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 3dku_1_H DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 F N 1.880 121.834 119.950 0.008 0.000 2.495 2 F HA 0.675 5.201 4.527 -0.001 0.000 0.365 2 F C -0.741 175.072 175.800 0.021 0.000 1.090 2 F CA 0.505 58.509 58.000 0.007 0.000 1.235 2 F CB 0.448 39.447 39.000 -0.002 0.000 1.119 2 F HN 0.372 nan 8.300 nan 0.000 0.562 3 K N 7.618 127.505 120.400 -0.856 0.000 2.565 3 K HA 0.341 4.661 4.320 -0.001 0.000 0.249 3 K C -2.615 173.541 176.600 -0.741 0.000 0.958 3 K CA -1.807 54.092 56.287 -0.646 0.000 0.806 3 K CB 1.783 34.144 32.500 -0.232 0.000 1.194 3 K HN 0.404 nan 8.250 nan 0.000 0.434 4 P HA 0.092 nan 4.420 nan 0.000 0.274 4 P C -0.843 176.496 177.300 0.065 0.000 1.237 4 P CA -0.242 62.711 63.100 -0.245 0.000 0.793 4 P CB 0.589 32.284 31.700 -0.009 0.000 0.977 5 H N -0.450 118.557 119.070 -0.106 0.000 2.767 5 H HA 0.240 4.795 4.556 -0.001 0.000 0.316 5 H C -0.221 175.272 175.328 0.276 0.000 1.059 5 H CA -0.926 55.181 56.048 0.099 0.000 1.461 5 H CB 0.837 30.646 29.762 0.078 0.000 1.475 5 H HN 0.084 nan 8.280 nan 0.000 0.531 6 V N 4.850 124.992 119.914 0.380 0.000 2.350 6 V HA 0.116 4.236 4.120 -0.001 0.000 0.276 6 V C 0.607 176.899 176.094 0.331 0.000 1.028 6 V CA -0.496 62.023 62.300 0.365 0.000 0.860 6 V CB 0.970 32.948 31.823 0.259 0.000 0.990 6 V HN 0.864 nan 8.190 nan 0.000 0.453 7 T N 2.138 116.893 114.554 0.335 0.000 2.938 7 T HA 0.872 5.222 4.350 -0.001 0.000 0.285 7 T C -0.392 174.476 174.700 0.280 0.000 1.028 7 T CA -0.795 61.406 62.100 0.169 0.000 1.005 7 T CB 2.053 70.912 68.868 -0.015 0.000 1.157 7 T HN 0.826 nan 8.240 nan 0.000 0.550 8 V N -2.531 117.519 119.914 0.226 0.000 2.733 8 V HA 0.938 5.058 4.120 -0.001 0.000 0.306 8 V C -0.586 175.671 176.094 0.272 0.000 1.084 8 V CA -1.197 61.316 62.300 0.355 0.000 0.905 8 V CB 0.879 32.931 31.823 0.382 0.000 1.010 8 V HN 1.487 nan 8.190 nan 0.000 0.424 9 A N 2.737 125.743 122.820 0.311 0.000 2.423 9 A HA 0.909 5.229 4.320 -0.001 0.000 0.304 9 A C -0.651 177.118 177.584 0.307 0.000 1.104 9 A CA -0.543 51.623 52.037 0.214 0.000 0.757 9 A CB 1.986 21.046 19.000 0.101 0.000 1.313 9 A HN 1.251 nan 8.150 nan 0.000 0.423 10 C N 1.386 120.821 119.300 0.226 0.000 2.322 10 C HA 0.537 4.997 4.460 -0.001 0.000 0.324 10 C C 0.058 175.162 174.990 0.190 0.000 1.249 10 C CA -0.630 58.541 59.018 0.255 0.000 1.453 10 C CB 0.473 28.339 27.740 0.209 0.000 2.145 10 C HN 0.592 nan 8.230 nan 0.000 0.466 11 V N 4.948 125.000 119.914 0.231 0.000 2.387 11 V HA 0.192 4.312 4.120 -0.001 0.000 0.260 11 V C 0.192 176.433 176.094 0.246 0.000 1.054 11 V CA 0.114 62.543 62.300 0.214 0.000 0.967 11 V CB 0.726 32.690 31.823 0.235 0.000 1.036 11 V HN 0.681 nan 8.190 nan 0.000 0.481 12 V N 5.938 125.974 119.914 0.204 0.000 2.328 12 V HA 0.384 4.504 4.120 -0.001 0.000 0.278 12 V C -0.077 176.145 176.094 0.213 0.000 1.021 12 V CA -0.446 61.968 62.300 0.189 0.000 0.838 12 V CB 1.100 32.965 31.823 0.071 0.000 0.999 12 V HN 0.853 nan 8.190 nan 0.000 0.447 13 H N 4.171 123.294 119.070 0.088 0.000 2.538 13 H HA 0.825 5.381 4.556 -0.001 0.000 0.353 13 H C -0.826 174.517 175.328 0.025 0.000 1.109 13 H CA -0.307 55.668 56.048 -0.123 0.000 1.192 13 H CB 2.182 31.720 29.762 -0.373 0.000 1.555 13 H HN 0.703 nan 8.280 nan 0.000 0.518 14 A N 3.868 126.376 122.820 -0.521 0.000 2.491 14 A HA 0.321 4.641 4.320 -0.001 0.000 0.293 14 A C -0.488 176.728 177.584 -0.615 0.000 1.047 14 A CA -0.555 51.210 52.037 -0.453 0.000 0.735 14 A CB 0.693 19.422 19.000 -0.450 0.000 1.281 14 A HN 0.930 nan 8.150 nan 0.000 0.398 15 E N 1.365 121.319 120.200 -0.409 0.000 2.222 15 E HA -0.212 4.137 4.350 -0.001 0.000 0.189 15 E C 1.024 177.446 176.600 -0.297 0.000 1.415 15 E CA 1.118 57.346 56.400 -0.286 0.000 0.689 15 E CB -1.626 27.915 29.700 -0.265 0.000 1.107 15 E HN 2.422 nan 8.360 nan 0.000 0.350 16 G N 0.438 109.066 108.800 -0.287 0.000 2.244 16 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.274 16 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.274 16 G C 0.163 174.948 174.900 -0.192 0.000 1.002 16 G CA 1.364 46.393 45.100 -0.118 0.000 0.740 16 G HN 0.379 nan 8.290 nan 0.000 0.516 17 K N -1.355 118.786 120.400 -0.431 0.000 2.477 17 K HA 0.745 5.065 4.320 -0.001 0.000 0.255 17 K C -0.978 175.494 176.600 -0.213 0.000 0.952 17 K CA -0.924 55.261 56.287 -0.170 0.000 0.826 17 K CB 1.311 33.792 32.500 -0.033 0.000 1.331 17 K HN -0.011 nan 8.250 nan 0.000 0.437 18 F N 2.165 122.207 