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 3kxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPVTHIKcLR INGQIKcVKP ISPNTTPAAE HIEHVRKNPR RKAAXDRAAA DATA SEQUENCE RIADKIALKA GGETFVSLRX KKGFTQSELA TAAGLPQPYL SRIENSKQSL DATA SEQUENCE QDKTVQKLAN ALGVSPLEVR AAFERRYEYX E 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.122 176.117 0.008 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.002 38.000 0.004 0.000 1.214 2 P HA 0.872 nan 4.420 nan 0.000 0.293 2 P C -1.136 176.172 177.300 0.015 0.000 1.305 2 P CA -0.842 62.267 63.100 0.015 0.000 0.874 2 P CB 2.099 33.808 31.700 0.016 0.000 1.288 3 V N -2.692 117.239 119.914 0.029 0.000 2.686 3 V HA 0.844 4.964 4.120 0.000 0.000 0.306 3 V C -0.660 175.481 176.094 0.078 0.000 1.065 3 V CA -0.383 61.934 62.300 0.029 0.000 0.894 3 V CB 1.159 33.000 31.823 0.029 0.000 1.004 3 V HN 1.000 nan 8.190 nan 0.000 0.424 4 T N 0.863 115.453 114.554 0.061 0.000 2.909 4 T HA 0.707 5.058 4.350 0.000 0.000 0.299 4 T C -1.042 173.728 174.700 0.117 0.000 1.073 4 T CA -0.534 61.654 62.100 0.147 0.000 0.999 4 T CB 1.620 70.536 68.868 0.081 0.000 1.098 4 T HN 0.866 nan 8.240 nan 0.000 0.477 5 H N 1.726 120.797 119.070 0.001 0.000 2.488 5 H HA 0.655 5.211 4.556 0.000 0.000 0.322 5 H C 0.172 175.500 175.328 0.001 0.000 1.078 5 H CA -1.112 54.937 56.048 0.001 0.000 1.260 5 H CB 0.703 30.466 29.762 0.001 0.000 1.425 5 H HN 0.825 nan 8.280 nan 0.000 0.471 6 I N -0.705 119.910 120.570 0.075 0.000 2.474 6 I HA 0.477 4.647 4.170 0.000 0.000 0.294 6 I C -0.223 175.916 176.117 0.038 0.000 1.005 6 I CA -1.173 60.155 61.300 0.046 0.000 1.113 6 I CB 1.960 39.972 38.000 0.019 0.000 1.289 6 I HN 0.249 nan 8.210 nan 0.000 0.436 7 K N 4.880 125.300 120.400 0.033 0.000 2.339 7 K HA 0.468 4.788 4.320 0.000 0.000 0.286 7 K C -1.368 175.240 176.600 0.014 0.000 1.050 7 K CA -0.268 56.034 56.287 0.024 0.000 0.956 7 K CB 0.709 33.222 32.500 0.021 0.000 0.990 7 K HN 0.815 nan 8.250 nan 0.000 0.475 8 c N 4.043 122.649 118.600 0.010 0.000 2.707 8 c HA 0.426 4.996 4.570 0.000 0.000 0.313 8 c C -0.706 173.385 174.090 0.002 0.000 1.209 8 c CA -1.064 55.268 56.329 0.004 0.000 1.635 8 c CB 1.032 43.542 42.510 0.000 0.000 2.206 8 c HN 0.773 nan 8.230 nan 0.000 0.485 9 L N 2.922 124.145 121.223 -0.001 0.000 2.260 9 L HA 0.507 4.847 4.340 0.000 0.000 0.289 9 L C 0.332 177.198 176.870 -0.006 0.000 1.057 9 L CA 0.208 55.045 54.840 -0.004 0.000 0.811 9 L CB 0.165 42.220 42.059 -0.006 0.000 1.184 9 L HN 0.670 nan 8.230 nan 0.000 0.429 10 R N 5.921 126.418 120.500 -0.005 0.000 2.229 10 R HA 0.537 4.877 4.340 0.000 0.000 0.332 10 R C -1.102 175.193 176.300 -0.009 0.000 0.989 10 R CA -0.333 55.763 56.100 -0.007 0.000 0.842 10 R CB 0.672 30.969 30.300 -0.005 0.000 1.119 10 R HN 0.756 nan 8.270 nan 0.000 0.456 11 I N 5.352 125.915 120.570 -0.012 0.000 2.563 11 I HA 0.224 4.394 4.170 0.000 0.000 0.276 11 I C -1.048 175.060 176.117 -0.015 0.000 1.074 11 I CA -0.423 60.868 61.300 -0.014 0.000 1.124 11 I CB 0.625 38.615 38.000 -0.018 0.000 1.225 11 I HN 0.870 nan 8.210 nan 0.000 0.482 12 N N 5.622 124.315 118.700 -0.012 0.000 2.610 12 N HA -0.163 4.577 4.740 0.000 0.000 0.271 12 N C 0.683 176.186 175.510 -0.012 0.000 1.146 12 N CA 1.296 54.339 53.050 -0.012 0.000 0.711 12 N CB -0.620 37.859 38.487 -0.014 0.000 0.883 12 N HN 1.207 nan 8.380 nan 0.000 0.548 13 G N 0.401 109.195 108.800 -0.010 0.000 2.198 13 G HA2 -0.304 3.657 3.960 0.000 0.000 0.260 13 G HA3 -0.304 3.657 3.960 0.000 0.000 0.260 13 G C -0.233 174.661 174.900 -0.009 0.000 1.025 13 G CA 0.849 45.944 45.100 -0.008 0.000 0.769 13 G HN 0.827 nan 8.290 nan 0.000 0.507 14 Q N -0.782 119.011 119.800 -0.011 0.000 2.295 14 Q HA 0.583 4.923 4.340 0.000 0.000 0.268 14 Q C -0.885 175.108 176.000 -0.012 0.000 1.010 14 Q CA -0.934 54.862 55.803 -0.012 0.000 0.856 14 Q CB 1.483 30.210 28.738 -0.018 0.000 1.349 14 Q HN 0.325 nan 8.270 nan 0.000 0.412 15 I N 3.011 123.576 120.570 -0.009 0.000 2.359 15 I HA 0.412 4.582 4.170 0.000 0.000 0.294 15 I C -0.327 175.785 176.117 -0.009 0.000 0.987 15 I CA -0.557 60.738 61.300 -0.008 0.000 1.225 15 I CB 1.644 39.641 38.000 -0.006 0.000 1.366 15 I HN 0.349 nan 8.210 nan 0.000 0.466 16 K N 4.922 125.316 