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 3cu1_1_D DATA FIRST_RESID 7 DATA SEQUENCE NYKKPKLLYC SNGGHFLRIL PDGTVDGTRD RSDQHIQLQL SAESVGEVYI DATA SEQUENCE KSTETGQYLA MDTDGLLYGS QTPNEECLFL ERLEENHYNT YISKKHAEKN DATA SEQUENCE WFVGLKKNGS CKRGPRTHYG QKAILFLPLP V 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.052 175.510 -0.763 0.000 1.280 7 N CA 0.000 52.883 53.050 -0.279 0.000 0.885 7 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 8 Y N 1.942 122.247 120.300 0.009 0.000 2.628 8 Y HA 0.446 4.995 4.550 -0.001 0.000 0.354 8 Y C -0.300 175.608 175.900 0.014 0.000 1.061 8 Y CA -0.848 57.257 58.100 0.008 0.000 1.251 8 Y CB 1.430 39.891 38.460 0.000 0.000 1.098 8 Y HN 0.102 nan 8.280 nan 0.000 0.626 9 K N 2.983 123.409 120.400 0.043 0.000 2.972 9 K HA -0.019 4.301 4.320 -0.001 0.000 0.257 9 K C 0.475 177.114 176.600 0.065 0.000 1.118 9 K CA 0.173 56.485 56.287 0.041 0.000 1.142 9 K CB -0.077 32.427 32.500 0.007 0.000 1.252 9 K HN 0.495 nan 8.250 nan 0.000 0.266 10 K N 0.522 120.970 120.400 0.079 0.000 1.763 10 K HA 0.343 4.662 4.320 -0.001 0.000 0.265 10 K C -2.763 173.858 176.600 0.035 0.000 0.886 10 K CA -1.273 55.050 56.287 0.060 0.000 0.737 10 K CB 0.339 32.881 32.500 0.070 0.000 2.312 10 K HN -0.256 nan 8.250 nan 0.000 0.831 11 P HA 0.201 nan 4.420 nan 0.000 0.231 11 P C -0.947 176.342 177.300 -0.018 0.000 1.756 11 P CA -0.189 62.905 63.100 -0.010 0.000 0.990 11 P CB -0.187 31.498 31.700 -0.025 0.000 1.973 12 K N 0.934 121.335 120.400 0.001 0.000 2.274 12 K HA 0.145 4.464 4.320 -0.001 0.000 0.255 12 K C 0.376 176.964 176.600 -0.020 0.000 1.005 12 K CA 0.477 56.768 56.287 0.007 0.000 0.864 12 K CB -0.019 32.509 32.500 0.046 0.000 1.013 12 K HN 0.243 nan 8.250 nan 0.000 0.519 13 L N 1.767 122.984 121.223 -0.009 0.000 2.372 13 L HA 0.356 4.695 4.340 -0.001 0.000 0.274 13 L C -0.659 176.319 176.870 0.181 0.000 0.988 13 L CA -0.611 54.209 54.840 -0.033 0.000 0.833 13 L CB 1.042 42.920 42.059 -0.301 0.000 1.236 13 L HN 0.307 nan 8.230 nan 0.000 0.410 14 L N 4.174 125.543 121.223 0.242 0.000 2.295 14 L HA 0.254 4.593 4.340 -0.001 0.000 0.288 14 L C -0.632 176.598 176.870 0.599 0.000 1.079 14 L CA -0.228 54.829 54.840 0.363 0.000 0.830 14 L CB 0.355 42.519 42.059 0.175 0.000 1.200 14 L HN 0.487 nan 8.230 nan 0.000 0.438 15 Y N 4.520 125.117 120.300 0.496 0.000 2.320 15 Y HA 0.324 4.873 4.550 -0.002 0.000 0.334 15 Y C -0.164 175.890 175.900 0.256 0.000 1.055 15 Y CA -0.573 57.773 58.100 0.409 0.000 1.143 15 Y CB 1.318 40.004 38.460 0.376 0.000 1.193 15 Y HN 0.574 nan 8.280 nan 0.000 0.477 16 C N 6.352 125.375 119.300 -0.462 0.000 2.295 16 C HA 0.339 4.798 4.460 -0.001 0.000 0.331 16 C C 1.402 175.892 174.990 -0.834 0.000 1.280 16 C CA 0.193 58.775 59.018 -0.728 0.000 1.746 16 C CB -0.443 26.914 27.740 -0.638 0.000 2.328 16 C HN 1.052 nan 8.230 nan 0.000 0.521 17 S N 4.190 119.611 115.700 -0.466 0.000 2.515 17 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 17 S C 1.531 175.974 174.600 -0.263 0.000 0.987 17 S CA 1.103 59.171 58.200 -0.221 0.000 0.936 17 S CB -0.430 62.741 63.200 -0.049 0.000 0.766 17 S HN 0.874 nan 8.310 nan 0.000 0.528 18 N N 2.934 121.444 118.700 -0.316 0.000 2.013 18 N HA -0.038 4.701 4.740 -0.001 0.000 0.195 18 N C 1.453 176.878 175.510 -0.141 0.000 1.051 18 N CA 2.028 54.948 53.050 -0.216 0.000 0.851 18 N CB -0.874 37.486 38.487 -0.211 0.000 1.044 18 N HN 0.555 nan 8.380 nan 0.000 0.422 19 G N -2.899 105.840 108.800 -0.102 0.000 3.695 19 G HA2 0.393 4.352 3.960 -0.001 0.000 0.277 19 G HA3 0.393 4.352 3.960 -0.001 0.000 0.277 19 G C 0.448 175.161 174.900 -0.311 0.000 1.001 19 G CA 0.252 45.316 45.100 -0.060 0.000 0.837 19 G HN 0.612 nan 8.290 nan 0.000 0.492 20 G N 0.319 108.858 108.800 -0.436 0.000 2.198 20 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 20 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 20 G C -0.030 174.383 174.900 -0.812 0.000 1.042 20 G CA 0.242 44.979 45.100 -0.604 0.000 0.791 20 G HN 0.727 nan 8.290 nan 0.000 0.502 21 H N -1.369 117.339 119.070 -0.604 0.000 2.525 21 H HA 0.722 5.278 4.556 -0.000 0.000 0.340 21 H C -0.074 174.946 175.328 -0.512 0.000 1.168 21 H CA -0.506 55.237 56.048 -0.507 0.000 1.247 21 H CB 0.789 30.407 29.762 -0.239 0.000 1.568 21 H HN 0.130 nan 8.280 nan 0.000 0.536 22 F N 1.007 121.049 119.950 0.153 0.000 2.443 22 F HA 0.209 4.735 4.527 -0.002 0.000 0.335 22 F C -0.046 175.840 175.800 0.144 0.000 1.104 22 F CA -1.090 57.005 58.000 0.157 0.000 1.013 22 F CB 0.659 39.745 39.000 0.143 0.000 1.136 22 F HN 0.254 nan 8.300 nan 