119.950 0.153 0.000 2.495 18 F HA 0.413 4.940 4.527 -0.001 0.000 0.327 18 F C -0.430 175.294 175.800 -0.126 0.000 1.103 18 F CA -1.023 57.017 58.000 0.066 0.000 0.949 18 F CB 1.326 40.304 39.000 -0.037 0.000 1.142 18 F HN 0.210 nan 8.300 nan 0.000 0.457 19 L N 3.894 124.954 121.223 -0.272 0.000 2.319 19 L HA 0.653 4.993 4.340 -0.001 0.000 0.280 19 L C -0.877 175.819 176.870 -0.291 0.000 1.099 19 L CA -0.111 54.273 54.840 -0.759 0.000 0.828 19 L CB 0.780 42.178 42.059 -1.101 0.000 1.150 19 L HN 0.433 nan 8.230 nan 0.000 0.442 20 V N 5.601 125.376 119.914 -0.232 0.000 2.808 20 V HA 0.556 4.676 4.120 -0.001 0.000 0.308 20 V C -0.943 175.245 176.094 0.157 0.000 1.099 20 V CA -0.518 61.782 62.300 -0.001 0.000 0.920 20 V CB 2.598 34.428 31.823 0.011 0.000 1.014 20 V HN 0.647 nan 8.190 nan 0.000 0.425 21 V N 2.001 122.007 119.914 0.154 0.000 2.555 21 V HA 0.691 4.811 4.120 -0.001 0.000 0.302 21 V C -0.346 175.670 176.094 -0.130 0.000 1.038 21 V CA -0.543 61.779 62.300 0.037 0.000 0.887 21 V CB 1.789 33.576 31.823 -0.060 0.000 0.991 21 V HN 0.918 nan 8.190 nan 0.000 0.434 22 E N 2.870 122.752 120.200 -0.530 0.000 2.227 22 E HA 0.462 4.812 4.350 -0.001 0.000 0.282 22 E C -0.761 175.537 176.600 -0.504 0.000 1.015 22 E CA -0.278 55.537 56.400 -0.976 0.000 0.823 22 E CB 1.490 30.201 29.700 -1.648 0.000 1.081 22 E HN 0.919 nan 8.360 nan 0.000 0.396 23 E N 1.529 121.491 120.200 -0.397 0.000 2.369 23 E HA 0.365 4.715 4.350 -0.001 0.000 0.270 23 E C -1.491 174.995 176.600 -0.190 0.000 0.909 23 E CA -0.697 55.569 56.400 -0.224 0.000 0.775 23 E CB 1.947 31.570 29.700 -0.130 0.000 1.270 23 E HN 0.285 nan 8.360 nan 0.000 0.445 24 T N 2.974 117.454 114.554 -0.123 0.000 2.963 24 T HA 0.210 4.559 4.350 -0.001 0.000 0.343 24 T C 0.401 175.073 174.700 -0.046 0.000 1.146 24 T CA -0.379 61.668 62.100 -0.089 0.000 1.016 24 T CB 0.586 69.407 68.868 -0.079 0.000 1.046 24 T HN 0.389 nan 8.240 nan 0.000 0.496 25 I N 2.994 123.546 120.570 -0.029 0.000 2.494 25 I HA 0.253 4.423 4.170 -0.001 0.000 0.250 25 I C 0.185 176.308 176.117 0.011 0.000 1.112 25 I CA 0.670 61.971 61.300 0.002 0.000 1.438 25 I CB 0.133 38.147 38.000 0.023 0.000 1.111 25 I HN 0.737 nan 8.210 nan 0.000 0.431 26 N N -0.982 117.723 118.700 0.007 0.000 2.600 26 N HA 0.356 5.096 4.740 -0.001 0.000 0.272 26 N C 0.460 175.973 175.510 0.004 0.000 1.095 26 N CA -0.101 52.954 53.050 0.008 0.000 0.993 26 N CB 0.893 39.390 38.487 0.018 0.000 1.603 26 N HN 0.206 nan 8.380 nan 0.000 0.526 27 G N 1.465 110.264 108.800 -0.001 0.000 2.418 27 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.259 27 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.259 27 G C -0.355 174.543 174.900 -0.004 0.000 0.989 27 G CA 1.602 46.701 45.100 -0.001 0.000 0.646 27 G HN 0.800 nan 8.290 nan 0.000 0.570 28 K N -0.071 120.326 120.400 -0.006 0.000 2.267 28 K HA 0.756 5.075 4.320 -0.001 0.000 0.246 28 K C -0.297 176.282 176.600 -0.035 0.000 0.954 28 K CA -0.343 55.939 56.287 -0.008 0.000 0.824 28 K CB 2.223 34.728 32.500 0.010 0.000 1.167 28 K HN 0.398 nan 8.250 nan 0.000 0.431 29 A N 3.058 125.852 122.820 -0.044 0.000 2.294 29 A HA 0.404 4.724 4.320 -0.001 0.000 0.316 29 A C -0.821 176.698 177.584 -0.109 0.000 1.359 29 A CA -0.572 51.393 52.037 -0.120 0.000 0.956 29 A CB -0.215 18.709 19.000 -0.125 0.000 1.155 29 A HN 0.362 nan 8.150 nan 0.000 0.544 30 L N 1.599 122.732 121.223 -0.151 0.000 2.334 30 L HA 0.611 4.951 4.340 -0.001 0.000 0.273 30 L C -0.379 176.390 176.870 -0.168 0.000 1.013 30 L CA -0.855 53.950 54.840 -0.057 0.000 0.816 30 L CB 0.923 42.979 42.059 -0.004 0.000 1.278 30 L HN 0.808 nan 8.230 nan 0.000 0.431 31 W N 1.525 122.802 121.300 -0.037 0.000 2.485 31 W HA 0.634 5.294 4.660 -0.000 0.000 0.364 31 W C 0.330 176.810 176.519 -0.065 0.000 1.171 31 W CA -0.032 57.282 57.345 -0.052 0.000 1.304 31 W CB 1.006 30.432 29.460 -0.057 0.000 1.335 31 W HN 0.446 nan 8.180 nan 0.000 0.643 32 N N -0.205 118.605 118.700 0.183 0.000 2.935 32 N HA 0.125 4.864 4.740 -0.001 0.000 0.248 32 N C -1.488 174.040 175.510 0.030 0.000 1.276 32 N CA -0.774 52.309 53.050 0.054 0.000 0.906 32 N CB 1.108 39.599 38.487 0.006 0.000 1.564 32 N HN 0.407 nan 8.380 nan 0.000 0.500 33 Q N 0.984 120.778 119.800 -0.010 0.000 2.428 33 Q HA 0.254 4.594 4.340 -0.001 0.000 0.276 33 Q C -2.105 173.897 176.000 0.003 0.000 1.059 33 Q CA -0.401 55.398 55.803 -0.006 0.000 0.923 33 Q CB -0.009 28.728 28.738 -0.001 0.000 1.283 33 Q HN 0.357 nan 8.270 nan 0.000 