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_C 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 0.000 175.564 175.510 0.090 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 1 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 2 L N 0.043 121.310 121.223 0.074 0.000 2.265 2 L HA -0.055 4.285 4.340 0.000 0.000 0.215 2 L C 1.669 178.639 176.870 0.166 0.000 1.117 2 L CA 0.861 55.810 54.840 0.182 0.000 0.782 2 L CB -0.534 41.575 42.059 0.085 0.000 0.914 2 L HN 0.462 nan 8.230 nan 0.000 0.441 3 V N 0.293 120.250 119.914 0.070 0.000 2.323 3 V HA -0.238 3.882 4.120 0.000 0.000 0.244 3 V C 2.006 178.190 176.094 0.151 0.000 1.041 3 V CA 2.107 64.451 62.300 0.073 0.000 1.025 3 V CB -0.757 31.074 31.823 0.014 0.000 0.656 3 V HN 0.511 nan 8.190 nan 0.000 0.451 4 N N 0.063 118.822 118.700 0.098 0.000 2.043 4 N HA -0.222 4.518 4.740 0.000 0.000 0.193 4 N C 1.850 177.540 175.510 0.301 0.000 1.037 4 N CA 1.600 54.752 53.050 0.171 0.000 0.851 4 N CB -0.344 37.960 38.487 -0.305 0.000 1.027 4 N HN 0.361 nan 8.380 nan 0.000 0.422 5 F N 1.992 122.006 119.950 0.106 0.000 2.120 5 F HA -0.233 4.294 4.527 0.000 0.000 0.300 5 F C 2.446 178.291 175.800 0.075 0.000 1.095 5 F CA 1.498 59.553 58.000 0.092 0.000 1.249 5 F CB -0.878 38.195 39.000 0.123 0.000 0.995 5 F HN 0.245 nan 8.300 nan 0.000 0.480 6 H N 0.198 119.293 119.070 0.042 0.000 2.321 6 H HA -0.131 4.425 4.556 0.000 0.000 0.300 6 H C 2.568 177.904 175.328 0.014 0.000 1.087 6 H CA 1.637 57.651 56.048 -0.058 0.000 1.319 6 H CB -0.086 29.672 29.762 -0.007 0.000 1.379 6 H HN 0.082 nan 8.280 nan 0.000 0.501 7 R N 0.639 121.280 120.500 0.235 0.000 2.096 7 R HA -0.114 4.227 4.340 0.000 0.000 0.235 7 R C 2.495 178.914 176.300 0.198 0.000 1.127 7 R CA 1.097 57.338 56.100 0.236 0.000 0.968 7 R CB -0.520 29.974 30.300 0.322 0.000 0.861 7 R HN 0.403 nan 8.270 nan 0.000 0.440 8 M N -0.049 119.653 119.600 0.171 0.000 2.067 8 M HA -0.164 4.316 4.480 0.000 0.000 0.260 8 M C 2.174 178.465 176.300 -0.014 0.000 1.069 8 M CA 1.655 56.984 55.300 0.050 0.000 1.117 8 M CB -0.122 32.431 32.600 -0.077 0.000 1.334 8 M HN 0.071 nan 8.290 nan 0.000 0.407 9 I N -0.123 120.377 120.570 -0.118 0.000 2.361 9 I HA -0.305 3.865 4.170 0.000 0.000 0.251 9 I C 2.301 178.352 176.117 -0.110 0.000 1.133 9 I CA 1.009 62.209 61.300 -0.166 0.000 1.413 9 I CB -0.421 37.381 38.000 -0.330 0.000 1.073 9 I HN 0.268 nan 8.210 nan 0.000 0.424 10 K N 1.731 122.066 120.400 -0.109 0.000 1.985 10 K HA -0.155 4.165 4.320 0.000 0.000 0.210 10 K C 2.006 178.602 176.600 -0.007 0.000 1.047 10 K CA 1.663 57.914 56.287 -0.059 0.000 0.932 10 K CB -0.420 32.071 32.500 -0.015 0.000 0.716 10 K HN 0.169 nan 8.250 nan 0.000 0.439 11 L N 0.519 121.760 121.223 0.031 0.000 2.013 11 L HA -0.245 4.095 4.340 0.000 0.000 0.212 11 L C 2.629 179.515 176.870 0.027 0.000 1.073 11 L CA 2.152 57.021 54.840 0.049 0.000 0.753 11 L CB -1.080 41.039 42.059 0.100 0.000 0.890 11 L HN 0.547 nan 8.230 nan 0.000 0.432 12 T N -4.979 109.583 114.554 0.014 0.000 2.942 12 T HA -0.086 4.264 4.350 0.000 0.000 0.265 12 T C 1.613 176.315 174.700 0.003 0.000 1.062 12 T CA 1.306 63.409 62.100 0.005 0.000 1.139 12 T CB -0.348 68.514 68.868 -0.009 0.000 0.883 12 T HN 0.478 nan 8.240 nan 0.000 0.468 13 T N -3.252 111.301 114.554 -0.001 0.000 2.978 13 T HA 0.545 4.895 4.350 0.000 0.000 0.248 13 T C 2.002 176.689 174.700 -0.020 0.000 1.018 13 T CA 0.723 62.824 62.100 0.003 0.000 1.026 13 T CB -0.021 68.871 68.868 0.040 0.000 1.032 13 T HN 0.869 nan 8.240 nan 0.000 0.485 14 G N 1.831 110.617 108.800 -0.023 0.000 2.234 14 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 14 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 14 G C 0.057 174.927 174.900 -0.051 0.000 0.997 14 G CA 0.059 45.140 45.100 -0.032 0.000 0.623 14 G HN 0.673 nan 8.290 nan 0.000 0.514 15 K N 0.965 121.326 120.400 -0.064 0.000 2.154 15 K HA 0.462 4.782 4.320 0.000 0.000 0.264 15 K C 0.286 176.830 176.600 -0.093 0.000 1.008 15 K CA -0.029 56.200 56.287 -0.097 0.000 0.937 15 K CB 0.862 33.276 32.500 -0.144 0.000 1.002 15 K HN 0.391 nan 8.250 nan 0.000 0.469 16 E N 1.496 121.649 120.200 -0.078 0.000 1.996 16 E HA 0.171 4.521 4.350 0.000 0.000 0.280 16 E C 0.455 177.017 176.600 -0.064 0.000 1.092 16 E CA -0.173 56.200 56.400 -0.044 0.000 