0.000 0.470 23 L N 4.022 125.440 121.223 0.325 0.000 2.483 23 L HA 0.259 4.599 4.340 -0.001 0.000 0.276 23 L C -0.043 176.919 176.870 0.154 0.000 1.213 23 L CA 0.333 55.286 54.840 0.187 0.000 0.843 23 L CB 0.083 42.202 42.059 0.100 0.000 1.107 23 L HN 0.737 nan 8.230 nan 0.000 0.487 24 R N 5.445 126.005 120.500 0.100 0.000 2.533 24 R HA 0.476 4.815 4.340 -0.001 0.000 0.288 24 R C -1.618 174.709 176.300 0.045 0.000 1.039 24 R CA -0.612 55.547 56.100 0.098 0.000 0.909 24 R CB 1.055 31.426 30.300 0.119 0.000 1.195 24 R HN 0.722 nan 8.270 nan 0.000 0.438 25 I N 6.322 126.912 120.570 0.033 0.000 2.330 25 I HA 0.244 4.413 4.170 -0.001 0.000 0.286 25 I C 0.047 176.117 176.117 -0.079 0.000 1.025 25 I CA -0.644 60.649 61.300 -0.013 0.000 1.197 25 I CB 1.386 39.372 38.000 -0.024 0.000 1.358 25 I HN 0.458 nan 8.210 nan 0.000 0.467 26 L N 8.342 129.489 121.223 -0.126 0.000 2.421 26 L HA 0.356 4.695 4.340 -0.001 0.000 0.263 26 L C -1.387 175.330 176.870 -0.255 0.000 1.122 26 L CA -1.436 53.220 54.840 -0.308 0.000 0.804 26 L CB 1.494 43.441 42.059 -0.185 0.000 1.150 26 L HN 0.280 nan 8.230 nan 0.000 0.457 27 P HA -0.137 nan 4.420 nan 0.000 0.223 27 P C 0.159 177.418 177.300 -0.068 0.000 1.144 27 P CA 0.949 63.958 63.100 -0.152 0.000 0.783 27 P CB -0.050 31.576 31.700 -0.125 0.000 0.771 28 D N -2.142 118.219 120.400 -0.066 0.000 2.340 28 D HA 0.114 4.753 4.640 -0.001 0.000 0.220 28 D C 1.381 177.688 176.300 0.010 0.000 1.039 28 D CA 0.479 54.467 54.000 -0.019 0.000 0.866 28 D CB -0.935 39.854 40.800 -0.018 0.000 0.913 28 D HN 0.167 nan 8.370 nan 0.000 0.523 29 G N -0.169 108.637 108.800 0.011 0.000 2.157 29 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.248 29 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.248 29 G C 0.428 175.378 174.900 0.083 0.000 0.979 29 G CA 0.444 45.582 45.100 0.064 0.000 0.650 29 G HN 0.794 nan 8.290 nan 0.000 0.529 30 T N -1.890 112.686 114.554 0.037 0.000 2.934 30 T HA 0.758 5.107 4.350 -0.001 0.000 0.283 30 T C -0.103 174.613 174.700 0.027 0.000 1.005 30 T CA -0.426 61.700 62.100 0.043 0.000 1.041 30 T CB 2.947 71.826 68.868 0.019 0.000 1.042 30 T HN 0.822 nan 8.240 nan 0.000 0.505 31 V N 2.010 121.945 119.914 0.035 0.000 2.735 31 V HA 0.808 4.927 4.120 -0.001 0.000 0.310 31 V C -0.560 175.542 176.094 0.013 0.000 1.061 31 V CA -0.497 61.816 62.300 0.021 0.000 0.913 31 V CB 1.749 33.589 31.823 0.029 0.000 1.005 31 V HN 1.293 nan 8.190 nan 0.000 0.428 32 D N 1.991 122.398 120.400 0.011 0.000 2.879 32 D HA 0.576 5.215 4.640 -0.001 0.000 0.346 32 D C -0.526 175.776 176.300 0.003 0.000 1.390 32 D CA 0.270 54.264 54.000 -0.010 0.000 0.838 32 D CB 1.223 42.018 40.800 -0.008 0.000 1.416 32 D HN 0.843 nan 8.370 nan 0.000 0.493 33 G N -1.304 107.467 108.800 -0.049 0.000 2.630 33 G HA2 0.656 4.616 3.960 -0.001 0.000 0.296 33 G HA3 0.656 4.616 3.960 -0.001 0.000 0.296 33 G C -1.201 173.766 174.900 0.112 0.000 1.285 33 G CA -0.215 44.902 45.100 0.028 0.000 0.958 33 G HN 0.627 nan 8.290 nan 0.000 0.479 34 T N -1.605 113.088 114.554 0.232 0.000 2.853 34 T HA 0.443 4.792 4.350 -0.001 0.000 0.311 34 T C 0.180 174.965 174.700 0.142 0.000 1.307 34 T CA -0.652 61.585 62.100 0.230 0.000 1.019 34 T CB 1.669 70.650 68.868 0.189 0.000 1.264 34 T HN 0.408 nan 8.240 nan 0.000 0.497 35 R N 0.871 121.403 120.500 0.053 0.000 2.362 35 R HA 0.202 4.541 4.340 -0.001 0.000 0.227 35 R C -0.414 175.961 176.300 0.125 0.000 0.905 35 R CA -0.335 55.713 56.100 -0.086 0.000 1.067 35 R CB 0.171 30.364 30.300 -0.178 0.000 1.078 35 R HN 0.496 nan 8.270 nan 0.000 0.516 36 D N 1.167 121.682 120.400 0.191 0.000 2.325 36 D HA 0.037 4.676 4.640 -0.001 0.000 0.251 36 D C 0.880 177.334 176.300 0.256 0.000 1.196 36 D CA 0.018 54.131 54.000 0.188 0.000 0.866 36 D CB 0.926 41.800 40.800 0.124 0.000 1.101 36 D HN -0.112 nan 8.370 nan 0.000 0.476 37 R N 1.966 122.605 120.500 0.231 0.000 2.148 37 R HA -0.043 4.296 4.340 -0.001 0.000 0.223 37 R C 1.538 177.842 176.300 0.006 0.000 1.088 37 R CA 0.736 56.902 56.100 0.109 0.000 0.985 37 R CB 0.224 30.581 30.300 0.095 0.000 0.880 37 R HN 0.343 nan 8.270 nan 0.000 0.451 38 S N 0.615 116.333 115.700 0.031 0.000 2.474 38 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 38 S C 0.391 174.984 174.600 -0.013 0.000 0.997 38 S CA 0.290 58.491 58.200 0.001 0.000 0.949 38 S CB -0.209 62.998 63.200 0.012 0.000 0.766 38 S HN 0.360 nan 8.310 nan 0.000 0.517 39 D N 1.648 122.057 120.400 0.015 0.000 2.533 39 D HA -0.040 4.599 4.640 -0.001 0.000 0.236 39 D C 0.664 176.917 176.300 -0.079 0.000 1.137 39 D CA 0.385 