0.447 34 P HA 0.103 nan 4.420 nan 0.000 0.263 34 P C -1.340 175.989 177.300 0.048 0.000 1.195 34 P CA 0.535 63.644 63.100 0.014 0.000 0.762 34 P CB 0.696 32.405 31.700 0.015 0.000 0.799 35 A N 2.649 125.494 122.820 0.041 0.000 2.493 35 A HA 0.939 5.258 4.320 -0.001 0.000 0.300 35 A C -0.458 177.153 177.584 0.045 0.000 1.152 35 A CA -0.115 51.952 52.037 0.051 0.000 0.643 35 A CB 1.326 20.333 19.000 0.012 0.000 1.316 35 A HN 0.740 nan 8.150 nan 0.000 0.469 36 G N -1.180 107.633 108.800 0.022 0.000 2.361 36 G HA2 0.428 4.387 3.960 -0.001 0.000 0.305 36 G HA3 0.428 4.387 3.960 -0.001 0.000 0.305 36 G C -1.355 173.564 174.900 0.032 0.000 1.367 36 G CA -0.858 44.263 45.100 0.036 0.000 0.951 36 G HN 1.067 nan 8.290 nan 0.000 0.615 37 H N -0.195 118.954 119.070 0.131 0.000 2.683 37 H HA 0.311 4.867 4.556 -0.000 0.000 0.339 37 H C 0.681 176.074 175.328 0.108 0.000 1.081 37 H CA -0.289 55.841 56.048 0.138 0.000 1.432 37 H CB 1.853 31.673 29.762 0.098 0.000 1.462 37 H HN 0.473 nan 8.280 nan 0.000 0.557 38 L N 2.927 124.274 121.223 0.207 0.000 2.559 38 L HA -0.065 4.275 4.340 -0.001 0.000 0.282 38 L C 0.316 177.254 176.870 0.114 0.000 1.232 38 L CA 0.724 55.647 54.840 0.138 0.000 0.885 38 L CB 0.101 42.227 42.059 0.112 0.000 1.131 38 L HN 0.663 nan 8.230 nan 0.000 0.498 39 E N 2.460 122.710 120.200 0.083 0.000 2.303 39 E HA 0.704 5.054 4.350 -0.001 0.000 0.254 39 E C -0.623 176.003 176.600 0.043 0.000 0.979 39 E CA -0.949 55.485 56.400 0.056 0.000 0.843 39 E CB 1.150 30.879 29.700 0.049 0.000 1.245 39 E HN 0.865 nan 8.360 nan 0.000 0.413 40 A N 1.320 124.153 122.820 0.022 0.000 2.520 40 A HA 0.051 4.370 4.320 -0.001 0.000 0.235 40 A C -0.469 177.117 177.584 0.002 0.000 1.065 40 A CA 0.307 52.350 52.037 0.010 0.000 0.764 40 A CB -0.561 18.433 19.000 -0.009 0.000 1.002 40 A HN 0.813 nan 8.150 nan 0.000 0.502 41 D N -0.021 120.377 120.400 -0.004 0.000 3.028 41 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 41 D C 0.058 176.352 176.300 -0.011 0.000 1.273 41 D CA 1.528 55.502 54.000 -0.042 0.000 0.678 41 D CB -0.859 39.830 40.800 -0.186 0.000 0.910 41 D HN 0.753 nan 8.370 nan 0.000 0.390 42 E N -0.448 119.820 120.200 0.115 0.000 2.331 42 E HA 0.442 4.792 4.350 -0.001 0.000 0.275 42 E C -0.956 175.771 176.600 0.211 0.000 0.895 42 E CA -0.912 55.577 56.400 0.148 0.000 0.753 42 E CB 1.823 31.566 29.700 0.071 0.000 1.216 42 E HN 0.097 nan 8.360 nan 0.000 0.434 43 T N 2.905 117.593 114.554 0.224 0.000 2.868 43 T HA 0.202 4.552 4.350 -0.001 0.000 0.292 43 T C 1.544 176.239 174.700 -0.008 0.000 1.028 43 T CA -0.243 61.915 62.100 0.096 0.000 1.059 43 T CB 0.539 69.450 68.868 0.073 0.000 0.991 43 T HN 0.494 nan 8.240 nan 0.000 0.531 44 L N 2.673 123.844 121.223 -0.086 0.000 2.046 44 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 44 L C 2.747 179.527 176.870 -0.150 0.000 1.077 44 L CA 1.270 56.050 54.840 -0.099 0.000 0.747 44 L CB -0.733 41.202 42.059 -0.207 0.000 0.896 44 L HN 0.653 nan 8.230 nan 0.000 0.432 45 V N -2.963 116.805 119.914 -0.244 0.000 2.427 45 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 45 V C 2.041 177.981 176.094 -0.257 0.000 1.051 45 V CA 1.593 63.630 62.300 -0.439 0.000 1.048 45 V CB -0.733 30.895 31.823 -0.324 0.000 0.666 45 V HN 0.416 nan 8.190 nan 0.000 0.456 46 E N 1.073 121.204 120.200 -0.116 0.000 2.110 46 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 46 E C 2.344 178.927 176.600 -0.029 0.000 0.988 46 E CA 1.508 57.880 56.400 -0.046 0.000 0.804 46 E CB -0.391 29.322 29.700 0.022 0.000 0.745 46 E HN 0.746 nan 8.360 nan 0.000 0.458 47 A N 0.947 123.752 122.820 -0.024 0.000 1.929 47 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 47 A C 2.308 179.909 177.584 0.028 0.000 1.176 47 A CA 1.296 53.348 52.037 0.025 0.000 0.628 47 A CB -0.418 18.614 19.000 0.053 0.000 0.816 47 A HN 0.289 nan 8.150 nan 0.000 0.444 48 A N -0.016 122.774 122.820 -0.050 0.000 1.898 48 A HA 0.194 4.514 4.320 -0.001 0.000 0.216 48 A C 2.466 180.055 177.584 0.009 0.000 1.181 48 A CA 1.973 53.996 52.037 -0.024 0.000 0.620 48 A CB -0.887 17.952 19.000 -0.269 0.000 0.819 48 A HN 0.938 nan 8.150 nan 0.000 0.442 49 A N -0.365 122.436 122.820 -0.031 0.000 1.872 49 A HA -0.103 4.216 4.320 -0.001 0.000 0.214 49 A C 2.245 179.898 177.584 0.114 0.000 1.187 49 A CA 1.518 53.575 52.037 0.034 0.000 0.614 49 A CB -0.531 18.464 19.000 -0.008 0.000 0.826 49 A HN 0.530 nan 8.150 nan 0.000 0.442 50 R N -0.330 120.224 120.500 0.090 0.000 2.103 50 R HA -0.234 4.106 4.340 -0.001 0.000 0.242 50 R C 1.976 178.400 176.300 0.207 0.000 1.142 50 R CA 2.097 58.285 56.100 0.146 0.000 0.960 50 R CB -0.221 30.136 30.300 0.095 0.000 0.858 50 R HN 0.524 nan 8.270 nan 0.000 0.439 51 E N 0.363 120.652 120.200 0.148 0.000 2.158 51 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 51 E C 1.894 178.571 176.600 0.129 0.000 0.982 51 E CA 0.521 57.002 56.400 0.136 0.000 0.823 51 E CB -0.106 29.664 29.700 0.116 0.000 0.766 51 E HN 0.307 nan 8.360 nan 0.000 0.468 52 L N 0.117 121.425 121.223 0.143 0.000 2.093 52 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 52 L C 2.075 179.030 176.870 0.141 0.000 1.085 52 L CA 1.399 56.311 54.840 0.120 0.000 0.755 52 L CB -0.503 41.635 42.059 0.132 0.000 0.904 52 L HN 0.496 nan 8.230 nan 0.000 0.435 53 W N 1.359 122.687 121.300 0.046 0.000 2.355 53 W HA -0.246 4.413 4.660 -0.001 0.000 0.309 53 W C 2.014 178.590 176.519 0.095 0.000 1.206 53 W CA 1.738 59.129 57.345 0.077 0.000 1.284 53 W CB -0.101 29.416 29.460 0.095 0.000 1.145 53 W HN 0.262 nan 8.180 nan 0.000 0.502 54 E N -0.005 120.274 120.200 0.132 0.000 2.107 54 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 54 E C 1.831 178.369 176.600 -0.103 0.000 0.982 54 E CA 1.314 57.742 56.400 0.047 0.000 0.809 54 E CB -0.214 29.573 29.700 0.146 0.000 0.756 54 E HN 0.381 nan 8.360 nan 0.000 0.459 55 E N -0.810 119.334 120.200 -0.093 0.000 2.447 55 E HA -0.034 4.315 4.350 -0.001 0.000 0.195 55 E C 1.499 177.978 176.600 -0.202 0.000 1.028 55 E CA 1.166 57.494 56.400 -0.121 0.000 0.876 55 E CB 0.570 30.235 29.700 -0.058 0.000 0.885 55 E HN 0.243 nan 8.360 nan 0.000 0.500 56 T N -5.419 108.965 114.554 -0.283 0.000 3.154 56 T HA 0.235 4.585 4.350 -0.001 0.000 0.258 56 T C 1.531 175.976 174.700 -0.425 0.000 0.899 56 T CA 0.558 62.493 62.100 -0.275 0.000 0.908 56 T CB 0.696 69.467 68.868 -0.161 0.000 1.260 56 T HN 0.139 nan 8.240 nan 0.000 0.521 57 G N 2.525 110.932 108.800 -0.655 0.000 2.179 57 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.260 57 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.260 57 G C 0.159 174.784 174.900 -0.458 0.000 0.977 57 G CA 0.275 44.735 45.100 -1.068 0.000 0.641 57 G HN 1.308 nan 8.290 nan 0.000 0.533 58 I N -0.779 119.730 120.570 -0.101 0.000 2.440 58 I HA 0.792 4.962 4.170 -0.001 0.000 0.294 58 I C 0.022 176.361 176.117 0.369 0.000 0.995 58 I CA -0.372 61.021 61.300 0.155 0.000 1.306 58 I CB 2.005 40.092 38.000 0.144 0.000 1.407 58 I HN 0.111 nan 8.210 nan 0.000 0.501 59 S N 5.523 121.475 115.700 0.421 0.000 2.498 59 S HA 0.835 5.305 4.470 -0.001 0.000 0.324 59 S C -0.579 174.131 174.600 0.184 0.000 1.071 59 S CA -0.109 58.306 58.200 0.359 0.000 1.113 59 S CB 0.382 63.750 63.200 0.280 0.000 0.976 59 S HN 1.080 nan 8.310 nan 0.000 0.462 60 A N 4.617 127.524 122.820 0.146 0.000 2.594 60 A HA 0.592 4.912 4.320 -0.001 0.000 0.296 60 A C -1.256 176.366 177.584 0.063 0.000 1.061 60 A CA -0.784 51.314 52.037 0.101 0.000 0.689 60 A CB 1.260 20.334 19.000 0.124 0.000 1.280 60 A HN 0.626 nan 8.150 nan 0.000 0.406 61 Q N 1.945 121.764 119.800 0.033 0.000 2.259 61 Q HA 0.384 4.723 4.340 -0.001 0.000 0.249 61 Q C -2.304 173.698 176.000 0.003 0.000 0.914 61 Q CA -1.677 54.121 55.803 -0.008 0.000 0.904 61 Q CB 1.278 30.002 28.738 -0.023 0.000 1.213 61 Q HN 0.547 nan 8.270 nan 0.000 0.428 62 P HA -0.024 nan 4.420 nan 0.000 0.264 62 P C -0.392 176.920 177.300 0.021 0.000 1.193 62 P CA 0.458 63.571 63.100 0.022 0.000 0.763 62 P CB 0.651 32.255 31.700 -0.160 0.000 0.810 63 Q N 1.423 121.249 119.800 0.043 0.000 2.373 63 Q HA 0.046 4.386 4.340 -0.001 0.000 0.210 63 Q C 0.008 175.714 176.000 -0.490 0.000 0.913 63 Q CA 0.789 56.477 55.803 -0.193 0.000 0.911 63 Q CB 0.124 28.791 28.738 -0.120 0.000 1.040 63 Q HN 0.680 nan 8.270 nan 0.000 0.521 64 H N -1.923 117.305 119.070 0.264 0.000 3.017 64 H HA 0.370 4.926 4.556 -0.001 0.000 0.346 64 H C -1.912 173.685 175.328 0.449 0.000 1.286 64 H CA -0.876 55.344 56.048 0.286 0.000 1.120 64 H CB 1.532 31.392 29.762 0.163 0.000 1.860 64 H HN -0.022 nan 8.280 nan 0.000 0.542 65 F N 2.006 122.166 119.950 0.350 0.000 2.458 65 F HA 0.465 4.992 4.527 -0.000 0.000 0.336 65 F C -0.369 175.500 175.800 0.115 0.000 1.114 65 F CA -0.730 57.405 58.000 0.225 0.000 0.987 65 F CB 0.524 39.666 39.000 0.236 0.000 1.130 65 F HN 0.541 nan 8.300 nan 0.000 0.458 66 I N 3.838 124.068 120.570 -0.568 0.000 2.681 66 I HA 0.182 4.352 4.170 -0.001 0.000 0.247 66 I C 0.219 175.922 176.117 -0.690 0.000 1.091 66 I CA 0.207 61.227 61.300 -0.466 0.000 1.442 66 I CB 0.012 37.902 38.000 -0.183 0.000 1.219 66 I HN 0.640 nan 8.210 nan 0.000 0.451 67 R N -0.354 119.564 120.500 -0.970 0.000 2.832 67 R HA 0.398 4.738 4.340 -0.001 0.000 0.283 67 R C -1.255 174.749 176.300 -0.495 0.000 0.998 67 R CA -0.816 54.788 56.100 -0.827 0.000 0.843 67 R CB 1.212 31.262 30.300 -0.417 0.000 1.332 67 R HN -0.112 nan 8.270 nan 0.000 0.490 68 M N 1.399 120.793 119.600 -0.344 0.000 2.363 68 M HA 0.406 4.886 4.480 -0.001 0.000 0.343 68 M C -1.383 174.678 176.300 -0.398 0.000 1.165 68 M CA -0.683 54.345 55.300 -0.454 0.000 1.046 68 M CB 1.379 33.493 32.600 -0.811 0.000 1.648 68 M HN 0.766 nan 8.290 nan 0.000 0.452 69 H N 2.214 121.182 119.070 -0.170 0.000 2.466 69 H HA 0.296 4.851 4.556 -0.001 0.000 0.338 69 H C -1.001 174.362 175.328 0.058 0.000 1.091 69 H CA -0.377 55.632 56.048 -0.065 0.000 1.207 69 H CB 1.571 31.281 29.762 -0.087 0.000 1.466 69 H HN 0.560 nan 8.280 nan 0.000 0.493 70 Q N 4.934 124.851 119.800 0.196 0.000 2.303 70 Q HA 0.263 4.602 4.340 -0.001 0.000 0.257 70 Q C -1.354 174.887 176.000 0.401 0.000 0.941 70 Q CA -0.836 55.126 55.803 0.264 0.000 0.931 70 Q CB 1.067 29.895 28.738 0.150 0.000 1.215 70 Q HN 0.695 nan 8.270 nan 0.000 0.437 71 W N 4.359 125.753 121.300 0.156 0.000 3.075 71 W HA 0.568 5.228 4.660 0.000 0.000 0.334 71 W C -2.302 174.308 176.519 0.153 0.000 1.243 71 W CA -1.377 56.052 57.345 0.140 0.000 1.170 71 W CB 0.257 29.792 29.460 0.124 0.000 1.452 71 W HN 0.468 nan 8.180 nan 0.000 0.572 72 I N 2.786 123.333 120.570 -0.038 0.000 2.336 72 I HA 0.511 4.680 4.170 -0.001 0.000 0.292 72 I C 0.827 176.627 176.117 -0.528 0.000 0.991 72 I CA -0.542 60.574 61.300 -0.308 0.000 1.227 72 I CB 1.521 39.449 38.000 -0.121 0.000 1.366 72 I HN 0.557 nan 8.210 nan 0.000 0.466 73 A N 7.803 130.127 122.820 -0.826 0.000 2.313 73 A HA 0.466 4.785 4.320 -0.001 0.000 0.261 73 A C -1.742 175.709 177.584 -0.222 0.000 1.090 73 A CA -1.114 50.450 52.037 -0.789 0.000 0.807 73 A CB -0.269 18.404 19.000 -0.544 0.000 1.055 73 A HN 0.595 nan 8.150 nan 0.000 0.492 74 P HA -0.101 nan 4.420 nan 0.000 0.221 74 P C 0.197 177.489 177.300 -0.015 0.000 1.145 74 P CA 1.444 64.564 63.100 0.033 0.000 0.795 74 P CB 0.040 31.797 31.700 0.095 0.000 0.775 75 D N -1.138 119.234 120.400 -0.046 0.000 2.587 75 D HA 0.032 4.671 4.640 -0.001 0.000 0.233 75 D C 0.238 176.469 176.300 -0.114 0.000 1.213 75 D CA -0.374 53.593 54.000 -0.055 0.000 0.827 75 D CB -0.147 40.635 40.800 -0.030 0.000 1.006 75 D HN -0.123 nan 8.370 nan 0.000 0.490 76 K N -0.721 119.593 120.400 -0.143 0.000 3.426 76 K HA -0.136 4.184 4.320 -0.001 0.000 0.315 76 K C -0.181 176.253 176.600 -0.276 0.000 1.293 76 K CA 0.812 56.998 56.287 -0.168 0.000 0.955 76 K CB -3.066 29.373 32.500 -0.102 0.000 1.238 76 K HN 0.394 nan 8.250 nan 0.000 0.441 77 T N 3.691 118.004 114.554 -0.401 0.000 2.817 77 T HA 0.227 4.577 4.350 -0.001 0.000 0.295 77 T C -2.142 172.026 174.700 -0.886 0.000 0.958 77 T CA -0.795 60.869 62.100 -0.727 0.000 1.157 77 T CB 1.008 69.349 68.868 -0.879 0.000 0.898 77 T HN 0.017 nan 8.240 nan 0.000 0.536 78 P HA 0.432 nan 4.420 nan 0.000 0.293 78 P C -1.082 175.901 177.300 -0.528 0.000 1.313 78 P CA -0.624 62.200 63.100 -0.461 0.000 0.787 78 P CB 0.369 32.024 31.700 -0.074 0.000 0.910 79 F N 3.184 123.010 119.950 -0.206 0.000 2.458 79 F HA 0.341 4.868 4.527 -0.000 0.000 0.336 79 F C 0.126 176.027 175.800 0.169 0.000 1.114 79 F CA -0.912 57.086 58.000 -0.003 0.000 0.987 79 F CB 1.492 40.489 39.000 -0.004 0.000 1.130 79 F HN 0.057 nan 8.300 nan 0.000 0.458 80 L N 4.468 125.946 121.223 0.426 0.000 2.262 80 L HA 0.424 4.764 4.340 -0.001 0.000 0.288 80 L C -0.034 177.078 176.870 0.403 0.000 1.035 80 L CA -0.452 54.599 54.840 0.351 0.000 0.820 80 L CB 0.981 43.252 42.059 0.353 0.000 1.204 80 L HN 0.511 nan 8.230 nan 0.000 0.424 81 R N 3.700 124.365 120.500 0.275 0.000 2.320 81 R HA 0.416 4.756 4.340 -0.001 0.000 0.319 81 R C -1.293 175.090 176.300 0.139 0.000 0.969 81 R CA -0.567 55.688 56.100 0.259 0.000 0.857 81 R CB 0.539 30.960 30.300 0.202 0.000 1.160 81 R HN 0.233 nan 8.270 nan 0.000 0.491 82 F N 4.548 124.606 119.950 0.179 0.000 2.424 82 F HA 0.254 4.781 4.527 -0.001 0.000 0.356 82 F C 0.173 175.977 175.800 0.006 0.000 1.110 82 F CA -0.652 57.426 58.000 0.130 0.000 1.161 82 F CB 0.939 40.010 39.000 0.117 0.000 1.115 82 F HN 0.300 nan 8.300 nan 0.000 0.507 83 L N 5.623 126.860 121.223 0.023 0.000 