120.400 -0.009 0.000 2.507 16 K HA 0.407 4.727 4.320 0.000 0.000 0.253 16 K C -0.347 176.250 176.600 -0.005 0.000 0.969 16 K CA -0.417 55.865 56.287 -0.009 0.000 0.908 16 K CB 1.381 33.872 32.500 -0.015 0.000 1.127 16 K HN 0.757 nan 8.250 nan 0.000 0.437 17 c N 2.161 120.759 118.600 -0.002 0.000 2.563 17 c HA 0.188 4.758 4.570 0.000 0.000 0.346 17 c C 0.556 174.648 174.090 0.002 0.000 1.334 17 c CA -0.349 55.980 56.329 -0.000 0.000 1.938 17 c CB 0.512 43.022 42.510 -0.001 0.000 2.445 17 c HN 0.466 nan 8.230 nan 0.000 0.541 18 V N 3.472 123.388 119.914 0.003 0.000 2.508 18 V HA 0.134 4.254 4.120 0.000 0.000 0.281 18 V C 0.084 176.180 176.094 0.004 0.000 1.041 18 V CA 0.298 62.601 62.300 0.005 0.000 1.016 18 V CB 0.512 32.340 31.823 0.008 0.000 0.984 18 V HN 0.509 nan 8.190 nan 0.000 0.478 19 K N 5.425 125.828 120.400 0.006 0.000 2.356 19 K HA 0.521 4.841 4.320 0.000 0.000 0.243 19 K C -2.759 173.846 176.600 0.008 0.000 1.072 19 K CA -1.568 54.722 56.287 0.005 0.000 1.014 19 K CB 0.524 33.027 32.500 0.004 0.000 1.523 19 K HN 0.353 nan 8.250 nan 0.000 0.455 20 P HA 0.070 nan 4.420 nan 0.000 0.271 20 P C -0.346 176.961 177.300 0.013 0.000 1.233 20 P CA -0.496 62.612 63.100 0.014 0.000 0.764 20 P CB 0.175 31.886 31.700 0.018 0.000 0.825 21 I N -0.186 120.392 120.570 0.013 0.000 2.618 21 I HA 0.218 4.388 4.170 0.000 0.000 0.284 21 I C 0.641 176.767 176.117 0.015 0.000 1.146 21 I CA 0.158 61.466 61.300 0.013 0.000 1.425 21 I CB 0.224 38.232 38.000 0.012 0.000 1.383 21 I HN 0.191 nan 8.210 nan 0.000 0.562 22 S N 6.597 122.305 115.700 0.015 0.000 2.252 22 S HA 0.542 5.012 4.470 0.000 0.000 0.180 22 S C -2.154 172.457 174.600 0.018 0.000 1.534 22 S CA -0.905 57.305 58.200 0.017 0.000 1.141 22 S CB -0.346 62.862 63.200 0.015 0.000 1.122 22 S HN 0.702 nan 8.310 nan 0.000 0.475 23 P HA 0.477 nan 4.420 nan 0.000 0.206 23 P C 0.217 177.533 177.300 0.025 0.000 1.870 23 P CA -0.620 62.492 63.100 0.021 0.000 1.166 23 P CB 0.679 32.391 31.700 0.020 0.000 1.760 24 N N 0.308 119.024 118.700 0.026 0.000 2.069 24 N HA -0.145 4.595 4.740 0.000 0.000 0.196 24 N C 0.998 176.528 175.510 0.033 0.000 1.024 24 N CA 1.460 54.528 53.050 0.030 0.000 0.869 24 N CB -0.997 37.507 38.487 0.028 0.000 1.035 24 N HN 0.397 nan 8.380 nan 0.000 0.434 25 T N 1.642 116.215 114.554 0.032 0.000 2.978 25 T HA 0.202 4.552 4.350 0.000 0.000 0.278 25 T C -0.018 174.705 174.700 0.039 0.000 0.945 25 T CA -0.499 61.623 62.100 0.037 0.000 1.070 25 T CB -0.646 68.244 68.868 0.037 0.000 0.948 25 T HN 0.310 nan 8.240 nan 0.000 0.617 26 T N 3.401 117.981 114.554 0.043 0.000 2.925 26 T HA 0.530 4.880 4.350 0.000 0.000 0.285 26 T C -1.862 172.873 174.700 0.057 0.000 1.021 26 T CA -2.062 60.064 62.100 0.043 0.000 1.042 26 T CB 1.666 70.556 68.868 0.037 0.000 1.037 26 T HN 0.114 nan 8.240 nan 0.000 0.481 27 P HA -0.090 nan 4.420 nan 0.000 0.216 27 P C 1.697 179.055 177.300 0.097 0.000 1.153 27 P CA 1.694 64.838 63.100 0.073 0.000 0.858 27 P CB -0.236 31.494 31.700 0.049 0.000 0.789 28 A N -0.143 122.716 122.820 0.065 0.000 1.877 28 A HA -0.139 4.181 4.320 0.000 0.000 0.216 28 A C 2.345 179.992 177.584 0.105 0.000 1.186 28 A CA 2.296 54.373 52.037 0.067 0.000 0.620 28 A CB -1.626 17.392 19.000 0.030 0.000 0.822 28 A HN 0.202 nan 8.150 nan 0.000 0.443 29 A N -0.410 122.460 122.820 0.082 0.000 1.858 29 A HA -0.178 4.142 4.320 0.000 0.000 0.216 29 A C 1.952 179.592 177.584 0.092 0.000 1.190 29 A CA 2.093 54.176 52.037 0.077 0.000 0.617 29 A CB -0.665 18.370 19.000 0.058 0.000 0.827 29 A HN 0.573 nan 8.150 nan 0.000 0.443 30 E N -0.920 119.343 120.200 0.104 0.000 2.114 30 E HA -0.296 4.054 4.350 0.000 0.000 0.199 30 E C 1.769 178.482 176.600 0.188 0.000 1.008 30 E CA 2.016 58.496 56.400 0.133 0.000 0.810 30 E CB -0.324 29.461 29.700 0.142 0.000 0.739 30 E HN 0.825 nan 8.360 nan 0.000 0.456 31 H N -0.560 118.569 119.070 0.098 0.000 2.276 31 H HA -0.043 4.514 4.556 0.000 0.000 0.301 31 H C 1.985 177.365 175.328 0.087 0.000 1.073 31 H CA 2.268 58.372 56.048 0.093 0.000 1.311 31 H CB -0.168 29.625 29.762 0.051 0.000 1.379 31 H HN 0.178 nan 8.280 nan 0.000 0.494 32 I N 0.370 121.063 120.570 0.204 0.000 2.208 32 I HA -0.265 3.905 4.170 0.000 0.000 0.245 