54.389 54.000 0.006 0.000 0.867 39 D CB 0.546 41.398 40.800 0.085 0.000 1.170 39 D HN 0.308 nan 8.370 nan 0.000 0.474 40 Q N 1.925 121.605 119.800 -0.200 0.000 2.472 40 Q HA -0.098 4.242 4.340 -0.001 0.000 0.208 40 Q C 0.481 176.225 176.000 -0.426 0.000 0.958 40 Q CA 0.665 56.261 55.803 -0.344 0.000 0.932 40 Q CB 0.158 28.621 28.738 -0.459 0.000 1.007 40 Q HN 0.598 nan 8.270 nan 0.000 0.508 41 H N -0.581 118.491 119.070 0.004 0.000 2.542 41 H HA 0.125 4.680 4.556 -0.001 0.000 0.283 41 H C 1.571 176.902 175.328 0.005 0.000 1.059 41 H CA -0.062 55.987 56.048 0.001 0.000 1.162 41 H CB 0.321 30.090 29.762 0.011 0.000 1.539 41 H HN 0.248 nan 8.280 nan 0.000 0.543 42 I N -2.112 118.497 120.570 0.064 0.000 3.968 42 I HA 0.173 4.342 4.170 -0.001 0.000 0.328 42 I C -0.381 175.723 176.117 -0.022 0.000 1.290 42 I CA -0.248 61.081 61.300 0.048 0.000 1.163 42 I CB 0.293 38.331 38.000 0.063 0.000 1.024 42 I HN -0.087 nan 8.210 nan 0.000 0.413 43 Q N 3.165 122.934 119.800 -0.050 0.000 2.293 43 Q HA 0.578 4.917 4.340 -0.001 0.000 0.263 43 Q C -0.931 175.038 176.000 -0.052 0.000 1.002 43 Q CA 0.625 56.389 55.803 -0.065 0.000 0.910 43 Q CB 1.347 30.042 28.738 -0.072 0.000 1.185 43 Q HN 0.441 nan 8.270 nan 0.000 0.401 44 L N 1.993 123.185 121.223 -0.051 0.000 2.365 44 L HA 0.472 4.811 4.340 -0.001 0.000 0.273 44 L C -0.091 176.750 176.870 -0.048 0.000 1.000 44 L CA -1.103 53.700 54.840 -0.061 0.000 0.819 44 L CB 1.809 43.828 42.059 -0.067 0.000 1.284 44 L HN 0.380 nan 8.230 nan 0.000 0.418 45 Q N 3.457 123.223 119.800 -0.056 0.000 2.256 45 Q HA 0.632 4.971 4.340 -0.001 0.000 0.257 45 Q C -0.854 175.144 176.000 -0.002 0.000 0.936 45 Q CA -0.484 55.306 55.803 -0.022 0.000 0.903 45 Q CB 2.946 31.668 28.738 -0.027 0.000 1.263 45 Q HN 0.505 nan 8.270 nan 0.000 0.440 46 L N 0.445 121.688 121.223 0.034 0.000 2.313 46 L HA 0.717 5.057 4.340 -0.001 0.000 0.268 46 L C -0.096 176.843 176.870 0.115 0.000 1.010 46 L CA -0.748 54.135 54.840 0.072 0.000 0.814 46 L CB 1.892 43.990 42.059 0.065 0.000 1.304 46 L HN 0.556 nan 8.230 nan 0.000 0.441 47 S N -0.815 114.988 115.700 0.170 0.000 2.552 47 S HA 0.676 5.145 4.470 -0.001 0.000 0.272 47 S C -0.224 174.484 174.600 0.180 0.000 1.150 47 S CA -0.495 57.809 58.200 0.173 0.000 0.849 47 S CB 1.946 65.272 63.200 0.209 0.000 1.113 47 S HN 0.790 nan 8.310 nan 0.000 0.458 48 A N 1.193 124.092 122.820 0.131 0.000 3.054 48 A HA 0.735 5.054 4.320 -0.001 0.000 0.207 48 A C 0.060 177.708 177.584 0.107 0.000 1.942 48 A CA -0.079 52.014 52.037 0.093 0.000 0.878 48 A CB 0.014 19.054 19.000 0.066 0.000 1.860 48 A HN 0.709 nan 8.150 nan 0.000 0.706 49 E N 0.483 120.726 120.200 0.072 0.000 2.133 49 E HA 0.586 4.936 4.350 -0.001 0.000 0.274 49 E C -1.536 175.071 176.600 0.012 0.000 0.930 49 E CA -0.155 56.269 56.400 0.039 0.000 0.770 49 E CB 1.017 30.740 29.700 0.038 0.000 1.104 49 E HN 0.450 nan 8.360 nan 0.000 0.403 50 S N 1.557 117.259 115.700 0.004 0.000 2.798 50 S HA 0.267 4.736 4.470 -0.001 0.000 0.291 50 S C -1.706 172.900 174.600 0.009 0.000 0.894 50 S CA -0.682 57.528 58.200 0.017 0.000 0.838 50 S CB 0.830 64.044 63.200 0.023 0.000 1.047 50 S HN 0.408 nan 8.310 nan 0.000 0.482 51 V N 0.562 120.486 119.914 0.016 0.000 2.924 51 V HA 0.787 4.906 4.120 -0.001 0.000 0.300 51 V C 0.210 176.321 176.094 0.029 0.000 1.227 51 V CA -0.670 61.648 62.300 0.031 0.000 0.954 51 V CB 1.897 33.739 31.823 0.031 0.000 1.055 51 V HN 1.179 nan 8.190 nan 0.000 0.429 52 G N 1.791 110.615 108.800 0.041 0.000 2.377 52 G HA2 0.689 4.648 3.960 -0.001 0.000 0.316 52 G HA3 0.689 4.648 3.960 -0.001 0.000 0.316 52 G C -0.585 174.356 174.900 0.069 0.000 1.115 52 G CA -0.213 44.928 45.100 0.068 0.000 0.952 52 G HN 0.715 nan 8.290 nan 0.000 0.441 53 E N 1.777 122.008 120.200 0.052 0.000 2.316 53 E HA 0.395 4.744 4.350 -0.001 0.000 0.254 53 E C -0.798 175.809 176.600 0.011 0.000 0.902 53 E CA -0.506 55.899 56.400 0.008 0.000 0.801 53 E CB 2.400 32.066 29.700 -0.057 0.000 1.270 53 E HN 0.344 nan 8.360 nan 0.000 0.414 54 V N 1.669 121.626 119.914 0.072 0.000 3.074 54 V HA 0.518 4.638 4.120 -0.001 0.000 0.314 54 V C -1.006 175.152 176.094 0.106 0.000 1.117 54 V CA -1.026 61.342 62.300 0.112 0.000 1.014 54 V CB 1.339 33.291 31.823 0.215 0.000 1.057 54 V HN 0.509 nan 8.190 nan 0.000 0.438 55 Y N 1.171 121.588 120.300 0.195 0.000 2.393 55 Y HA 0.701 5.250 4.550 -0.002 0.000 0.341 55 Y C -0.048 175.953 175.900 0.168 0.000 0.988 55 Y CA -0.777 57.468 58.100 0.242 0.000 1.078 55 Y CB 1.963 40.572 38.460 0.248 0.000 1.203 55 Y HN 0.421 nan 8.280 nan 0.000 0.453 