2.287 83 L HA 0.579 4.919 4.340 -0.001 0.000 0.287 83 L C -1.281 175.480 176.870 -0.182 0.000 1.022 83 L CA -0.307 54.517 54.840 -0.027 0.000 0.814 83 L CB 0.053 42.120 42.059 0.013 0.000 1.217 83 L HN 0.356 nan 8.230 nan 0.000 0.420 84 F N 3.170 123.313 119.950 0.321 0.000 2.557 84 F HA 0.842 5.369 4.527 -0.001 0.000 0.336 84 F C 0.366 176.329 175.800 0.272 0.000 1.058 84 F CA -0.612 57.589 58.000 0.335 0.000 0.988 84 F CB 1.726 40.907 39.000 0.301 0.000 1.275 84 F HN 0.525 nan 8.300 nan 0.000 0.488 85 A N 1.715 124.837 122.820 0.503 0.000 2.355 85 A HA 0.863 5.182 4.320 -0.001 0.000 0.317 85 A C -1.168 176.644 177.584 0.380 0.000 1.094 85 A CA -0.515 51.780 52.037 0.430 0.000 0.764 85 A CB 0.674 19.922 19.000 0.412 0.000 1.230 85 A HN 0.681 nan 8.150 nan 0.000 0.448 86 I N 2.112 122.886 120.570 0.341 0.000 2.500 86 I HA 0.267 4.437 4.170 -0.001 0.000 0.286 86 I C -0.645 175.644 176.117 0.287 0.000 1.063 86 I CA -0.434 61.030 61.300 0.273 0.000 1.062 86 I CB 2.003 40.135 38.000 0.220 0.000 1.223 86 I HN 0.529 nan 8.210 nan 0.000 0.435 87 E N 6.829 127.191 120.200 0.270 0.000 2.259 87 E HA 0.510 4.860 4.350 -0.001 0.000 0.281 87 E C -0.813 175.892 176.600 0.175 0.000 1.027 87 E CA -0.387 56.161 56.400 0.246 0.000 0.838 87 E CB 1.814 31.651 29.700 0.230 0.000 1.066 87 E HN 0.446 nan 8.360 nan 0.000 0.401 88 L N 2.485 123.793 121.223 0.143 0.000 2.329 88 L HA 0.255 4.594 4.340 -0.001 0.000 0.279 88 L C 1.626 178.511 176.870 0.024 0.000 1.014 88 L CA -0.798 54.097 54.840 0.092 0.000 0.814 88 L CB 1.310 43.438 42.059 0.116 0.000 1.257 88 L HN 0.342 nan 8.230 nan 0.000 0.424 89 E N 1.265 121.476 120.200 0.018 0.000 2.164 89 E HA -0.199 4.151 4.350 -0.001 0.000 0.206 89 E C 0.030 176.591 176.600 -0.065 0.000 1.032 89 E CA 1.673 58.066 56.400 -0.012 0.000 0.832 89 E CB 0.185 29.882 29.700 -0.004 0.000 0.742 89 E HN 0.589 nan 8.360 nan 0.000 0.460 90 Q N -1.102 118.635 119.800 -0.104 0.000 2.418 90 Q HA 0.389 4.728 4.340 -0.001 0.000 0.282 90 Q C -0.753 175.050 176.000 -0.328 0.000 1.044 90 Q CA -0.611 55.080 55.803 -0.188 0.000 0.813 90 Q CB 2.298 30.956 28.738 -0.133 0.000 1.428 90 Q HN 0.020 nan 8.270 nan 0.000 0.402 91 I N 1.067 121.324 120.570 -0.521 0.000 2.683 91 I HA -0.048 4.122 4.170 -0.001 0.000 0.286 91 I C -0.152 175.633 176.117 -0.555 0.000 1.175 91 I CA 0.229 60.962 61.300 -0.944 0.000 1.429 91 I CB 0.314 37.703 38.000 -1.017 0.000 1.371 91 I HN 0.470 nan 8.210 nan 0.000 0.569 92 C N 7.726 126.765 119.300 -0.434 0.000 2.376 92 C HA 0.478 4.938 4.460 -0.001 0.000 0.335 92 C C -1.885 173.216 174.990 0.185 0.000 1.229 92 C CA -1.213 57.837 59.018 0.053 0.000 1.867 92 C CB 1.075 29.035 27.740 0.366 0.000 2.319 92 C HN 0.533 nan 8.230 nan 0.000 0.515 93 P HA 0.287 nan 4.420 nan 0.000 0.269 93 P C -0.552 176.826 177.300 0.130 0.000 1.215 93 P CA 0.169 63.336 63.100 0.112 0.000 0.780 93 P CB 0.493 32.228 31.700 0.059 0.000 0.898 94 T N 1.166 115.769 114.554 0.083 0.000 2.906 94 T HA 0.507 4.856 4.350 -0.001 0.000 0.295 94 T C -1.496 173.155 174.700 -0.081 0.000 1.061 94 T CA -0.407 61.700 62.100 0.012 0.000 1.000 94 T CB 0.830 69.719 68.868 0.035 0.000 1.103 94 T HN 0.414 nan 8.240 nan 0.000 0.486 95 Q N 3.186 122.859 119.800 -0.211 0.000 3.402 95 Q HA 0.303 4.642 4.340 -0.001 0.000 0.196 95 Q C -2.882 172.761 176.000 -0.595 0.000 0.825 95 Q CA -1.299 54.323 55.803 -0.302 0.000 0.814 95 Q CB 1.456 30.054 28.738 -0.234 0.000 1.454 95 Q HN 0.316 nan 8.270 nan 0.000 0.460 96 P HA 0.042 nan 4.420 nan 0.000 0.268 96 P C -0.719 176.322 177.300 -0.432 0.000 1.205 96 P CA -0.010 62.833 63.100 -0.429 0.000 0.771 96 P CB 0.531 32.099 31.700 -0.220 0.000 0.858 97 H N 1.239 120.176 119.070 -0.222 0.000 2.507 97 H HA 0.378 4.934 4.556 -0.001 0.000 0.281 97 H C -0.687 174.592 175.328 -0.082 0.000 1.160 97 H CA -0.067 55.887 56.048 -0.157 0.000 0.981 97 H CB -0.151 29.485 29.762 -0.210 0.000 1.665 97 H HN 0.413 nan 8.280 nan 0.000 0.554 98 D N -0.814 119.587 120.400 0.001 0.000 2.891 98 D HA 0.048 4.687 4.640 -0.001 0.000 0.224 98 D C 1.036 177.324 176.300 -0.021 0.000 1.321 98 D CA -0.236 53.762 54.000 -0.003 0.000 0.929 98 D CB 1.482 42.269 40.800 -0.020 0.000 1.551 98 D HN -0.020 nan 8.370 nan 0.000 0.574 99 S N 2.774 118.470 115.700 -0.006 0.000 2.383 99 S HA -0.207 4.262 4.470 -0.001 0.000 0.229 99 S C 1.043 175.625 174.600 -0.029 0.000 1.030 99 S CA 2.022 60.214 58.200 -0.014 0.000 1.002 99 S CB -0.145 63.053 63.200 -0.004 0.000 0.829 99 S HN 