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_C 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 0.738 nan 4.420 nan 0.000 0.283 2 P C -0.773 176.537 177.300 0.016 0.000 1.278 2 P CA -0.657 62.453 63.100 0.017 0.000 0.834 2 P CB 1.916 33.627 31.700 0.020 0.000 1.150 3 V N -1.979 117.953 119.914 0.030 0.000 2.380 3 V HA 0.647 4.767 4.120 0.000 0.000 0.286 3 V C -0.197 175.943 176.094 0.077 0.000 1.015 3 V CA -0.398 61.914 62.300 0.020 0.000 0.834 3 V CB 0.593 32.419 31.823 0.005 0.000 1.009 3 V HN 0.869 nan 8.190 nan 0.000 0.428 4 T N 1.665 116.251 114.554 0.053 0.000 2.925 4 T HA 0.716 5.066 4.350 0.000 0.000 0.285 4 T C -0.614 174.150 174.700 0.105 0.000 1.021 4 T CA -0.446 61.739 62.100 0.141 0.000 1.042 4 T CB 1.470 70.386 68.868 0.079 0.000 1.037 4 T HN 0.786 nan 8.240 nan 0.000 0.481 5 H N 1.470 120.540 119.070 0.001 0.000 2.488 5 H HA 0.607 5.163 4.556 0.000 0.000 0.322 5 H C 0.111 175.439 175.328 0.001 0.000 1.078 5 H CA -1.131 54.917 56.048 0.001 0.000 1.260 5 H CB 0.680 30.442 29.762 0.000 0.000 1.425 5 H HN 0.804 nan 8.280 nan 0.000 0.471 6 I N -0.711 119.904 120.570 0.074 0.000 2.474 6 I HA 0.480 4.650 4.170 0.000 0.000 0.294 6 I C -0.246 175.893 176.117 0.037 0.000 1.005 6 I CA -1.165 60.162 61.300 0.045 0.000 1.113 6 I CB 1.988 39.999 38.000 0.019 0.000 1.289 6 I HN 0.250 nan 8.210 nan 0.000 0.436 7 K N 4.942 125.361 120.400 0.032 0.000 2.339 7 K HA 0.468 4.788 4.320 0.000 0.000 0.286 7 K C -1.364 175.244 176.600 0.014 0.000 1.050 7 K CA -0.277 56.025 56.287 0.024 0.000 0.956 7 K CB 0.706 33.219 32.500 0.020 0.000 0.990 7 K HN 0.817 nan 8.250 nan 0.000 0.475 8 c N 4.069 122.675 118.600 0.010 0.000 2.614 8 c HA 0.425 4.995 4.570 0.000 0.000 0.320 8 c C -0.671 173.420 174.090 0.002 0.000 1.200 8 c CA -1.064 55.267 56.329 0.004 0.000 1.700 8 c CB 1.001 43.511 42.510 0.000 0.000 2.275 8 c HN 0.773 nan 8.230 nan 0.000 0.492 9 L N 2.955 124.177 121.223 -0.001 0.000 2.260 9 L HA 0.498 4.838 4.340 0.000 0.000 0.289 9 L C 0.344 177.210 176.870 -0.006 0.000 1.057 9 L CA 0.220 55.057 54.840 -0.004 0.000 0.811 9 L CB 0.138 42.193 42.059 -0.007 0.000 1.184 9 L HN 0.670 nan 8.230 nan 0.000 0.429 10 R N 5.934 126.431 120.500 -0.005 0.000 2.229 10 R HA 0.541 4.881 4.340 0.000 0.000 0.332 10 R C -1.110 175.184 176.300 -0.009 0.000 0.989 10 R CA -0.345 55.751 56.100 -0.007 0.000 0.842 10 R CB 0.683 30.980 30.300 -0.005 0.000 1.119 10 R HN 0.757 nan 8.270 nan 0.000 0.456 11 I N 5.359 125.922 120.570 -0.012 0.000 2.563 11 I HA 0.221 4.391 4.170 0.000 0.000 0.276 11 I C -1.053 175.054 176.117 -0.015 0.000 1.074 11 I CA -0.427 60.865 61.300 -0.014 0.000 1.124 11 I CB 0.648 38.638 38.000 -0.018 0.000 1.225 11 I HN 0.871 nan 8.210 nan 0.000 0.482 12 N N 5.633 124.326 118.700 -0.013 0.000 2.610 12 N HA -0.164 4.576 4.740 0.000 0.000 0.271 12 N C 0.687 176.189 175.510 -0.012 0.000 1.146 12 N CA 1.306 54.349 53.050 -0.012 0.000 0.711 12 N CB -0.609 37.869 38.487 -0.014 0.000 0.883 12 N HN 1.209 nan 8.380 nan 0.000 0.548 13 G N 0.412 109.206 108.800 -0.010 0.000 2.198 13 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 13 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 13 G C -0.233 174.661 174.900 -0.010 0.000 1.025 13 G CA 0.852 45.947 45.100 -0.009 0.000 0.769 13 G HN 0.832 nan 8.290 nan 0.000 0.507 14 Q N -0.787 119.006 119.800 -0.011 0.000 2.295 14 Q HA 0.577 4.917 4.340 0.000 0.000 0.268 14 Q C -0.890 175.103 176.000 -0.012 0.000 1.010 14 Q CA -0.933 54.863 55.803 -0.013 0.000 0.856 14 Q CB 1.474 30.201 28.738 -0.019 0.000 1.349 14 Q HN 0.326 nan 8.270 nan 0.000 0.412 15 I N 2.999 123.563 120.570 -0.010 0.000 2.359 15 I HA 0.412 4.582 4.170 0.000 0.000 0.294 15 I C -0.313 175.799 176.117 -0.009 0.000 0.987 15 I CA -0.546 60.749 61.300 -0.008 0.000 1.225 15 I CB 1.631 39.627 38.000 -0.006 0.000 1.366 15 I HN 0.350 nan 8.210 nan 0.000 0.466 16 K N 4.925 125.319 120.400 -0.010 0.000 2.507 16 K HA 0.408 4.728 4.320 0.000 0.000 0.253 16 K C -0.357 176.240 176.600 -0.005 0.000 0.969 16 K CA -0.416 55.865 56.287 -0.010 0.000 0.908 16 K CB 1.364 33.855 32.500 -0.015 0.000 1.127 16 K HN 0.759 nan 8.250 nan 0.000 0.437 17 c N 