 -0.180 0.000 0.931 33 R CB 1.704 31.964 30.300 -0.066 0.000 1.206 33 R HN 2.554 nan 8.270 nan 0.000 0.474 34 G N 0.901 109.687 108.800 -0.023 0.000 2.752 34 G HA2 -0.259 3.701 3.960 0.000 0.000 0.234 34 G HA3 -0.259 3.701 3.960 0.000 0.000 0.234 34 G C -0.743 174.245 174.900 0.146 0.000 1.367 34 G CA -0.276 44.849 45.100 0.041 0.000 0.879 34 G HN 0.762 nan 8.290 nan 0.000 0.563 35 S N 2.818 118.577 115.700 0.098 0.000 2.552 35 S HA 0.380 4.850 4.470 0.000 0.000 0.289 35 S C -1.660 173.014 174.600 0.124 0.000 1.304 35 S CA 0.183 58.440 58.200 0.094 0.000 1.063 35 S CB 0.966 64.186 63.200 0.034 0.000 0.848 35 S HN 0.755 nan 8.310 nan 0.000 0.499 36 P HA 0.062 nan 4.420 nan 0.000 0.262 36 P C 0.357 177.614 177.300 -0.073 0.000 1.199 36 P CA -0.250 62.896 63.100 0.077 0.000 0.763 36 P CB 0.549 32.258 31.700 0.015 0.000 0.790 37 K N 1.867 122.126 120.400 -0.235 0.000 2.280 37 K HA -0.083 4.237 4.320 0.000 0.000 0.202 37 K C 0.905 177.295 176.600 -0.350 0.000 1.047 37 K CA 1.419 57.388 56.287 -0.530 0.000 0.942 37 K CB -0.161 31.600 32.500 -1.232 0.000 0.739 37 K HN 0.711 nan 8.250 nan 0.000 0.457 38 D N -3.753 116.569 120.400 -0.129 0.000 2.792 38 D HA 0.130 4.770 4.640 0.000 0.000 0.335 38 D C 0.410 176.750 176.300 0.066 0.000 1.353 38 D CA -0.032 53.979 54.000 0.019 0.000 0.839 38 D CB 0.132 41.014 40.800 0.137 0.000 1.396 38 D HN -0.192 nan 8.370 nan 0.000 0.479 39 A N -0.393 122.480 122.820 0.089 0.000 1.972 39 A HA -0.054 4.266 4.320 0.000 0.000 0.219 39 A C 1.788 179.443 177.584 0.119 0.000 1.169 39 A CA 2.480 54.568 52.037 0.085 0.000 0.635 39 A CB -1.120 17.926 19.000 0.077 0.000 0.810 39 A HN 0.624 nan 8.150 nan 0.000 0.446 40 T N -0.724 113.934 114.554 0.174 0.000 2.995 40 T HA -0.061 4.289 4.350 0.000 0.000 0.269 40 T C 1.447 176.296 174.700 0.248 0.000 1.091 40 T CA 1.281 63.503 62.100 0.204 0.000 1.128 40 T CB -0.159 68.789 68.868 0.132 0.000 0.891 40 T HN 0.468 nan 8.240 nan 0.000 0.492 41 D N 0.754 121.299 120.400 0.242 0.000 2.240 41 D HA 0.055 4.695 4.640 0.000 0.000 0.206 41 D C 2.340 178.713 176.300 0.122 0.000 0.963 41 D CA 0.245 54.382 54.000 0.228 0.000 0.863 41 D CB -0.006 40.895 40.800 0.169 0.000 0.973 41 D HN -0.066 nan 8.370 nan 0.000 0.501 42 R N 0.322 120.860 120.500 0.063 0.000 2.091 42 R HA -0.112 4.228 4.340 0.000 0.000 0.238 42 R C 2.309 178.610 176.300 0.003 0.000 1.136 42 R CA 0.865 56.962 56.100 -0.004 0.000 0.959 42 R CB -1.158 29.147 30.300 0.008 0.000 0.856 42 R HN 0.307 nan 8.270 nan 0.000 0.437 43 c N -0.581 118.051 118.600 0.054 0.000 2.396 43 c HA -0.188 4.382 4.570 0.000 0.000 0.277 43 c C 2.936 177.024 174.090 -0.003 0.000 1.231 43 c CA 0.633 56.970 56.329 0.014 0.000 1.775 43 c CB -1.304 41.246 42.510 0.067 0.000 2.036 43 c HN 0.539 nan 8.230 nan 0.000 0.484 44 c N 0.811 119.475 118.600 0.107 0.000 2.468 44 c HA 0.010 4.580 4.570 0.000 0.000 0.277 44 c C 2.730 176.845 174.090 0.042 0.000 1.400 44 c CA 1.077 57.482 56.329 0.128 0.000 1.770 44 c CB -1.434 41.226 42.510 0.251 0.000 1.905 44 c HN 0.671 nan 8.230 nan 0.000 0.519 45 V N -0.019 119.838 119.914 -0.096 0.000 2.809 45 V HA -0.089 4.031 4.120 0.000 0.000 0.256 45 V C 