0.862 16 E CB 1.119 30.865 29.700 0.077 0.000 1.066 16 E HN 0.590 nan 8.360 nan 0.000 0.396 17 A N 4.917 127.579 122.820 -0.262 0.000 1.915 17 A HA -0.292 4.028 4.320 0.000 0.000 0.220 17 A C 2.279 179.892 177.584 0.050 0.000 1.198 17 A CA 2.415 54.378 52.037 -0.124 0.000 0.647 17 A CB -1.203 17.545 19.000 -0.421 0.000 0.825 17 A HN 0.910 nan 8.150 nan 0.000 0.456 18 A N -1.449 121.491 122.820 0.200 0.000 1.908 18 A HA -0.037 4.283 4.320 0.000 0.000 0.218 18 A C 2.049 179.741 177.584 0.181 0.000 1.181 18 A CA 1.939 54.079 52.037 0.172 0.000 0.627 18 A CB -0.429 18.693 19.000 0.204 0.000 0.818 18 A HN 0.460 nan 8.150 nan 0.000 0.445 19 L N -0.765 120.586 121.223 0.215 0.000 2.249 19 L HA 0.087 4.427 4.340 0.000 0.000 0.207 19 L C 2.572 179.519 176.870 0.130 0.000 1.090 19 L CA 1.818 56.841 54.840 0.304 0.000 0.802 19 L CB -0.408 41.812 42.059 0.269 0.000 0.947 19 L HN 0.318 nan 8.230 nan 0.000 0.453 20 S N -1.579 114.092 115.700 -0.047 0.000 2.388 20 S HA -0.046 4.424 4.470 0.000 0.000 0.223 20 S C 1.480 175.836 174.600 -0.407 0.000 1.034 20 S CA 1.000 59.023 58.200 -0.294 0.000 0.963 20 S CB -0.176 62.668 63.200 -0.593 0.000 0.827 20 S HN 0.404 nan 8.310 nan 0.000 0.481 21 Y N 0.685 120.946 120.300 -0.065 0.000 2.444 21 Y HA 0.366 4.916 4.550 0.000 0.000 0.252 21 Y C 2.397 178.244 175.900 -0.088 0.000 1.091 21 Y CA -0.335 57.676 58.100 -0.149 0.000 1.276 21 Y CB -0.731 37.409 38.460 -0.534 0.000 1.170 21 Y HN 0.272 nan 8.280 nan 0.000 0.517 22 G N 0.365 109.145 108.800 -0.033 0.000 2.517 22 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 22 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 22 G C 0.847 175.353 174.900 -0.658 0.000 1.109 22 G CA 1.486 46.354 45.100 -0.387 0.000 0.746 22 G HN 0.439 nan 8.290 nan 0.000 0.576 23 F N -2.795 117.262 119.950 0.179 0.000 2.856 23 F HA 0.374 4.901 4.527 0.000 0.000 0.338 23 F C 0.377 176.270 175.800 0.155 0.000 1.100 23 F CA -1.861 56.247 58.000 0.179 0.000 1.150 23 F CB -0.223 38.916 39.000 0.232 0.000 1.101 23 F HN -0.039 nan 8.300 nan 0.000 0.548 24 Y N 2.540 122.928 120.300 0.146 0.000 2.904 24 Y HA 0.284 4.834 4.550 0.000 0.000 0.336 24 Y C 1.434 177.388 175.900 0.089 0.000 1.263 24 Y CA 1.239 59.371 58.100 0.053 0.000 1.547 24 Y CB -0.042 38.387 38.460 -0.052 0.000 1.272 24 Y HN 0.412 nan 8.280 nan 0.000 0.596 25 G N 3.213 111.827 108.800 -0.310 0.000 2.602 25 G HA2 -0.369 3.591 3.960 0.000 0.000 0.306 25 G HA3 -0.369 3.591 3.960 0.000 0.000 0.306 25 G C 0.891 175.838 174.900 0.078 0.000 1.301 25 G CA 0.326 45.291 45.100 -0.225 0.000 0.974 25 G HN 0.934 nan 8.290 nan 0.000 0.547 26 c N -0.505 118.136 118.600 0.068 0.000 2.912 26 c HA 0.412 4.982 4.570 0.000 0.000 0.274 26 c C 1.609 175.616 174.090 -0.138 0.000 1.248 26 c CA 0.896 57.247 56.329 0.036 0.000 1.694 26 c CB -0.953 41.556 42.510 -0.001 0.000 2.024 26 c HN 0.626 nan 8.230 nan 0.000 0.605 27 H N -2.269 116.867 119.070 0.110 0.000 3.360 27 H HA 0.168 4.724 4.556 0.000 0.000 0.262 27 H C 0.299 175.710 175.328 0.139 0.000 1.149 27 H CA -0.029 56.086 56.048 0.112 0.000 1.181 27 H CB 0.309 30.124 29.762 0.088 0.000 1.564 27 H HN 0.320 nan 8.280 nan 0.000 0.565 28 c N 2.495 121.259 118.600 0.273 0.000 2.499 28 c HA 0.571 5.141 4.570 0.000 0.000 0.386 28 c C 1.402 175.581 174.090 0.148 0.000 1.293 28 c CA 0.476 56.945 56.329 0.235 0.000 1.884 28 c CB -0.120 42.553 42.510 0.272 0.000 2.509 28 c HN 0.866 nan 8.230 nan 0.000 0.566 29 G N 2.048 110.910 108.800 0.102 0.000 2.466 29 G HA2 0.104 4.064 3.960 0.000 0.000 0.316 29 G HA3 0.104 4.064 3.960 0.000 0.000 0.316 29 G C -0.436 174.509 174.900 0.075 0.000 1.270 29 G CA -0.294 44.818 45.100 0.019 0.000 0.982 29 G HN 1.875 nan 8.290 nan 0.000 0.506 30 V N 0.511 120.465 119.914 0.067 0.000 2.599 30 V HA 0.557 4.678 4.120 0.000 0.000 0.300 30 V C 1.529 177.677 176.094 0.089 0.000 1.034 30 V CA 1.565 63.920 62.300 0.091 0.000 1.115 30 V CB 0.558 32.438 31.823 0.095 0.000 0.934 30 V HN 3.010 nan 8.190 nan 0.000 0.485 31 G N 3.205 112.058 108.800 0.088 0.000 2.697 31 G HA2 0.393 4.353 3.960 0.000 0.000 0.240 31 G HA3 0.393 4.353 3.960 0.000 0.000 0.240 31 G C 0.285 175.218 174.900 0.056 0.000 1.346 31 G CA -0.375 44.766 45.100 0.068 0.000 0.887 31 G HN 2.880 nan 8.290 nan 0.000 0.569 32 G N -1.203 107.591 