2.162 120.760 118.600 -0.003 0.000 2.689 17 c HA 0.190 4.760 4.570 0.000 0.000 0.336 17 c C 0.551 174.642 174.090 0.002 0.000 1.304 17 c CA -0.348 55.981 56.329 -0.000 0.000 1.860 17 c CB 0.510 43.019 42.510 -0.001 0.000 2.405 17 c HN 0.464 nan 8.230 nan 0.000 0.557 18 V N 3.457 123.372 119.914 0.003 0.000 2.488 18 V HA 0.143 4.263 4.120 0.000 0.000 0.277 18 V C 0.072 176.168 176.094 0.004 0.000 1.046 18 V CA 0.257 62.560 62.300 0.005 0.000 0.986 18 V CB 0.542 32.370 31.823 0.008 0.000 0.989 18 V HN 0.508 nan 8.190 nan 0.000 0.475 19 K N 6.252 126.655 120.400 0.005 0.000 2.423 19 K HA 0.510 4.830 4.320 0.000 0.000 0.234 19 K C -2.574 174.031 176.600 0.008 0.000 1.051 19 K CA -1.405 54.885 56.287 0.005 0.000 1.021 19 K CB 0.610 33.113 32.500 0.004 0.000 1.474 19 K HN 0.412 nan 8.250 nan 0.000 0.474 20 P HA 0.091 nan 4.420 nan 0.000 0.271 20 P C -0.296 177.012 177.300 0.012 0.000 1.216 20 P CA -0.453 62.656 63.100 0.013 0.000 0.776 20 P CB 0.418 32.129 31.700 0.018 0.000 0.881 21 I N -0.724 119.854 120.570 0.013 0.000 2.441 21 I HA 0.308 4.478 4.170 0.000 0.000 0.287 21 I C 0.639 176.766 176.117 0.016 0.000 1.049 21 I CA -0.131 61.177 61.300 0.013 0.000 1.381 21 I CB 0.696 38.704 38.000 0.012 0.000 1.409 21 I HN 0.205 nan 8.210 nan 0.000 0.523 22 S N 6.328 122.037 115.700 0.015 0.000 2.217 22 S HA 0.539 5.009 4.470 0.000 0.000 0.168 22 S C -2.136 172.475 174.600 0.018 0.000 1.526 22 S CA -0.875 57.335 58.200 0.017 0.000 1.150 22 S CB -0.362 62.847 63.200 0.015 0.000 1.158 22 S HN 0.690 nan 8.310 nan 0.000 0.473 23 P HA 0.462 nan 4.420 nan 0.000 0.198 23 P C 0.319 177.634 177.300 0.025 0.000 1.881 23 P CA -0.595 62.518 63.100 0.021 0.000 1.084 23 P CB 0.491 32.203 31.700 0.020 0.000 1.818 24 N N 0.318 119.034 118.700 0.026 0.000 2.112 24 N HA -0.188 4.552 4.740 0.000 0.000 0.200 24 N C 1.005 176.535 175.510 0.033 0.000 1.011 24 N CA 1.694 54.762 53.050 0.030 0.000 0.891 24 N CB -1.402 37.102 38.487 0.029 0.000 1.060 24 N HN 0.377 nan 8.380 nan 0.000 0.478 25 T N 1.750 116.323 114.554 0.032 0.000 2.933 25 T HA 0.171 4.521 4.350 0.000 0.000 0.263 25 T C -0.019 174.704 174.700 0.039 0.000 0.925 25 T CA -0.239 61.883 62.100 0.037 0.000 1.156 25 T CB -0.750 68.139 68.868 0.036 0.000 0.916 25 T HN 0.365 nan 8.240 nan 0.000 0.601 26 T N 3.504 118.084 114.554 0.043 0.000 2.918 26 T HA 0.535 4.885 4.350 0.000 0.000 0.286 26 T C -1.880 172.854 174.700 0.057 0.000 1.026 26 T CA -2.068 60.058 62.100 0.043 0.000 1.031 26 T CB 1.736 70.626 68.868 0.037 0.000 1.046 26 T HN 0.101 nan 8.240 nan 0.000 0.479 27 P HA -0.088 nan 4.420 nan 0.000 0.215 27 P C 1.710 179.067 177.300 0.096 0.000 1.157 27 P CA 1.717 64.860 63.100 0.072 0.000 0.874 27 P CB -0.239 31.491 31.700 0.049 0.000 0.790 28 A N -0.127 122.732 122.820 0.065 0.000 1.883 28 A HA -0.152 4.168 4.320 0.000 0.000 0.217 28 A C 2.346 179.993 177.584 0.105 0.000 1.186 28 A CA 2.340 54.417 52.037 0.067 0.000 0.624 28 A CB -1.637 17.381 19.000 0.030 0.000 0.822 28 A HN 0.203 nan 8.150 nan 0.000 0.444 29 A N -0.432 122.438 122.820 0.082 0.000 1.858 29 A HA -0.182 4.138 4.320 0.000 0.000 0.216 29 A C 1.952 179.592 177.584 0.093 0.000 1.190 29 A CA 2.104 54.187 52.037 0.078 0.000 0.617 29 A CB -0.668 18.367 19.000 0.058 0.000 0.827 29 A HN 0.574 nan 8.150 nan 0.000 0.443 30 E N -0.939 119.324 120.200 0.105 0.000 2.114 30 E HA -0.294 4.056 4.350 0.000 0.000 0.199 30 E C 1.763 178.477 176.600 0.189 0.000 1.008 30 E CA 2.015 58.495 56.400 0.134 0.000 0.810 30 E CB -0.318 29.468 29.700 0.144 0.000 0.739 30 E HN 0.828 nan 8.360 nan 0.000 0.456 31 H N -0.558 118.571 119.070 0.098 0.000 2.276 31 H HA -0.030 4.526 4.556 0.000 0.000 0.301 31 H C 1.991 177.372 175.328 0.087 0.000 1.073 31 H CA 2.247 58.351 56.048 0.094 0.000 1.311 31 H CB -0.179 29.613 29.762 0.051 0.000 1.379 31 H HN 0.170 nan 8.280 nan 0.000 0.494 32 I N 0.424 121.118 120.570 0.207 0.000 2.194 32 I HA -0.284 3.886 4.170 0.000 0.000 0.246 32 I C 2.531 178.666 176.117 0.031 0.000 1.093 32 I CA 1.801 63.172 61.300 0.117 0.000 1.355 32 I CB -0.370 37.693 38.000 0.105 0.000 1.046 32 I HN 0.489 nan 8.210 nan 0.000 0.413 33 E N 0.479 120.689 120.200 