56 I N 4.174 124.925 120.570 0.302 0.000 2.382 56 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 56 I C -0.544 175.561 176.117 -0.020 0.000 1.002 56 I CA -0.812 60.507 61.300 0.032 0.000 1.135 56 I CB 1.454 39.350 38.000 -0.172 0.000 1.288 56 I HN 0.432 nan 8.210 nan 0.000 0.448 57 K N 4.634 124.943 120.400 -0.152 0.000 2.316 57 K HA 0.396 4.715 4.320 -0.001 0.000 0.251 57 K C -0.549 175.895 176.600 -0.260 0.000 0.934 57 K CA -0.424 55.618 56.287 -0.408 0.000 0.802 57 K CB 2.201 34.267 32.500 -0.723 0.000 1.171 57 K HN 0.537 nan 8.250 nan 0.000 0.426 58 S N 1.832 117.391 115.700 -0.235 0.000 2.488 58 S HA -0.002 4.467 4.470 -0.001 0.000 0.278 58 S C 1.244 175.769 174.600 -0.125 0.000 1.259 58 S CA -0.033 58.095 58.200 -0.121 0.000 1.061 58 S CB 0.472 63.638 63.200 -0.056 0.000 0.910 58 S HN 0.712 nan 8.310 nan 0.000 0.491 59 T N 1.811 116.312 114.554 -0.089 0.000 3.035 59 T HA 0.030 4.379 4.350 -0.001 0.000 0.268 59 T C 1.360 176.027 174.700 -0.055 0.000 1.109 59 T CA 0.611 62.664 62.100 -0.078 0.000 1.119 59 T CB -0.104 68.728 68.868 -0.060 0.000 0.900 59 T HN 0.630 nan 8.240 nan 0.000 0.503 60 E N 1.619 121.797 120.200 -0.036 0.000 2.122 60 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 60 E C 2.072 178.681 176.600 0.015 0.000 0.977 60 E CA 1.674 58.065 56.400 -0.015 0.000 0.820 60 E CB 0.052 29.747 29.700 -0.009 0.000 0.770 60 E HN 0.813 nan 8.360 nan 0.000 0.462 61 T N -4.652 109.912 114.554 0.017 0.000 2.975 61 T HA 0.321 4.671 4.350 -0.001 0.000 0.257 61 T C 1.398 176.080 174.700 -0.030 0.000 1.003 61 T CA 0.726 62.835 62.100 0.014 0.000 0.932 61 T CB 0.835 69.722 68.868 0.032 0.000 1.087 61 T HN 0.182 nan 8.240 nan 0.000 0.512 62 G N 1.277 110.022 108.800 -0.092 0.000 2.179 62 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 62 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 62 G C -0.075 174.676 174.900 -0.248 0.000 0.977 62 G CA 0.273 45.278 45.100 -0.159 0.000 0.641 62 G HN 0.794 nan 8.290 nan 0.000 0.533 63 Q N -0.274 119.424 119.800 -0.169 0.000 2.332 63 Q HA 0.531 4.870 4.340 -0.001 0.000 0.263 63 Q C -0.421 175.434 176.000 -0.241 0.000 0.979 63 Q CA -0.285 55.462 55.803 -0.093 0.000 0.885 63 Q CB 0.247 28.963 28.738 -0.037 0.000 1.218 63 Q HN 0.405 nan 8.270 nan 0.000 0.405 64 Y N 2.132 122.412 120.300 -0.035 0.000 2.361 64 Y HA 0.267 4.816 4.550 -0.001 0.000 0.332 64 Y C -0.174 175.702 175.900 -0.039 0.000 1.101 64 Y CA -0.895 57.193 58.100 -0.020 0.000 1.137 64 Y CB 0.905 39.360 38.460 -0.008 0.000 1.207 64 Y HN 0.521 nan 8.280 nan 0.000 0.463 65 L N 3.140 124.444 121.223 0.136 0.000 2.455 65 L HA 0.546 4.885 4.340 -0.001 0.000 0.272 65 L C -0.191 176.799 176.870 0.200 0.000 1.174 65 L CA 0.214 55.093 54.840 0.065 0.000 0.869 65 L CB -0.355 41.683 42.059 -0.035 0.000 1.130 65 L HN 0.740 nan 8.230 nan 0.000 0.474 66 A N 6.288 129.084 122.820 -0.040 0.000 2.587 66 A HA 0.741 5.061 4.320 -0.001 0.000 0.293 66 A C -1.159 176.438 177.584 0.023 0.000 1.087 66 A CA -0.676 51.307 52.037 -0.090 0.000 0.692 66 A CB 1.431 20.096 19.000 -0.559 0.000 1.291 66 A HN 0.752 nan 8.150 nan 0.000 0.407 67 M N 1.745 121.516 119.600 0.285 0.000 2.393 67 M HA 0.419 4.898 4.480 -0.001 0.000 0.316 67 M C -1.269 175.362 176.300 0.552 0.000 1.087 67 M CA -0.637 54.937 55.300 0.456 0.000 0.937 67 M CB 1.386 34.262 32.600 0.460 0.000 1.668 67 M HN 0.782 nan 8.290 nan 0.000 0.438 68 D N 2.099 122.807 120.400 0.512 0.000 2.393 68 D HA 0.101 4.741 4.640 -0.001 0.000 0.246 68 D C 1.072 177.605 176.300 0.387 0.000 1.275 68 D CA 0.315 54.508 54.000 0.322 0.000 0.979 68 D CB 0.750 41.620 40.800 0.116 0.000 1.101 68 D HN 0.766 nan 8.370 nan 0.000 0.505 69 T N -2.904 111.836 114.554 0.310 0.000 3.160 69 T HA -0.087 4.262 4.350 -0.001 0.000 0.257 69 T C 0.552 175.384 174.700 0.220 0.000 1.147 69 T CA 0.514 62.824 62.100 0.350 0.000 1.064 69 T CB -0.224 68.805 68.868 0.268 0.000 0.949 69 T HN 0.381 nan 8.240 nan 0.000 0.526 70 D N -0.575 119.895 120.400 0.117 0.000 2.440 70 D HA 0.376 5.015 4.640 -0.001 0.000 0.216 70 D C 1.445 177.601 176.300 -0.240 0.000 1.150 70 D CA 0.033 54.030 54.000 -0.005 0.000 0.832 70 D CB -0.276 40.522 40.800 -0.003 0.000 0.992 70 D HN 0.366 nan 8.370 nan 0.000 0.502 71 G N 0.102 108.740 108.800 -0.270 0.000 2.176 71 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.232 71 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.232 71 G C -0.135 174.673 174.900 -0.153 0.000 0.986 71 G CA 0.057 44.871 45.100 -0.477 0.000 0.643 71 G HN 0.475 nan 8.290 nan 0.000 0.522 72 L N 1.938 123.145 