108.800 -0.011 0.000 2.498 32 G HA2 0.869 4.829 3.960 0.000 0.000 0.301 32 G HA3 0.869 4.829 3.960 0.000 0.000 0.301 32 G C -0.907 173.813 174.900 -0.300 0.000 1.577 32 G CA 0.473 45.456 45.100 -0.195 0.000 0.868 32 G HN 2.048 nan 8.290 nan 0.000 0.599 33 R N 0.535 120.679 120.500 -0.593 0.000 2.664 33 R HA 0.834 5.174 4.340 0.000 0.000 0.266 33 R C 0.441 176.633 176.300 -0.180 0.000 1.046 33 R CA 0.020 55.969 56.100 -0.252 0.000 0.885 33 R CB 1.278 31.524 30.300 -0.090 0.000 1.254 33 R HN 2.553 nan 8.270 nan 0.000 0.465 34 G N 0.977 109.791 108.800 0.023 0.000 2.681 34 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 34 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 34 G C -0.899 174.133 174.900 0.220 0.000 1.353 34 G CA -0.308 44.846 45.100 0.089 0.000 0.872 34 G HN 0.745 nan 8.290 nan 0.000 0.557 35 S N 2.017 117.808 115.700 0.153 0.000 2.585 35 S HA 0.635 5.105 4.470 0.000 0.000 0.277 35 S C -2.287 172.392 174.600 0.132 0.000 1.241 35 S CA -0.618 57.660 58.200 0.129 0.000 1.041 35 S CB 1.671 64.900 63.200 0.049 0.000 0.987 35 S HN 0.629 nan 8.310 nan 0.000 0.512 36 P HA 0.171 nan 4.420 nan 0.000 0.271 36 P C 0.387 177.632 177.300 -0.092 0.000 1.220 36 P CA -0.346 62.761 63.100 0.012 0.000 0.768 36 P CB 0.491 32.135 31.700 -0.093 0.000 0.848 37 K N 1.950 122.210 120.400 -0.234 0.000 2.097 37 K HA -0.066 4.254 4.320 0.000 0.000 0.206 37 K C 0.702 177.117 176.600 -0.308 0.000 1.049 37 K CA 1.659 57.655 56.287 -0.485 0.000 0.933 37 K CB -0.538 31.213 32.500 -1.249 0.000 0.717 37 K HN 0.668 nan 8.250 nan 0.000 0.442 38 D N -3.357 116.944 120.400 -0.164 0.000 2.970 38 D HA 0.258 4.898 4.640 0.000 0.000 0.344 38 D C 0.627 176.932 176.300 0.007 0.000 1.365 38 D CA -0.008 53.970 54.000 -0.037 0.000 0.910 38 D CB -0.035 40.789 40.800 0.041 0.000 1.445 38 D HN -0.146 nan 8.370 nan 0.000 0.532 39 A N -0.265 122.574 122.820 0.032 0.000 1.902 39 A HA -0.084 4.236 4.320 0.000 0.000 0.217 39 A C 1.956 179.571 177.584 0.051 0.000 1.181 39 A CA 2.703 54.760 52.037 0.032 0.000 0.623 39 A CB -1.413 17.610 19.000 0.038 0.000 0.818 39 A HN 0.603 nan 8.150 nan 0.000 0.443 40 T N -0.218 114.369 114.554 0.055 0.000 2.788 40 T HA -0.144 4.206 4.350 0.000 0.000 0.268 40 T C 1.686 176.448 174.700 0.103 0.000 1.044 40 T CA 1.614 63.740 62.100 0.044 0.000 1.139 40 T CB -0.385 68.328 68.868 -0.258 0.000 0.867 40 T HN 0.531 nan 8.240 nan 0.000 0.454 41 D N 0.798 121.268 120.400 0.116 0.000 2.144 41 D HA -0.034 4.606 4.640 0.000 0.000 0.200 41 D C 2.332 178.677 176.300 0.075 0.000 0.978 41 D CA 0.857 54.956 54.000 0.165 0.000 0.833 41 D CB -0.041 40.830 40.800 0.119 0.000 0.961 41 D HN 0.284 nan 8.370 nan 0.000 0.470 42 R N -0.600 119.910 120.500 0.018 0.000 2.115 42 R HA -0.039 4.301 4.340 0.000 0.000 0.230 42 R C 2.554 178.844 176.300 -0.018 0.000 1.111 42 R CA 1.002 57.077 56.100 -0.041 0.000 0.976 42 R CB -0.437 29.839 30.300 -0.041 0.000 0.870 42 R HN 0.277 nan 8.270 nan 0.000 0.445 43 c N -0.203 118.418 118.600 0.035 0.000 2.413 43 c HA -0.144 4.426 4.570 0.000 0.000 0.277 43 c C 2.819 176.903 174.090 -0.009 0.000 1.265 43 c CA 0.254 56.566 56.329 -0.027 0.000 1.752 43 c CB -0.853 41.634 42.510 -0.038 0.000 1.998 43 c HN 0.618 nan 8.230 nan 0.000 0.489 44 c N 0.033 118.712 118.600 0.131 0.000 2.457 44 c HA -0.033 4.537 4.570 0.000 0.000 0.278 44 c C 2.727 176.878 174.090 0.101 0.000 1.309 44 c CA 0.726 57.156 56.329 0.170 0.000 1.735 44 c CB -1.270 41.404 42.510 0.274 0.000 1.992 44 c HN 0.540 nan 8.230 nan 0.000 0.493 45 V N 1.007 120.917 119.914 -0.007 0.000 2.295 45 V HA -0.227 3.893 4.120 0.000 0.000 0.246 45 V C 2.516 178.584 176.094 -0.044 0.000 1.049 45 V CA 2.612 64.856 62.300 -0.094 0.000 1.024 45 V CB -1.269 30.402 31.823 -0.253 0.000 0.648 45 V HN 0.574 nan 8.190 nan 0.000 0.447 46 T N -1.267 113.259 114.554 -0.047 0.000 2.746 46 T HA -0.233 4.117 4.350 0.000 0.000 0.267 46 T C 1.880 176.551 174.700 -0.048 0.000 1.039 46 T CA 1.740 63.809 62.100 -0.051 0.000 1.142 46 T CB -0.424 68.406 68.868 -0.063 0.000 0.866 46 T HN 0.595 nan 8.240 nan 0.000 0.444 47 H N 1.149 120.134 119.070 -0.143 0.000 2.357 47 H HA -0.098 4.458 4.556 0.000 0.000 0.301 47 H C 1.732 176.943 175.328 -0.195 0.000 1.082 47 H CA 1.605 57.524 56.048 -0.216 0.000 1.342 47 H CB -0.059 29.543 