0.017 0.000 2.049 33 E HA -0.303 4.047 4.350 0.000 0.000 0.198 33 E C 2.130 178.667 176.600 -0.105 0.000 1.007 33 E CA 1.848 58.216 56.400 -0.053 0.000 0.809 33 E CB -0.087 29.567 29.700 -0.076 0.000 0.749 33 E HN 0.555 nan 8.360 nan 0.000 0.450 34 H N -1.108 117.914 119.070 -0.080 0.000 2.389 34 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 34 H C 2.060 177.313 175.328 -0.125 0.000 1.081 34 H CA 1.359 57.341 56.048 -0.110 0.000 1.345 34 H CB 0.175 29.850 29.762 -0.145 0.000 1.393 34 H HN 0.032 nan 8.280 nan 0.000 0.520 35 V N 0.615 120.502 119.914 -0.045 0.000 2.343 35 V HA -0.246 3.874 4.120 0.000 0.000 0.247 35 V C 2.041 178.121 176.094 -0.024 0.000 1.051 35 V CA 1.814 64.084 62.300 -0.049 0.000 1.036 35 V CB -0.261 31.541 31.823 -0.035 0.000 0.654 35 V HN 0.414 nan 8.190 nan 0.000 0.451 36 R N -0.515 119.968 120.500 -0.028 0.000 2.307 36 R HA -0.045 4.295 4.340 0.000 0.000 0.199 36 R C 2.136 178.408 176.300 -0.047 0.000 1.000 36 R CA 0.391 56.469 56.100 -0.037 0.000 1.023 36 R CB -0.134 30.141 30.300 -0.042 0.000 0.908 36 R HN 0.423 nan 8.270 nan 0.000 0.473 37 K N 0.732 121.104 120.400 -0.047 0.000 2.217 37 K HA -0.065 4.255 4.320 0.000 0.000 0.202 37 K C 0.634 177.218 176.600 -0.027 0.000 1.051 37 K CA 0.414 56.673 56.287 -0.046 0.000 0.952 37 K CB 0.037 32.507 32.500 -0.049 0.000 0.736 37 K HN -0.036 nan 8.250 nan 0.000 0.453 38 N N 0.776 119.465 118.700 -0.019 0.000 2.430 38 N HA 0.022 4.762 4.740 0.000 0.000 0.265 38 N C -1.997 173.499 175.510 -0.024 0.000 1.100 38 N CA -1.992 51.048 53.050 -0.017 0.000 0.961 38 N CB 1.303 39.783 38.487 -0.011 0.000 1.075 38 N HN -0.100 nan 8.380 nan 0.000 0.478 39 P HA -0.087 nan 4.420 nan 0.000 0.221 39 P C 0.712 177.996 177.300 -0.027 0.000 1.150 39 P CA 1.057 64.139 63.100 -0.031 0.000 0.800 39 P CB 0.497 32.180 31.700 -0.028 0.000 0.787 40 R N 0.015 120.503 120.500 -0.020 0.000 2.090 40 R HA 0.048 4.388 4.340 0.000 0.000 0.228 40 R C 2.592 178.883 176.300 -0.015 0.000 1.110 40 R CA 0.760 56.850 56.100 -0.016 0.000 0.973 40 R CB -0.480 29.812 30.300 -0.012 0.000 0.869 40 R HN 0.237 nan 8.270 nan 0.000 0.440 41 R N 1.067 121.558 120.500 -0.014 0.000 2.066 41 R HA -0.082 4.258 4.340 0.000 0.000 0.232 41 R C 2.371 178.661 176.300 -0.017 0.000 1.131 41 R CA 1.165 57.258 56.100 -0.011 0.000 0.955 41 R CB -0.209 30.086 30.300 -0.009 0.000 0.851 41 R HN 0.132 nan 8.270 nan 0.000 0.432 42 K N 0.597 120.982 120.400 -0.026 0.000 2.044 42 K HA -0.182 4.138 4.320 0.000 0.000 0.210 42 K C 2.034 178.611 176.600 -0.039 0.000 1.049 42 K CA 1.620 57.883 56.287 -0.038 0.000 0.927 42 K CB -0.125 32.342 32.500 -0.055 0.000 0.713 42 K HN 0.155 nan 8.250 nan 0.000 0.443 43 A N 1.366 124.165 122.820 -0.035 0.000 1.865 43 A HA -0.019 4.301 4.320 0.000 0.000 0.217 43 A C 1.449 179.019 177.584 -0.023 0.000 1.191 43 A CA 1.473 53.491 52.037 -0.032 0.000 0.623 43 A CB -0.991 17.992 19.000 -0.027 0.000 0.826 43 A HN 0.534 nan 8.150 nan 0.000 0.444 47 R N 1.427 121.916 120.500 -0.017 0.000 2.096 47 R HA 0.048 4.388 4.340 0.000 0.000 0.235 47 R C 2.119 178.414 176.300 -0.009 0.000 1.127 47 R CA 1.579 57.671 56.100 -0.012 0.000 0.968 47 R CB -0.131 30.163 30.300 -0.011 0.000 0.861 47 R HN 0.160 nan 8.270 nan 0.000 0.440 48 A N 1.258 124.073 122.820 -0.007 0.000 1.877 48 A HA -0.107 4.213 4.320 0.000 0.000 0.216 48 A C 2.393 179.975 177.584 -0.004 0.000 1.186 48 A CA 1.635 53.669 52.037 -0.004 0.000 0.620 48 A CB -0.641 18.358 19.000 -0.001 0.000 0.822 48 A HN 0.387 nan 8.150 nan 0.000 0.443 49 A N -0.061 122.756 122.820 -0.005 0.000 1.908 49 A HA 0.084 4.404 4.320 0.000 0.000 0.218 49 A C 2.516 180.097 177.584 -0.005 0.000 1.181 49 A CA 2.366 54.401 52.037 -0.003 0.000 0.627 49 A CB -1.069 17.929 19.000 -0.003 0.000 0.818 49 A HN 1.094 nan 8.150 nan 0.000 0.445 50 A N -0.593 122.223 122.820 -0.007 0.000 1.877 50 A HA -0.159 4.161 4.320 0.000 0.000 0.216 50 A C 2.235 179.816 177.584 -0.005 0.000 1.186 50 A CA 1.772 53.805 52.037 -0.007 0.000 0.620 50 A CB -0.465 18.530 19.000 -0.008 0.000 0.822 50 A HN 0.510 nan 8.150 nan 0.000 0.443 51 R N -0.546 119.952 120.500 -0.005 0.000 2.091 51 R HA -0.075 4.265 4.340 0.000 