121.223 -0.027 0.000 2.331 72 L HA 0.722 5.061 4.340 -0.001 0.000 0.278 72 L C 0.547 177.548 176.870 0.219 0.000 1.106 72 L CA -0.706 54.163 54.840 0.049 0.000 0.824 72 L CB 0.680 42.749 42.059 0.017 0.000 1.142 72 L HN 0.165 nan 8.230 nan 0.000 0.443 73 L N 6.484 127.825 121.223 0.197 0.000 2.395 73 L HA 0.413 4.752 4.340 -0.001 0.000 0.269 73 L C -0.629 176.445 176.870 0.340 0.000 1.133 73 L CA -0.372 54.620 54.840 0.253 0.000 0.812 73 L CB 0.691 42.827 42.059 0.128 0.000 1.125 73 L HN 0.816 nan 8.230 nan 0.000 0.452 74 Y N 0.018 120.372 120.300 0.090 0.000 2.689 74 Y HA 0.733 5.282 4.550 -0.001 0.000 0.333 74 Y C -0.355 175.598 175.900 0.089 0.000 1.208 74 Y CA -1.401 56.740 58.100 0.068 0.000 1.055 74 Y CB 1.279 39.777 38.460 0.063 0.000 1.304 74 Y HN 0.468 nan 8.280 nan 0.000 0.455 75 G N 0.926 109.731 108.800 0.008 0.000 2.356 75 G HA2 0.526 4.486 3.960 -0.001 0.000 0.322 75 G HA3 0.526 4.486 3.960 -0.001 0.000 0.322 75 G C -1.166 173.744 174.900 0.017 0.000 1.125 75 G CA -0.584 44.484 45.100 -0.052 0.000 0.885 75 G HN 0.961 nan 8.290 nan 0.000 0.467 76 S N 1.454 117.159 115.700 0.008 0.000 2.568 76 S HA 0.357 4.826 4.470 -0.001 0.000 0.302 76 S C 0.608 175.313 174.600 0.175 0.000 1.082 76 S CA -0.834 57.436 58.200 0.116 0.000 1.009 76 S CB 2.474 65.734 63.200 0.100 0.000 1.069 76 S HN 0.597 nan 8.310 nan 0.000 0.500 77 Q N 0.552 120.439 119.800 0.145 0.000 2.245 77 Q HA 0.073 4.413 4.340 -0.001 0.000 0.201 77 Q C -0.074 176.020 176.000 0.156 0.000 0.955 77 Q CA 0.828 56.722 55.803 0.152 0.000 0.870 77 Q CB 0.052 28.847 28.738 0.095 0.000 0.945 77 Q HN 0.766 nan 8.270 nan 0.000 0.461 78 T N 2.948 117.540 114.554 0.064 0.000 2.795 78 T HA 0.299 4.648 4.350 -0.001 0.000 0.282 78 T C -2.310 172.241 174.700 -0.247 0.000 0.980 78 T CA -1.532 60.532 62.100 -0.059 0.000 1.012 78 T CB 1.462 70.309 68.868 -0.036 0.000 0.936 78 T HN 0.024 nan 8.240 nan 0.000 0.457 79 P HA 0.190 nan 4.420 nan 0.000 0.274 79 P C -0.349 176.752 177.300 -0.331 0.000 1.260 79 P CA -0.306 62.236 63.100 -0.930 0.000 0.793 79 P CB 0.683 31.613 31.700 -1.285 0.000 1.048 80 N N -1.327 117.307 118.700 -0.110 0.000 5.090 80 N HA -0.107 4.633 4.740 -0.001 0.000 0.201 80 N C 0.624 176.152 175.510 0.030 0.000 1.159 80 N CA -0.317 52.723 53.050 -0.016 0.000 0.796 80 N CB -0.151 38.314 38.487 -0.037 0.000 1.567 80 N HN 0.426 nan 8.380 nan 0.000 0.504 81 E N 0.485 120.677 120.200 -0.013 0.000 2.197 81 E HA -0.239 4.110 4.350 -0.001 0.000 0.205 81 E C 0.678 177.204 176.600 -0.124 0.000 1.029 81 E CA 2.233 58.591 56.400 -0.070 0.000 0.828 81 E CB 0.050 29.711 29.700 -0.065 0.000 0.737 81 E HN 0.542 nan 8.360 nan 0.000 0.464 82 E N -1.263 118.895 120.200 -0.070 0.000 2.489 82 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 82 E C 1.246 177.751 176.600 -0.158 0.000 1.057 82 E CA 0.170 56.525 56.400 -0.075 0.000 0.866 82 E CB 0.286 30.039 29.700 0.088 0.000 0.916 82 E HN 0.390 nan 8.360 nan 0.000 0.500 83 C N 0.469 119.700 119.300 -0.115 0.000 2.799 83 C HA 0.211 4.671 4.460 -0.001 0.000 0.267 83 C C 0.809 175.675 174.990 -0.206 0.000 1.257 83 C CA -0.559 58.453 59.018 -0.010 0.000 1.702 83 C CB -0.709 27.176 27.740 0.243 0.000 1.934 83 C HN 0.178 nan 8.230 nan 0.000 0.594 84 L N 0.742 121.670 121.223 -0.492 0.000 2.371 84 L HA 0.433 4.773 4.340 -0.001 0.000 0.272 84 L C -0.478 175.949 176.870 -0.738 0.000 1.124 84 L CA 0.712 55.202 54.840 -0.583 0.000 0.816 84 L CB 0.168 41.932 42.059 -0.491 0.000 1.129 84 L HN 0.085 nan 8.230 nan 0.000 0.448 85 F N 2.188 122.085 119.950 -0.089 0.000 2.565 85 F HA 0.483 5.010 4.527 -0.001 0.000 0.313 85 F C -0.420 175.416 175.800 0.060 0.000 1.091 85 F CA -0.728 57.294 58.000 0.036 0.000 0.915 85 F CB 1.437 40.516 39.000 0.130 0.000 1.208 85 F HN 0.105 nan 8.300 nan 0.000 0.453 86 L N 2.672 124.048 121.223 0.254 0.000 2.283 86 L HA 0.299 4.638 4.340 -0.001 0.000 0.287 86 L C 0.038 177.017 176.870 0.181 0.000 1.073 86 L CA -0.074 54.857 54.840 0.152 0.000 0.822 86 L CB 0.682 42.780 42.059 0.065 0.000 1.186 86 L HN 0.633 nan 8.230 nan 0.000 0.436 87 E N 5.493 125.780 120.200 0.145 0.000 2.115 87 E HA 0.289 4.638 4.350 -0.001 0.000 0.282 87 E C -0.854 175.721 176.600 -0.042 0.000 0.987 87 E CA -0.661 55.729 56.400 -0.016 0.000 0.797 87 E CB 0.678 30.456 29.700 0.129 0.000 1.086 87 E HN 0.474 nan 8.360 nan 0.000 0.397 88 R N 3.806 124.258 120.500 -0.080 0.000 2.534 88 R HA 0.317 4.657 4.340 -0.001 0.000 0.301 88 R C -0.651 175.651 176.300 0.003 0.000 0.961 88 R CA -1.235 54.862 56.100 -0.005 0.000 0.871 88 R CB 1.277 31.597 