1.836 177.855 176.094 -0.125 0.000 1.080 45 V CA 2.570 64.718 62.300 -0.254 0.000 1.102 45 V CB -1.314 30.261 31.823 -0.413 0.000 0.705 45 V HN 0.529 nan 8.190 nan 0.000 0.475 46 T N -1.264 113.240 114.554 -0.084 0.000 3.009 46 T HA 0.004 4.354 4.350 0.000 0.000 0.258 46 T C 1.835 176.486 174.700 -0.082 0.000 1.063 46 T CA 1.311 63.362 62.100 -0.081 0.000 1.139 46 T CB -0.482 68.337 68.868 -0.081 0.000 0.890 46 T HN 0.692 nan 8.240 nan 0.000 0.471 47 H N 1.390 120.343 119.070 -0.195 0.000 2.403 47 H HA -0.053 4.503 4.556 0.000 0.000 0.298 47 H C 1.371 176.502 175.328 -0.329 0.000 1.059 47 H CA 1.257 57.114 56.048 -0.318 0.000 1.363 47 H CB 0.108 29.654 29.762 -0.360 0.000 1.410 47 H HN 0.203 nan 8.280 nan 0.000 0.528 48 D N -0.031 120.332 120.400 -0.061 0.000 2.123 48 D HA -0.143 4.497 4.640 0.000 0.000 0.196 48 D C 2.464 178.737 176.300 -0.045 0.000 0.992 48 D CA 1.034 55.010 54.000 -0.040 0.000 0.833 48 D CB -0.640 40.190 40.800 0.051 0.000 0.954 48 D HN 0.311 nan 8.370 nan 0.000 0.455 49 c N -0.167 118.397 118.600 -0.060 0.000 2.425 49 c HA -0.125 4.445 4.570 0.000 0.000 0.277 49 c C 3.016 177.070 174.090 -0.059 0.000 1.280 49 c CA 0.215 56.514 56.329 -0.050 0.000 1.744 49 c CB -0.864 41.611 42.510 -0.058 0.000 1.989 49 c HN 0.509 nan 8.230 nan 0.000 0.491 50 c N -0.692 117.843 118.600 -0.107 0.000 2.466 50 c HA -0.057 4.513 4.570 0.000 0.000 0.278 50 c C 2.607 176.691 174.090 -0.011 0.000 1.288 50 c CA 0.796 57.066 56.329 -0.099 0.000 1.722 50 c CB -1.418 40.981 42.510 -0.185 0.000 2.017 50 c HN 0.646 nan 8.230 nan 0.000 0.488 51 Y N 1.409 121.550 120.300 -0.264 0.000 2.242 51 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 51 Y C 2.474 178.301 175.900 -0.122 0.000 1.137 51 Y CA 1.631 59.602 58.100 -0.217 0.000 1.181 51 Y CB -0.869 37.459 38.460 -0.220 0.000 0.989 51 Y HN 0.422 nan 8.280 nan 0.000 0.527 52 K N 0.510 120.952 120.400 0.069 0.000 1.991 52 K HA -0.247 4.073 4.320 0.000 0.000 0.212 52 K C 2.424 179.024 176.600 0.001 0.000 1.049 52 K CA 1.744 58.049 56.287 0.030 0.000 0.932 52 K CB -0.198 32.316 32.500 0.024 0.000 0.717 52 K HN 0.105 nan 8.250 nan 0.000 0.441 53 R N 0.226 120.719 120.500 -0.012 0.000 2.113 53 R HA -0.202 4.138 4.340 0.000 0.000 0.244 53 R C 2.164 178.441 176.300 -0.038 0.000 1.142 53 R CA 1.841 57.925 56.100 -0.026 0.000 0.953 53 R CB -0.336 29.943 30.300 -0.035 0.000 0.860 53 R HN 0.192 nan 8.270 nan 0.000 0.438 54 L N 1.073 122.265 121.223 -0.051 0.000 2.156 54 L HA -0.055 4.285 4.340 0.000 0.000 0.208 54 L C 2.079 178.899 176.870 -0.083 0.000 1.095 54 L CA 1.653 56.441 54.840 -0.087 0.000 0.770 54 L CB -0.528 41.442 42.059 -0.149 0.000 0.914 54 L HN 0.231 nan 8.230 nan 0.000 0.439 55 E N -0.540 119.621 120.200 -0.064 0.000 2.038 55 E HA -0.255 4.095 4.350 0.000 0.000 0.195 55 E C 2.098 178.681 176.600 -0.027 0.000 1.000 55 E CA 1.469 57.843 56.400 -0.042 0.000 0.803 55 E CB -0.016 29.676 29.700 -0.014 0.000 0.750 55 E HN 0.321 nan 8.360 nan 0.000 0.448 56 K N -0.625 119.763 120.400 -0.020 0.000 2.280 56 K HA -0.122 4.199 4.320 0.000 0.000 0.202 56 K C 2.243 178.832 176.600 -0.019 0.000 1.047 56 K CA 1.346 57.624 56.287 -0.014 