29.762 -0.268 0.000 1.389 47 H HN 0.234 nan 8.280 nan 0.000 0.511 48 D N -0.001 120.353 120.400 -0.077 0.000 2.123 48 D HA -0.151 4.489 4.640 0.000 0.000 0.196 48 D C 2.525 178.800 176.300 -0.042 0.000 0.992 48 D CA 1.222 55.193 54.000 -0.049 0.000 0.833 48 D CB -0.676 40.164 40.800 0.067 0.000 0.954 48 D HN 0.343 nan 8.370 nan 0.000 0.455 49 c N -0.184 118.392 118.600 -0.041 0.000 2.429 49 c HA -0.119 4.452 4.570 0.000 0.000 0.277 49 c C 3.024 177.091 174.090 -0.038 0.000 1.262 49 c CA 0.020 56.333 56.329 -0.028 0.000 1.733 49 c CB -0.952 41.539 42.510 -0.032 0.000 2.010 49 c HN 0.491 nan 8.230 nan 0.000 0.483 50 c N -0.298 118.254 118.600 -0.081 0.000 2.413 50 c HA -0.143 4.427 4.570 0.000 0.000 0.276 50 c C 2.605 176.702 174.090 0.012 0.000 1.236 50 c CA 1.042 57.328 56.329 -0.072 0.000 1.735 50 c CB -1.428 40.995 42.510 -0.143 0.000 2.031 50 c HN 0.659 nan 8.230 nan 0.000 0.474 51 Y N 1.124 121.256 120.300 -0.280 0.000 2.293 51 Y HA -0.048 4.503 4.550 0.000 0.000 0.291 51 Y C 2.474 178.308 175.900 -0.109 0.000 1.137 51 Y CA 1.289 59.261 58.100 -0.213 0.000 1.202 51 Y CB -0.656 37.666 38.460 -0.228 0.000 0.990 51 Y HN 0.403 nan 8.280 nan 0.000 0.537 52 K N -0.325 120.116 120.400 0.069 0.000 2.057 52 K HA -0.165 4.156 4.320 0.000 0.000 0.207 52 K C 2.273 178.874 176.600 0.002 0.000 1.049 52 K CA 1.177 57.484 56.287 0.033 0.000 0.931 52 K CB -0.122 32.395 32.500 0.029 0.000 0.714 52 K HN 0.203 nan 8.250 nan 0.000 0.440 53 R N 0.733 121.227 120.500 -0.011 0.000 2.083 53 R HA -0.117 4.223 4.340 0.000 0.000 0.237 53 R C 2.380 178.657 176.300 -0.038 0.000 1.137 53 R CA 1.312 57.397 56.100 -0.025 0.000 0.951 53 R CB -0.454 29.826 30.300 -0.033 0.000 0.851 53 R HN 0.145 nan 8.270 nan 0.000 0.434 54 L N 0.831 122.018 121.223 -0.059 0.000 1.990 54 L HA -0.242 4.098 4.340 0.000 0.000 0.213 54 L C 2.415 179.242 176.870 -0.072 0.000 1.072 54 L CA 1.597 56.384 54.840 -0.090 0.000 0.755 54 L CB -0.475 41.481 42.059 -0.170 0.000 0.889 54 L HN 0.271 nan 8.230 nan 0.000 0.432 55 E N 0.311 120.475 120.200 -0.060 0.000 2.097 55 E HA -0.305 4.045 4.350 0.000 0.000 0.196 55 E C 2.116 178.702 176.600 -0.023 0.000 1.000 55 E CA 1.759 58.137 56.400 -0.036 0.000 0.804 55 E CB -0.230 29.464 29.700 -0.010 0.000 0.740 55 E HN 0.560 nan 8.360 nan 0.000 0.454 56 K N 1.373 121.762 120.400 -0.018 0.000 2.063 56 K HA -0.173 4.147 4.320 0.000 0.000 0.208 56 K C 1.986 178.576 176.600 -0.017 0.000 1.048 56 K CA 1.475 57.754 56.287 -0.013 0.000 0.928 56 K CB -0.265 32.228 32.500 -0.011 0.000 0.713 56 K HN -0.047 nan 8.250 nan 0.000 0.442 57 R N 0.095 120.581 120.500 -0.024 0.000 2.328 57 R HA -0.006 4.334 4.340 0.000 0.000 0.207 57 R C 0.861 177.147 176.300 -0.024 0.000 1.056 57 R CA 0.644 56.730 56.100 -0.025 0.000 1.016 57 R CB -0.141 30.141 30.300 -0.031 0.000 0.872 57 R HN 0.709 nan 8.270 nan 0.000 0.471 58 G N 0.173 108.958 108.800 -0.025 0.000 2.132 58 G HA2 -0.273 3.687 3.960 0.000 0.000 0.234 58 G HA3 -0.273 3.687 3.960 0.000 0.000 0.234 58 G C 0.150 175.033 174.900 -0.029 0.000 0.989 58 G CA -0.222 44.865 45.100 -0.022 0.000 0.676 58 G HN 0.324 nan 8.290 nan 0.000 0.522 59 c N 0.657 119.232 118.600 -0.042 0.000 2.534 59 c HA 0.688 5.258 4.570 0.000 0.000 0.385 59 c C 1.664 175.717 174.090 -0.062 0.000 1.264 59 c CA 0.336 56.633 56.329 -0.054 0.000 2.342 59 c CB 0.568 43.031 42.510 -0.079 0.000 2.564 59 c HN 0.840 nan 8.230 nan 0.000 0.603 60 G N 1.216 109.987 108.800 -0.048 0.000 2.599 60 G HA2 0.506 4.466 3.960 0.000 0.000 0.264 60 G HA3 0.506 4.466 3.960 0.000 0.000 0.264 60 G C 0.567 175.401 174.900 -0.110 0.000 1.200 60 G CA 0.571 45.652 45.100 -0.032 0.000 0.896 60 G HN 0.880 nan 8.290 nan 0.000 0.536 61 T N -2.259 112.229 114.554 -0.111 0.000 3.482 61 T HA 0.157 4.507 4.350 0.000 0.000 0.195 61 T C 1.778 176.397 174.700 -0.135 0.000 0.940 61 T CA -0.016 61.876 62.100 -0.346 0.000 1.044 61 T CB -0.014 68.466 68.868 -0.646 0.000 1.209 61 T HN 0.318 nan 8.240 nan 0.000 0.318 62 K N 0.672 121.089 120.400 0.029 0.000 2.147 62 K HA 0.126 4.446 4.320 0.000 0.000 0.205 62 K C 1.207 177.725 176.600 -0.137 0.000 1.049 62 K CA 1.455 57.767 56.287 0.041 0.000 0.936 62 K CB -0.249 32.285 32.500 0.057 0.000 0.722 62 K HN 0.343 nan 8.250 nan 0.000 0.446 63 F N 0.064 120.036 119.950 0.037 