30.300 0.032 0.000 1.170 88 R HN 0.373 nan 8.270 nan 0.000 0.446 89 L N 2.621 123.865 121.223 0.034 0.000 2.433 89 L HA 0.156 4.495 4.340 -0.001 0.000 0.275 89 L C 0.196 177.113 176.870 0.079 0.000 1.128 89 L CA 0.198 55.079 54.840 0.069 0.000 0.875 89 L CB 0.250 42.359 42.059 0.083 0.000 1.171 89 L HN 0.516 nan 8.230 nan 0.000 0.463 90 E N 2.517 122.780 120.200 0.105 0.000 2.351 90 E HA 0.103 4.452 4.350 -0.001 0.000 0.255 90 E C 0.796 177.418 176.600 0.036 0.000 1.188 90 E CA 0.187 56.648 56.400 0.102 0.000 0.940 90 E CB 0.690 30.481 29.700 0.152 0.000 1.094 90 E HN 0.694 nan 8.360 nan 0.000 0.474 91 E N 0.386 120.602 120.200 0.025 0.000 2.333 91 E HA -0.220 4.129 4.350 -0.001 0.000 0.200 91 E C 0.234 176.690 176.600 -0.239 0.000 1.010 91 E CA 1.174 57.536 56.400 -0.063 0.000 0.841 91 E CB -0.014 29.678 29.700 -0.014 0.000 0.757 91 E HN 0.437 nan 8.360 nan 0.000 0.508 92 N N -2.572 115.943 118.700 -0.308 0.000 2.545 92 N HA -0.090 4.649 4.740 -0.001 0.000 0.332 92 N C -0.556 174.980 175.510 0.044 0.000 1.143 92 N CA -0.237 52.800 53.050 -0.022 0.000 2.385 92 N CB -0.123 38.487 38.487 0.204 0.000 1.578 92 N HN -0.047 nan 8.380 nan 0.000 1.548 93 H N 0.699 119.770 119.070 0.002 0.000 2.432 93 H HA 0.396 4.951 4.556 -0.002 0.000 0.226 93 H C -1.160 174.147 175.328 -0.035 0.000 1.634 93 H CA -0.059 55.996 56.048 0.011 0.000 1.253 93 H CB -0.390 29.349 29.762 -0.038 0.000 1.584 93 H HN 0.232 nan 8.280 nan 0.000 0.545 94 Y N 0.158 120.533 120.300 0.124 0.000 2.408 94 Y HA 0.237 4.786 4.550 -0.002 0.000 0.324 94 Y C 0.831 176.793 175.900 0.104 0.000 1.302 94 Y CA -0.663 57.511 58.100 0.124 0.000 1.384 94 Y CB 0.844 39.355 38.460 0.086 0.000 1.367 94 Y HN 0.369 nan 8.280 nan 0.000 0.525 95 N N -0.252 118.628 118.700 0.301 0.000 2.430 95 N HA 0.469 5.208 4.740 -0.001 0.000 0.298 95 N C -1.102 174.459 175.510 0.085 0.000 1.130 95 N CA -0.459 52.657 53.050 0.110 0.000 0.894 95 N CB 1.809 40.341 38.487 0.075 0.000 1.209 95 N HN 0.657 nan 8.380 nan 0.000 0.503 96 T N -1.603 112.861 114.554 -0.150 0.000 2.906 96 T HA 0.640 4.990 4.350 -0.001 0.000 0.295 96 T C -1.200 173.303 174.700 -0.327 0.000 1.061 96 T CA -0.631 61.468 62.100 -0.002 0.000 1.000 96 T CB 0.975 69.956 68.868 0.189 0.000 1.103 96 T HN 0.292 nan 8.240 nan 0.000 0.486 97 Y N 0.435 120.930 120.300 0.325 0.000 2.361 97 Y HA 0.670 5.219 4.550 -0.002 0.000 0.337 97 Y C -0.205 175.909 175.900 0.356 0.000 0.965 97 Y CA -1.191 57.047 58.100 0.229 0.000 1.091 97 Y CB 1.740 40.138 38.460 -0.104 0.000 1.182 97 Y HN 0.581 nan 8.280 nan 0.000 0.450 98 I N 1.804 122.628 120.570 0.423 0.000 2.474 98 I HA 0.256 4.425 4.170 -0.001 0.000 0.294 98 I C 0.060 176.374 176.117 0.329 0.000 1.005 98 I CA -0.922 60.513 61.300 0.225 0.000 1.113 98 I CB 2.032 39.984 38.000 -0.081 0.000 1.289 98 I HN 0.540 nan 8.210 nan 0.000 0.436 99 S N 4.655 120.527 115.700 0.287 0.000 2.563 99 S HA -0.036 4.433 4.470 -0.001 0.000 0.294 99 S C 1.181 175.705 174.600 -0.126 0.000 1.279 99 S CA 0.025 58.251 58.200 0.042 0.000 1.069 99 S CB 0.459 63.801 63.200 0.236 0.000 0.828 99 S HN 0.595 nan 8.310 nan 0.000 0.497 100 K N 4.673 124.899 120.400 -0.290 0.000 2.031 100 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 100 K C 2.019 178.470 176.600 -0.248 0.000 1.049 100 K CA 1.548 57.694 56.287 -0.235 0.000 0.939 100 K CB -0.437 31.897 32.500 -0.277 0.000 0.717 100 K HN 0.750 nan 8.250 nan 0.000 0.438 101 K N -0.210 119.991 120.400 -0.331 0.000 2.063 101 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 101 K C 0.605 176.891 176.600 -0.523 0.000 1.048 101 K CA 1.247 57.275 56.287 -0.433 0.000 0.928 101 K CB -0.035 32.144 32.500 -0.536 0.000 0.713 101 K HN 0.271 nan 8.250 nan 0.000 0.442 102 H N -0.855 118.091 119.070 -0.206 0.000 2.539 102 H HA 0.240 4.795 4.556 -0.001 0.000 0.293 102 H C 0.548 175.666 175.328 -0.349 0.000 1.156 102 H CA 0.229 56.049 56.048 -0.381 0.000 1.012 102 H CB 0.792 30.227 29.762 -0.545 0.000 1.600 102 H HN 0.252 nan 8.280 nan 0.000 0.538 103 A N 0.387 123.101 122.820 -0.175 0.000 2.021 103 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 103 A C 1.930 179.413 177.584 -0.169 0.000 1.163 103 A CA 0.466 52.407 52.037 -0.160 0.000 0.676 103 A CB 0.030 18.954 19.000 -0.127 0.000 0.818 103 A HN 0.361 nan 8.150 nan 0.000 0.453 104 E N -0.473 119.624 120.200 -0.171 0.000 2.526 104 E HA -0.002 4.347 4.350 -0.001 0.000 0.198 104 E C 0.891 177.394 176.600 -0.163 0.000 1.091 104 E CA 0.424 56.739 56.400 -0.141 0.000 0.880 104 E CB -0.024 29.607 29.700 -0.115 0.000 0.873 104 E HN 