0.000 0.942 56 K CB -0.038 32.455 32.500 -0.011 0.000 0.739 56 K HN 0.027 nan 8.250 nan 0.000 0.457 57 R N 0.424 120.907 120.500 -0.028 0.000 2.276 57 R HA 0.104 4.444 4.340 0.000 0.000 0.196 57 R C 1.535 177.819 176.300 -0.027 0.000 0.961 57 R CA 1.124 57.207 56.100 -0.028 0.000 1.024 57 R CB -0.636 29.642 30.300 -0.036 0.000 0.940 57 R HN 0.400 nan 8.270 nan 0.000 0.480 58 G N -1.898 106.885 108.800 -0.029 0.000 2.163 58 G HA2 -0.184 3.777 3.960 0.000 0.000 0.213 58 G HA3 -0.184 3.777 3.960 0.000 0.000 0.213 58 G C 0.341 175.223 174.900 -0.030 0.000 0.991 58 G CA -0.056 45.031 45.100 -0.023 0.000 0.653 58 G HN 0.629 nan 8.290 nan 0.000 0.518 59 c N 1.226 119.798 118.600 -0.048 0.000 2.604 59 c HA 0.662 5.232 4.570 0.000 0.000 0.396 59 c C 1.621 175.665 174.090 -0.076 0.000 1.282 59 c CA 0.298 56.590 56.329 -0.062 0.000 2.292 59 c CB 0.541 42.999 42.510 -0.087 0.000 2.633 59 c HN 0.844 nan 8.230 nan 0.000 0.620 60 G N 1.408 110.168 108.800 -0.066 0.000 2.467 60 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 60 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 60 G C 0.640 175.429 174.900 -0.185 0.000 1.227 60 G CA 0.539 45.597 45.100 -0.070 0.000 0.835 60 G HN 0.907 nan 8.290 nan 0.000 0.556 61 T N -0.866 113.505 114.554 -0.306 0.000 3.447 61 T HA 0.154 4.504 4.350 0.000 0.000 0.218 61 T C 1.832 176.225 174.700 -0.512 0.000 0.972 61 T CA 0.030 61.741 62.100 -0.649 0.000 1.264 61 T CB -0.024 68.199 68.868 -1.075 0.000 1.284 61 T HN 0.321 nan 8.240 nan 0.000 0.361 62 K N 0.454 120.580 120.400 -0.457 0.000 2.283 62 K HA 0.151 4.471 4.320 0.000 0.000 0.202 62 K C 0.678 176.902 176.600 -0.626 0.000 1.048 62 K CA 1.100 57.099 56.287 -0.481 0.000 0.948 62 K CB -0.157 31.939 32.500 -0.672 0.000 0.742 62 K HN 0.346 nan 8.250 nan 0.000 0.458 63 F N -0.312 119.636 119.950 -0.002 0.000 2.729 63 F HA 0.212 4.739 4.527 0.000 0.000 0.315 63 F C 0.069 175.871 175.800 0.002 0.000 1.102 63 F CA -0.851 57.157 58.000 0.013 0.000 1.204 63 F CB 0.326 39.333 39.000 0.012 0.000 1.052 63 F HN -0.141 nan 8.300 nan 0.000 0.551 64 L N 1.376 122.626 121.223 0.045 0.000 2.292 64 L HA 0.509 4.849 4.340 0.000 0.000 0.284 64 L C 0.411 177.322 176.870 0.067 0.000 1.065 64 L CA -0.440 54.432 54.840 0.055 0.000 0.806 64 L CB 0.736 42.803 42.059 0.013 0.000 1.175 64 L HN 0.097 nan 8.230 nan 0.000 0.431 65 S N 3.812 119.550 115.700 0.063 0.000 2.617 65 S HA 0.739 5.209 4.470 0.000 0.000 0.283 65 S C -0.752 173.912 174.600 0.107 0.000 1.189 65 S CA -0.595 57.612 58.200 0.011 0.000 1.036 65 S CB 1.274 64.466 63.200 -0.012 0.000 1.014 65 S HN 0.558 nan 8.310 nan 0.000 0.522 66 Y N -1.261 119.085 120.300 0.077 0.000 2.576 66 Y HA 0.681 5.231 4.550 0.000 0.000 0.346 66 Y C -0.810 175.195 175.900 0.174 0.000 1.018 66 Y CA -1.458 56.696 58.100 0.091 0.000 1.050 66 Y CB 1.156 39.652 38.460 0.060 0.000 1.280 66 Y HN 0.491 nan 8.280 nan 0.000 0.474 67 K N 3.240 123.871 120.400 0.386 0.000 2.227 67 K HA 0.420 4.740 4.320 0.000 0.000 0.280 67 K C -1.271 175.631 176.600 0.503 0.000 1.041 67 K CA -0.225 56.246 56.287 0.306 0.000 0.905 67 K CB 1.011 33.604 32.500 0.156 0.000 1.068 67 K HN 0.746 nan 8.250 