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 2vzp_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPVDYQAEDA TIVQGAVESN HAGYTGTGFV NYDNVAGSSV EWTVTVPSAG DATA SEQUENCE TYDVVVRYAN GTTTSRPLDF SVNGSISASG VAFGSTGTWP AWTTKTVRVT DATA SEQUENCE LAAGVNKIKA VATTANGGPN VDKITL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.317 176.300 0.029 0.000 2.045 2 D CA 0.000 54.010 54.000 0.016 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 P HA 0.228 nan 4.420 nan 0.000 0.265 3 P C -0.869 176.428 177.300 -0.005 0.000 1.187 3 P CA 0.060 63.181 63.100 0.037 0.000 0.766 3 P CB 0.800 32.519 31.700 0.033 0.000 0.820 4 V N 2.903 122.803 119.914 -0.024 0.000 2.555 4 V HA 0.205 4.325 4.120 0.000 0.000 0.302 4 V C 0.049 175.983 176.094 -0.268 0.000 1.038 4 V CA -0.657 61.537 62.300 -0.177 0.000 0.887 4 V CB 1.903 33.580 31.823 -0.244 0.000 0.991 4 V HN 0.517 nan 8.190 nan 0.000 0.434 5 D N 2.829 123.050 120.400 -0.298 0.000 2.256 5 D HA 0.374 5.014 4.640 0.000 0.000 0.250 5 D C -1.063 175.007 176.300 -0.382 0.000 1.093 5 D CA 0.221 54.096 54.000 -0.208 0.000 0.882 5 D CB 1.361 42.103 40.800 -0.097 0.000 1.185 5 D HN 0.474 nan 8.370 nan 0.000 0.437 6 Y N 1.513 121.836 120.300 0.039 0.000 2.447 6 Y HA 0.125 4.675 4.550 -0.000 0.000 0.325 6 Y C 0.521 176.588 175.900 0.278 0.000 0.976 6 Y CA -0.951 57.234 58.100 0.141 0.000 1.280 6 Y CB 1.082 39.618 38.460 0.126 0.000 1.104 6 Y HN -0.004 nan 8.280 nan 0.000 0.486 7 Q N 1.680 121.686 119.800 0.343 0.000 2.332 7 Q HA 0.223 4.563 4.340 0.000 0.000 0.263 7 Q C 1.048 177.294 176.000 0.410 0.000 0.979 7 Q CA 0.242 56.229 55.803 0.307 0.000 0.885 7 Q CB 1.743 30.573 28.738 0.155 0.000 1.218 7 Q HN 0.942 nan 8.270 nan 0.000 0.405 8 A N 3.770 126.859 122.820 0.449 0.000 1.940 8 A HA -0.210 4.110 4.320 0.000 0.000 0.219 8 A C 1.601 179.167 177.584 -0.030 0.000 1.176 8 A CA 1.719 53.903 52.037 0.244 0.000 0.631 8 A CB -0.235 18.969 19.000 0.341 0.000 0.814 8 A HN 0.796 nan 8.150 nan 0.000 0.446 9 E N 0.012 120.223 120.200 0.017 0.000 2.409 9 E HA -0.161 4.189 4.350 0.000 0.000 0.198 9 E C -0.072 176.486 176.600 -0.070 0.000 1.024 9 E CA 1.179 57.539 56.400 -0.067 0.000 0.861 9 E CB -0.371 29.276 29.700 -0.088 0.000 0.788 9 E HN 0.568 nan 8.360 nan 0.000 0.521 10 D N 0.810 121.195 120.400 -0.025 0.000 2.369 10 D HA 0.254 4.894 4.640 0.000 0.000 0.211 10 D C 0.518 176.788 176.300 -0.050 0.000 1.077 10 D CA 0.178 54.168 54.000 -0.018 0.000 0.842 10 D CB 0.671 41.496 40.800 0.042 0.000 0.947 10 D HN 0.231 nan 8.370 nan 0.000 0.509 11 A N 0.083 122.809 122.820 -0.156 0.000 2.298 11 A HA 0.551 4.871 4.320 0.000 0.000 0.302 11 A C 0.326 177.748 177.584 -0.270 0.000 1.177 11 A CA -0.305 51.563 52.037 -0.282 0.000 0.912 11 A CB 0.453 19.019 19.000 -0.722 0.000 1.331 11 A HN -0.029 nan 8.150 nan 0.000 0.504 12 T N 1.138 115.519 114.554 -0.288 0.000 2.749 12 T HA 0.494 4.845 4.350 0.000 0.000 0.295 12 T C -0.341 174.181 174.700 -0.296 0.000 0.936 12 T CA 0.557 62.518 62.100 -0.231 0.000 1.060 12 T CB -0.376 68.390 68.868 -0.169 0.000 0.904 12 T HN 0.339 nan 8.240 nan 0.000 0.500 13 I N 3.547 123.961 120.570 -0.261 0.000 2.378 13 I HA 0.435 4.605 4.170 0.000 0.000 0.291 13 I C -0.512 175.466 176.117 -0.233 0.000 0.992 13 I CA -0.962 60.159 61.300 -0.299 0.000 1.154 13 I CB 1.826 39.661 38.000 -0.276 0.000 1.315 13 I HN 0.253 nan 8.210 nan 0.000 0.448 14 V N 5.925 125.692 119.914 -0.246 0.000 2.378 14 V HA 0.285 4.405 4.120 0.000 0.000 0.288 14 V C -0.122 175.868 176.094 -0.174 0.000 1.016 14 V CA -0.498 61.698 62.300 -0.174 0.000 0.840 14 V CB 1.227 32.968 31.823 -0.137 0.000 0.994 14 V HN 0.877 nan 8.190 nan 0.000 0.431 15 Q N 2.120 121.843 119.800 -0.128 0.000 2.459 15 Q HA -0.170 4.170 4.340 0.000 0.000 0.322 15 Q C 0.353 176.279 176.000 -0.124 0.000 1.427 15 Q CA 0.872 56.617 55.803 -0.097 0.000 0.861 15 Q CB -1.015 27.689 28.738 -0.056 0.000 1.137 15 Q HN 1.123 nan 8.270 nan 0.000 0.394 16 G N -1.145 107.565 108.800 -0.151 0.000 2.645 16 G HA2 0.860 4.820 3.960 0.000 0.000 0.292 16 G HA3 0.860 4.820 3.960 0.000 0.000 0.292 16 G C -1.861 172.961 174.900 -0.130 0.000 1.415 16 G CA -0.110 44.897 45.100 -0.155 0.000 0.785 16 G HN 0.539 nan 8.290 nan 0.000 0.483 17 A N -0.685 122.068 122.820 -0.112 0.000 2.455 17 A HA 0.712 5.032 4.320 0.000 0.000 0.300 17 A C -0.852 176.639 177.584 -0.156 