0.508 nan 8.360 nan 0.000 0.527 105 K N -0.270 119.980 120.400 -0.249 0.000 2.477 105 K HA 0.130 4.449 4.320 -0.001 0.000 0.208 105 K C -0.245 176.244 176.600 -0.186 0.000 1.117 105 K CA -0.119 55.995 56.287 -0.287 0.000 1.039 105 K CB 0.813 32.928 32.500 -0.641 0.000 0.937 105 K HN -0.015 nan 8.250 nan 0.000 0.570 106 N N 0.742 119.345 118.700 -0.163 0.000 2.783 106 N HA -0.146 4.593 4.740 -0.001 0.000 0.247 106 N C -1.582 173.925 175.510 -0.005 0.000 1.089 106 N CA 0.728 53.702 53.050 -0.127 0.000 0.690 106 N CB -1.045 37.503 38.487 0.101 0.000 0.991 106 N HN 0.231 nan 8.380 nan 0.000 0.552 107 W N 1.054 122.238 121.300 -0.193 0.000 2.416 107 W HA 0.424 5.083 4.660 -0.001 0.000 0.318 107 W C 0.541 177.003 176.519 -0.095 0.000 1.150 107 W CA -0.547 56.762 57.345 -0.060 0.000 1.392 107 W CB -0.817 28.676 29.460 0.054 0.000 1.311 107 W HN -0.021 nan 8.180 nan 0.000 0.436 108 F N 1.247 121.422 119.950 0.376 0.000 2.399 108 F HA 0.370 4.897 4.527 -0.001 0.000 0.328 108 F C 0.706 176.665 175.800 0.266 0.000 1.084 108 F CA -1.116 57.072 58.000 0.313 0.000 1.053 108 F CB 0.478 39.631 39.000 0.254 0.000 1.209 108 F HN -0.262 nan 8.300 nan 0.000 0.502 109 V N 1.851 122.030 119.914 0.441 0.000 2.572 109 V HA 0.546 4.665 4.120 -0.001 0.000 0.291 109 V C 0.466 176.789 176.094 0.381 0.000 1.039 109 V CA 0.184 62.627 62.300 0.238 0.000 1.055 109 V CB 0.513 32.271 31.823 -0.108 0.000 0.969 109 V HN 0.909 nan 8.190 nan 0.000 0.482 110 G N 4.473 113.449 108.800 0.293 0.000 2.690 110 G HA2 0.708 4.667 3.960 -0.001 0.000 0.291 110 G HA3 0.708 4.667 3.960 -0.001 0.000 0.291 110 G C -1.757 173.238 174.900 0.158 0.000 1.403 110 G CA -0.720 44.541 45.100 0.268 0.000 0.864 110 G HN 0.573 nan 8.290 nan 0.000 0.480 111 L N 0.959 122.207 121.223 0.042 0.000 2.410 111 L HA 0.447 4.786 4.340 -0.001 0.000 0.270 111 L C 0.284 177.086 176.870 -0.115 0.000 0.983 111 L CA -0.944 53.870 54.840 -0.044 0.000 0.822 111 L CB 2.414 44.443 42.059 -0.050 0.000 1.285 111 L HN 0.439 nan 8.230 nan 0.000 0.409 112 K N 1.676 122.004 120.400 -0.121 0.000 2.286 112 K HA 0.063 4.382 4.320 -0.001 0.000 0.256 112 K C 0.706 177.230 176.600 -0.127 0.000 0.999 112 K CA -0.098 56.119 56.287 -0.117 0.000 0.908 112 K CB 0.856 33.294 32.500 -0.103 0.000 0.981 112 K HN 0.484 nan 8.250 nan 0.000 0.500 113 K N 1.043 121.399 120.400 -0.073 0.000 2.442 113 K HA -0.137 4.182 4.320 -0.001 0.000 0.198 113 K C 1.215 177.835 176.600 0.033 0.000 1.042 113 K CA 1.250 57.535 56.287 -0.003 0.000 0.958 113 K CB -0.223 32.270 32.500 -0.011 0.000 0.766 113 K HN 0.608 nan 8.250 nan 0.000 0.474 114 N N -0.636 118.022 118.700 -0.069 0.000 2.322 114 N HA 0.010 4.750 4.740 -0.001 0.000 0.194 114 N C 1.002 176.361 175.510 -0.251 0.000 1.126 114 N CA 0.415 53.424 53.050 -0.069 0.000 0.845 114 N CB 0.711 39.167 38.487 -0.052 0.000 0.976 114 N HN 0.147 nan 8.380 nan 0.000 0.475 115 G N 0.821 109.252 108.800 -0.616 0.000 2.284 115 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.230 115 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.230 115 G C 0.247 174.912 174.900 -0.393 0.000 1.021 115 G CA 0.272 44.827 45.100 -0.908 0.000 0.619 115 G HN 0.649 nan 8.290 nan 0.000 0.510 116 S N -0.033 115.530 115.700 -0.228 0.000 2.645 116 S HA 0.610 5.079 4.470 -0.001 0.000 0.266 116 S C 0.807 175.343 174.600 -0.107 0.000 1.258 116 S CA -0.080 58.041 58.200 -0.130 0.000 0.990 116 S CB 1.314 64.463 63.200 -0.086 0.000 0.967 116 S HN 1.037 nan 8.310 nan 0.000 0.556 117 C N 1.351 120.617 119.300 -0.056 0.000 2.534 117 C HA 0.502 4.961 4.460 -0.001 0.000 0.385 117 C C 0.949 175.921 174.990 -0.030 0.000 1.264 117 C CA -0.961 58.042 59.018 -0.025 0.000 2.342 117 C CB -0.425 27.316 27.740 0.002 0.000 2.564 117 C HN 0.778 nan 8.230 nan 0.000 0.603 118 K N 0.816 121.206 120.400 -0.017 0.000 2.098 118 K HA 0.415 4.734 4.320 -0.001 0.000 0.257 118 K C -0.050 176.525 176.600 -0.042 0.000 0.999 118 K CA -0.276 55.990 56.287 -0.034 0.000 0.924 118 K CB 0.736 33.219 32.500 -0.029 0.000 1.028 118 K HN 0.644 nan 8.250 nan 0.000 0.466 119 R N -0.202 120.242 120.500 -0.094 0.000 2.540 119 R HA 0.161 4.500 4.340 -0.001 0.000 0.287 119 R C 1.425 177.553 176.300 -0.287 0.000 0.980 119 R CA -0.403 55.591 56.100 -0.177 0.000 0.966 119 R CB 0.991 31.169 30.300 -0.203 0.000 1.106 119 R HN 0.876 nan 8.270 nan 0.000 0.480 120 G N 2.951 111.459 108.800 -0.487 0.000 2.556 120 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 120 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 120 G C -1.010 173.379 174.900 -0.852 0.000 1.156 