0.582 nan 8.310 nan 0.000 0.467 100 D N 1.251 121.634 120.400 -0.029 0.000 2.269 100 D HA 0.056 4.695 4.640 -0.001 0.000 0.208 100 D C 0.345 176.600 176.300 -0.075 0.000 0.963 100 D CA 0.194 54.168 54.000 -0.043 0.000 0.864 100 D CB -0.370 40.413 40.800 -0.027 0.000 0.936 100 D HN 0.348 nan 8.370 nan 0.000 0.505 101 I N 2.182 122.704 120.570 -0.080 0.000 2.581 101 I HA -0.028 4.142 4.170 -0.001 0.000 0.285 101 I C 0.536 176.576 176.117 -0.129 0.000 1.129 101 I CA 0.074 61.304 61.300 -0.116 0.000 1.397 101 I CB 0.486 38.416 38.000 -0.116 0.000 1.399 101 I HN -0.168 nan 8.210 nan 0.000 0.537 102 D N 3.983 124.277 120.400 -0.177 0.000 2.249 102 D HA 0.032 4.672 4.640 -0.001 0.000 0.205 102 D C 0.343 176.547 176.300 -0.160 0.000 0.962 102 D CA 0.917 54.814 54.000 -0.170 0.000 0.860 102 D CB 0.400 41.065 40.800 -0.226 0.000 0.955 102 D HN 0.571 nan 8.370 nan 0.000 0.505 103 C N -0.518 118.665 119.300 -0.195 0.000 3.276 103 C HA 0.410 4.869 4.460 -0.001 0.000 0.394 103 C C -1.366 173.583 174.990 -0.069 0.000 1.065 103 C CA -1.148 57.799 59.018 -0.118 0.000 1.159 103 C CB -0.296 27.374 27.740 -0.115 0.000 1.527 103 C HN 0.265 nan 8.230 nan 0.000 0.571 104 C N 3.130 122.443 119.300 0.021 0.000 2.454 104 C HA 0.975 5.435 4.460 -0.001 0.000 0.336 104 C C -0.220 174.843 174.990 0.122 0.000 1.189 104 C CA -0.508 58.526 59.018 0.027 0.000 1.877 104 C CB 1.413 29.090 27.740 -0.105 0.000 2.348 104 C HN 1.012 nan 8.230 nan 0.000 0.508 105 R N 0.061 120.592 120.500 0.051 0.000 2.566 105 R HA 0.380 4.720 4.340 -0.001 0.000 0.271 105 R C -2.332 173.866 176.300 -0.169 0.000 1.071 105 R CA -0.278 55.821 56.100 -0.000 0.000 0.915 105 R CB 0.836 31.117 30.300 -0.031 0.000 1.228 105 R HN 0.825 nan 8.270 nan 0.000 0.449 106 W N 4.690 125.980 121.300 -0.016 0.000 2.416 106 W HA 0.491 5.151 4.660 -0.000 0.000 0.318 106 W C -0.251 176.230 176.519 -0.063 0.000 1.150 106 W CA -0.295 57.027 57.345 -0.038 0.000 1.392 106 W CB 1.417 30.846 29.460 -0.052 0.000 1.311 106 W HN 0.213 nan 8.180 nan 0.000 0.436 107 V N 3.939 123.942 119.914 0.149 0.000 3.102 107 V HA 0.628 4.748 4.120 -0.001 0.000 0.312 107 V C 0.126 176.311 176.094 0.151 0.000 1.135 107 V CA -0.861 61.476 62.300 0.062 0.000 1.022 107 V CB 2.056 33.820 31.823 -0.098 0.000 1.056 107 V HN 0.426 nan 8.190 nan 0.000 0.436 108 S N 3.808 119.573 115.700 0.108 0.000 2.600 108 S HA 0.558 5.027 4.470 -0.001 0.000 0.265 108 S C 1.312 176.025 174.600 0.189 0.000 1.325 108 S CA 0.239 58.550 58.200 0.186 0.000 1.002 108 S CB 1.271 64.531 63.200 0.100 0.000 0.921 108 S HN 1.792 nan 8.310 nan 0.000 0.554 109 A N 1.934 124.916 122.820 0.271 0.000 1.849 109 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 109 A C 2.285 179.851 177.584 -0.030 0.000 1.202 109 A CA 1.736 53.797 52.037 0.040 0.000 0.629 109 A CB -1.291 17.802 19.000 0.155 0.000 0.834 109 A HN 1.006 nan 8.150 nan 0.000 0.447 110 E N 0.208 120.417 120.200 0.015 0.000 2.160 110 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 110 E C 1.758 178.337 176.600 -0.035 0.000 0.991 110 E CA 1.524 57.916 56.400 -0.012 0.000 0.810 110 E CB -0.672 29.031 29.700 0.005 0.000 0.742 110 E HN 0.823 nan 8.360 nan 0.000 0.466 111 E N 0.788 120.968 120.200 -0.033 0.000 2.106 111 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 111 E C 2.309 178.849 176.600 -0.100 0.000 0.984 111 E CA 0.720 57.081 56.400 -0.064 0.000 0.806 111 E CB -0.030 29.630 29.700 -0.067 0.000 0.750 111 E HN 0.318 nan 8.360 nan 0.000 0.458 112 I N 0.874 121.376 120.570 -0.114 0.000 2.252 112 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 112 I C 2.151 178.195 176.117 -0.121 0.000 1.102 112 I CA 0.816 62.029 61.300 -0.145 0.000 1.385 112 I CB -0.069 37.811 38.000 -0.200 0.000 1.064 112 I HN 0.187 nan 8.210 nan 0.000 0.414 113 L N -0.137 121.022 121.223 -0.107 0.000 2.551 113 L HA -0.150 4.189 4.340 -0.001 0.000 0.228 113 L C 2.022 178.852 176.870 -0.066 0.000 1.153 113 L CA 0.610 55.397 54.840 -0.088 0.000 0.851 113 L CB -0.316 41.698 42.059 -0.076 0.000 0.959 113 L HN 0.266 nan 8.230 nan 0.000 0.451 114 Q N -0.196 119.567 119.800 -0.061 0.000 2.396 114 Q HA 0.262 4.602 4.340 -0.001 0.000 0.209 114 Q C 0.628 176.601 176.000 -0.046 0.000 0.906 114 Q CA 0.113 55.888 55.803 -0.047 0.000 0.927 114 Q CB 0.542 29.254 28.738 -0.043 0.000 1.069 114 Q HN 0.365 nan 8.270 nan 0.000 0.523 115 A N -0.328 122.457 122.820 -0.058 0.000 2.366 115 A HA 0.393 4.713 4.320 -0.001 0.000 0.272 115 A C 0.499 178.068 