32 I C 2.531 178.666 176.117 0.030 0.000 1.097 32 I CA 1.746 63.116 61.300 0.117 0.000 1.363 32 I CB -0.347 37.715 38.000 0.104 0.000 1.051 32 I HN 0.479 nan 8.210 nan 0.000 0.413 33 E N 0.469 120.679 120.200 0.017 0.000 2.070 33 E HA -0.300 4.050 4.350 0.000 0.000 0.197 33 E C 2.124 178.659 176.600 -0.109 0.000 1.004 33 E CA 1.807 58.174 56.400 -0.054 0.000 0.805 33 E CB -0.073 29.581 29.700 -0.077 0.000 0.744 33 E HN 0.555 nan 8.360 nan 0.000 0.451 34 H N -1.099 117.922 119.070 -0.081 0.000 2.389 34 H HA -0.068 4.488 4.556 0.000 0.000 0.299 34 H C 2.065 177.318 175.328 -0.125 0.000 1.081 34 H CA 1.373 57.355 56.048 -0.111 0.000 1.345 34 H CB 0.164 29.838 29.762 -0.146 0.000 1.393 34 H HN 0.030 nan 8.280 nan 0.000 0.520 35 V N 0.628 120.515 119.914 -0.046 0.000 2.343 35 V HA -0.246 3.874 4.120 0.000 0.000 0.247 35 V C 2.047 178.126 176.094 -0.024 0.000 1.051 35 V CA 1.805 64.075 62.300 -0.049 0.000 1.036 35 V CB -0.263 31.540 31.823 -0.034 0.000 0.654 35 V HN 0.413 nan 8.190 nan 0.000 0.451 36 R N -0.530 119.953 120.500 -0.029 0.000 2.307 36 R HA -0.045 4.295 4.340 0.000 0.000 0.199 36 R C 2.130 178.400 176.300 -0.049 0.000 1.000 36 R CA 0.392 56.469 56.100 -0.038 0.000 1.023 36 R CB -0.130 30.144 30.300 -0.044 0.000 0.908 36 R HN 0.425 nan 8.270 nan 0.000 0.473 37 K N 0.698 121.069 120.400 -0.048 0.000 2.288 37 K HA -0.063 4.257 4.320 0.000 0.000 0.201 37 K C 0.619 177.202 176.600 -0.028 0.000 1.048 37 K CA 0.397 56.656 56.287 -0.047 0.000 0.956 37 K CB 0.045 32.514 32.500 -0.051 0.000 0.746 37 K HN -0.038 nan 8.250 nan 0.000 0.461 38 N N 0.745 119.433 118.700 -0.020 0.000 2.430 38 N HA 0.029 4.769 4.740 0.000 0.000 0.265 38 N C -2.010 173.485 175.510 -0.025 0.000 1.100 38 N CA -2.044 50.995 53.050 -0.017 0.000 0.961 38 N CB 1.324 39.804 38.487 -0.012 0.000 1.075 38 N HN -0.109 nan 8.380 nan 0.000 0.478 39 P HA -0.081 nan 4.420 nan 0.000 0.221 39 P C 0.711 177.994 177.300 -0.027 0.000 1.150 39 P CA 1.035 64.116 63.100 -0.031 0.000 0.800 39 P CB 0.506 32.189 31.700 -0.028 0.000 0.787 40 R N 0.099 120.587 120.500 -0.020 0.000 2.090 40 R HA 0.045 4.385 4.340 0.000 0.000 0.228 40 R C 2.580 178.871 176.300 -0.015 0.000 1.110 40 R CA 0.806 56.896 56.100 -0.016 0.000 0.973 40 R CB -0.482 29.811 30.300 -0.012 0.000 0.869 40 R HN 0.243 nan 8.270 nan 0.000 0.440 41 R N 1.029 121.520 120.500 -0.014 0.000 2.066 41 R HA -0.077 4.263 4.340 0.000 0.000 0.232 41 R C 2.375 178.665 176.300 -0.017 0.000 1.131 41 R CA 1.157 57.250 56.100 -0.011 0.000 0.955 41 R CB -0.219 30.076 30.300 -0.008 0.000 0.851 41 R HN 0.126 nan 8.270 nan 0.000 0.432 42 K N 0.680 121.063 120.400 -0.027 0.000 2.032 42 K HA -0.177 4.143 4.320 0.000 0.000 0.209 42 K C 2.058 178.635 176.600 -0.040 0.000 1.048 42 K CA 1.584 57.847 56.287 -0.039 0.000 0.927 42 K CB -0.125 32.341 32.500 -0.056 0.000 0.712 42 K HN 0.164 nan 8.250 nan 0.000 0.441 43 A N 1.396 124.195 122.820 -0.036 0.000 1.865 43 A HA -0.026 4.294 4.320 0.000 0.000 0.217 43 A C 1.453 179.023 177.584 -0.023 0.000 1.191 43 A CA 1.490 53.508 52.037 -0.032 0.000 0.623 43 A CB -1.008 17.976 19.000 -0.027 0.000 0.826 43 A HN 0.531 nan 8.150 nan 0.000 0.444 47 R N 1.429 121.919 120.500 -0.017 0.000 2.096 47 R HA 0.065 4.405 4.340 0.000 0.000 0.235 47 R C 2.129 178.424 176.300 -0.008 0.000 1.127 47 R CA 1.551 57.644 56.100 -0.012 0.000 0.968 47 R CB -0.128 30.166 30.300 -0.011 0.000 0.861 47 R HN 0.156 nan 8.270 nan 0.000 0.440 48 A N 1.301 124.117 122.820 -0.007 0.000 1.877 48 A HA -0.116 4.204 4.320 0.000 0.000 0.216 48 A C 2.394 179.976 177.584 -0.004 0.000 1.186 48 A CA 1.666 53.701 52.037 -0.004 0.000 0.620 48 A CB -0.647 18.352 19.000 -0.002 0.000 0.822 48 A HN 0.388 nan 8.150 nan 0.000 0.443 49 A N -0.119 122.698 122.820 -0.005 0.000 1.908 49 A HA 0.094 4.414 4.320 0.000 0.000 0.218 49 A C 2.502 180.083 177.584 -0.005 0.000 1.181 49 A CA 2.314 54.349 52.037 -0.003 0.000 0.627 49 A CB -1.018 17.981 19.000 -0.003 0.000 0.818 49 A HN 1.076 nan 8.150 nan 0.000 0.445 50 A N -0.589 122.227 122.820 -0.006 0.000 1.873 50 A HA -0.136 4.184 4.320 0.000 0.000 0.215 50 A C 2.229 179.810 177.584 -0.005 0.000 1.186 50 A CA 1.696 53.729 52.037 -0.006 0.000 0.616 50 A CB -0.456 18.540 