0.000 1.040 17 A CA -0.490 51.474 52.037 -0.122 0.000 0.697 17 A CB 1.856 20.796 19.000 -0.101 0.000 1.265 17 A HN 1.328 nan 8.150 nan 0.000 0.407 18 V N 2.602 122.401 119.914 -0.191 0.000 2.455 18 V HA 0.327 4.447 4.120 0.000 0.000 0.273 18 V C 0.228 176.104 176.094 -0.364 0.000 1.045 18 V CA 0.412 62.553 62.300 -0.264 0.000 0.976 18 V CB 0.455 32.145 31.823 -0.220 0.000 0.993 18 V HN 0.959 nan 8.190 nan 0.000 0.475 19 E N 2.626 122.442 120.200 -0.641 0.000 2.433 19 E HA 0.623 4.973 4.350 0.000 0.000 0.273 19 E C -0.387 175.511 176.600 -1.171 0.000 0.950 19 E CA -0.424 55.520 56.400 -0.759 0.000 0.796 19 E CB 2.217 31.563 29.700 -0.590 0.000 1.330 19 E HN 0.643 nan 8.360 nan 0.000 0.455 20 S N -0.438 114.868 115.700 -0.657 0.000 3.101 20 S HA 0.030 4.500 4.470 0.000 0.000 0.252 20 S C 0.189 174.898 174.600 0.182 0.000 0.920 20 S CA -0.594 57.389 58.200 -0.361 0.000 1.158 20 S CB -0.354 62.664 63.200 -0.303 0.000 1.125 20 S HN 0.553 nan 8.310 nan 0.000 0.608 21 N N 1.106 119.888 118.700 0.137 0.000 2.270 21 N HA 0.054 4.794 4.740 0.000 0.000 0.198 21 N C -0.483 175.006 175.510 -0.035 0.000 1.117 21 N CA -0.046 53.023 53.050 0.031 0.000 0.845 21 N CB -0.278 38.119 38.487 -0.151 0.000 0.980 21 N HN 0.471 nan 8.380 nan 0.000 0.486 22 H N 0.370 119.773 119.070 0.555 0.000 2.538 22 H HA 0.562 5.118 4.556 -0.000 0.000 0.353 22 H C -0.207 175.449 175.328 0.547 0.000 1.109 22 H CA -1.044 55.249 56.048 0.408 0.000 1.192 22 H CB 2.048 31.936 29.762 0.211 0.000 1.555 22 H HN 0.190 nan 8.280 nan 0.000 0.518 23 A N 0.996 124.098 122.820 0.470 0.000 2.386 23 A HA 0.463 4.783 4.320 0.000 0.000 0.246 23 A C 1.330 179.159 177.584 0.409 0.000 1.089 23 A CA 0.610 52.832 52.037 0.308 0.000 0.790 23 A CB -0.335 18.768 19.000 0.172 0.000 1.042 23 A HN 1.066 nan 8.150 nan 0.000 0.497 24 G N -1.204 107.643 108.800 0.078 0.000 2.175 24 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 24 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 24 G C 0.168 174.907 174.900 -0.268 0.000 0.982 24 G CA 0.559 45.704 45.100 0.075 0.000 0.641 24 G HN 1.982 nan 8.290 nan 0.000 0.527 25 Y N 1.610 121.814 120.300 -0.160 0.000 2.459 25 Y HA 0.567 5.117 4.550 0.000 0.000 0.349 25 Y C 0.864 176.612 175.900 -0.253 0.000 1.266 25 Y CA -0.199 57.590 58.100 -0.518 0.000 1.483 25 Y CB -0.008 38.395 38.460 -0.095 0.000 1.362 25 Y HN 0.535 nan 8.280 nan 0.000 0.628 26 T N -1.397 113.142 114.554 -0.025 0.000 2.950 26 T HA 0.717 5.067 4.350 0.000 0.000 0.288 26 T C 0.489 175.289 174.700 0.166 0.000 1.035 26 T CA -0.240 61.879 62.100 0.031 0.000 1.028 26 T CB 1.049 69.893 68.868 -0.039 0.000 1.109 26 T HN 1.923 nan 8.240 nan 0.000 0.514 27 G N 1.127 109.998 108.800 0.118 0.000 2.569 27 G HA2 -0.263 3.697 3.960 0.000 0.000 0.259 27 G HA3 -0.263 3.697 3.960 0.000 0.000 0.259 27 G C 0.812 175.827 174.900 0.193 0.000 1.263 27 G CA 0.946 46.116 45.100 0.117 0.000 0.928 27 G HN 1.944 nan 8.290 nan 0.000 0.572 28 T N -1.532 113.082 114.554 0.099 0.000 3.081 28 T HA 0.557 4.907 4.350 0.000 0.000 0.250 28 T C 1.386 175.980 174.700 -0.177 0.000 1.100 28 T CA 1.421 63.559 62.100 0.063 0.000 1.038 28 T CB 0.346 69.211 68.868 -0.005 0.000 0.962 28 T HN 2.413 nan 8.240 nan 0.000 0.516 29 G N 1.000 109.580 108.800 -0.366 0.000 2.435 29 G HA2 0.487 4.447 3.960 0.000 0.000 0.228 29 G HA3 0.487 4.447 3.960 0.000 0.000 0.228 29 G C -1.781 172.898 174.900 -0.369 0.000 1.198 29 G CA -0.530 44.031 45.100 -0.898 0.000 0.948 29 G HN 0.579 nan 8.290 nan 0.000 0.487 30 F N -1.867 117.928 119.950 -0.258 0.000 2.745 30 F HA 0.820 5.347 4.527 0.000 0.000 0.316 30 F C -1.056 174.766 175.800 0.037 0.000 1.155 30 F CA -1.507 56.490 58.000 -0.005 0.000 0.937 30 F CB 1.375 40.500 39.000 0.209 0.000 1.361 30 F HN 0.444 nan 8.300 nan 0.000 0.472 31 V N 2.103 122.233 119.914 0.360 0.000 2.398 31 V HA 0.359 4.479 4.120 0.000 0.000 0.286 31 V C -0.739 175.614 176.094 0.433 0.000 1.026 31 V CA -0.598 61.824 62.300 0.203 0.000 0.868 31 V CB 1.277 33.130 31.823 0.049 0.000 0.982 31 V HN 0.733 nan 8.190 nan 0.000 0.443 32 N N 4.244 123.109 118.700 0.276 0.000 2.500 32 N HA 0.221 4.961 4.740 0.000 0.000 0.236 32 N C -0.813 174.826 175.510 0.215 0.000 1.022 32 N CA -0.361 52.868 53.050 0.297 0.000 0.935 32 N CB 0.256 38.854 38.487 0.184 0.000 1.147 32 N HN 0.462 nan 8.380 nan 0.000 0.512 33 Y