0.000 2.678 63 F HA 0.168 4.695 4.527 0.000 0.000 0.305 63 F C 0.330 176.138 175.800 0.013 0.000 1.090 63 F CA -0.607 57.410 58.000 0.028 0.000 1.272 63 F CB 0.371 39.384 39.000 0.022 0.000 1.060 63 F HN -0.123 nan 8.300 nan 0.000 0.576 64 L N 1.555 122.860 121.223 0.137 0.000 2.260 64 L HA 0.351 4.691 4.340 0.000 0.000 0.289 64 L C 0.568 177.478 176.870 0.066 0.000 1.057 64 L CA -0.483 54.414 54.840 0.096 0.000 0.811 64 L CB 0.213 42.313 42.059 0.069 0.000 1.184 64 L HN 0.084 nan 8.230 nan 0.000 0.429 65 S N 4.196 119.912 115.700 0.027 0.000 2.632 65 S HA 0.703 5.173 4.470 0.000 0.000 0.271 65 S C -0.648 173.948 174.600 -0.006 0.000 1.260 65 S CA -0.413 57.734 58.200 -0.088 0.000 1.010 65 S CB 1.156 64.323 63.200 -0.056 0.000 0.965 65 S HN 0.555 nan 8.310 nan 0.000 0.534 66 Y N -1.807 118.554 120.300 0.103 0.000 2.625 66 Y HA 0.703 5.254 4.550 0.000 0.000 0.338 66 Y C -1.031 174.968 175.900 0.166 0.000 1.123 66 Y CA -1.497 56.667 58.100 0.106 0.000 1.046 66 Y CB 0.829 39.341 38.460 0.086 0.000 1.299 66 Y HN 0.625 nan 8.280 nan 0.000 0.464 67 K N 1.942 122.565 120.400 0.372 0.000 2.123 67 K HA 0.692 5.012 4.320 0.000 0.000 0.259 67 K C -1.443 175.421 176.600 0.440 0.000 0.960 67 K CA -0.611 55.839 56.287 0.271 0.000 0.872 67 K CB 1.777 34.347 32.500 0.118 0.000 1.079 67 K HN 0.731 nan 8.250 nan 0.000 0.440 68 F N -1.727 118.332 119.950 0.182 0.000 2.741 68 F HA 0.617 5.144 4.527 0.000 0.000 0.313 68 F C -1.137 174.721 175.800 0.096 0.000 1.153 68 F CA -0.921 57.168 58.000 0.148 0.000 0.931 68 F CB 1.202 40.327 39.000 0.208 0.000 1.335 68 F HN 0.521 nan 8.300 nan 0.000 0.460 69 S N 0.643 116.430 115.700 0.145 0.000 2.638 69 S HA 0.755 5.225 4.470 0.000 0.000 0.274 69 S C -1.925 172.784 174.600 0.181 0.000 1.157 69 S CA -0.815 57.379 58.200 -0.009 0.000 0.826 69 S CB 2.171 65.366 63.200 -0.008 0.000 1.139 69 S HN 1.242 nan 8.310 nan 0.000 0.474 70 N N -0.586 118.176 118.700 0.103 0.000 2.357 70 N HA 0.514 5.254 4.740 0.000 0.000 0.284 70 N C -1.844 173.707 175.510 0.069 0.000 1.236 70 N CA -0.650 52.478 53.050 0.130 0.000 0.774 70 N CB 2.075 40.666 38.487 0.173 0.000 1.534 70 N HN 0.551 nan 8.380 nan 0.000 0.478 71 S N 0.184 115.921 115.700 0.062 0.000 2.539 71 S HA 0.581 5.051 4.470 0.000 0.000 0.235 71 S C 0.533 175.156 174.600 0.038 0.000 1.326 71 S CA 0.527 58.751 58.200 0.040 0.000 1.183 71 S CB -0.847 62.372 63.200 0.033 0.000 1.073 71 S HN 1.205 nan 8.310 nan 0.000 0.480 72 G N 3.665 112.487 108.800 0.037 0.000 2.556 72 G HA2 -0.338 3.622 3.960 0.000 0.000 0.283 72 G HA3 -0.338 3.622 3.960 0.000 0.000 0.283 72 G C 1.097 176.022 174.900 0.042 0.000 1.177 72 G CA 0.632 45.752 45.100 0.032 0.000 0.978 72 G HN 1.608 nan 8.290 nan 0.000 0.554 73 S N 0.428 116.147 115.700 0.033 0.000 2.522 73 S HA 0.138 4.608 4.470 0.000 0.000 0.227 73 S C 1.253 175.875 174.600 0.037 0.000 0.986 73 S CA 1.230 59.449 58.200 0.033 0.000 0.929 73 S CB 0.060 63.272 63.200 0.019 0.000 0.769 73 S HN 0.788 nan 8.310 nan 0.000 0.529 74 R N 1.409 121.932 120.500 0.039 0.000 2.370 74 R HA 0.343 4.683 4.340 0.000 0.000 0.309 74 R C -1.105 175.237 176.300 0.069 0.000 1.059 74 R CA 0.016 56.140 56.100 0.040 0.000 0.981 74 R CB -0.018 30.302 30.300 0.033 0.000 0.972 74 R HN 0.380 nan 8.270 nan 0.000 0.437 75 I N 3.010 123.620 120.570 0.067 0.000 2.404 75 I HA 0.212 4.383 4.170 0.000 0.000 0.293 75 I C -0.157 176.017 176.117 0.095 0.000 0.992 75 I CA -0.419 60.951 61.300 0.116 0.000 1.149 75 I CB 2.389 40.435 38.000 0.077 0.000 1.315 75 I HN 0.479 nan 8.210 nan 0.000 0.446 76 T N 4.715 119.360 114.554 0.151 0.000 2.812 76 T HA 0.313 4.663 4.350 0.000 0.000 0.282 76 T C -0.572 174.227 174.700 0.165 0.000 0.990 76 T CA -0.319 61.847 62.100 0.111 0.000 0.960 76 T CB 0.839 69.758 68.868 0.085 0.000 0.948 76 T HN 0.485 nan 8.240 nan 0.000 0.438 77 c N 3.295 121.954 118.600 0.097 0.000 2.536 77 c HA 0.752 5.322 4.570 0.000 0.000 0.396 77 c C 1.400 175.550 174.090 0.099 0.000 1.279 77 c CA -0.707 55.688 56.329 0.110 0.000 2.148 77 c CB -0.426 42.074 42.510 -0.018 0.000 2.584 77 c HN 1.033 nan 8.230 nan 0.000 0.579 78 A N 2.964 125.864 122.820 0.133 0.000 2.313 78 A HA 0.387 4.707 4.320 0.000 0.000 0.261 78 A C 0.170 177.789 177.584 0.059 0.000 1.090 78 A CA -0.272 51.819 52.037 0.089 0.000 0.807 