0.000 0.238 51 R C 1.948 178.246 176.300 -0.003 0.000 1.136 51 R CA 1.815 57.913 56.100 -0.004 0.000 0.959 51 R CB -0.445 29.854 30.300 -0.003 0.000 0.856 51 R HN 0.628 nan 8.270 nan 0.000 0.437 52 I N -0.090 120.478 120.570 -0.003 0.000 2.315 52 I HA -0.220 3.950 4.170 0.000 0.000 0.248 52 I C 2.401 178.515 176.117 -0.004 0.000 1.117 52 I CA 1.104 62.403 61.300 -0.003 0.000 1.404 52 I CB -0.333 37.666 38.000 -0.002 0.000 1.071 52 I HN 0.221 nan 8.210 nan 0.000 0.419 53 A N 0.432 123.248 122.820 -0.006 0.000 1.978 53 A HA -0.239 4.081 4.320 0.000 0.000 0.220 53 A C 1.958 179.538 177.584 -0.007 0.000 1.170 53 A CA 1.938 53.970 52.037 -0.009 0.000 0.636 53 A CB -0.530 18.463 19.000 -0.012 0.000 0.810 53 A HN 0.342 nan 8.150 nan 0.000 0.448 54 D N -0.058 120.339 120.400 -0.005 0.000 2.097 54 D HA -0.124 4.516 4.640 0.000 0.000 0.195 54 D C 1.904 178.202 176.300 -0.002 0.000 0.989 54 D CA 1.363 55.361 54.000 -0.003 0.000 0.827 54 D CB -0.256 40.543 40.800 -0.002 0.000 0.966 54 D HN 0.485 nan 8.370 nan 0.000 0.456 55 K N 0.251 120.649 120.400 -0.003 0.000 2.147 55 K HA -0.067 4.253 4.320 0.000 0.000 0.205 55 K C 2.312 178.910 176.600 -0.004 0.000 1.049 55 K CA 0.520 56.805 56.287 -0.003 0.000 0.936 55 K CB 0.039 32.537 32.500 -0.003 0.000 0.722 55 K HN 0.209 nan 8.250 nan 0.000 0.446 56 I N 0.916 121.483 120.570 -0.005 0.000 2.202 56 I HA -0.252 3.918 4.170 0.000 0.000 0.242 56 I C 2.542 178.656 176.117 -0.005 0.000 1.091 56 I CA 1.015 62.311 61.300 -0.006 0.000 1.368 56 I CB -0.356 37.639 38.000 -0.008 0.000 1.058 56 I HN 0.122 nan 8.210 nan 0.000 0.410 57 A N 0.626 123.444 122.820 -0.003 0.000 1.902 57 A HA -0.204 4.116 4.320 0.000 0.000 0.217 57 A C 2.349 179.935 177.584 0.003 0.000 1.181 57 A CA 1.461 53.498 52.037 0.001 0.000 0.623 57 A CB -0.867 18.134 19.000 0.001 0.000 0.818 57 A HN 0.418 nan 8.150 nan 0.000 0.443 58 L N -0.999 120.225 121.223 0.002 0.000 2.056 58 L HA -0.161 4.179 4.340 0.000 0.000 0.207 58 L C 2.534 179.406 176.870 0.003 0.000 1.078 58 L CA 2.122 56.964 54.840 0.003 0.000 0.749 58 L CB -0.194 41.866 42.059 0.002 0.000 0.901 58 L HN 0.383 nan 8.230 nan 0.000 0.433 59 K N -0.029 120.371 120.400 -0.000 0.000 2.147 59 K HA -0.104 4.216 4.320 0.000 0.000 0.205 59 K C 1.544 178.143 176.600 -0.002 0.000 1.049 59 K CA 1.526 57.812 56.287 -0.002 0.000 0.936 59 K CB -0.074 32.423 32.500 -0.005 0.000 0.722 59 K HN 0.369 nan 8.250 nan 0.000 0.446 60 A N -1.635 121.184 122.820 -0.002 0.000 2.348 60 A HA 0.423 4.743 4.320 0.000 0.000 0.224 60 A C 1.394 178.983 177.584 0.008 0.000 1.227 60 A CA 0.616 52.651 52.037 -0.004 0.000 0.885 60 A CB 0.080 19.073 19.000 -0.012 0.000 0.933 60 A HN 0.456 nan 8.150 nan 0.000 0.506 61 G N -2.356 106.453 108.800 0.015 0.000 2.339 61 G HA2 0.292 4.253 3.960 0.000 0.000 0.209 61 G HA3 0.292 4.253 3.960 0.000 0.000 0.209 61 G C 0.886 175.802 174.900 0.027 0.000 1.015 61 G CA 0.311 45.427 45.100 0.026 0.000 0.635 61 G HN 2.043 nan 8.290 nan 0.000 0.499 62 G N -0.651 108.163 108.800 0.024 0.000 2.325 62 G HA2 0.547 4.507 3.960 0.000 0.000 0.295 62 G HA3 0.547 4.507 3.960 0.000 0.000 0.295 62 G C -1.386 173.527 174.900 0.021 0.000 1.274 62 G CA 0.333 45.447 45.100 0.023 0.000 0.857 62 G HN 0.729 nan 8.290 nan 0.000 0.499 63 E N 0.913 121.127 120.200 0.023 0.000 2.415 63 E HA 0.433 4.783 4.350 0.000 0.000 0.260 63 E C 1.059 177.679 176.600 0.034 0.000 1.016 63 E CA 0.655 57.067 56.400 0.020 0.000 0.924 63 E CB 0.408 30.119 29.700 0.019 0.000 0.961 63 E HN 0.713 nan 8.360 nan 0.000 0.459 64 T N 1.188 115.756 114.554 0.023 0.000 2.897 64 T HA 0.226 4.576 4.350 0.000 0.000 0.278 64 T C 0.912 175.655 174.700 0.071 0.000 0.981 64 T CA -0.664 61.461 62.100 0.040 0.000 0.973 64 T CB 0.502 69.376 68.868 0.010 0.000 1.092 64 T HN 0.451 nan 8.240 nan 0.000 0.543 65 F N 0.686 120.626 119.950 -0.016 0.000 2.134 65 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 65 F C 2.131 177.935 175.800 0.008 0.000 1.097 65 F CA 1.400 59.413 58.000 0.021 0.000 1.264 65 F CB -0.649 38.381 39.000 0.051 0.000 1.001 65 F HN 0.358 nan 8.300 nan 0.000 0.479 66 V N -0.570 119.367 119.914 0.038 0.000 2.261 66 V HA -0.300 