N 1.506 121.850 120.300 0.073 0.000 2.597 33 Y HA -0.025 4.525 4.550 0.000 0.000 0.336 33 Y C 0.970 176.879 175.900 0.015 0.000 1.216 33 Y CA 0.351 58.465 58.100 0.024 0.000 1.463 33 Y CB 0.316 38.791 38.460 0.026 0.000 1.303 33 Y HN 0.434 nan 8.280 nan 0.000 0.576 34 D N 1.581 122.049 120.400 0.114 0.000 2.400 34 D HA -0.034 4.607 4.640 0.000 0.000 0.238 34 D C -0.216 176.147 176.300 0.105 0.000 1.157 34 D CA 0.145 54.190 54.000 0.074 0.000 0.889 34 D CB 0.371 41.185 40.800 0.024 0.000 1.199 34 D HN 0.422 nan 8.370 nan 0.000 0.436 35 N N 0.378 119.123 118.700 0.075 0.000 3.124 35 N HA 0.246 4.986 4.740 0.000 0.000 0.284 35 N C -0.841 174.703 175.510 0.057 0.000 1.209 35 N CA -0.236 52.858 53.050 0.073 0.000 1.149 35 N CB 0.090 38.617 38.487 0.065 0.000 1.434 35 N HN 0.186 nan 8.380 nan 0.000 0.529 36 V N -2.384 117.568 119.914 0.063 0.000 3.087 36 V HA 0.859 4.979 4.120 0.000 0.000 0.306 36 V C -0.128 176.000 176.094 0.056 0.000 1.187 36 V CA -1.666 60.663 62.300 0.048 0.000 0.999 36 V CB 1.337 33.180 31.823 0.034 0.000 1.049 36 V HN 0.219 nan 8.190 nan 0.000 0.431 37 A N 1.654 124.499 122.820 0.042 0.000 2.477 37 A HA 0.649 4.969 4.320 0.000 0.000 0.246 37 A C 1.490 179.097 177.584 0.038 0.000 1.078 37 A CA 0.740 52.801 52.037 0.040 0.000 0.770 37 A CB -0.210 18.808 19.000 0.030 0.000 1.011 37 A HN 2.926 nan 8.150 nan 0.000 0.494 38 G N 1.240 110.067 108.800 0.045 0.000 2.194 38 G HA2 -0.174 3.786 3.960 0.000 0.000 0.236 38 G HA3 -0.174 3.786 3.960 0.000 0.000 0.236 38 G C 0.551 175.470 174.900 0.031 0.000 0.987 38 G CA 0.520 45.638 45.100 0.030 0.000 0.635 38 G HN 2.031 nan 8.290 nan 0.000 0.520 39 S N 0.238 115.980 115.700 0.071 0.000 2.568 39 S HA 0.615 5.085 4.470 0.000 0.000 0.282 39 S C 0.309 174.936 174.600 0.046 0.000 1.338 39 S CA 0.818 59.046 58.200 0.048 0.000 1.045 39 S CB 1.737 65.024 63.200 0.144 0.000 0.873 39 S HN 2.086 nan 8.310 nan 0.000 0.516 40 S N 0.351 115.912 115.700 -0.233 0.000 2.570 40 S HA 0.715 5.185 4.470 0.000 0.000 0.270 40 S C -1.221 173.069 174.600 -0.517 0.000 1.149 40 S CA -0.908 57.147 58.200 -0.242 0.000 0.837 40 S CB 1.180 64.310 63.200 -0.117 0.000 1.124 40 S HN 0.836 nan 8.310 nan 0.000 0.465 41 V N 1.118 120.762 119.914 -0.450 0.000 2.709 41 V HA 0.688 4.808 4.120 0.000 0.000 0.308 41 V C -0.702 175.064 176.094 -0.546 0.000 1.062 41 V CA -0.470 61.444 62.300 -0.643 0.000 0.901 41 V CB 1.658 32.935 31.823 -0.909 0.000 1.003 41 V HN 1.025 nan 8.190 nan 0.000 0.425 42 E N 4.038 123.923 120.200 -0.525 0.000 2.244 42 E HA 0.313 4.663 4.350 0.000 0.000 0.260 42 E C -1.547 174.921 176.600 -0.221 0.000 0.884 42 E CA -0.553 55.717 56.400 -0.218 0.000 0.777 42 E CB 1.167 30.797 29.700 -0.117 0.000 1.197 42 E HN 0.665 nan 8.360 nan 0.000 0.416 43 W N 2.778 124.055 121.300 -0.038 0.000 2.438 43 W HA 0.296 4.956 4.660 -0.000 0.000 0.324 43 W C -0.254 176.195 176.519 -0.115 0.000 1.119 43 W CA -0.765 56.543 57.345 -0.061 0.000 1.221 43 W CB 2.084 31.497 29.460 -0.078 0.000 1.253 43 W HN 0.374 nan 8.180 nan 0.000 0.555 44 T N 2.913 117.527 114.554 0.100 0.000 2.749 44 T HA 0.358 4.708 4.350 0.000 0.000 0.287 44 T C 0.031 174.650 174.700 -0.134 0.000 0.970 44 T CA -0.424 61.675 62.100 -0.001 0.000 0.980 44 T CB 0.940 69.824 68.868 0.027 0.000 0.924 44 T HN 0.284 nan 8.240 nan 0.000 0.456 45 V N 1.388 121.144 119.914 -0.264 0.000 3.046 45 V HA 0.945 5.065 4.120 0.000 0.000 0.316 45 V C -0.461 175.538 176.094 -0.157 0.000 1.104 45 V CA -0.754 61.244 62.300 -0.504 0.000 1.006 45 V CB 2.298 33.643 31.823 -0.796 0.000 1.058 45 V HN 0.733 nan 8.190 nan 0.000 0.440 46 T N 2.377 116.916 114.554 -0.025 0.000 2.881 46 T HA 0.730 5.080 4.350 0.000 0.000 0.290 46 T C -0.506 174.177 174.700 -0.029 0.000 1.000 46 T CA -0.316 61.781 62.100 -0.005 0.000 0.978 46 T CB 1.374 70.276 68.868 0.056 0.000 0.997 46 T HN 1.493 nan 8.240 nan 0.000 0.443 47 V N 1.350 121.204 119.914 -0.100 0.000 3.001 47 V HA 0.749 4.869 4.120 0.000 0.000 0.314 47 V C -2.318 173.773 176.094 -0.005 0.000 1.099 47 V CA -2.429 59.798 62.300 -0.122 0.000 0.989 47 V CB 2.245 33.773 31.823 -0.492 0.000 1.040 47 V HN 0.542 nan 8.190 nan 0.000 0.434 48 P HA 0.195 nan 4.420 nan 0.000 0.235 48 P C 0.318 177.676 177.300 0.097 0.000 1.177 48 P CA 0.328 63.476 63.100 0.079 0.000 0.785 48 P CB 0.665 32.417 31.700 0.087 0.000 0.885 49 S