19.000 -0.007 0.000 0.823 50 A HN 0.503 nan 8.150 nan 0.000 0.442 51 R N -0.511 119.986 120.500 -0.005 0.000 2.091 51 R HA -0.078 4.262 4.340 0.000 0.000 0.238 51 R C 1.930 178.228 176.300 -0.003 0.000 1.136 51 R CA 1.824 57.922 56.100 -0.004 0.000 0.959 51 R CB -0.441 29.857 30.300 -0.003 0.000 0.856 51 R HN 0.624 nan 8.270 nan 0.000 0.437 52 I N -0.131 120.437 120.570 -0.003 0.000 2.315 52 I HA -0.209 3.961 4.170 0.000 0.000 0.248 52 I C 2.374 178.488 176.117 -0.005 0.000 1.117 52 I CA 1.056 62.354 61.300 -0.003 0.000 1.404 52 I CB -0.306 37.693 38.000 -0.002 0.000 1.071 52 I HN 0.221 nan 8.210 nan 0.000 0.419 53 A N 0.408 123.225 122.820 -0.006 0.000 1.972 53 A HA -0.222 4.098 4.320 0.000 0.000 0.219 53 A C 1.946 179.526 177.584 -0.007 0.000 1.169 53 A CA 1.825 53.857 52.037 -0.009 0.000 0.635 53 A CB -0.487 18.505 19.000 -0.012 0.000 0.810 53 A HN 0.329 nan 8.150 nan 0.000 0.446 54 D N 0.002 120.399 120.400 -0.005 0.000 2.097 54 D HA -0.120 4.520 4.640 0.000 0.000 0.195 54 D C 1.888 178.186 176.300 -0.003 0.000 0.989 54 D CA 1.304 55.302 54.000 -0.003 0.000 0.827 54 D CB -0.247 40.552 40.800 -0.002 0.000 0.966 54 D HN 0.474 nan 8.370 nan 0.000 0.456 55 K N 0.255 120.653 120.400 -0.003 0.000 2.147 55 K HA -0.068 4.252 4.320 0.000 0.000 0.205 55 K C 2.306 178.903 176.600 -0.004 0.000 1.049 55 K CA 0.538 56.823 56.287 -0.003 0.000 0.936 55 K CB 0.037 32.535 32.500 -0.003 0.000 0.722 55 K HN 0.210 nan 8.250 nan 0.000 0.446 56 I N 0.884 121.451 120.570 -0.005 0.000 2.202 56 I HA -0.243 3.927 4.170 0.000 0.000 0.242 56 I C 2.539 178.653 176.117 -0.005 0.000 1.091 56 I CA 0.969 62.264 61.300 -0.007 0.000 1.368 56 I CB -0.353 37.642 38.000 -0.009 0.000 1.058 56 I HN 0.114 nan 8.210 nan 0.000 0.410 57 A N 0.648 123.466 122.820 -0.003 0.000 1.902 57 A HA -0.210 4.110 4.320 0.000 0.000 0.217 57 A C 2.351 179.937 177.584 0.003 0.000 1.181 57 A CA 1.500 53.538 52.037 0.001 0.000 0.623 57 A CB -0.875 18.126 19.000 0.001 0.000 0.818 57 A HN 0.424 nan 8.150 nan 0.000 0.443 58 L N -1.063 120.161 121.223 0.002 0.000 2.056 58 L HA -0.151 4.189 4.340 0.000 0.000 0.207 58 L C 2.525 179.396 176.870 0.003 0.000 1.078 58 L CA 2.086 56.928 54.840 0.003 0.000 0.749 58 L CB -0.185 41.875 42.059 0.002 0.000 0.901 58 L HN 0.383 nan 8.230 nan 0.000 0.433 59 K N -0.015 120.385 120.400 -0.000 0.000 2.148 59 K HA -0.090 4.230 4.320 0.000 0.000 0.204 59 K C 1.536 178.135 176.600 -0.002 0.000 1.050 59 K CA 1.507 57.792 56.287 -0.002 0.000 0.942 59 K CB -0.057 32.440 32.500 -0.005 0.000 0.724 59 K HN 0.357 nan 8.250 nan 0.000 0.446 60 A N -1.612 121.207 122.820 -0.002 0.000 2.348 60 A HA 0.428 4.748 4.320 0.000 0.000 0.224 60 A C 1.372 178.960 177.584 0.008 0.000 1.227 60 A CA 0.587 52.622 52.037 -0.004 0.000 0.885 60 A CB 0.091 19.083 19.000 -0.013 0.000 0.933 60 A HN 0.453 nan 8.150 nan 0.000 0.506 61 G N -2.382 106.427 108.800 0.014 0.000 2.339 61 G HA2 0.296 4.256 3.960 0.000 0.000 0.209 61 G HA3 0.296 4.256 3.960 0.000 0.000 0.209 61 G C 0.895 175.811 174.900 0.027 0.000 1.015 61 G CA 0.319 45.434 45.100 0.026 0.000 0.635 61 G HN 2.055 nan 8.290 nan 0.000 0.499 62 G N -0.664 108.150 108.800 0.023 0.000 2.325 62 G HA2 0.545 4.505 3.960 0.000 0.000 0.295 62 G HA3 0.545 4.505 3.960 0.000 0.000 0.295 62 G C -1.367 173.545 174.900 0.020 0.000 1.274 62 G CA 0.329 45.443 45.100 0.023 0.000 0.857 62 G HN 0.737 nan 8.290 nan 0.000 0.499 63 E N 0.921 121.134 120.200 0.022 0.000 2.480 63 E HA 0.434 4.784 4.350 0.000 0.000 0.258 63 E C 1.060 177.680 176.600 0.032 0.000 0.984 63 E CA 0.690 57.101 56.400 0.019 0.000 0.930 63 E CB 0.409 30.120 29.700 0.018 0.000 0.936 63 E HN 0.719 nan 8.360 nan 0.000 0.466 64 T N 1.167 115.734 114.554 0.021 0.000 2.897 64 T HA 0.230 4.580 4.350 0.000 0.000 0.278 64 T C 0.911 175.651 174.700 0.068 0.000 0.981 64 T CA -0.667 61.457 62.100 0.039 0.000 0.973 64 T CB 0.501 69.375 68.868 0.009 0.000 1.092 64 T HN 0.447 nan 8.240 nan 0.000 0.543 65 F N 0.692 120.631 119.950 -0.018 0.000 2.134 65 F HA -0.019 4.508 4.527 0.000 0.000 0.299 65 F C 2.131 177.935 175.800 0.006 0.000 1.097 65 F CA 1.399 59.410 58.000 0.018 0.000 1.264 65 F CB -0.639 38.389 39.000 0.046 0.000 1.001 65 F HN 0.358 nan 