120 G CA 0.840 45.495 45.100 -0.741 0.000 0.766 120 G HN 0.475 nan 8.290 nan 0.000 0.583 121 P HA -0.031 nan 4.420 nan 0.000 0.219 121 P C 1.673 178.967 177.300 -0.011 0.000 1.146 121 P CA 0.964 63.892 63.100 -0.288 0.000 0.808 121 P CB 0.008 31.585 31.700 -0.204 0.000 0.779 122 R N -1.042 119.422 120.500 -0.059 0.000 2.310 122 R HA 0.093 4.432 4.340 -0.001 0.000 0.202 122 R C 0.779 177.124 176.300 0.075 0.000 0.933 122 R CA 0.415 56.547 56.100 0.054 0.000 1.054 122 R CB -0.419 29.878 30.300 -0.006 0.000 0.985 122 R HN 0.296 nan 8.270 nan 0.000 0.489 123 T N -0.386 114.219 114.554 0.085 0.000 2.934 123 T HA 0.346 4.695 4.350 -0.001 0.000 0.283 123 T C -0.253 174.542 174.700 0.157 0.000 1.005 123 T CA -0.710 61.396 62.100 0.011 0.000 1.041 123 T CB 1.448 70.460 68.868 0.239 0.000 1.042 123 T HN 0.253 nan 8.240 nan 0.000 0.505 124 H N -0.596 118.604 119.070 0.216 0.000 2.987 124 H HA 0.209 4.764 4.556 -0.001 0.000 0.316 124 H C -1.565 173.811 175.328 0.079 0.000 1.380 124 H CA -1.010 55.204 56.048 0.277 0.000 1.160 124 H CB 0.432 30.334 29.762 0.233 0.000 1.865 124 H HN 0.800 nan 8.280 nan 0.000 0.521 125 Y N 0.927 121.318 120.300 0.151 0.000 2.721 125 Y HA 0.253 4.803 4.550 -0.001 0.000 0.329 125 Y C 1.327 177.226 175.900 -0.001 0.000 1.211 125 Y CA 2.386 60.468 58.100 -0.030 0.000 1.512 125 Y CB -0.065 38.464 38.460 0.115 0.000 1.249 125 Y HN 1.079 nan 8.280 nan 0.000 0.549 126 G N 3.741 112.190 108.800 -0.585 0.000 2.229 126 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.189 126 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.189 126 G C -0.227 174.491 174.900 -0.304 0.000 1.000 126 G CA -0.191 44.633 45.100 -0.460 0.000 0.663 126 G HN 0.592 nan 8.290 nan 0.000 0.493 127 Q N -0.090 119.524 119.800 -0.310 0.000 2.205 127 Q HA 0.635 4.974 4.340 -0.001 0.000 0.249 127 Q C 0.980 176.803 176.000 -0.294 0.000 0.948 127 Q CA -0.557 55.080 55.803 -0.276 0.000 0.895 127 Q CB 1.456 30.007 28.738 -0.311 0.000 1.249 127 Q HN 0.186 nan 8.270 nan 0.000 0.458 128 K N 0.621 120.866 120.400 -0.258 0.000 2.167 128 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 128 K C 1.804 178.216 176.600 -0.313 0.000 1.052 128 K CA 0.996 57.109 56.287 -0.290 0.000 0.956 128 K CB -0.042 32.319 32.500 -0.232 0.000 0.735 128 K HN 0.690 nan 8.250 nan 0.000 0.451 129 A N 1.730 124.394 122.820 -0.259 0.000 2.084 129 A HA -0.145 4.175 4.320 -0.001 0.000 0.221 129 A C 1.889 179.325 177.584 -0.247 0.000 1.161 129 A CA 1.332 53.225 52.037 -0.241 0.000 0.653 129 A CB -0.807 18.094 19.000 -0.165 0.000 0.802 129 A HN 0.512 nan 8.150 nan 0.000 0.457 130 I N -3.423 117.003 120.570 -0.239 0.000 3.904 130 I HA 0.378 4.547 4.170 -0.001 0.000 0.333 130 I C -0.502 175.590 176.117 -0.043 0.000 1.361 130 I CA -0.270 60.993 61.300 -0.061 0.000 1.116 130 I CB 0.003 37.888 38.000 -0.191 0.000 1.028 130 I HN -0.027 nan 8.210 nan 0.000 0.398 131 L N 1.974 122.981 121.223 -0.360 0.000 2.280 131 L HA 0.543 4.882 4.340 -0.001 0.000 0.287 131 L C -0.978 175.695 176.870 -0.329 0.000 1.023 131 L CA -0.358 54.325 54.840 -0.261 0.000 0.819 131 L CB 0.946 42.686 42.059 -0.533 0.000 1.212 131 L HN 0.026 nan 8.230 nan 0.000 0.420 132 F N 3.567 123.689 119.950 0.287 0.000 2.556 132 F HA 0.648 5.175 4.527 -0.001 0.000 0.327 132 F C -0.349 175.714 175.800 0.438 0.000 1.059 132 F CA -0.938 57.291 58.000 0.381 0.000 0.953 132 F CB 1.942 41.186 39.000 0.407 0.000 1.227 132 F HN 0.152 nan 8.300 nan 0.000 0.478 133 L N 3.690 125.279 121.223 0.611 0.000 2.438 133 L HA 0.574 4.914 4.340 -0.001 0.000 0.270 133 L C -2.724 174.367 176.870 0.369 0.000 0.972 133 L CA -2.694 52.381 54.840 0.391 0.000 0.831 133 L CB 1.985 44.221 42.059 0.295 0.000 1.273 133 L HN 0.183 nan 8.230 nan 0.000 0.405 134 P HA 0.329 nan 4.420 nan 0.000 0.281 134 P C -1.015 176.368 177.300 0.138 0.000 1.286 134 P CA -0.073 63.156 63.100 0.216 0.000 0.772 134 P CB 0.502 32.311 31.700 0.181 0.000 0.862 135 L N 5.803 127.102 121.223 0.126 0.000 2.331 135 L HA 0.524 4.863 4.340 -0.001 0.000 0.275 135 L C -1.981 174.893 176.870 0.007 0.000 1.022 135 L CA -2.771 52.103 54.840 0.057 0.000 0.812 135 L CB 1.556 43.657 42.059 0.070 0.000 1.257 135 L HN 0.137 nan 8.230 nan 0.000 0.435 136 P HA 0.024 nan 4.420 nan 0.000 0.267 136 P C 0.093 177.350 177.300 -0.071 0.000 1.200 136 P CA -0.164 62.917 63.100 -0.031 0.000 0.772 136 P CB 0.771 32.448 31.700 -0.039 0.000 0.855 137 V N 0.000 119.868 119.914 -0.077 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 137 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556