N -0.640 115.156 115.700 0.160 0.000 2.548 49 S HA 0.600 5.070 4.470 0.000 0.000 0.276 49 S C -0.553 174.174 174.600 0.212 0.000 1.129 49 S CA -0.605 57.687 58.200 0.154 0.000 0.931 49 S CB 2.015 65.294 63.200 0.133 0.000 1.068 49 S HN 0.192 nan 8.310 nan 0.000 0.480 50 A N 1.658 124.559 122.820 0.136 0.000 2.462 50 A HA 0.775 5.095 4.320 0.000 0.000 0.243 50 A C 0.895 178.564 177.584 0.142 0.000 1.076 50 A CA 0.701 52.821 52.037 0.139 0.000 0.773 50 A CB -0.452 18.594 19.000 0.078 0.000 1.010 50 A HN 1.634 nan 8.150 nan 0.000 0.493 51 G N 0.030 108.933 108.800 0.171 0.000 2.362 51 G HA2 0.423 4.383 3.960 0.000 0.000 0.288 51 G HA3 0.423 4.383 3.960 0.000 0.000 0.288 51 G C -0.648 174.299 174.900 0.078 0.000 1.305 51 G CA -0.214 44.922 45.100 0.060 0.000 0.910 51 G HN 0.992 nan 8.290 nan 0.000 0.518 52 T N 0.534 115.054 114.554 -0.057 0.000 2.837 52 T HA 0.650 5.000 4.350 0.000 0.000 0.285 52 T C -1.160 173.415 174.700 -0.209 0.000 0.984 52 T CA 0.220 62.312 62.100 -0.013 0.000 1.049 52 T CB 1.013 69.872 68.868 -0.015 0.000 0.947 52 T HN 0.395 nan 8.240 nan 0.000 0.472 53 Y N 0.663 120.955 120.300 -0.015 0.000 2.446 53 Y HA 0.331 4.881 4.550 0.000 0.000 0.345 53 Y C 0.127 176.007 175.900 -0.032 0.000 0.984 53 Y CA -1.282 56.809 58.100 -0.016 0.000 1.058 53 Y CB 1.337 39.791 38.460 -0.011 0.000 1.220 53 Y HN 0.515 nan 8.280 nan 0.000 0.455 54 D N 2.520 122.969 120.400 0.081 0.000 2.339 54 D HA 0.237 4.877 4.640 0.000 0.000 0.241 54 D C -0.783 175.543 176.300 0.043 0.000 1.183 54 D CA 0.110 54.128 54.000 0.030 0.000 0.859 54 D CB 1.253 42.056 40.800 0.005 0.000 1.067 54 D HN 0.146 nan 8.370 nan 0.000 0.484 55 V N 3.613 123.523 119.914 -0.008 0.000 2.364 55 V HA 0.142 4.262 4.120 0.000 0.000 0.272 55 V C 0.435 176.503 176.094 -0.043 0.000 1.036 55 V CA -0.714 61.563 62.300 -0.039 0.000 0.880 55 V CB 1.562 33.327 31.823 -0.098 0.000 0.991 55 V HN 0.202 nan 8.190 nan 0.000 0.460 56 V N 6.563 126.475 119.914 -0.004 0.000 2.348 56 V HA 0.272 4.392 4.120 0.000 0.000 0.270 56 V C 0.124 176.257 176.094 0.065 0.000 1.037 56 V CA -0.434 61.889 62.300 0.038 0.000 0.872 56 V CB 1.458 33.310 31.823 0.048 0.000 1.002 56 V HN 0.616 nan 8.190 nan 0.000 0.464 57 V N 6.182 126.183 119.914 0.145 0.000 2.406 57 V HA 0.413 4.533 4.120 0.000 0.000 0.272 57 V C 0.395 176.725 176.094 0.394 0.000 1.043 57 V CA -0.559 61.887 62.300 0.244 0.000 0.915 57 V CB 1.200 33.242 31.823 0.365 0.000 0.988 57 V HN 0.834 nan 8.190 nan 0.000 0.466 58 R N 4.872 125.575 120.500 0.339 0.000 2.229 58 R HA 0.570 4.910 4.340 0.000 0.000 0.332 58 R C -1.182 175.447 176.300 0.548 0.000 0.989 58 R CA -0.419 55.897 56.100 0.361 0.000 0.842 58 R CB 0.855 31.266 30.300 0.185 0.000 1.119 58 R HN 0.806 nan 8.270 nan 0.000 0.456 59 Y N 0.941 121.537 120.300 0.493 0.000 2.644 59 Y HA 0.845 5.395 4.550 0.000 0.000 0.338 59 Y C -1.734 174.335 175.900 0.282 0.000 1.119 59 Y CA -1.232 57.153 58.100 0.475 0.000 1.060 59 Y CB 1.351 39.981 38.460 0.284 0.000 1.294 59 Y HN 0.546 nan 8.280 nan 0.000 0.472 60 A N 1.945 124.793 122.820 0.046 0.000 2.539 60 A HA 0.690 5.010 4.320 0.000 0.000 0.296 60 A C -1.900 175.647 177.584 -0.063 0.000 1.073 60 A CA -0.746 51.079 52.037 -0.353 0.000 0.700 60 A CB 1.731 20.148 19.000 -0.972 0.000 1.296 60 A HN 0.847 nan 8.150 nan 0.000 0.405 61 N N 0.860 119.338 118.700 -0.369 0.000 2.701 61 N HA 0.282 5.022 4.740 0.000 0.000 0.258 61 N C 0.102 174.986 175.510 -1.042 0.000 1.262 61 N CA 0.295 53.010 53.050 -0.558 0.000 0.780 61 N CB 1.227 39.668 38.487 -0.077 0.000 1.380 61 N HN 0.863 nan 8.380 nan 0.000 0.548 62 G N 1.534 108.934 108.800 -2.333 0.000 3.375 62 G HA2 0.170 4.130 3.960 0.000 0.000 0.247 62 G HA3 0.170 4.130 3.960 0.000 0.000 0.247 62 G C 0.285 174.674 174.900 -0.853 0.000 1.343 62 G CA 0.543 44.547 45.100 -1.826 0.000 1.368 62 G HN 0.612 nan 8.290 nan 0.000 0.549 63 T N -4.796 109.443 114.554 -0.525 0.000 2.865 63 T HA 0.459 4.809 4.350 0.000 0.000 0.294 63 T C 1.163 175.771 174.700 -0.153 0.000 1.119 63 T CA 0.295 62.274 62.100 -0.201 0.000 1.007 63 T CB 1.614 70.453 68.868 -0.049 0.000 1.225 63 T HN 0.081 nan 8.240 nan 0.000 0.515 64 T N -1.542 112.963 114.554 -0.083 0.000 3.129 64 T HA 0.224 4.574 4.350 0.000 0.000 0.251 64 T C 0.545 175.224 174.700 -0.035 0.000 1.117 64 T CA 0.062 62.126 62.100 -0.061 0.000 1.034 64 T