nan 0.000 0.470 68 F N -1.175 118.903 119.950 0.213 0.000 2.664 68 F HA 0.662 5.189 4.527 0.000 0.000 0.329 68 F C -0.639 175.224 175.800 0.105 0.000 1.090 68 F CA -1.361 56.751 58.000 0.186 0.000 0.978 68 F CB 1.084 40.252 39.000 0.281 0.000 1.378 68 F HN 0.437 nan 8.300 nan 0.000 0.495 69 S N 0.887 116.535 115.700 -0.086 0.000 2.549 69 S HA 0.727 5.197 4.470 0.000 0.000 0.280 69 S C -1.509 173.071 174.600 -0.035 0.000 1.109 69 S CA -0.889 57.193 58.200 -0.197 0.000 0.905 69 S CB 1.936 65.084 63.200 -0.087 0.000 1.081 69 S HN 1.016 nan 8.310 nan 0.000 0.477 70 N N 0.134 118.802 118.700 -0.053 0.000 2.457 70 N HA 0.683 5.423 4.740 0.000 0.000 0.290 70 N C -1.384 174.135 175.510 0.015 0.000 1.232 70 N CA -0.940 52.136 53.050 0.045 0.000 0.852 70 N CB 1.682 40.215 38.487 0.077 0.000 1.313 70 N HN 0.526 nan 8.380 nan 0.000 0.522 71 S N -1.227 114.491 115.700 0.029 0.000 2.706 71 S HA 0.628 5.098 4.470 0.000 0.000 0.270 71 S C 0.398 175.011 174.600 0.021 0.000 1.163 71 S CA 0.066 58.275 58.200 0.015 0.000 1.042 71 S CB 0.402 63.608 63.200 0.011 0.000 1.079 71 S HN 1.167 nan 8.310 nan 0.000 0.474 72 G N 3.538 112.348 108.800 0.017 0.000 2.557 72 G HA2 -0.263 3.697 3.960 0.000 0.000 0.292 72 G HA3 -0.263 3.697 3.960 0.000 0.000 0.292 72 G C 0.541 175.458 174.900 0.028 0.000 1.162 72 G CA 0.582 45.693 45.100 0.018 0.000 0.964 72 G HN 1.039 nan 8.290 nan 0.000 0.541 73 S N 0.797 116.515 115.700 0.031 0.000 2.846 73 S HA 0.321 4.791 4.470 0.000 0.000 0.249 73 S C 0.601 175.230 174.600 0.048 0.000 1.028 73 S CA 0.138 58.363 58.200 0.041 0.000 1.043 73 S CB 0.539 63.755 63.200 0.028 0.000 0.990 73 S HN 0.756 nan 8.310 nan 0.000 0.564 74 R N 2.543 123.071 120.500 0.046 0.000 2.297 74 R HA 0.396 4.736 4.340 0.000 0.000 0.308 74 R C -1.230 175.118 176.300 0.079 0.000 1.029 74 R CA -0.071 56.058 56.100 0.048 0.000 0.929 74 R CB 0.286 30.606 30.300 0.033 0.000 1.046 74 R HN 0.067 nan 8.270 nan 0.000 0.461 75 I N 3.292 123.921 120.570 0.098 0.000 2.509 75 I HA 0.313 4.483 4.170 0.000 0.000 0.293 75 I C -0.295 175.906 176.117 0.139 0.000 1.020 75 I CA -0.736 60.670 61.300 0.176 0.000 1.088 75 I CB 1.906 40.037 38.000 0.219 0.000 1.267 75 I HN 0.540 nan 8.210 nan 0.000 0.430 76 T N 3.653 118.307 114.554 0.166 0.000 2.864 76 T HA 0.321 4.671 4.350 0.000 0.000 0.299 76 T C -0.201 174.600 174.700 0.168 0.000 1.011 76 T CA -0.331 61.839 62.100 0.117 0.000 0.975 76 T CB 0.879 69.790 68.868 0.072 0.000 0.962 76 T HN 0.551 nan 8.240 nan 0.000 0.448 77 c N 3.415 122.089 118.600 0.123 0.000 2.637 77 c HA 0.664 5.234 4.570 0.000 0.000 0.418 77 c C 1.513 175.656 174.090 0.089 0.000 1.319 77 c CA -0.577 55.822 56.329 0.117 0.000 1.949 77 c CB -0.938 41.565 42.510 -0.011 0.000 2.639 77 c HN 1.032 nan 8.230 nan 0.000 0.594 78 A N 3.317 126.209 122.820 0.121 0.000 2.332 78 A HA 0.331 4.652 4.320 0.000 0.000 0.258 78 A C 0.322 177.936 177.584 0.050 0.000 1.087 78 A CA -0.315 51.772 52.037 0.082 0.000 0.802 78 A CB 0.209 19.270 19.000 0.100 0.000 1.042 78 A HN 0.891 nan 8.150 nan 0.000 0.489 79 K N 1.356 121.776 120.400 0.034 0.000 2.361 79 K HA 0.122 4.443 4.320 0.000 0.000 0.283 79 K C -0.075 176.542 