78 A CB 0.245 19.303 19.000 0.097 0.000 1.055 78 A HN 0.885 nan 8.150 nan 0.000 0.492 79 K N 0.696 121.121 120.400 0.041 0.000 2.379 79 K HA 0.261 4.581 4.320 0.000 0.000 0.284 79 K C -0.132 176.488 176.600 0.033 0.000 1.044 79 K CA 0.182 56.485 56.287 0.027 0.000 0.974 79 K CB 0.097 32.609 32.500 0.019 0.000 0.962 79 K HN 0.855 nan 8.250 nan 0.000 0.474 80 Q N 2.524 122.340 119.800 0.027 0.000 2.782 80 Q HA 0.117 4.457 4.340 0.000 0.000 0.308 80 Q C -1.198 174.814 176.000 0.019 0.000 0.883 80 Q CA -1.153 54.670 55.803 0.033 0.000 0.755 80 Q CB 0.454 29.227 28.738 0.060 0.000 1.454 80 Q HN 0.756 nan 8.270 nan 0.000 0.452 81 D N 0.561 120.973 120.400 0.020 0.000 2.341 81 D HA -0.102 4.538 4.640 0.000 0.000 0.235 81 D C 0.764 177.063 176.300 -0.002 0.000 1.265 81 D CA 0.751 54.756 54.000 0.008 0.000 0.888 81 D CB 0.751 41.557 40.800 0.011 0.000 1.192 81 D HN 0.693 nan 8.370 nan 0.000 0.462 82 S N 0.382 116.075 115.700 -0.011 0.000 2.402 82 S HA -0.151 4.319 4.470 0.000 0.000 0.229 82 S C 2.076 176.654 174.600 -0.037 0.000 1.021 82 S CA 0.698 58.883 58.200 -0.025 0.000 0.974 82 S CB -0.755 62.431 63.200 -0.025 0.000 0.800 82 S HN 0.660 nan 8.310 nan 0.000 0.484 83 c N 1.847 120.429 118.600 -0.030 0.000 2.462 83 c HA 0.125 4.695 4.570 0.000 0.000 0.278 83 c C 3.088 177.150 174.090 -0.047 0.000 1.253 83 c CA 0.724 57.026 56.329 -0.044 0.000 1.713 83 c CB -1.130 41.360 42.510 -0.032 0.000 2.049 83 c HN 0.609 nan 8.230 nan 0.000 0.477 84 R N 0.196 120.692 120.500 -0.006 0.000 2.092 84 R HA -0.121 4.219 4.340 0.000 0.000 0.231 84 R C 2.500 178.769 176.300 -0.051 0.000 1.119 84 R CA 1.485 57.605 56.100 0.035 0.000 0.970 84 R CB -0.480 29.884 30.300 0.107 0.000 0.864 84 R HN 0.450 nan 8.270 nan 0.000 0.440 85 S N 0.440 116.111 115.700 -0.049 0.000 2.368 85 S HA -0.180 4.290 4.470 0.000 0.000 0.224 85 S C 1.903 176.425 174.600 -0.130 0.000 1.029 85 S CA 1.198 59.351 58.200 -0.078 0.000 0.988 85 S CB 0.027 63.202 63.200 -0.041 0.000 0.838 85 S HN 0.336 nan 8.310 nan 0.000 0.462 86 Q N -0.191 119.540 119.800 -0.115 0.000 2.245 86 Q HA -0.023 4.317 4.340 0.000 0.000 0.201 86 Q C 2.091 177.988 176.000 -0.172 0.000 0.955 86 Q CA 0.788 56.515 55.803 -0.126 0.000 0.870 86 Q CB -0.110 28.572 28.738 -0.094 0.000 0.945 86 Q HN 0.509 nan 8.270 nan 0.000 0.461 87 L N 0.235 121.335 121.223 -0.204 0.000 2.056 87 L HA -0.136 4.204 4.340 0.000 0.000 0.207 87 L C 2.349 178.975 176.870 -0.407 0.000 1.078 87 L CA 1.694 56.387 54.840 -0.244 0.000 0.749 87 L CB -1.023 40.930 42.059 -0.177 0.000 0.901 87 L HN 0.386 nan 8.230 nan 0.000 0.433 88 c N 0.003 118.195 118.600 -0.680 0.000 2.413 88 c HA -0.130 4.440 4.570 0.000 0.000 0.276 88 c C 2.737 176.531 174.090 -0.494 0.000 1.248 88 c CA 1.019 56.742 56.329 -1.011 0.000 1.742 88 c CB -0.892 41.091 42.510 -0.879 0.000 2.017 88 c HN 0.616 nan 8.230 nan 0.000 0.481 89 E N -0.166 119.849 120.200 -0.308 0.000 2.106 89 E HA -0.150 4.200 4.350 0.000 0.000 0.192 89 E C 2.279 178.777 176.600 -0.171 0.000 0.984 89 E CA 1.376 57.657 56.400 -0.198 0.000 0.806 89 E CB -0.729 28.886 29.700 -0.142 0.000 0.750 89 E HN 0.755 nan 8.360 nan 0.000 0.458 90 c N 1.291 119.794 118.600 -0.161 0.000 2.436 90 c HA -0.141 4.429 4.570 0.000 0.000 0.277 90 c C 2.301 176.334 174.090 -0.094 0.000 1.241 90 c CA 0.829 57.095 56.329 -0.105 0.000 1.721 90 c CB -0.772 41.715 42.510 -0.040 0.000 2.043 90 c HN 0.407 nan 8.230 nan 0.000 0.472 91 D N 0.477 120.755 120.400 -0.203 0.000 2.097 91 D HA -0.135 4.505 4.640 0.000 0.000 0.195 91 D C 2.140 178.332 176.300 -0.180 0.000 0.989 91 D CA 1.095 54.849 54.000 -0.410 0.000 0.827 91 D CB -0.527 40.006 40.800 -0.446 0.000 0.966 91 D HN 0.507 nan 8.370 nan 0.000 0.456 92 K N 0.650 120.929 120.400 -0.201 0.000 2.044 92 K HA -0.180 4.140 4.320 0.000 0.000 0.210 92 K C 2.012 178.529 176.600 -0.138 0.000 1.049 92 K CA 1.537 57.726 56.287 -0.165 0.000 0.927 92 K CB -0.132 32.265 32.500 -0.171 0.000 0.713 92 K HN 0.059 nan 8.250 nan 0.000 0.443 93 A N 0.938 123.673 122.820 -0.141 0.000 1.883 93 A HA -0.134 4.186 4.320 0.000 0.000 0.217 93 A C 2.334 179.794 177.584 -0.206 0.000 1.186 93 A CA 2.067 54.020 52.037 -0.140 0.000 0.624 93 A CB -0.843 18.086 19.000 -0.117 0.000 0.822 93 A HN 0.530 nan 8.150 nan 0.000 0.444 94 A N -0.211 122.457 