CB -0.470 68.372 68.868 -0.043 0.000 0.968 64 T HN 0.651 nan 8.240 nan 0.000 0.526 65 T N 2.584 117.124 114.554 -0.022 0.000 2.771 65 T HA 0.498 4.848 4.350 0.000 0.000 0.281 65 T C 0.001 174.706 174.700 0.008 0.000 0.982 65 T CA -0.483 61.617 62.100 -0.001 0.000 0.978 65 T CB 1.536 70.413 68.868 0.015 0.000 0.930 65 T HN 0.319 nan 8.240 nan 0.000 0.447 66 S N 2.881 118.587 115.700 0.011 0.000 2.558 66 S HA 0.116 4.586 4.470 0.000 0.000 0.288 66 S C 0.212 174.839 174.600 0.045 0.000 1.318 66 S CA -0.183 58.034 58.200 0.027 0.000 1.056 66 S CB 0.158 63.365 63.200 0.012 0.000 0.853 66 S HN 0.555 nan 8.310 nan 0.000 0.505 67 R N 4.401 124.945 120.500 0.075 0.000 2.396 67 R HA 0.324 4.664 4.340 0.000 0.000 0.292 67 R C -2.509 173.847 176.300 0.095 0.000 1.240 67 R CA -1.792 54.341 56.100 0.056 0.000 1.270 67 R CB 1.286 31.600 30.300 0.024 0.000 1.108 67 R HN 0.552 nan 8.270 nan 0.000 0.573 68 P HA 0.139 nan 4.420 nan 0.000 0.274 68 P C -0.594 176.775 177.300 0.114 0.000 1.231 68 P CA -0.094 63.102 63.100 0.159 0.000 0.790 68 P CB 1.281 33.036 31.700 0.091 0.000 0.951 69 L N 1.691 123.039 121.223 0.208 0.000 2.381 69 L HA 0.455 4.795 4.340 0.000 0.000 0.268 69 L C -0.056 176.889 176.870 0.126 0.000 0.997 69 L CA -0.855 54.018 54.840 0.055 0.000 0.818 69 L CB 1.925 43.897 42.059 -0.145 0.000 1.310 69 L HN 0.169 nan 8.230 nan 0.000 0.416 70 D N 1.585 121.995 120.400 0.017 0.000 2.198 70 D HA 0.449 5.089 4.640 0.000 0.000 0.245 70 D C -0.876 175.397 176.300 -0.044 0.000 1.079 70 D CA 0.149 54.196 54.000 0.078 0.000 0.854 70 D CB 1.392 42.225 40.800 0.056 0.000 1.148 70 D HN 0.030 nan 8.370 nan 0.000 0.456 71 F N 0.758 120.772 119.950 0.108 0.000 2.421 71 F HA 0.438 4.965 4.527 -0.000 0.000 0.337 71 F C 0.752 176.603 175.800 0.085 0.000 1.105 71 F CA -0.318 57.750 58.000 0.112 0.000 1.049 71 F CB 1.512 40.577 39.000 0.108 0.000 1.139 71 F HN 0.020 nan 8.300 nan 0.000 0.479 72 S N 1.249 117.074 115.700 0.209 0.000 2.569 72 S HA 0.789 5.259 4.470 0.000 0.000 0.280 72 S C -1.338 173.344 174.600 0.137 0.000 1.111 72 S CA -0.775 57.510 58.200 0.141 0.000 0.887 72 S CB 2.352 65.602 63.200 0.084 0.000 1.095 72 S HN 0.264 nan 8.310 nan 0.000 0.476 73 V N 3.252 123.226 119.914 0.101 0.000 2.525 73 V HA 0.426 4.546 4.120 0.000 0.000 0.299 73 V C -0.450 175.676 176.094 0.054 0.000 1.034 73 V CA -0.876 61.473 62.300 0.081 0.000 0.863 73 V CB 1.411 33.278 31.823 0.074 0.000 0.999 73 V HN 0.987 nan 8.190 nan 0.000 0.423 74 N N 3.907 122.633 118.700 0.042 0.000 2.708 74 N HA -0.226 4.514 4.740 0.000 0.000 0.249 74 N C 1.146 176.673 175.510 0.028 0.000 1.097 74 N CA 1.663 54.730 53.050 0.028 0.000 0.710 74 N CB -1.041 37.460 38.487 0.023 0.000 1.032 74 N HN 1.605 nan 8.380 nan 0.000 0.551 75 G N -2.578 106.241 108.800 0.033 0.000 2.176 75 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 75 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 75 G C -0.072 174.847 174.900 0.032 0.000 0.979 75 G CA 0.438 45.555 45.100 0.028 0.000 0.641 75 G HN 0.548 nan 8.290 nan 0.000 0.530 76 S N -0.288 115.436 115.700 0.041 0.000 2.503 76 S HA 0.661 5.131 4.470 0.000 0.000 0.301 76 S C 0.237 174.872 174.600 0.059 0.000 1.087 76 S CA -0.518 57.709 58.200 0.043 0.000 1.042 76 S CB 2.112 65.336 63.200 0.040 0.000 1.043 76 S HN 0.731 nan 8.310 nan 0.000 0.489 77 I N 2.352 122.957 120.570 0.059 0.000 2.710 77 I HA 0.066 4.236 4.170 0.000 0.000 0.286 77 I C 0.938 177.105 176.117 0.083 0.000 1.181 77 I CA 0.655 62.001 61.300 0.076 0.000 1.430 77 I CB 0.984 39.024 38.000 0.066 0.000 1.367 77 I HN 0.692 nan 8.210 nan 0.000 0.577 78 S N 5.115 120.885 115.700 0.116 0.000 2.670 78 S HA 0.484 4.954 4.470 0.000 0.000 0.241 78 S C 0.002 174.665 174.600 0.104 0.000 1.077 78 S CA 0.381 58.645 58.200 0.106 0.000 0.899 78 S CB 0.296 63.568 63.200 0.120 0.000 0.835 78 S HN 0.846 nan 8.310 nan 0.000 0.481 79 A N 0.897 123.815 122.820 0.162 0.000 2.429 79 A HA 0.688 5.008 4.320 0.000 0.000 0.289 79 A C -0.618 177.083 177.584 0.195 0.000 1.043 79 A CA -0.388 51.732 52.037 0.139 0.000 0.722 79 A CB 1.611 20.660 19.000 0.082 0.000 1.243 79 A HN 0.202 nan 8.150 nan 0.000 0.415 80 S N 1.510 117.287 115.700 0.129 0.000 2.462 80 S HA 0.568 5.038 4.470 0.000 0.000 0.294 80 S C 1.001 175.665 174.600 0.107 0.000 1.144 80 S CA 0.851 59.120 58.200 0.115 0.000 1.088 80 S CB 