176.600 0.027 0.000 1.078 79 K CA 0.683 56.983 56.287 0.021 0.000 1.041 79 K CB -0.162 32.347 32.500 0.016 0.000 0.932 79 K HN 0.774 nan 8.250 nan 0.000 0.462 80 Q N 2.137 121.951 119.800 0.023 0.000 2.882 80 Q HA 0.160 4.500 4.340 0.000 0.000 0.315 80 Q C -1.248 174.758 176.000 0.011 0.000 1.004 80 Q CA -1.085 54.734 55.803 0.028 0.000 0.777 80 Q CB 1.278 30.044 28.738 0.046 0.000 1.506 80 Q HN 0.764 nan 8.270 nan 0.000 0.489 81 D N -0.795 119.612 120.400 0.012 0.000 2.419 81 D HA -0.029 4.611 4.640 0.000 0.000 0.236 81 D C 0.304 176.598 176.300 -0.011 0.000 1.165 81 D CA 0.191 54.191 54.000 0.001 0.000 0.882 81 D CB 0.664 41.467 40.800 0.004 0.000 1.201 81 D HN 0.432 nan 8.370 nan 0.000 0.443 82 S N 1.120 116.809 115.700 -0.019 0.000 2.380 82 S HA -0.310 4.160 4.470 0.000 0.000 0.229 82 S C 1.896 176.468 174.600 -0.046 0.000 1.043 82 S CA 0.963 59.144 58.200 -0.032 0.000 1.038 82 S CB -0.867 62.314 63.200 -0.031 0.000 0.872 82 S HN 0.722 nan 8.310 nan 0.000 0.456 83 c N 1.794 120.370 118.600 -0.040 0.000 2.432 83 c HA -0.017 4.553 4.570 0.000 0.000 0.277 83 c C 3.000 177.050 174.090 -0.067 0.000 1.249 83 c CA 0.754 57.050 56.329 -0.055 0.000 1.725 83 c CB -1.111 41.375 42.510 -0.040 0.000 2.028 83 c HN 0.582 nan 8.230 nan 0.000 0.477 84 R N 0.337 120.816 120.500 -0.035 0.000 2.093 84 R HA -0.058 4.282 4.340 0.000 0.000 0.224 84 R C 2.361 178.613 176.300 -0.080 0.000 1.101 84 R CA 1.446 57.535 56.100 -0.018 0.000 0.979 84 R CB -0.394 29.940 30.300 0.056 0.000 0.877 84 R HN 0.462 nan 8.270 nan 0.000 0.441 85 S N 0.897 116.555 115.700 -0.069 0.000 2.356 85 S HA -0.168 4.303 4.470 0.000 0.000 0.223 85 S C 1.882 176.395 174.600 -0.145 0.000 1.032 85 S CA 1.043 59.184 58.200 -0.098 0.000 1.005 85 S CB -0.142 63.021 63.200 -0.060 0.000 0.867 85 S HN 0.247 nan 8.310 nan 0.000 0.449 86 Q N 0.688 120.414 119.800 -0.125 0.000 2.123 86 Q HA 0.040 4.380 4.340 0.000 0.000 0.199 86 Q C 2.248 178.142 176.000 -0.176 0.000 0.966 86 Q CA 0.838 56.562 55.803 -0.131 0.000 0.845 86 Q CB -0.540 28.137 28.738 -0.102 0.000 0.907 86 Q HN 0.509 nan 8.270 nan 0.000 0.439 87 L N 0.119 121.221 121.223 -0.202 0.000 2.042 87 L HA -0.166 4.174 4.340 0.000 0.000 0.210 87 L C 2.507 179.123 176.870 -0.423 0.000 1.076 87 L CA 1.948 56.639 54.840 -0.249 0.000 0.749 87 L CB -0.825 41.104 42.059 -0.216 0.000 0.893 87 L HN 0.316 nan 8.230 nan 0.000 0.432 88 c N -0.307 117.906 118.600 -0.644 0.000 2.450 88 c HA -0.038 4.532 4.570 0.000 0.000 0.279 88 c C 2.644 176.421 174.090 -0.522 0.000 1.335 88 c CA 0.545 56.230 56.329 -1.072 0.000 1.749 88 c CB -0.944 40.978 42.510 -0.980 0.000 1.963 88 c HN 0.602 nan 8.230 nan 0.000 0.501 89 E N -0.109 119.900 120.200 -0.318 0.000 2.208 89 E HA -0.102 4.248 4.350 0.000 0.000 0.193 89 E C 2.226 178.713 176.600 -0.188 0.000 0.988 89 E CA 1.154 57.433 56.400 -0.201 0.000 0.828 89 E CB -0.508 29.104 29.700 -0.146 0.000 0.763 89 E HN 0.750 nan 8.360 nan 0.000 0.478 90 c N 1.342 119.818 118.600 -0.207 0.000 2.446 90 c HA -0.086 4.484 4.570 0.000 0.000 0.277 90 c C 2.169 176.135 174.090 -0.206 0.000 1.275 90 c CA 0.514 56.720 56.329 -0.206 0.000 1.727 90 c CB -0.595 41.787 