3.820 4.120 0.000 0.000 0.246 66 V C 2.632 178.667 176.094 -0.098 0.000 1.047 66 V CA 1.911 64.189 62.300 -0.037 0.000 1.015 66 V CB -1.266 30.578 31.823 0.035 0.000 0.642 66 V HN 0.518 nan 8.190 nan 0.000 0.446 67 S N 0.175 115.840 115.700 -0.057 0.000 2.380 67 S HA -0.297 4.173 4.470 0.000 0.000 0.229 67 S C 2.026 176.580 174.600 -0.076 0.000 1.050 67 S CA 2.513 60.684 58.200 -0.048 0.000 1.100 67 S CB -0.539 62.647 63.200 -0.024 0.000 0.984 67 S HN 0.434 nan 8.310 nan 0.000 0.434 68 L N 2.392 123.546 121.223 -0.116 0.000 2.013 68 L HA 0.022 4.362 4.340 0.000 0.000 0.212 68 L C 1.681 178.455 176.870 -0.161 0.000 1.073 68 L CA 1.795 56.556 54.840 -0.132 0.000 0.753 68 L CB -0.980 40.983 42.059 -0.160 0.000 0.890 68 L HN 0.366 nan 8.230 nan 0.000 0.432 72 K N 0.807 121.243 120.400 0.061 0.000 2.444 72 K HA 0.144 4.464 4.320 0.000 0.000 0.193 72 K C 0.800 177.435 176.600 0.059 0.000 1.024 72 K CA 1.062 57.420 56.287 0.119 0.000 1.077 72 K CB 0.780 33.432 32.500 0.254 0.000 0.833 72 K HN 0.436 nan 8.250 nan 0.000 0.517 73 G N 1.663 110.470 108.800 0.013 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 -0.401 174.367 174.900 -0.220 0.000 1.042 73 G CA -0.311 44.726 45.100 -0.105 0.000 0.775 73 G HN 0.211 nan 8.290 nan 0.000 0.501 74 F N 1.761 121.691 119.950 -0.034 0.000 2.411 74 F HA 0.526 5.053 4.527 -0.000 0.000 0.352 74 F C 1.306 177.094 175.800 -0.020 0.000 1.123 74 F CA -0.021 57.964 58.000 -0.026 0.000 1.044 74 F CB 1.561 40.542 39.000 -0.032 0.000 1.135 74 F HN 0.220 nan 8.300 nan 0.000 0.461 75 T N -0.380 114.258 114.554 0.140 0.000 2.900 75 T HA 0.027 4.378 4.350 0.000 0.000 0.307 75 T C 1.156 175.943 174.700 0.144 0.000 1.065 75 T CA -0.536 61.630 62.100 0.109 0.000 1.105 75 T CB 1.214 70.125 68.868 0.072 0.000 0.979 75 T HN 0.811 nan 8.240 nan 0.000 0.544 76 Q N 1.106 120.970 119.800 0.107 0.000 2.173 76 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 76 Q C 2.328 178.393 176.000 0.109 0.000 0.989 76 Q CA 2.072 57.939 55.803 0.107 0.000 0.872 76 Q CB -0.487 28.305 28.738 0.090 0.000 0.909 76 Q HN 0.852 nan 8.270 nan 0.000 0.420 77 S N -0.324 115.435 115.700 0.098 0.000 2.356 77 S HA -0.185 4.285 4.470 0.000 0.000 0.223 77 S C 1.594 176.262 174.600 0.113 0.000 1.032 77 S CA 1.539 59.794 58.200 0.090 0.000 1.005 77 S CB -0.123 63.120 63.200 0.071 0.000 0.867 77 S HN 0.481 nan 8.310 nan 0.000 0.449 78 E N 0.213 120.505 120.200 0.154 0.000 2.047 78 E HA -0.122 4.228 4.350 0.000 0.000 0.191 78 E C 2.067 178.862 176.600 0.325 0.000 0.987 78 E CA 1.285 57.823 56.400 0.231 0.000 0.799 78 E CB -0.271 29.570 29.700 0.235 0.000 0.752 78 E HN 0.383 nan 8.360 nan 0.000 0.449 79 L N 0.937 122.339 121.223 0.298 0.000 2.042 79 L HA -0.145 4.195 4.340 0.000 0.000 0.210 79 L C 2.153 179.029 176.870 0.011 0.000 1.076 79 L CA 2.080 56.909 54.840 -0.018 0.000 0.749 79 L CB -0.666 41.322 42.059 -0.118 0.000 0.893 79 L HN 0.064 nan 8.230 nan 0.000 0.432 80 A N -1.565 121.299 122.820 0.074 0.000 1.908 80 A HA -0.215 4.105 4.320 0.000 0.000 0.218 80 A C 2.260 179.883 177.584 0.066 0.000 1.181 80 A CA 2.385 54.467 52.037 0.076 0.000 0.627 80 A CB -1.218 17.834 19.000 0.087 0.000 0.818 80 A HN 0.536 nan 8.150 nan 0.000 0.445 81 T N 0.206 114.806 114.554 0.077 0.000 2.737 81 T HA 0.036 4.386 4.350 0.000 0.000 0.265 81 T C 2.252 176.991 174.700 0.066 0.000 1.038 81 T CA 1.486 63.628 62.100 0.069 0.000 1.144 81 T CB -0.487 68.426 68.868 0.075 0.000 0.866 81 T HN 0.597 nan 8.240 nan 0.000 0.434 82 A N 1.298 124.169 122.820 0.085 0.000 1.978 82 A HA 0.182 4.502 4.320 0.000 0.000 0.220 82 A C 2.283 179.876 177.584 0.014 0.000 1.170 82 A CA 1.696 53.774 52.037 0.069 0.000 0.636 82 A CB -0.677 18.381 19.000 0.097 0.000 0.810 82 A HN 0.515 nan 8.150 nan 0.000 0.448 83 A N -1.791 121.028 122.820 -0.002 0.000 2.387 83 A HA 0.460 4.780 4.320 0.000 0.000 0.234 83 A C 1.546 179.142 177.584 0.021 0.000 1.253 83 A CA 0.930 52.966 52.037 -0.002 0.000 0.894 83 A CB -0.926 18.069 19.000 -0.008 0.000 0.963 83 A HN 1.848 nan 8.150 nan 0.000 0.508 84 G N -0.385 108.431 108.800 0.027 0.000 2.249 84 G HA2 -0.227 3.733 3.960 0.000 0.000 0.273 84 G HA3 -0.227 3.733 