0.703 63.947 63.200 0.073 0.000 1.009 80 S HN 2.560 nan 8.310 nan 0.000 0.484 81 G N 2.974 111.843 108.800 0.115 0.000 2.272 81 G HA2 -0.188 3.772 3.960 0.000 0.000 0.280 81 G HA3 -0.188 3.772 3.960 0.000 0.000 0.280 81 G C -0.110 174.840 174.900 0.083 0.000 1.067 81 G CA 0.118 45.271 45.100 0.087 0.000 0.902 81 G HN 0.966 nan 8.290 nan 0.000 0.500 82 V N 0.670 120.679 119.914 0.158 0.000 2.427 82 V HA 0.587 4.707 4.120 0.000 0.000 0.268 82 V C 1.117 177.207 176.094 -0.006 0.000 1.046 82 V CA -0.108 62.239 62.300 0.078 0.000 0.970 82 V CB 0.941 32.899 31.823 0.225 0.000 1.001 82 V HN 1.131 nan 8.190 nan 0.000 0.476 83 A N 5.589 128.304 122.820 -0.175 0.000 2.425 83 A HA 0.668 4.988 4.320 0.000 0.000 0.249 83 A C -0.636 176.627 177.584 -0.535 0.000 1.084 83 A CA -0.006 51.923 52.037 -0.180 0.000 0.781 83 A CB -0.085 18.832 19.000 -0.138 0.000 1.019 83 A HN 0.670 nan 8.150 nan 0.000 0.490 84 F N 2.141 122.006 119.950 -0.142 0.000 2.443 84 F HA 0.453 4.980 4.527 0.000 0.000 0.369 84 F C 1.091 176.843 175.800 -0.081 0.000 1.090 84 F CA -0.207 57.629 58.000 -0.274 0.000 1.129 84 F CB 1.378 40.107 39.000 -0.452 0.000 1.367 84 F HN 0.767 nan 8.300 nan 0.000 0.465 85 G N 0.517 109.345 108.800 0.047 0.000 2.588 85 G HA2 0.243 4.203 3.960 0.000 0.000 0.278 85 G HA3 0.243 4.203 3.960 0.000 0.000 0.278 85 G C -0.030 174.925 174.900 0.092 0.000 1.307 85 G CA -0.545 44.588 45.100 0.055 0.000 1.016 85 G HN 0.466 nan 8.290 nan 0.000 0.503 86 S N -1.669 114.028 115.700 -0.006 0.000 2.558 86 S HA 0.214 4.684 4.470 0.000 0.000 0.288 86 S C 1.526 176.070 174.600 -0.093 0.000 1.318 86 S CA 0.520 58.667 58.200 -0.088 0.000 1.056 86 S CB 0.465 63.597 63.200 -0.113 0.000 0.853 86 S HN 0.933 nan 8.310 nan 0.000 0.505 87 T N 1.207 115.635 114.554 -0.210 0.000 3.085 87 T HA 0.484 4.834 4.350 0.000 0.000 0.264 87 T C 1.412 175.946 174.700 -0.276 0.000 1.019 87 T CA 0.506 62.456 62.100 -0.250 0.000 0.910 87 T CB -0.088 68.569 68.868 -0.351 0.000 1.059 87 T HN 1.319 nan 8.240 nan 0.000 0.542 88 G N 1.897 110.530 108.800 -0.279 0.000 4.039 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 88 G C 0.395 175.096 174.900 -0.331 0.000 1.391 88 G CA 0.721 45.672 45.100 -0.247 0.000 0.920 88 G HN 1.447 nan 8.290 nan 0.000 0.599 89 T N -3.300 111.033 114.554 -0.368 0.000 2.916 89 T HA 0.559 4.909 4.350 0.000 0.000 0.292 89 T C 0.566 174.934 174.700 -0.553 0.000 1.064 89 T CA 0.169 62.032 62.100 -0.396 0.000 1.011 89 T CB 1.750 70.497 68.868 -0.202 0.000 1.152 89 T HN 0.402 nan 8.240 nan 0.000 0.510 90 W N 0.390 121.415 121.300 -0.457 0.000 2.402 90 W HA 0.167 4.827 4.660 -0.000 0.000 0.286 90 W C -1.219 174.776 176.519 -0.873 0.000 1.221 90 W CA 0.331 57.204 57.345 -0.788 0.000 1.257 90 W CB -1.114 27.550 29.460 -1.328 0.000 1.120 90 W HN 0.600 nan 8.180 nan 0.000 0.551 91 P HA 0.044 nan 4.420 nan 0.000 0.249 91 P C 0.273 177.350 177.300 -0.371 0.000 1.229 91 P CA 0.814 63.743 63.100 -0.285 0.000 0.788 91 P CB 0.110 31.828 31.700 0.030 0.000 1.072 92 A N -0.055 122.514 122.820 -0.419 0.000 3.091 92 A HA 0.169 4.489 4.320 0.000 0.000 0.264 92 A C -0.454 176.935 177.584 -0.324 0.000 1.673 92 A CA -0.681 51.195 52.037 -0.270 0.000 1.362 92 A CB -1.457 17.403 19.000 -0.234 0.000 1.137 92 A HN 0.107 nan 8.150 nan 0.000 0.617 93 W N 0.922 122.147 121.300 -0.126 0.000 2.223 93 W HA 0.328 4.988 4.660 0.000 0.000 0.334 93 W C 0.513 176.910 176.519 -0.204 0.000 1.334 93 W CA 0.755 58.005 57.345 -0.158 0.000 1.246 93 W CB 0.601 30.023 29.460 -0.064 0.000 1.184 93 W HN 0.383 nan 8.180 nan 0.000 0.563 94 T N 1.635 116.095 114.554 -0.156 0.000 2.906 94 T HA 0.554 4.904 4.350 0.000 0.000 0.295 94 T C -0.156 174.460 174.700 -0.140 0.000 1.061 94 T CA -0.913 61.040 62.100 -0.245 0.000 1.000 94 T CB 1.578 70.149 68.868 -0.495 0.000 1.103 94 T HN 0.328 nan 8.240 nan 0.000 0.486 95 T N -0.361 114.232 114.554 0.065 0.000 2.918 95 T HA 0.773 5.123 4.350 0.000 0.000 0.286 95 T C -0.819 174.074 174.700 0.322 0.000 1.026 95 T CA -0.946 61.295 62.100 0.235 0.000 1.031 95 T CB 1.875 70.832 68.868 0.149 0.000 1.046 95 T HN 0.613 nan 8.240 nan 0.000 0.479 96 K N 1.061 121.686 120.400 0.375 0.000 2.468 96 K HA 0.513 4.833 4.320 0.000 0.000 0.252 96 K C -1.261 175.393 176.600 0.090 0.000 0.932 96 K CA -0.572 55.825 56.287 0.184 0.000 0.794 96 K CB 2.213 34.756 32.500 