42.510 -0.213 0.000 2.010 90 c HN 0.391 nan 8.230 nan 0.000 0.486 91 D N 0.541 120.805 120.400 -0.225 0.000 2.183 91 D HA -0.108 4.532 4.640 0.000 0.000 0.203 91 D C 2.143 178.381 176.300 -0.105 0.000 0.969 91 D CA 0.848 54.713 54.000 -0.225 0.000 0.842 91 D CB -0.500 40.186 40.800 -0.190 0.000 0.957 91 D HN 0.531 nan 8.370 nan 0.000 0.484 92 K N 1.007 121.323 120.400 -0.139 0.000 2.097 92 K HA -0.091 4.229 4.320 0.000 0.000 0.206 92 K C 1.956 178.499 176.600 -0.095 0.000 1.049 92 K CA 1.119 57.351 56.287 -0.093 0.000 0.933 92 K CB 0.057 32.498 32.500 -0.098 0.000 0.717 92 K HN -0.004 nan 8.250 nan 0.000 0.442 93 A N 1.039 123.788 122.820 -0.118 0.000 1.898 93 A HA -0.057 4.263 4.320 0.000 0.000 0.216 93 A C 2.306 179.780 177.584 -0.183 0.000 1.181 93 A CA 1.702 53.664 52.037 -0.126 0.000 0.620 93 A CB -0.668 18.261 19.000 -0.118 0.000 0.819 93 A HN 0.467 nan 8.150 nan 0.000 0.442 94 A N -0.019 122.664 122.820 -0.228 0.000 1.855 94 A HA 0.184 4.504 4.320 0.000 0.000 0.215 94 A C 2.547 179.716 177.584 -0.690 0.000 1.191 94 A CA 2.145 53.885 52.037 -0.495 0.000 0.613 94 A CB -1.185 17.523 19.000 -0.487 0.000 0.829 94 A HN 1.053 nan 8.150 nan 0.000 0.442 95 A N -0.063 122.564 122.820 -0.322 0.000 1.873 95 A HA -0.179 4.141 4.320 0.000 0.000 0.218 95 A C 2.440 179.929 177.584 -0.159 0.000 1.193 95 A CA 2.991 54.904 52.037 -0.208 0.000 0.629 95 A CB -1.697 17.281 19.000 -0.036 0.000 0.826 95 A HN 0.751 nan 8.150 nan 0.000 0.447 96 T N -2.220 112.263 114.554 -0.119 0.000 2.759 96 T HA -0.267 4.083 4.350 0.000 0.000 0.269 96 T C 1.967 176.616 174.700 -0.085 0.000 1.042 96 T CA 1.479 63.534 62.100 -0.075 0.000 1.140 96 T CB -1.438 67.395 68.868 -0.058 0.000 0.864 96 T HN 0.575 nan 8.240 nan 0.000 0.455 97 c N 0.415 118.918 118.600 -0.161 0.000 2.440 97 c HA 0.072 4.642 4.570 0.000 0.000 0.278 97 c C 2.334 176.409 174.090 -0.026 0.000 1.295 97 c CA -0.007 56.250 56.329 -0.120 0.000 1.738 97 c CB -1.920 40.476 42.510 -0.191 0.000 1.987 97 c HN 0.471 nan 8.230 nan 0.000 0.492 98 F N 2.022 121.886 119.950 -0.144 0.000 2.146 98 F HA 0.079 4.606 4.527 0.000 0.000 0.298 98 F C 2.663 178.415 175.800 -0.080 0.000 1.096 98 F CA 1.194 59.082 58.000 -0.188 0.000 1.275 98 F CB -1.539 37.187 39.000 -0.457 0.000 1.008 98 F HN 0.281 nan 8.300 nan 0.000 0.480 99 A N 0.369 123.260 122.820 0.117 0.000 1.908 99 A HA -0.190 4.130 4.320 0.000 0.000 0.218 99 A C 2.374 179.989 177.584 0.051 0.000 1.181 99 A CA 1.371 53.448 52.037 0.067 0.000 0.627 99 A CB -0.530 18.490 19.000 0.034 0.000 0.818 99 A HN 0.145 nan 8.150 nan 0.000 0.445 100 R N 0.342 120.864 120.500 0.037 0.000 2.159 100 R HA -0.054 4.286 4.340 0.000 0.000 0.237 100 R C 0.162 176.490 176.300 0.047 0.000 1.131 100 R CA 1.057 57.175 56.100 0.030 0.000 0.982 100 R CB -0.718 29.590 30.300 0.015 0.000 0.868 100 R HN 0.567 nan 8.270 nan 0.000 0.453 101 N N 0.704 119.448 118.700 0.074 0.000 2.458 101 N HA 0.036 4.776 4.740 0.000 0.000 0.274 101 N C 0.874 176.451 175.510 0.111 0.000 1.242 101 N CA -0.066 53.038 53.050 0.090 0.000 0.904 101 N CB 0.903 39.452 38.487 0.105 0.000 1.206 101 N HN 0.198 nan 8.380 nan 0.000 0.510 102 K N 0.806 121.259 