3.960 0.000 0.000 0.273 84 G C -0.051 174.867 174.900 0.030 0.000 1.036 84 G CA 0.795 45.910 45.100 0.025 0.000 0.824 84 G HN 0.494 nan 8.290 nan 0.000 0.504 85 L N -0.557 120.697 121.223 0.052 0.000 2.319 85 L HA 0.592 4.932 4.340 0.000 0.000 0.267 85 L C -2.078 174.841 176.870 0.081 0.000 1.011 85 L CA -2.590 52.298 54.840 0.080 0.000 0.818 85 L CB 2.105 44.248 42.059 0.141 0.000 1.316 85 L HN -0.116 nan 8.230 nan 0.000 0.432 86 P HA 0.137 nan 4.420 nan 0.000 0.280 86 P C -0.199 177.177 177.300 0.126 0.000 1.244 86 P CA -0.451 62.703 63.100 0.090 0.000 0.784 86 P CB 1.062 32.803 31.700 0.069 0.000 0.913 87 Q N 4.003 123.860 119.800 0.094 0.000 2.084 87 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 87 Q C -0.854 175.199 176.000 0.087 0.000 0.978 87 Q CA 2.080 57.936 55.803 0.088 0.000 0.844 87 Q CB -1.385 27.396 28.738 0.071 0.000 0.898 87 Q HN 0.355 nan 8.270 nan 0.000 0.426 88 P HA -0.209 nan 4.420 nan 0.000 0.215 88 P C 0.603 177.972 177.300 0.116 0.000 1.157 88 P CA 1.219 64.371 63.100 0.087 0.000 0.874 88 P CB -0.269 31.482 31.700 0.085 0.000 0.790 89 Y N -0.116 120.192 120.300 0.012 0.000 2.181 89 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 89 Y C 2.143 178.045 175.900 0.003 0.000 1.146 89 Y CA 1.063 59.165 58.100 0.004 0.000 1.164 89 Y CB -1.052 37.406 38.460 -0.002 0.000 0.982 89 Y HN -0.214 nan 8.280 nan 0.000 0.515 90 L N -0.625 120.613 121.223 0.025 0.000 2.046 90 L HA -0.167 4.173 4.340 0.000 0.000 0.208 90 L C 2.725 179.569 176.870 -0.042 0.000 1.077 90 L CA 2.207 57.030 54.840 -0.028 0.000 0.747 90 L CB -1.342 40.767 42.059 0.083 0.000 0.896 90 L HN 0.299 nan 8.230 nan 0.000 0.432 91 S N -0.730 114.969 115.700 -0.002 0.000 2.370 91 S HA -0.252 4.218 4.470 0.000 0.000 0.226 91 S C 2.215 176.781 174.600 -0.056 0.000 1.033 91 S CA 1.578 59.776 58.200 -0.003 0.000 1.011 91 S CB -0.228 62.981 63.200 0.015 0.000 0.852 91 S HN 0.527 nan 8.310 nan 0.000 0.457 92 R N 0.090 120.529 120.500 -0.102 0.000 2.096 92 R HA 0.069 4.409 4.340 0.000 0.000 0.235 92 R C 2.299 178.478 176.300 -0.201 0.000 1.127 92 R CA 1.667 57.685 56.100 -0.138 0.000 0.968 92 R CB -0.425 29.795 30.300 -0.132 0.000 0.861 92 R HN 0.480 nan 8.270 nan 0.000 0.440 93 I N 0.940 121.325 120.570 -0.308 0.000 2.286 93 I HA -0.260 3.910 4.170 0.000 0.000 0.248 93 I C 1.818 177.769 176.117 -0.275 0.000 1.115 93 I CA 1.464 62.577 61.300 -0.311 0.000 1.392 93 I CB -0.212 37.484 38.000 -0.508 0.000 1.065 93 I HN 0.226 nan 8.210 nan 0.000 0.418 94 E N 0.306 120.411 120.200 -0.158 0.000 2.274 94 E HA -0.098 4.252 4.350 0.000 0.000 0.194 94 E C 1.345 177.898 176.600 -0.078 0.000 0.996 94 E CA 0.750 57.152 56.400 0.004 0.000 0.840 94 E CB 0.062 29.861 29.700 0.165 0.000 0.772 94 E HN 0.577 nan 8.360 nan 0.000 0.491 95 N N -0.912 117.720 118.700 -0.113 0.000 2.559 95 N HA 0.084 4.824 4.740 0.000 0.000 0.247 95 N C 1.481 176.909 175.510 -0.136 0.000 1.063 95 N CA 0.466 53.450 53.050 -0.110 0.000 0.876 95 N CB 0.730 39.180 38.487 -0.062 0.000 1.608 95 N HN -0.075 nan 8.380 nan 0.000 0.467 96 S N 0.773 116.400 115.700 -0.121 0.000 2.566 96 S HA 0.192 4.662 4.470 0.000 0.000 0.234 96 S C 0.728 175.275 174.600 -0.088 0.000 1.075 96 S CA 0.070 58.215 58.200 -0.091 0.000 0.926 96 S CB 0.902 64.069 63.200 -0.055 0.000 0.811 96 S HN 0.094 nan 8.310 nan 0.000 0.518 97 K N 1.854 122.206 120.400 -0.080 0.000 2.436 97 K HA 0.123 4.443 4.320 0.000 0.000 0.275 97 K C 0.766 177.425 176.600 0.099 0.000 0.999 97 K CA 0.181 56.484 56.287 0.026 0.000 0.980 97 K CB 0.340 32.882 32.500 0.070 0.000 0.919 97 K HN 0.299 nan 8.250 nan 0.000 0.484 98 Q N 0.284 120.198 119.800 0.191 0.000 2.297 98 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 98 Q C 0.084 176.370 176.000 0.477 0.000 0.931 98 Q CA 0.484 56.465 55.803 0.298 0.000 0.885 98 Q CB 0.636 29.499 28.738 0.208 0.000 0.991 98 Q HN 0.680 nan 8.270 nan 0.000 0.498 99 S N -0.951 114.946 115.700 0.328 0.000 2.638 99 S HA 0.646 5.116 4.470 0.000 0.000 0.274 99 S C -1.060 173.427 174.600 -0.189 0.000 1.157 99 S CA -0.969 57.301 58.200 0.117 0.000 0.826 99 S CB 1.334 64.572 63.200 0.065 0.000 1.139 99 S HN 0.092 nan 8.310 nan 