0.072 0.000 1.241 96 K HN 0.742 nan 8.250 nan 0.000 0.428 97 T N 2.486 117.039 114.554 -0.001 0.000 2.795 97 T HA 0.382 4.732 4.350 0.000 0.000 0.282 97 T C -0.885 173.745 174.700 -0.116 0.000 0.980 97 T CA -0.541 61.535 62.100 -0.040 0.000 1.012 97 T CB 1.200 70.053 68.868 -0.025 0.000 0.936 97 T HN 0.265 nan 8.240 nan 0.000 0.457 98 V N 4.413 124.220 119.914 -0.179 0.000 2.487 98 V HA 0.464 4.584 4.120 0.000 0.000 0.298 98 V C 0.266 176.252 176.094 -0.179 0.000 1.028 98 V CA -1.101 61.033 62.300 -0.276 0.000 0.860 98 V CB 1.704 33.143 31.823 -0.640 0.000 0.991 98 V HN 0.693 nan 8.190 nan 0.000 0.427 99 R N 2.560 122.988 120.500 -0.119 0.000 2.438 99 R HA 0.704 5.044 4.340 0.000 0.000 0.287 99 R C -0.766 175.512 176.300 -0.036 0.000 1.077 99 R CA 0.057 56.122 56.100 -0.058 0.000 1.034 99 R CB 1.599 31.872 30.300 -0.045 0.000 0.993 99 R HN 0.556 nan 8.270 nan 0.000 0.459 100 V N 1.013 120.937 119.914 0.016 0.000 3.181 100 V HA 0.395 4.515 4.120 0.000 0.000 0.307 100 V C -0.372 175.776 176.094 0.089 0.000 1.310 100 V CA -0.812 61.514 62.300 0.044 0.000 1.067 100 V CB 2.746 34.598 31.823 0.049 0.000 1.081 100 V HN 0.723 nan 8.190 nan 0.000 0.453 101 T N 2.730 117.336 114.554 0.087 0.000 2.792 101 T HA 0.748 5.098 4.350 0.000 0.000 0.280 101 T C -0.787 173.976 174.700 0.105 0.000 0.990 101 T CA -0.240 61.924 62.100 0.106 0.000 0.960 101 T CB 0.841 69.749 68.868 0.067 0.000 0.939 101 T HN 0.373 nan 8.240 nan 0.000 0.439 102 L N 1.921 123.232 121.223 0.147 0.000 2.341 102 L HA 0.828 5.169 4.340 0.000 0.000 0.267 102 L C 0.397 177.317 176.870 0.084 0.000 1.009 102 L CA -1.405 53.480 54.840 0.075 0.000 0.819 102 L CB 1.720 43.761 42.059 -0.031 0.000 1.323 102 L HN 0.678 nan 8.230 nan 0.000 0.425 103 A N 1.235 124.078 122.820 0.037 0.000 2.304 103 A HA 0.730 5.050 4.320 0.000 0.000 0.271 103 A C 0.219 177.821 177.584 0.030 0.000 1.091 103 A CA -0.200 51.859 52.037 0.038 0.000 0.812 103 A CB 0.731 19.744 19.000 0.022 0.000 1.056 103 A HN 0.797 nan 8.150 nan 0.000 0.489 104 A N 0.330 123.175 122.820 0.042 0.000 2.531 104 A HA 0.534 4.855 4.320 0.000 0.000 0.236 104 A C 1.355 178.946 177.584 0.011 0.000 1.062 104 A CA 1.036 53.094 52.037 0.035 0.000 0.760 104 A CB -0.878 18.146 19.000 0.042 0.000 0.995 104 A HN 2.887 nan 8.150 nan 0.000 0.501 105 G N 0.230 109.030 108.800 0.000 0.000 2.488 105 G HA2 -0.026 3.934 3.960 0.000 0.000 0.237 105 G HA3 -0.026 3.934 3.960 0.000 0.000 0.237 105 G C -0.074 174.812 174.900 -0.022 0.000 1.209 105 G CA -0.294 44.804 45.100 -0.003 0.000 0.929 105 G HN 1.664 nan 8.290 nan 0.000 0.578 106 V N 2.951 122.857 119.914 -0.013 0.000 2.530 106 V HA 0.491 4.611 4.120 0.000 0.000 0.282 106 V C 0.460 176.536 176.094 -0.031 0.000 1.048 106 V CA -0.099 62.189 62.300 -0.020 0.000 0.997 106 V CB 1.073 32.894 31.823 -0.004 0.000 0.987 106 V HN 0.693 nan 8.190 nan 0.000 0.477 107 N N 3.603 122.271 118.700 -0.053 0.000 2.357 107 N HA 0.489 5.229 4.740 0.000 0.000 0.284 107 N C -1.262 174.225 175.510 -0.039 0.000 1.236 107 N CA -0.919 52.104 53.050 -0.045 0.000 0.774 107 N CB 2.987 41.435 38.487 -0.066 0.000 1.534 107 N HN 0.513 nan 8.380 nan 0.000 0.478 108 K N 1.339 121.735 120.400 -0.007 0.000 2.244 108 K HA 0.567 4.887 4.320 0.000 0.000 0.260 108 K C -0.736 175.899 176.600 0.058 0.000 0.951 108 K CA -0.431 55.869 56.287 0.022 0.000 0.826 108 K CB 1.869 34.381 32.500 0.020 0.000 1.108 108 K HN 0.408 nan 8.250 nan 0.000 0.433 109 I N 2.938 123.580 120.570 0.120 0.000 2.389 109 I HA 0.291 4.461 4.170 0.000 0.000 0.288 109 I C -0.377 175.924 176.117 0.305 0.000 0.999 109 I CA -0.674 60.745 61.300 0.197 0.000 1.129 109 I CB 1.576 39.681 38.000 0.175 0.000 1.288 109 I HN 0.396 nan 8.210 nan 0.000 0.444 110 K N 5.226 125.756 120.400 0.217 0.000 2.270 110 K HA 0.831 5.151 4.320 0.000 0.000 0.255 110 K C -1.230 175.393 176.600 0.038 0.000 0.936 110 K CA -0.579 55.788 56.287 0.134 0.000 0.809 110 K CB 2.001 34.526 32.500 0.042 0.000 1.131 110 K HN 0.700 nan 8.250 nan 0.000 0.427 111 A N 3.721 126.524 122.820 -0.028 0.000 2.310 111 A HA 0.491 4.811 4.320 0.000 0.000 0.304 111 A C -1.278 176.251 177.584 -0.092 0.000 1.231 111 A CA -0.661 51.167 52.037 -0.348 0.000 0.799 111 A CB 1.078 19.830 19.000 -0.413 0.000 1.162 111 A HN 0.410 nan 8.150 nan 0.000 0.486 112 V N 2.244 122.094 119.914 -0.106 0.000 2.459 112 