120.400 0.089 0.000 2.147 102 K HA -0.082 4.238 4.320 0.000 0.000 0.205 102 K C 1.616 178.266 176.600 0.084 0.000 1.049 102 K CA 1.360 57.694 56.287 0.079 0.000 0.936 102 K CB 0.170 32.690 32.500 0.033 0.000 0.722 102 K HN 0.174 nan 8.250 nan 0.000 0.446 103 T N -2.685 111.912 114.554 0.072 0.000 3.118 103 T HA -0.006 4.344 4.350 0.000 0.000 0.260 103 T C 1.365 176.120 174.700 0.092 0.000 1.139 103 T CA 1.005 63.145 62.100 0.068 0.000 1.085 103 T CB 0.132 69.027 68.868 0.046 0.000 0.934 103 T HN -0.012 nan 8.240 nan 0.000 0.518 104 T N 0.732 115.358 114.554 0.119 0.000 3.054 104 T HA 0.207 4.557 4.350 0.000 0.000 0.255 104 T C -0.168 174.640 174.700 0.180 0.000 1.035 104 T CA -0.617 61.559 62.100 0.126 0.000 0.941 104 T CB -0.407 68.526 68.868 0.107 0.000 1.026 104 T HN 0.549 nan 8.240 nan 0.000 0.533 105 Y N 3.979 124.317 120.300 0.063 0.000 2.754 105 Y HA 0.177 4.727 4.550 0.000 0.000 0.349 105 Y C 0.325 176.299 175.900 0.124 0.000 1.179 105 Y CA -0.916 57.225 58.100 0.068 0.000 1.538 105 Y CB -0.254 38.170 38.460 -0.061 0.000 1.200 105 Y HN -0.067 nan 8.280 nan 0.000 0.522 106 N N 5.931 124.639 118.700 0.013 0.000 2.411 106 N HA 0.039 4.780 4.740 0.000 0.000 0.259 106 N C 0.669 176.050 175.510 -0.215 0.000 1.103 106 N CA -0.063 52.918 53.050 -0.114 0.000 0.954 106 N CB 0.881 39.186 38.487 -0.303 0.000 1.085 106 N HN 0.614 nan 8.380 nan 0.000 0.485 107 K N 3.305 123.665 120.400 -0.067 0.000 2.147 107 K HA -0.113 4.207 4.320 0.000 0.000 0.205 107 K C 1.201 177.730 176.600 -0.118 0.000 1.049 107 K CA 1.009 57.291 56.287 -0.008 0.000 0.936 107 K CB 0.110 32.649 32.500 0.066 0.000 0.722 107 K HN 0.562 nan 8.250 nan 0.000 0.446 108 K N 0.054 120.307 120.400 -0.244 0.000 2.059 108 K HA -0.189 4.131 4.320 0.000 0.000 0.212 108 K C 1.733 178.175 176.600 -0.264 0.000 1.050 108 K CA 1.726 57.825 56.287 -0.314 0.000 0.927 108 K CB -0.290 31.851 32.500 -0.598 0.000 0.714 108 K HN 0.138 nan 8.250 nan 0.000 0.447 109 Y N 1.210 121.305 120.300 -0.342 0.000 2.471 109 Y HA 0.037 4.587 4.550 0.000 0.000 0.286 109 Y C 2.106 177.619 175.900 -0.645 0.000 1.188 109 Y CA -0.137 57.596 58.100 -0.612 0.000 1.286 109 Y CB -0.549 37.219 38.460 -1.154 0.000 1.072 109 Y HN 0.186 nan 8.280 nan 0.000 0.517 110 Q N -0.524 119.162 119.800 -0.191 0.000 2.124 110 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 110 Q C -0.030 175.872 176.000 -0.164 0.000 0.977 110 Q CA 1.547 57.290 55.803 -0.101 0.000 0.850 110 Q CB 0.054 28.668 28.738 -0.207 0.000 0.901 110 Q HN 0.508 nan 8.270 nan 0.000 0.429 111 Y N -1.101 119.302 120.300 0.172 0.000 2.634 111 Y HA 0.177 4.727 4.550 0.000 0.000 0.292 111 Y C -1.213 174.769 175.900 0.137 0.000 0.996 111 Y CA -1.011 57.179 58.100 0.151 0.000 1.165 111 Y CB 0.064 38.540 38.460 0.026 0.000 1.194 111 Y HN 0.066 nan 8.280 nan 0.000 0.585 112 Y N 1.983 122.360 120.300 0.128 0.000 2.697 112 Y HA 0.118 4.668 4.550 0.000 0.000 0.349 112 Y C 0.660 176.641 175.900 0.135 0.000 1.120 112 Y CA -0.612 57.548 58.100 0.100 0.000 1.468 112 Y CB 0.263 38.718 38.460 -0.007 0.000 1.182 112 Y HN 0.160 nan 8.280 nan 0.000 0.525 113 S N 5.023 120.628 115.700 -0.159 0.000 2.571 