8.300 nan 0.000 0.479 66 V N -0.605 119.328 119.914 0.033 0.000 2.295 66 V HA -0.295 3.825 4.120 0.000 0.000 0.246 66 V C 2.636 178.670 176.094 -0.100 0.000 1.049 66 V CA 1.900 64.175 62.300 -0.042 0.000 1.024 66 V CB -1.248 30.594 31.823 0.033 0.000 0.648 66 V HN 0.515 nan 8.190 nan 0.000 0.447 67 S N 0.207 115.871 115.700 -0.060 0.000 2.369 67 S HA -0.280 4.190 4.470 0.000 0.000 0.225 67 S C 2.023 176.578 174.600 -0.076 0.000 1.043 67 S CA 2.445 60.615 58.200 -0.049 0.000 1.074 67 S CB -0.500 62.685 63.200 -0.025 0.000 0.962 67 S HN 0.442 nan 8.310 nan 0.000 0.433 68 L N 2.346 123.498 121.223 -0.117 0.000 2.012 68 L HA 0.057 4.397 4.340 0.000 0.000 0.210 68 L C 1.654 178.427 176.870 -0.161 0.000 1.073 68 L CA 1.703 56.464 54.840 -0.132 0.000 0.748 68 L CB -0.948 41.017 42.059 -0.157 0.000 0.891 68 L HN 0.349 nan 8.230 nan 0.000 0.431 72 K N 0.839 121.277 120.400 0.064 0.000 2.444 72 K HA 0.141 4.461 4.320 0.000 0.000 0.193 72 K C 0.789 177.432 176.600 0.072 0.000 1.024 72 K CA 1.056 57.419 56.287 0.126 0.000 1.077 72 K CB 0.781 33.435 32.500 0.257 0.000 0.833 72 K HN 0.439 nan 8.250 nan 0.000 0.517 73 G N 1.711 110.523 108.800 0.021 0.000 2.182 73 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 73 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 73 G C -0.410 174.361 174.900 -0.214 0.000 1.042 73 G CA -0.299 44.742 45.100 -0.098 0.000 0.775 73 G HN 0.208 nan 8.290 nan 0.000 0.501 74 F N 1.753 121.683 119.950 -0.034 0.000 2.411 74 F HA 0.522 5.049 4.527 0.000 0.000 0.352 74 F C 1.312 177.100 175.800 -0.020 0.000 1.123 74 F CA -0.038 57.946 58.000 -0.025 0.000 1.044 74 F CB 1.526 40.507 39.000 -0.031 0.000 1.135 74 F HN 0.224 nan 8.300 nan 0.000 0.461 75 T N -0.395 114.239 114.554 0.133 0.000 2.900 75 T HA 0.020 4.370 4.350 0.000 0.000 0.307 75 T C 1.173 175.958 174.700 0.143 0.000 1.065 75 T CA -0.515 61.649 62.100 0.106 0.000 1.105 75 T CB 1.173 70.083 68.868 0.069 0.000 0.979 75 T HN 0.812 nan 8.240 nan 0.000 0.544 76 Q N 1.154 121.018 119.800 0.106 0.000 2.173 76 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 76 Q C 2.341 178.407 176.000 0.110 0.000 0.989 76 Q CA 2.087 57.954 55.803 0.108 0.000 0.872 76 Q CB -0.493 28.299 28.738 0.089 0.000 0.909 76 Q HN 0.855 nan 8.270 nan 0.000 0.420 77 S N -0.319 115.441 115.700 0.099 0.000 2.356 77 S HA -0.189 4.281 4.470 0.000 0.000 0.223 77 S C 1.596 176.265 174.600 0.114 0.000 1.032 77 S CA 1.548 59.802 58.200 0.091 0.000 1.005 77 S CB -0.136 63.106 63.200 0.071 0.000 0.867 77 S HN 0.481 nan 8.310 nan 0.000 0.449 78 E N 0.227 120.519 120.200 0.152 0.000 2.051 78 E HA -0.138 4.212 4.350 0.000 0.000 0.192 78 E C 2.071 178.871 176.600 0.333 0.000 0.991 78 E CA 1.349 57.887 56.400 0.230 0.000 0.799 78 E CB -0.278 29.557 29.700 0.225 0.000 0.748 78 E HN 0.388 nan 8.360 nan 0.000 0.449 79 L N 0.888 122.297 121.223 0.310 0.000 2.046 79 L HA -0.135 4.205 4.340 0.000 0.000 0.208 79 L C 2.151 179.033 176.870 0.021 0.000 1.077 79 L CA 2.054 56.895 54.840 0.003 0.000 0.747 79 L CB -0.656 41.338 42.059 -0.109 0.000 0.896 79 L HN 0.064 nan 8.230 nan 0.000 0.432 80 A N -1.514 121.354 122.820 0.080 0.000 1.908 80 A HA -0.220 4.100 4.320 0.000 0.000 0.218 80 A C 2.263 179.888 177.584 0.069 0.000 1.181 80 A CA 2.412 54.497 52.037 0.080 0.000 0.627 80 A CB -1.229 17.825 19.000 0.089 0.000 0.818 80 A HN 0.535 nan 8.150 nan 0.000 0.445 81 T N 0.176 114.778 114.554 0.080 0.000 2.737 81 T HA 0.042 4.392 4.350 0.000 0.000 0.265 81 T C 2.255 176.996 174.700 0.068 0.000 1.038 81 T CA 1.477 63.620 62.100 0.072 0.000 1.144 81 T CB -0.485 68.429 68.868 0.076 0.000 0.866 81 T HN 0.600 nan 8.240 nan 0.000 0.434 82 A N 1.324 124.198 122.820 0.090 0.000 1.940 82 A HA 0.173 4.493 4.320 0.000 0.000 0.219 82 A C 2.295 179.890 177.584 0.017 0.000 1.176 82 A CA 1.715 53.796 52.037 0.074 0.000 0.631 82 A CB -0.695 18.366 19.000 0.100 0.000 0.814 82 A HN 0.515 nan 8.150 nan 0.000 0.446 83 A N -1.798 121.022 122.820 0.001 0.000 2.345 83 A HA 0.458 4.778 4.320 0.000 0.000 0.225 83 A C 1.551 179.148 177.584 0.023 0.000 1.243 83 A CA 0.942 52.980 52.037 0.001 0.000 0.875 83 A CB -0.931 18.066 19.000 -0.005 0.000 0.929 83 A HN 1.861 nan 8.150 nan 0.000 0.502 84 G