V HA 0.628 4.748 4.120 0.000 0.000 0.295 112 V C 0.807 176.910 176.094 0.016 0.000 1.029 112 V CA -0.474 61.836 62.300 0.016 0.000 0.874 112 V CB 1.522 33.343 31.823 -0.003 0.000 0.985 112 V HN 1.124 nan 8.190 nan 0.000 0.438 113 A N 3.111 125.984 122.820 0.088 0.000 2.488 113 A HA 0.443 4.763 4.320 0.000 0.000 0.249 113 A C 1.206 178.807 177.584 0.029 0.000 1.083 113 A CA 0.491 52.540 52.037 0.020 0.000 0.768 113 A CB 0.236 19.268 19.000 0.053 0.000 1.017 113 A HN 1.096 nan 8.150 nan 0.000 0.496 114 T N -0.902 113.665 114.554 0.021 0.000 3.060 114 T HA 0.240 4.590 4.350 0.000 0.000 0.249 114 T C 0.710 175.427 174.700 0.028 0.000 1.079 114 T CA 0.756 62.873 62.100 0.028 0.000 1.013 114 T CB -0.490 68.399 68.868 0.035 0.000 0.975 114 T HN 1.048 nan 8.240 nan 0.000 0.518 115 T N -2.182 112.388 114.554 0.027 0.000 2.916 115 T HA 0.771 5.121 4.350 0.000 0.000 0.292 115 T C 1.394 176.114 174.700 0.032 0.000 1.064 115 T CA -0.320 61.797 62.100 0.028 0.000 1.011 115 T CB 1.570 70.455 68.868 0.028 0.000 1.152 115 T HN 0.011 nan 8.240 nan 0.000 0.510 116 A N 0.986 123.825 122.820 0.032 0.000 2.125 116 A HA -0.013 4.307 4.320 0.000 0.000 0.219 116 A C 1.850 179.460 177.584 0.043 0.000 1.156 116 A CA 0.898 52.956 52.037 0.035 0.000 0.671 116 A CB -0.885 18.132 19.000 0.030 0.000 0.794 116 A HN 0.802 nan 8.150 nan 0.000 0.459 117 N N -0.053 118.674 118.700 0.045 0.000 2.461 117 N HA 0.189 4.929 4.740 0.000 0.000 0.188 117 N C 1.114 176.662 175.510 0.063 0.000 1.134 117 N CA 0.956 54.041 53.050 0.058 0.000 0.878 117 N CB 0.025 38.549 38.487 0.062 0.000 0.972 117 N HN 0.620 nan 8.380 nan 0.000 0.456 118 G N -0.234 108.599 108.800 0.054 0.000 2.645 118 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 118 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 118 G C 0.125 174.992 174.900 -0.054 0.000 1.331 118 G CA -0.414 44.724 45.100 0.064 0.000 0.890 118 G HN 0.459 nan 8.290 nan 0.000 0.572 119 G N 0.423 109.076 108.800 -0.246 0.000 2.502 119 G HA2 0.785 4.745 3.960 0.000 0.000 0.305 119 G HA3 0.785 4.745 3.960 0.000 0.000 0.305 119 G C -1.790 172.897 174.900 -0.355 0.000 1.190 119 G CA -0.208 44.455 45.100 -0.728 0.000 0.933 119 G HN 0.745 nan 8.290 nan 0.000 0.503 120 P HA 0.048 nan 4.420 nan 0.000 0.271 120 P C -0.504 176.885 177.300 0.147 0.000 1.244 120 P CA -0.591 62.526 63.100 0.030 0.000 0.793 120 P CB 0.720 32.451 31.700 0.051 0.000 0.984 121 N N -0.340 118.579 118.700 0.366 0.000 2.492 121 N HA 0.173 4.913 4.740 0.000 0.000 0.262 121 N C -0.543 175.298 175.510 0.552 0.000 1.202 121 N CA 0.061 53.376 53.050 0.442 0.000 0.926 121 N CB 0.008 38.670 38.487 0.292 0.000 1.078 121 N HN 0.127 nan 8.380 nan 0.000 0.454 122 V N 1.759 122.059 119.914 0.644 0.000 2.444 122 V HA 0.094 4.214 4.120 0.000 0.000 0.294 122 V C 0.949 177.391 176.094 0.581 0.000 1.022 122 V CA -0.670 62.006 62.300 0.627 0.000 0.850 122 V CB 1.742 33.924 31.823 0.598 0.000 0.992 122 V HN 0.610 nan 8.190 nan 0.000 0.426 123 D N 3.708 124.359 120.400 0.417 0.000 2.120 123 D HA 0.051 4.691 4.640 0.000 0.000 0.202 123 D C 0.626 177.062 176.300 0.227 0.000 0.972 123 D CA 1.390 55.445 54.000 0.092 0.000 0.837 123 D CB 0.468 41.023 40.800 -0.408 0.000 0.989 123 D HN 0.754 nan 8.370 nan 0.000 0.469 124 K N -1.123 119.452 120.400 0.292 0.000 2.772 124 K HA 0.304 4.624 4.320 0.000 0.000 0.292 124 K C -1.218 175.457 176.600 0.125 0.000 1.049 124 K CA -0.955 55.506 56.287 0.290 0.000 0.846 124 K CB 0.565 33.159 32.500 0.156 0.000 1.514 124 K HN 0.061 nan 8.250 nan 0.000 0.373 125 I N -1.648 118.842 120.570 -0.132 0.000 2.797 125 I HA 0.684 4.854 4.170 0.000 0.000 0.307 125 I C -1.184 174.908 176.117 -0.043 0.000 1.033 125 I CA -0.685 60.461 61.300 -0.256 0.000 1.071 125 I CB 2.601 40.169 38.000 -0.721 0.000 1.255 125 I HN 0.608 nan 8.210 nan 0.000 0.445 126 T N 5.920 120.474 114.554 0.000 0.000 2.921 126 T HA 0.740 5.090 4.350 0.000 0.000 0.297 126 T C -0.535 174.209 174.700 0.074 0.000 1.013 126 T CA -0.553 61.582 62.100 0.058 0.000 0.990 126 T CB 1.688 70.575 68.868 0.031 0.000 1.023 126 T HN 0.751 nan 8.240 nan 0.000 0.447 127 L N 0.000 121.303 121.223 0.134 0.000 2.949 127 L HA 0.000 4.340 4.340 0.000 0.000 0.249 127 L CA 0.000 54.923 54.840 0.139 0.000 0.813 127 L CB 0.000 42.118 42.059 0.098 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502