0.000 0.474 100 L N 1.206 122.171 121.223 -0.431 0.000 2.365 100 L HA 0.494 4.834 4.340 0.000 0.000 0.273 100 L C -0.036 176.723 176.870 -0.185 0.000 1.000 100 L CA -0.716 53.895 54.840 -0.382 0.000 0.819 100 L CB 1.957 43.645 42.059 -0.619 0.000 1.284 100 L HN 0.715 nan 8.230 nan 0.000 0.418 101 Q N 0.916 120.664 119.800 -0.087 0.000 2.421 101 Q HA -0.059 4.281 4.340 0.000 0.000 0.255 101 Q C 0.260 176.222 176.000 -0.063 0.000 1.013 101 Q CA -0.169 55.604 55.803 -0.051 0.000 0.895 101 Q CB 1.108 29.837 28.738 -0.015 0.000 1.271 101 Q HN 0.512 nan 8.270 nan 0.000 0.460 102 D N 1.703 122.075 120.400 -0.047 0.000 2.123 102 D HA -0.207 4.433 4.640 0.000 0.000 0.196 102 D C 1.547 177.827 176.300 -0.033 0.000 0.992 102 D CA 1.546 55.521 54.000 -0.042 0.000 0.833 102 D CB 0.208 40.991 40.800 -0.028 0.000 0.954 102 D HN 0.470 nan 8.370 nan 0.000 0.455 103 K N -0.892 119.494 120.400 -0.024 0.000 2.113 103 K HA -0.145 4.175 4.320 0.000 0.000 0.208 103 K C 1.853 178.446 176.600 -0.012 0.000 1.047 103 K CA 1.722 57.999 56.287 -0.016 0.000 0.928 103 K CB -0.077 32.414 32.500 -0.015 0.000 0.716 103 K HN 0.170 nan 8.250 nan 0.000 0.446 104 T N 0.363 114.910 114.554 -0.012 0.000 2.770 104 T HA -0.089 4.261 4.350 0.000 0.000 0.263 104 T C 1.883 176.571 174.700 -0.021 0.000 1.039 104 T CA 1.249 63.350 62.100 0.001 0.000 1.142 104 T CB -0.185 68.695 68.868 0.020 0.000 0.868 104 T HN -0.020 nan 8.240 nan 0.000 0.435 105 V N 2.050 121.932 119.914 -0.053 0.000 2.324 105 V HA -0.277 3.843 4.120 0.000 0.000 0.250 105 V C 2.681 178.770 176.094 -0.009 0.000 1.060 105 V CA 1.747 64.020 62.300 -0.045 0.000 1.042 105 V CB -0.774 31.012 31.823 -0.063 0.000 0.650 105 V HN 0.538 nan 8.190 nan 0.000 0.450 106 Q N -0.311 119.483 119.800 -0.011 0.000 2.046 106 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 106 Q C 2.421 178.421 176.000 0.000 0.000 0.975 106 Q CA 1.301 57.102 55.803 -0.004 0.000 0.836 106 Q CB -0.257 28.477 28.738 -0.006 0.000 0.896 106 Q HN 0.606 nan 8.270 nan 0.000 0.428 107 K N 0.683 121.083 120.400 0.002 0.000 2.044 107 K HA -0.171 4.149 4.320 0.000 0.000 0.210 107 K C 2.154 178.754 176.600 0.000 0.000 1.049 107 K CA 1.213 57.502 56.287 0.004 0.000 0.927 107 K CB -0.208 32.299 32.500 0.012 0.000 0.713 107 K HN 0.155 nan 8.250 nan 0.000 0.443 108 L N 0.155 121.387 121.223 0.015 0.000 2.056 108 L HA -0.149 4.191 4.340 0.000 0.000 0.207 108 L C 2.575 179.443 176.870 -0.002 0.000 1.078 108 L CA 0.999 55.855 54.840 0.026 0.000 0.749 108 L CB -0.499 41.631 42.059 0.118 0.000 0.901 108 L HN 0.202 nan 8.230 nan 0.000 0.433 109 A N 0.373 123.200 122.820 0.012 0.000 1.883 109 A HA -0.243 4.077 4.320 0.000 0.000 0.217 109 A C 2.054 179.631 177.584 -0.011 0.000 1.186 109 A CA 2.140 54.179 52.037 0.005 0.000 0.624 109 A CB -0.625 18.382 19.000 0.011 0.000 0.822 109 A HN 0.438 nan 8.150 nan 0.000 0.444 110 N N 0.470 119.164 118.700 -0.010 0.000 2.084 110 N HA -0.103 4.637 4.740 0.000 0.000 0.190 110 N C 1.921 177.419 175.510 -0.019 0.000 1.030 110 N CA 1.730 54.776 53.050 -0.007 0.000 0.849 110 N CB -0.764 37.723 38.487 -0.001 0.000 1.012 110 N HN 0.463 nan 8.380 nan 0.000 0.423 111 A N 1.017 123.803 122.820 -0.057 0.000 1.892 111 A HA -0.088 4.232 4.320 0.000 0.000 0.218 111 A C 2.208 179.681 177.584 -0.185 0.000 1.188 111 A CA 1.215 53.177 52.037 -0.124 0.000 0.631 111 A CB -0.769 18.105 19.000 -0.211 0.000 0.822 111 A HN 0.270 nan 8.150 nan 0.000 0.447 112 L N -1.198 119.905 121.223 -0.199 0.000 2.509 112 L HA 0.196 4.536 4.340 0.000 0.000 0.222 112 L C 1.494 178.371 176.870 0.011 0.000 1.123 112 L CA 0.374 55.134 54.840 -0.133 0.000 0.856 112 L CB -0.392 41.573 42.059 -0.157 0.000 0.985 112 L HN 0.581 nan 8.230 nan 0.000 0.456 113 G N 1.607 110.412 108.800 0.009 0.000 2.314 113 G HA2 -0.197 3.763 3.960 0.000 0.000 0.292 113 G HA3 -0.197 3.763 3.960 0.000 0.000 0.292 113 G C -0.055 174.857 174.900 0.021 0.000 1.059 113 G CA 0.465 45.581 45.100 0.027 0.000 0.982 113 G HN 0.325 nan 8.290 nan 0.000 0.505 114 V N -3.090 116.830 119.914 0.010 0.000 3.160 114 V HA 0.964 5.084 4.120 0.000 0.000 0.310 114 V C 0.616 176.718 176.094 0.013 0.000 1.181 114 V