N -0.412 108.405 108.800 0.028 0.000 2.249 84 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 84 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 84 G C -0.060 174.858 174.900 0.030 0.000 1.036 84 G CA 0.780 45.895 45.100 0.025 0.000 0.824 84 G HN 0.493 nan 8.290 nan 0.000 0.504 85 L N -0.522 120.732 121.223 0.052 0.000 2.319 85 L HA 0.596 4.936 4.340 0.000 0.000 0.267 85 L C -2.071 174.848 176.870 0.081 0.000 1.011 85 L CA -2.599 52.288 54.840 0.079 0.000 0.818 85 L CB 2.114 44.258 42.059 0.142 0.000 1.316 85 L HN -0.112 nan 8.230 nan 0.000 0.432 86 P HA 0.135 nan 4.420 nan 0.000 0.280 86 P C -0.197 177.179 177.300 0.126 0.000 1.244 86 P CA -0.455 62.699 63.100 0.089 0.000 0.784 86 P CB 1.057 32.797 31.700 0.067 0.000 0.913 87 Q N 3.971 123.828 119.800 0.095 0.000 2.084 87 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 87 Q C -0.855 175.198 176.000 0.089 0.000 0.978 87 Q CA 2.102 57.959 55.803 0.090 0.000 0.844 87 Q CB -1.397 27.385 28.738 0.072 0.000 0.898 87 Q HN 0.354 nan 8.270 nan 0.000 0.426 88 P HA -0.209 nan 4.420 nan 0.000 0.215 88 P C 0.606 177.976 177.300 0.117 0.000 1.157 88 P CA 1.225 64.378 63.100 0.088 0.000 0.874 88 P CB -0.272 31.479 31.700 0.085 0.000 0.790 89 Y N -0.137 120.171 120.300 0.013 0.000 2.224 89 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 89 Y C 2.134 178.037 175.900 0.004 0.000 1.146 89 Y CA 1.042 59.145 58.100 0.005 0.000 1.182 89 Y CB -1.028 37.431 38.460 -0.001 0.000 0.983 89 Y HN -0.212 nan 8.280 nan 0.000 0.524 90 L N -0.631 120.611 121.223 0.033 0.000 2.046 90 L HA -0.155 4.185 4.340 0.000 0.000 0.208 90 L C 2.725 179.573 176.870 -0.037 0.000 1.077 90 L CA 2.184 57.010 54.840 -0.022 0.000 0.747 90 L CB -1.343 40.768 42.059 0.087 0.000 0.896 90 L HN 0.295 nan 8.230 nan 0.000 0.432 91 S N -0.683 115.018 115.700 0.002 0.000 2.374 91 S HA -0.262 4.208 4.470 0.000 0.000 0.227 91 S C 2.223 176.791 174.600 -0.054 0.000 1.037 91 S CA 1.633 59.833 58.200 -0.000 0.000 1.024 91 S CB -0.237 62.973 63.200 0.017 0.000 0.861 91 S HN 0.529 nan 8.310 nan 0.000 0.456 92 R N 0.053 120.494 120.500 -0.099 0.000 2.092 92 R HA 0.072 4.412 4.340 0.000 0.000 0.231 92 R C 2.307 178.488 176.300 -0.199 0.000 1.119 92 R CA 1.668 57.686 56.100 -0.136 0.000 0.970 92 R CB -0.424 29.797 30.300 -0.133 0.000 0.864 92 R HN 0.481 nan 8.270 nan 0.000 0.440 93 I N 0.918 121.306 120.570 -0.303 0.000 2.286 93 I HA -0.258 3.912 4.170 0.000 0.000 0.248 93 I C 1.791 177.745 176.117 -0.273 0.000 1.115 93 I CA 1.462 62.576 61.300 -0.311 0.000 1.392 93 I CB -0.187 37.511 38.000 -0.504 0.000 1.065 93 I HN 0.225 nan 8.210 nan 0.000 0.418 94 E N 0.257 120.367 120.200 -0.150 0.000 2.285 94 E HA -0.083 4.267 4.350 0.000 0.000 0.194 94 E C 1.343 177.898 176.600 -0.075 0.000 0.997 94 E CA 0.702 57.107 56.400 0.008 0.000 0.845 94 E CB 0.079 29.881 29.700 0.169 0.000 0.782 94 E HN 0.571 nan 8.360 nan 0.000 0.491 95 N N -0.860 117.774 118.700 -0.109 0.000 2.529 95 N HA 0.083 4.823 4.740 0.000 0.000 0.231 95 N C 1.468 176.897 175.510 -0.134 0.000 1.072 95 N CA 0.481 53.466 53.050 -0.107 0.000 0.854 95 N CB 0.746 39.197 38.487 -0.061 0.000 1.465 95 N HN -0.074 nan 8.380 nan 0.000 0.452 96 S N 0.741 116.369 115.700 -0.120 0.000 2.566 96 S HA 0.193 4.663 4.470 0.000 0.000 0.234 96 S C 0.732 175.280 174.600 -0.087 0.000 1.075 96 S CA 0.050 58.195 58.200 -0.090 0.000 0.926 96 S CB 0.930 64.098 63.200 -0.054 0.000 0.811 96 S HN 0.091 nan 8.310 nan 0.000 0.518 97 K N 1.812 122.165 120.400 -0.080 0.000 2.414 97 K HA 0.129 4.449 4.320 0.000 0.000 0.272 97 K C 0.745 177.404 176.600 0.099 0.000 0.993 97 K CA 0.191 56.492 56.287 0.024 0.000 0.964 97 K CB 0.335 32.873 32.500 0.064 0.000 0.925 97 K HN 0.294 nan 8.250 nan 0.000 0.487 98 Q N 0.233 120.148 119.800 0.192 0.000 2.373 98 Q HA 0.001 4.341 4.340 0.000 0.000 0.210 98 Q C 0.044 176.327 176.000 0.472 0.000 0.913 98 Q CA 0.432 56.413 55.803 0.297 0.000 0.911 98 Q CB 0.683 29.544 28.738 0.206 0.000 1.040 98 Q HN 0.678 nan 8.270 nan 0.000 0.521 99 S N -0.934 114.962 115.700 0.327 0.000 2.671 99 S HA 0.650 5.120 4.470 0.000 0.000 0.277 99 S C -1.057 173.425 174.600 -0.198 0.000 1.165 99 S CA -0.964 57.304 58.200 0.112 0.000 0.822 99 S