122.820 -0.253 0.000 1.873 94 A HA 0.197 4.517 4.320 0.000 0.000 0.215 94 A C 2.552 179.704 177.584 -0.719 0.000 1.186 94 A CA 2.118 53.831 52.037 -0.541 0.000 0.616 94 A CB -1.190 17.483 19.000 -0.546 0.000 0.823 94 A HN 1.127 nan 8.150 nan 0.000 0.442 95 A N -1.038 121.590 122.820 -0.321 0.000 1.892 95 A HA -0.195 4.125 4.320 0.000 0.000 0.218 95 A C 2.339 179.813 177.584 -0.183 0.000 1.188 95 A CA 2.624 54.534 52.037 -0.212 0.000 0.631 95 A CB -1.481 17.479 19.000 -0.067 0.000 0.822 95 A HN 0.428 nan 8.150 nan 0.000 0.447 96 T N -1.371 113.086 114.554 -0.161 0.000 2.746 96 T HA -0.193 4.157 4.350 0.000 0.000 0.267 96 T C 1.960 176.596 174.700 -0.106 0.000 1.039 96 T CA 1.508 63.544 62.100 -0.106 0.000 1.142 96 T CB -0.691 68.121 68.868 -0.093 0.000 0.866 96 T HN 0.648 nan 8.240 nan 0.000 0.444 97 c N 0.816 119.304 118.600 -0.186 0.000 2.425 97 c HA -0.049 4.521 4.570 0.000 0.000 0.277 97 c C 2.319 176.395 174.090 -0.024 0.000 1.280 97 c CA 0.258 56.502 56.329 -0.142 0.000 1.744 97 c CB -1.799 40.575 42.510 -0.227 0.000 1.989 97 c HN 0.490 nan 8.230 nan 0.000 0.491 98 F N 1.683 121.522 119.950 -0.185 0.000 2.186 98 F HA 0.053 4.580 4.527 0.000 0.000 0.299 98 F C 2.542 178.272 175.800 -0.115 0.000 1.090 98 F CA 1.070 58.921 58.000 -0.249 0.000 1.307 98 F CB -1.445 37.206 39.000 -0.582 0.000 1.019 98 F HN 0.310 nan 8.300 nan 0.000 0.489 99 A N -0.070 122.801 122.820 0.086 0.000 1.872 99 A HA -0.161 4.159 4.320 0.000 0.000 0.214 99 A C 2.421 180.031 177.584 0.043 0.000 1.187 99 A CA 1.335 53.401 52.037 0.048 0.000 0.614 99 A CB -0.776 18.233 19.000 0.015 0.000 0.826 99 A HN 0.256 nan 8.150 nan 0.000 0.442 100 R N -0.104 120.413 120.500 0.027 0.000 2.117 100 R HA -0.145 4.195 4.340 0.000 0.000 0.243 100 R C 0.587 176.911 176.300 0.040 0.000 1.143 100 R CA 1.826 57.939 56.100 0.021 0.000 0.968 100 R CB -0.203 30.098 30.300 0.003 0.000 0.863 100 R HN 0.517 nan 8.270 nan 0.000 0.444 101 N N 0.341 119.081 118.700 0.066 0.000 2.214 101 N HA -0.029 4.711 4.740 0.000 0.000 0.214 101 N C 0.718 176.293 175.510 0.109 0.000 1.132 101 N CA -0.001 53.098 53.050 0.081 0.000 0.856 101 N CB 0.576 39.114 38.487 0.086 0.000 1.020 101 N HN 0.254 nan 8.380 nan 0.000 0.509 102 K N 1.063 121.525 120.400 0.103 0.000 2.089 102 K HA -0.118 4.203 4.320 0.000 0.000 0.210 102 K C 1.286 177.946 176.600 0.100 0.000 1.048 102 K CA 1.367 57.715 56.287 0.102 0.000 0.926 102 K CB 0.090 32.619 32.500 0.048 0.000 0.714 102 K HN -0.013 nan 8.250 nan 0.000 0.448 103 T N -0.046 114.552 114.554 0.074 0.000 2.849 103 T HA -0.121 4.229 4.350 0.000 0.000 0.270 103 T C 1.475 176.227 174.700 0.087 0.000 1.066 103 T CA 1.829 63.968 62.100 0.065 0.000 1.130 103 T CB -0.217 68.678 68.868 0.045 0.000 0.864 103 T HN 0.544 nan 8.240 nan 0.000 0.481 104 T N -1.789 112.831 114.554 0.110 0.000 3.092 104 T HA 0.230 4.580 4.350 0.000 0.000 0.258 104 T C 0.289 175.091 174.700 0.170 0.000 1.031 104 T CA -0.672 61.498 62.100 0.117 0.000 0.925 104 T CB -0.547 68.376 68.868 0.093 0.000 1.036 104 T HN 0.319 nan 8.240 nan 0.000 0.544 105 Y N 3.315 123.647 120.300 0.054 0.000 2.721 105 Y HA 0.359 4.909 4.550 0.000 0.000 0.329 105 Y C -0.029 175.942 175.900 0.117 0.000 1.211 105 Y CA -0.513 57.628 58.100 0.068 0.000 1.512 105 Y CB 0.208 38.648 38.460 -0.033 0.000 1.249 105 Y HN 0.181 nan 8.280 nan 0.000 0.549 106 N N 5.494 124.183 118.700 -0.018 0.000 2.399 106 N HA 0.184 4.924 4.740 0.000 0.000 0.280 106 N C 0.016 175.374 175.510 -0.253 0.000 1.008 106 N CA -0.557 52.452 53.050 -0.069 0.000 0.894 106 N CB 1.298 39.715 38.487 -0.117 0.000 1.273 106 N HN 0.722 nan 8.380 nan 0.000 0.486 107 K N 1.828 122.164 120.400 -0.106 0.000 2.442 107 K HA -0.119 4.201 4.320 0.000 0.000 0.198 107 K C 1.130 177.590 176.600 -0.233 0.000 1.044 107 K CA 0.630 56.851 56.287 -0.110 0.000 0.948 107 K CB 0.308 32.814 32.500 0.010 0.000 0.762 107 K HN 0.501 nan 8.250 nan 0.000 0.472 108 K N 0.173 120.346 120.400 -0.380 0.000 2.439 108 K HA -0.121 4.199 4.320 0.000 0.000 0.197 108 K C 0.428 176.706 176.600 -0.536 0.000 1.041 108 K CA 0.993 56.995 56.287 -0.475 0.000 0.970 108 K CB 0.230 32.326 32.500 -0.673 0.000 0.773 108 K HN 0.107 nan 8.250 nan 0.000 0.479 109 Y N -0.329 119.728 120.300 -0.405 0.000 2.500 109 Y HA 0.144 4.694 4.550 0.000 0.000 