CA -0.122 62.186 62.300 0.012 0.000 1.047 114 V CB 1.613 33.441 31.823 0.009 0.000 1.068 114 V HN 1.595 nan 8.190 nan 0.000 0.441 115 S N 0.721 116.430 115.700 0.015 0.000 2.584 115 S HA 0.395 4.865 4.470 0.000 0.000 0.270 115 S C -1.631 172.981 174.600 0.020 0.000 1.346 115 S CA -0.194 58.016 58.200 0.015 0.000 1.018 115 S CB 0.645 63.854 63.200 0.014 0.000 0.899 115 S HN 0.739 nan 8.310 nan 0.000 0.542 116 P HA -0.143 nan 4.420 nan 0.000 0.216 116 P C 1.698 179.014 177.300 0.026 0.000 1.157 116 P CA 0.686 63.796 63.100 0.017 0.000 0.880 116 P CB -0.080 31.624 31.700 0.007 0.000 0.791 117 L N 0.067 121.304 121.223 0.023 0.000 2.012 117 L HA -0.198 4.142 4.340 0.000 0.000 0.210 117 L C 2.159 179.055 176.870 0.044 0.000 1.073 117 L CA 1.965 56.822 54.840 0.028 0.000 0.748 117 L CB -1.270 40.801 42.059 0.019 0.000 0.891 117 L HN -0.031 nan 8.230 nan 0.000 0.431 118 E N -0.831 119.394 120.200 0.041 0.000 2.023 118 E HA -0.222 4.128 4.350 0.000 0.000 0.196 118 E C 2.133 178.784 176.600 0.084 0.000 1.003 118 E CA 1.966 58.396 56.400 0.050 0.000 0.809 118 E CB -0.307 29.413 29.700 0.034 0.000 0.755 118 E HN 0.430 nan 8.360 nan 0.000 0.449 119 V N 1.316 121.285 119.914 0.092 0.000 2.231 119 V HA -0.329 3.791 4.120 0.000 0.000 0.248 119 V C 2.387 178.595 176.094 0.191 0.000 1.054 119 V CA 2.130 64.526 62.300 0.160 0.000 1.015 119 V CB -0.582 31.321 31.823 0.134 0.000 0.638 119 V HN 0.247 nan 8.190 nan 0.000 0.444 120 R N -0.068 120.501 120.500 0.115 0.000 2.091 120 R HA -0.146 4.194 4.340 0.000 0.000 0.238 120 R C 2.440 178.855 176.300 0.192 0.000 1.136 120 R CA 1.528 57.702 56.100 0.124 0.000 0.959 120 R CB -0.673 29.663 30.300 0.060 0.000 0.856 120 R HN 0.561 nan 8.270 nan 0.000 0.437 121 A N 1.174 124.077 122.820 0.139 0.000 1.933 121 A HA -0.116 4.204 4.320 0.000 0.000 0.218 121 A C 2.346 180.027 177.584 0.161 0.000 1.175 121 A CA 1.680 53.793 52.037 0.126 0.000 0.628 121 A CB -0.541 18.502 19.000 0.072 0.000 0.814 121 A HN 0.415 nan 8.150 nan 0.000 0.444 122 A N -1.059 121.871 122.820 0.182 0.000 1.855 122 A HA -0.026 4.294 4.320 0.000 0.000 0.215 122 A C 2.040 179.772 177.584 0.247 0.000 1.191 122 A CA 1.519 53.670 52.037 0.191 0.000 0.613 122 A CB -0.853 18.264 19.000 0.195 0.000 0.829 122 A HN 0.613 nan 8.150 nan 0.000 0.442 123 F N 1.143 121.190 119.950 0.162 0.000 2.087 123 F HA -0.230 4.297 4.527 0.000 0.000 0.299 123 F C 2.173 178.019 175.800 0.078 0.000 1.100 123 F CA 2.296 60.353 58.000 0.095 0.000 1.226 123 F CB -0.004 39.023 39.000 0.045 0.000 0.983 123 F HN 0.248 nan 8.300 nan 0.000 0.479 124 E N -0.071 120.349 120.200 0.366 0.000 2.472 124 E HA -0.174 4.176 4.350 0.000 0.000 0.200 124 E C 1.945 178.723 176.600 0.297 0.000 1.046 124 E CA 0.420 57.069 56.400 0.414 0.000 0.871 124 E CB -0.345 29.633 29.700 0.463 0.000 0.806 124 E HN 0.303 nan 8.360 nan 0.000 0.533 125 R N 1.203 121.778 120.500 0.126 0.000 2.307 125 R HA -0.020 4.320 4.340 0.000 0.000 0.199 125 R C 2.002 178.273 176.300 -0.050 0.000 1.000 125 R CA 0.419 56.566 56.100 0.078 0.000 1.023 125 R CB -0.200 30.134 30.300 0.056 0.000 0.908 125 R HN 0.154 nan 8.270 nan 0.000 0.473 126 R N -1.326 119.029 120.500 -0.243 0.000 2.323 126 R HA -0.021 4.319 4.340 0.000 0.000 0.198 126 R C -0.335 175.642 176.300 -0.537 0.000 0.988 126 R CA 0.585 56.420 56.100 -0.442 0.000 1.041 126 R CB -0.019 29.850 30.300 -0.718 0.000 0.926 126 R HN 0.130 nan 8.270 nan 0.000 0.476 127 Y N 0.184 120.437 120.300 -0.078 0.000 2.631 127 Y HA 0.366 4.916 4.550 -0.000 0.000 0.328 127 Y C -0.334 175.494 175.900 -0.119 0.000 1.118 127 Y CA -1.403 56.598 58.100 -0.165 0.000 1.206 127 Y CB 1.574 39.820 38.460 -0.358 0.000 1.337 127 Y HN -0.075 nan 8.280 nan 0.000 0.515 128 E N 0.680 120.882 120.200 0.003 0.000 2.255 128 E HA 0.317 4.667 4.350 0.000 0.000 0.245 128 E C -1.782 174.789 176.600 -0.048 0.000 0.909 128 E CA -0.250 56.161 56.400 0.018 0.000 0.747 128 E CB 0.290 29.997 29.700 0.013 0.000 1.215 128 E HN 0.411 nan 8.360 nan 0.000 0.424 131 E N 0.000 120.235 120.200 0.059 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.423 56.400 0.039 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