113 S HA -0.086 4.384 4.470 0.000 0.000 0.297 113 S C 0.964 175.437 174.600 -0.212 0.000 1.234 113 S CA -0.331 57.793 58.200 -0.127 0.000 1.120 113 S CB 0.126 63.271 63.200 -0.092 0.000 0.923 113 S HN 0.752 nan 8.310 nan 0.000 0.504 114 N N 3.089 121.745 118.700 -0.074 0.000 2.513 114 N HA -0.103 4.637 4.740 0.000 0.000 0.187 114 N C 1.338 176.762 175.510 -0.143 0.000 1.056 114 N CA 0.783 53.808 53.050 -0.042 0.000 0.907 114 N CB -0.200 38.289 38.487 0.003 0.000 0.954 114 N HN 0.652 nan 8.380 nan 0.000 0.445 115 K N -0.452 119.763 120.400 -0.308 0.000 2.113 115 K HA -0.173 4.147 4.320 0.000 0.000 0.208 115 K C 0.924 177.291 176.600 -0.388 0.000 1.047 115 K CA 1.365 57.417 56.287 -0.392 0.000 0.928 115 K CB -0.311 31.835 32.500 -0.590 0.000 0.716 115 K HN 0.560 nan 8.250 nan 0.000 0.446 116 H N -0.814 118.181 119.070 -0.125 0.000 2.556 116 H HA 0.103 4.659 4.556 0.000 0.000 0.268 116 H C -0.006 175.362 175.328 0.067 0.000 0.996 116 H CA -0.381 55.629 56.048 -0.063 0.000 1.157 116 H CB -0.018 29.615 29.762 -0.215 0.000 1.355 116 H HN 0.082 nan 8.280 nan 0.000 0.597 117 c N 3.004 121.674 118.600 0.116 0.000 2.303 117 c HA 0.405 4.975 4.570 0.000 0.000 0.341 117 c C 0.791 174.914 174.090 0.055 0.000 1.244 117 c CA -0.833 55.565 56.329 0.114 0.000 1.765 117 c CB -0.804 41.736 42.510 0.049 0.000 2.379 117 c HN 0.633 nan 8.230 nan 0.000 0.530 118 R N 2.769 123.306 120.500 0.063 0.000 2.923 118 R HA 0.925 5.265 4.340 0.000 0.000 0.252 118 R C 0.346 176.668 176.300 0.037 0.000 1.130 118 R CA 0.129 56.255 56.100 0.043 0.000 1.043 118 R CB 0.661 30.989 30.300 0.046 0.000 1.205 118 R HN 1.063 nan 8.270 nan 0.000 0.495 119 G N 0.090 108.909 108.800 0.032 0.000 2.512 119 G HA2 -0.155 3.805 3.960 0.000 0.000 0.210 119 G HA3 -0.155 3.805 3.960 0.000 0.000 0.210 119 G C -1.021 173.901 174.900 0.037 0.000 1.295 119 G CA -0.185 44.934 45.100 0.032 0.000 0.934 119 G HN 0.709 nan 8.290 nan 0.000 0.554 120 S N -0.722 115.003 115.700 0.041 0.000 2.509 120 S HA 0.707 5.177 4.470 0.000 0.000 0.297 120 S C 0.552 175.200 174.600 0.079 0.000 1.118 120 S CA 0.558 58.788 58.200 0.050 0.000 1.074 120 S CB 0.967 64.188 63.200 0.036 0.000 1.038 120 S HN 1.126 nan 8.310 nan 0.000 0.498 121 T N 6.415 121.028 114.554 0.099 0.000 2.888 121 T HA 0.176 4.526 4.350 0.000 0.000 0.301 121 T C -1.626 173.119 174.700 0.076 0.000 1.001 121 T CA -0.729 61.469 62.100 0.165 0.000 1.147 121 T CB 0.849 69.812 68.868 0.158 0.000 0.931 121 T HN 0.488 nan 8.240 nan 0.000 0.541 122 P HA -0.048 nan 4.420 nan 0.000 0.215 122 P C 0.407 177.699 177.300 -0.014 0.000 1.157 122 P CA 0.396 63.482 63.100 -0.023 0.000 0.863 122 P CB 0.128 31.779 31.700 -0.083 0.000 0.787 123 R N -2.354 118.136 120.500 -0.017 0.000 3.115 123 R HA -0.156 4.184 4.340 0.000 0.000 0.615 123 R C -0.406 175.883 176.300 -0.018 0.000 0.927 123 R CA 0.958 57.053 56.100 -0.008 0.000 1.826 123 R CB -1.427 28.879 30.300 0.011 0.000 1.936 123 R HN 0.399 nan 8.270 nan 0.000 0.604 124 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 56.319 56.329 -0.017 0.000 1.963 124 c CB 0.000 42.495 42.510 -0.025 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568