CB 1.331 64.567 63.200 0.060 0.000 1.150 99 S HN 0.089 nan 8.310 nan 0.000 0.479 100 L N 1.169 122.127 121.223 -0.442 0.000 2.365 100 L HA 0.496 4.836 4.340 0.000 0.000 0.273 100 L C -0.052 176.707 176.870 -0.185 0.000 1.000 100 L CA -0.728 53.883 54.840 -0.382 0.000 0.819 100 L CB 1.949 43.642 42.059 -0.610 0.000 1.284 100 L HN 0.709 nan 8.230 nan 0.000 0.418 101 Q N 0.912 120.659 119.800 -0.087 0.000 2.421 101 Q HA -0.061 4.279 4.340 0.000 0.000 0.255 101 Q C 0.273 176.235 176.000 -0.063 0.000 1.013 101 Q CA -0.162 55.611 55.803 -0.051 0.000 0.895 101 Q CB 1.081 29.810 28.738 -0.015 0.000 1.271 101 Q HN 0.513 nan 8.270 nan 0.000 0.460 102 D N 1.766 122.138 120.400 -0.047 0.000 2.123 102 D HA -0.212 4.428 4.640 0.000 0.000 0.196 102 D C 1.544 177.825 176.300 -0.032 0.000 0.992 102 D CA 1.558 55.533 54.000 -0.041 0.000 0.833 102 D CB 0.209 40.992 40.800 -0.028 0.000 0.954 102 D HN 0.472 nan 8.370 nan 0.000 0.455 103 K N -0.898 119.487 120.400 -0.024 0.000 2.113 103 K HA -0.141 4.179 4.320 0.000 0.000 0.208 103 K C 1.864 178.457 176.600 -0.011 0.000 1.047 103 K CA 1.718 57.995 56.287 -0.016 0.000 0.928 103 K CB -0.075 32.416 32.500 -0.015 0.000 0.716 103 K HN 0.169 nan 8.250 nan 0.000 0.446 104 T N 0.400 114.948 114.554 -0.011 0.000 2.770 104 T HA -0.093 4.257 4.350 0.000 0.000 0.263 104 T C 1.888 176.576 174.700 -0.020 0.000 1.039 104 T CA 1.266 63.367 62.100 0.002 0.000 1.142 104 T CB -0.208 68.672 68.868 0.020 0.000 0.868 104 T HN -0.021 nan 8.240 nan 0.000 0.435 105 V N 2.046 121.928 119.914 -0.053 0.000 2.317 105 V HA -0.282 3.838 4.120 0.000 0.000 0.251 105 V C 2.675 178.764 176.094 -0.008 0.000 1.065 105 V CA 1.765 64.039 62.300 -0.044 0.000 1.049 105 V CB -0.771 31.015 31.823 -0.062 0.000 0.651 105 V HN 0.543 nan 8.190 nan 0.000 0.450 106 Q N -0.377 119.417 119.800 -0.011 0.000 2.049 106 Q HA -0.178 4.162 4.340 0.000 0.000 0.198 106 Q C 2.418 178.418 176.000 0.000 0.000 0.971 106 Q CA 1.240 57.040 55.803 -0.004 0.000 0.833 106 Q CB -0.242 28.492 28.738 -0.006 0.000 0.896 106 Q HN 0.608 nan 8.270 nan 0.000 0.434 107 K N 0.703 121.104 120.400 0.002 0.000 2.044 107 K HA -0.170 4.150 4.320 0.000 0.000 0.210 107 K C 2.144 178.745 176.600 0.001 0.000 1.049 107 K CA 1.210 57.499 56.287 0.004 0.000 0.927 107 K CB -0.203 32.304 32.500 0.013 0.000 0.713 107 K HN 0.155 nan 8.250 nan 0.000 0.443 108 L N 0.171 121.404 121.223 0.016 0.000 2.072 108 L HA -0.146 4.194 4.340 0.000 0.000 0.205 108 L C 2.575 179.444 176.870 -0.002 0.000 1.079 108 L CA 0.979 55.836 54.840 0.028 0.000 0.752 108 L CB -0.497 41.634 42.059 0.120 0.000 0.906 108 L HN 0.202 nan 8.230 nan 0.000 0.436 109 A N 0.386 123.213 122.820 0.011 0.000 1.883 109 A HA -0.241 4.079 4.320 0.000 0.000 0.217 109 A C 2.053 179.629 177.584 -0.013 0.000 1.186 109 A CA 2.135 54.174 52.037 0.004 0.000 0.624 109 A CB -0.615 18.392 19.000 0.010 0.000 0.822 109 A HN 0.438 nan 8.150 nan 0.000 0.444 110 N N 0.459 119.152 118.700 -0.012 0.000 2.084 110 N HA -0.094 4.646 4.740 0.000 0.000 0.190 110 N C 1.913 177.410 175.510 -0.022 0.000 1.030 110 N CA 1.710 54.755 53.050 -0.008 0.000 0.849 110 N CB -0.750 37.735 38.487 -0.002 0.000 1.012 110 N HN 0.462 nan 8.380 nan 0.000 0.423 111 A N 0.978 123.762 122.820 -0.060 0.000 1.908 111 A HA -0.075 4.245 4.320 0.000 0.000 0.218 111 A C 2.200 179.662 177.584 -0.203 0.000 1.181 111 A CA 1.171 53.131 52.037 -0.129 0.000 0.627 111 A CB -0.729 18.145 19.000 -0.210 0.000 0.818 111 A HN 0.264 nan 8.150 nan 0.000 0.445 112 L N -1.233 119.863 121.223 -0.212 0.000 2.509 112 L HA 0.201 4.541 4.340 0.000 0.000 0.222 112 L C 1.499 178.369 176.870 0.001 0.000 1.123 112 L CA 0.383 55.131 54.840 -0.153 0.000 0.856 112 L CB -0.363 41.594 42.059 -0.169 0.000 0.985 112 L HN 0.572 nan 8.230 nan 0.000 0.456 113 G N 1.608 110.410 108.800 0.002 0.000 2.314 113 G HA2 -0.199 3.761 3.960 0.000 0.000 0.292 113 G HA3 -0.199 3.761 3.960 0.000 0.000 0.292 113 G C -0.050 174.861 174.900 0.018 0.000 1.059 113 G CA 0.465 45.579 45.100 0.023 0.000 0.982 113 G HN 0.326 nan 8.290 nan 0.000 0.505 114 V N -3.117 116.802 119.914 0.008 0.000 3.160 114 V HA 0.965 5.085 4.120 0.000 0.000 0.310 114 V C 0.611 176.712 176.094 0.012 0.000 1.181 114 