0.246 109 Y C 1.831 177.214 175.900 -0.861 0.000 1.146 109 Y CA -0.576 57.103 58.100 -0.701 0.000 1.230 109 Y CB -0.017 37.746 38.460 -1.161 0.000 1.214 109 Y HN 0.096 nan 8.280 nan 0.000 0.526 110 Q N 0.005 119.511 119.800 -0.490 0.000 2.030 110 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 110 Q C 0.072 175.819 176.000 -0.422 0.000 0.986 110 Q CA 2.073 57.602 55.803 -0.457 0.000 0.843 110 Q CB -0.058 28.393 28.738 -0.477 0.000 0.904 110 Q HN 0.486 nan 8.270 nan 0.000 0.420 111 Y N -0.905 119.428 120.300 0.054 0.000 2.736 111 Y HA 0.210 4.760 4.550 0.000 0.000 0.293 111 Y C -1.070 174.870 175.900 0.066 0.000 1.062 111 Y CA -1.052 57.076 58.100 0.046 0.000 1.247 111 Y CB -0.140 38.272 38.460 -0.081 0.000 1.200 111 Y HN 0.125 nan 8.280 nan 0.000 0.552 112 Y N 1.462 121.803 120.300 0.069 0.000 2.632 112 Y HA 0.155 4.706 4.550 0.000 0.000 0.329 112 Y C 0.629 176.605 175.900 0.127 0.000 1.174 112 Y CA -0.236 57.922 58.100 0.095 0.000 1.469 112 Y CB 0.591 39.084 38.460 0.056 0.000 1.242 112 Y HN 0.083 nan 8.280 nan 0.000 0.540 113 S N 5.862 121.412 115.700 -0.251 0.000 2.523 113 S HA 0.043 4.513 4.470 0.000 0.000 0.275 113 S C 0.827 175.320 174.600 -0.179 0.000 1.281 113 S CA -0.867 57.231 58.200 -0.171 0.000 1.050 113 S CB 0.680 63.727 63.200 -0.255 0.000 0.937 113 S HN 0.733 nan 8.310 nan 0.000 0.492 114 N N 2.485 121.168 118.700 -0.029 0.000 2.519 114 N HA -0.102 4.638 4.740 0.000 0.000 0.186 114 N C 1.544 177.006 175.510 -0.080 0.000 1.062 114 N CA 0.510 53.565 53.050 0.009 0.000 0.910 114 N CB -0.152 38.339 38.487 0.006 0.000 0.958 114 N HN 0.661 nan 8.380 nan 0.000 0.445 115 K N 0.527 120.790 120.400 -0.228 0.000 2.281 115 K HA -0.147 4.173 4.320 0.000 0.000 0.203 115 K C 0.387 176.768 176.600 -0.366 0.000 1.046 115 K CA 1.145 57.231 56.287 -0.334 0.000 0.938 115 K CB 0.010 32.204 32.500 -0.510 0.000 0.737 115 K HN 0.367 nan 8.250 nan 0.000 0.458 116 H N -0.631 118.382 119.070 -0.096 0.000 2.551 116 H HA 0.118 4.674 4.556 0.000 0.000 0.271 116 H C 0.259 175.666 175.328 0.131 0.000 0.984 116 H CA -0.256 55.773 56.048 -0.032 0.000 1.164 116 H CB -0.318 29.325 29.762 -0.197 0.000 1.437 116 H HN 0.113 nan 8.280 nan 0.000 0.550 117 c N 2.312 121.033 118.600 0.201 0.000 2.585 117 c HA 0.655 5.225 4.570 0.000 0.000 0.406 117 c C 1.310 175.462 174.090 0.103 0.000 1.312 117 c CA -0.415 56.017 56.329 0.172 0.000 1.924 117 c CB -0.226 42.343 42.510 0.099 0.000 2.578 117 c HN 0.689 nan 8.230 nan 0.000 0.580 118 R N 1.456 122.015 120.500 0.097 0.000 2.867 118 R HA 0.934 5.274 4.340 0.000 0.000 0.268 118 R C 0.218 176.554 176.300 0.060 0.000 1.014 118 R CA 0.418 56.560 56.100 0.070 0.000 0.946 118 R CB 0.684 31.027 30.300 0.072 0.000 1.208 118 R HN 2.533 nan 8.270 nan 0.000 0.477 119 G N -0.282 108.548 108.800 0.049 0.000 2.566 119 G HA2 0.094 4.054 3.960 0.000 0.000 0.599 119 G HA3 0.094 4.054 3.960 0.000 0.000 0.599 119 G C -0.214 174.715 174.900 0.048 0.000 1.292 119 G CA -0.172 44.955 45.100 0.044 0.000 0.922 119 G HN 1.368 nan 8.290 nan 0.000 0.514 120 S N 0.556 116.283 115.700 0.045 0.000 2.489 120 S HA 0.584 5.054 4.470 0.000 0.000 0.277 120 S C 0.673 175.314 174.600 0.069 0.000 1.230 120 S CA 0.148 58.377 58.200 0.048 0.000 1.053 120 S CB 0.980 64.200 63.200 0.034 0.000 0.955 120 S HN 0.880 nan 8.310 nan 0.000 0.488 121 T N 6.182 120.787 114.554 0.085 0.000 2.817 121 T HA 0.154 4.504 4.350 0.000 0.000 0.295 121 T C -2.292 172.466 174.700 0.096 0.000 0.958 121 T CA -0.686 61.497 62.100 0.139 0.000 1.157 121 T CB -0.064 68.879 68.868 0.126 0.000 0.898 121 T HN 0.315 nan 8.240 nan 0.000 0.536 122 P HA 0.285 nan 4.420 nan 0.000 0.264 122 P C 0.180 177.494 177.300 0.024 0.000 1.229 122 P CA -0.036 63.072 63.100 0.014 0.000 0.780 122 P CB 0.138 31.806 31.700 -0.053 0.000 0.808 123 R N 2.780 123.293 120.500 0.022 0.000 2.389 123 R HA 0.229 4.570 4.340 0.000 0.000 0.295 123 R C 0.600 176.904 176.300 0.007 0.000 1.075 123 R CA -0.301 55.812 56.100 0.021 0.000 1.005 123 R CB -0.969 29.341 30.300 0.018 0.000 0.987 123 R HN 0.593 nan 8.270 nan 0.000 0.452 124 c N 0.000 118.604 118.600 0.007 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.326 56.329 -0.005 0.000 1.963 124 c CB 0.000 42.508 42.510 -0.003 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568