V CA -0.096 62.211 62.300 0.010 0.000 1.047 114 V CB 1.625 33.453 31.823 0.007 0.000 1.068 114 V HN 1.575 nan 8.190 nan 0.000 0.441 115 S N 0.757 116.465 115.700 0.015 0.000 2.593 115 S HA 0.407 4.877 4.470 0.000 0.000 0.269 115 S C -1.653 172.959 174.600 0.020 0.000 1.334 115 S CA -0.237 57.972 58.200 0.015 0.000 1.015 115 S CB 0.639 63.847 63.200 0.014 0.000 0.912 115 S HN 0.741 nan 8.310 nan 0.000 0.541 116 P HA -0.131 nan 4.420 nan 0.000 0.216 116 P C 1.692 179.007 177.300 0.026 0.000 1.153 116 P CA 0.649 63.759 63.100 0.017 0.000 0.858 116 P CB -0.084 31.620 31.700 0.007 0.000 0.789 117 L N 0.027 121.264 121.223 0.023 0.000 2.042 117 L HA -0.185 4.155 4.340 0.000 0.000 0.210 117 L C 2.158 179.054 176.870 0.043 0.000 1.076 117 L CA 1.955 56.812 54.840 0.028 0.000 0.749 117 L CB -1.203 40.867 42.059 0.019 0.000 0.893 117 L HN -0.043 nan 8.230 nan 0.000 0.432 118 E N -0.815 119.409 120.200 0.041 0.000 2.031 118 E HA -0.211 4.139 4.350 0.000 0.000 0.193 118 E C 2.143 178.794 176.600 0.084 0.000 0.994 118 E CA 1.890 58.319 56.400 0.050 0.000 0.800 118 E CB -0.277 29.443 29.700 0.033 0.000 0.752 118 E HN 0.427 nan 8.360 nan 0.000 0.447 119 V N 1.369 121.339 119.914 0.092 0.000 2.252 119 V HA -0.330 3.790 4.120 0.000 0.000 0.249 119 V C 2.387 178.596 176.094 0.190 0.000 1.056 119 V CA 2.107 64.504 62.300 0.161 0.000 1.022 119 V CB -0.576 31.327 31.823 0.134 0.000 0.641 119 V HN 0.246 nan 8.190 nan 0.000 0.445 120 R N -0.051 120.518 120.500 0.115 0.000 2.083 120 R HA -0.146 4.194 4.340 0.000 0.000 0.237 120 R C 2.449 178.864 176.300 0.191 0.000 1.137 120 R CA 1.538 57.712 56.100 0.124 0.000 0.951 120 R CB -0.694 29.642 30.300 0.060 0.000 0.851 120 R HN 0.556 nan 8.270 nan 0.000 0.434 121 A N 1.185 124.087 122.820 0.138 0.000 1.933 121 A HA -0.127 4.193 4.320 0.000 0.000 0.218 121 A C 2.343 180.023 177.584 0.160 0.000 1.175 121 A CA 1.729 53.841 52.037 0.126 0.000 0.628 121 A CB -0.539 18.503 19.000 0.071 0.000 0.814 121 A HN 0.422 nan 8.150 nan 0.000 0.444 122 A N -1.147 121.783 122.820 0.183 0.000 1.855 122 A HA 0.002 4.322 4.320 0.000 0.000 0.215 122 A C 2.037 179.767 177.584 0.243 0.000 1.191 122 A CA 1.461 53.611 52.037 0.188 0.000 0.613 122 A CB -0.824 18.291 19.000 0.191 0.000 0.829 122 A HN 0.609 nan 8.150 nan 0.000 0.442 123 F N 1.175 121.221 119.950 0.160 0.000 2.087 123 F HA -0.225 4.302 4.527 0.000 0.000 0.299 123 F C 2.137 177.983 175.800 0.077 0.000 1.100 123 F CA 2.259 60.315 58.000 0.094 0.000 1.226 123 F CB 0.016 39.042 39.000 0.043 0.000 0.983 123 F HN 0.241 nan 8.300 nan 0.000 0.479 124 E N -0.050 120.366 120.200 0.360 0.000 2.472 124 E HA -0.170 4.180 4.350 0.000 0.000 0.200 124 E C 1.902 178.679 176.600 0.295 0.000 1.046 124 E CA 0.410 57.056 56.400 0.409 0.000 0.871 124 E CB -0.339 29.636 29.700 0.459 0.000 0.806 124 E HN 0.304 nan 8.360 nan 0.000 0.533 125 R N 1.174 121.747 120.500 0.122 0.000 2.307 125 R HA -0.008 4.332 4.340 0.000 0.000 0.199 125 R C 1.986 178.255 176.300 -0.052 0.000 1.000 125 R CA 0.360 56.506 56.100 0.076 0.000 1.023 125 R CB -0.174 30.159 30.300 0.055 0.000 0.908 125 R HN 0.147 nan 8.270 nan 0.000 0.473 126 R N -1.357 118.997 120.500 -0.244 0.000 2.323 126 R HA -0.016 4.324 4.340 0.000 0.000 0.198 126 R C -0.338 175.642 176.300 -0.534 0.000 0.988 126 R CA 0.586 56.420 56.100 -0.443 0.000 1.041 126 R CB -0.007 29.865 30.300 -0.714 0.000 0.926 126 R HN 0.126 nan 8.270 nan 0.000 0.476 127 Y N 0.226 120.481 120.300 -0.075 0.000 2.631 127 Y HA 0.361 4.911 4.550 0.000 0.000 0.328 127 Y C -0.340 175.491 175.900 -0.116 0.000 1.118 127 Y CA -1.403 56.600 58.100 -0.161 0.000 1.206 127 Y CB 1.618 39.866 38.460 -0.353 0.000 1.337 127 Y HN -0.073 nan 8.280 nan 0.000 0.515 128 E N 0.745 120.951 120.200 0.010 0.000 2.207 128 E HA 0.316 4.666 4.350 0.000 0.000 0.250 128 E C -1.769 174.806 176.600 -0.043 0.000 0.890 128 E CA -0.256 56.157 56.400 0.022 0.000 0.749 128 E CB 0.296 30.005 29.700 0.016 0.000 1.193 128 E HN 0.414 nan 8.360 nan 0.000 0.423 131 E N 0.000 120.236 120.200 0.060 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.424 56.400 0.040 0.000 0.976 131 E CB 0.000 29.717 29.700 0.028 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440