177.584 -0.025 0.000 1.135 115 A CA -0.181 51.826 52.037 -0.049 0.000 0.804 115 A CB 0.676 19.629 19.000 -0.079 0.000 1.064 115 A HN 0.172 nan 8.150 nan 0.000 0.499 116 S N 1.043 116.741 115.700 -0.004 0.000 2.540 116 S HA -0.004 4.466 4.470 -0.001 0.000 0.218 116 S C 0.892 175.514 174.600 0.035 0.000 0.977 116 S CA 0.029 58.235 58.200 0.010 0.000 0.918 116 S CB -0.139 63.067 63.200 0.009 0.000 0.806 116 S HN 0.889 nan 8.310 nan 0.000 0.496 117 N N 1.940 120.680 118.700 0.066 0.000 2.558 117 N HA 0.166 4.906 4.740 -0.001 0.000 0.281 117 N C -0.497 175.107 175.510 0.155 0.000 1.219 117 N CA -0.121 53.000 53.050 0.117 0.000 0.942 117 N CB 0.063 38.653 38.487 0.172 0.000 1.241 117 N HN 0.285 nan 8.380 nan 0.000 0.511 118 L N -0.039 121.237 121.223 0.089 0.000 2.343 118 L HA 0.398 4.738 4.340 -0.001 0.000 0.275 118 L C 1.862 178.757 176.870 0.042 0.000 1.056 118 L CA -0.972 53.914 54.840 0.076 0.000 0.804 118 L CB 1.672 43.739 42.059 0.013 0.000 1.203 118 L HN -0.031 nan 8.230 nan 0.000 0.440 119 R N 0.856 121.377 120.500 0.034 0.000 2.159 119 R HA -0.078 4.262 4.340 -0.001 0.000 0.237 119 R C 0.194 176.515 176.300 0.036 0.000 1.131 119 R CA 1.102 57.222 56.100 0.033 0.000 0.982 119 R CB 0.055 30.368 30.300 0.022 0.000 0.868 119 R HN 0.898 nan 8.270 nan 0.000 0.453 120 S N -3.149 112.526 115.700 -0.042 0.000 2.615 120 S HA 0.294 4.764 4.470 -0.001 0.000 0.268 120 S C -2.595 171.871 174.600 -0.223 0.000 1.146 120 S CA -1.183 56.945 58.200 -0.120 0.000 0.818 120 S CB 1.920 64.970 63.200 -0.249 0.000 1.111 120 S HN -0.219 nan 8.310 nan 0.000 0.465 121 P HA 0.092 nan 4.420 nan 0.000 0.223 121 P C 1.183 178.252 177.300 -0.385 0.000 1.144 121 P CA 0.671 63.610 63.100 -0.268 0.000 0.783 121 P CB -0.102 31.463 31.700 -0.226 0.000 0.771 122 L N -1.714 119.168 121.223 -0.568 0.000 2.217 122 L HA -0.110 4.230 4.340 -0.001 0.000 0.211 122 L C 2.315 178.947 176.870 -0.397 0.000 1.107 122 L CA 0.817 55.299 54.840 -0.597 0.000 0.783 122 L CB -0.735 40.850 42.059 -0.789 0.000 0.919 122 L HN -0.127 nan 8.230 nan 0.000 0.442 123 V N 0.122 119.859 119.914 -0.294 0.000 2.237 123 V HA -0.334 3.786 4.120 -0.001 0.000 0.245 123 V C 2.736 178.702 176.094 -0.213 0.000 1.046 123 V CA 2.044 64.219 62.300 -0.208 0.000 1.007 123 V CB -0.824 30.917 31.823 -0.137 0.000 0.638 123 V HN 0.498 nan 8.190 nan 0.000 0.445 124 A N -1.081 121.620 122.820 -0.198 0.000 1.940 124 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 124 A C 2.256 179.722 177.584 -0.196 0.000 1.176 124 A CA 1.790 53.715 52.037 -0.187 0.000 0.631 124 A CB -0.506 18.405 19.000 -0.148 0.000 0.814 124 A HN 0.528 nan 8.150 nan 0.000 0.446 125 E N 0.247 120.307 120.200 -0.233 0.000 2.153 125 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 125 E C 2.231 178.712 176.600 -0.199 0.000 0.988 125 E CA 1.172 57.434 56.400 -0.231 0.000 0.811 125 E CB -0.117 29.384 29.700 -0.333 0.000 0.746 125 E HN 0.606 nan 8.360 nan 0.000 0.466 126 S N 0.850 116.417 115.700 -0.221 0.000 2.368 126 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 126 S C 2.006 176.556 174.600 -0.083 0.000 1.030 126 S CA 0.646 58.766 58.200 -0.132 0.000 0.999 126 S CB -0.074 63.047 63.200 -0.132 0.000 0.844 126 S HN 0.225 nan 8.310 nan 0.000 0.459 127 I N 1.717 122.177 120.570 -0.184 0.000 2.118 127 I HA -0.174 3.995 4.170 -0.001 0.000 0.241 127 I C 2.512 178.585 176.117 -0.073 0.000 1.070 127 I CA 1.463 62.616 61.300 -0.245 0.000 1.327 127 I CB -1.194 36.563 38.000 -0.404 0.000 1.034 127 I HN 0.180 nan 8.210 nan 0.000 0.405 128 R N 0.278 120.732 120.500 -0.076 0.000 2.113 128 R HA -0.197 4.143 4.340 -0.001 0.000 0.244 128 R C 2.495 178.795 176.300 -0.000 0.000 1.142 128 R CA 1.972 58.051 56.100 -0.034 0.000 0.953 128 R CB -1.000 29.272 30.300 -0.046 0.000 0.860 128 R HN 0.400 nan 8.270 nan 0.000 0.438 129 C N -1.429 117.878 119.300 0.012 0.000 2.457 129 C HA -0.010 4.450 4.460 -0.001 0.000 0.278 129 C C 2.336 177.336 174.990 0.017 0.000 1.309 129 C CA 0.057 59.084 59.018 0.014 0.000 1.735 129 C CB -0.889 26.878 27.740 0.046 0.000 1.992 129 C HN 0.536 nan 8.230 nan 0.000 0.493 130 Y N 1.716 121.990 120.300 -0.043 0.000 2.200 130 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 130 Y C 2.565 178.455 175.900 -0.018 0.000 1.137 130 Y CA 1.726 59.823 58.100 -0.006 0.000 1.163 130 Y CB -0.459 38.047 38.460 0.078 0.000 0.988 130 Y HN 0.350 nan 8.280 nan 0.000 0.518 131 Q N -0.386 119.511 119.800 0.161 0.000 2.224 131 Q HA -0.149 4.191 4.340 -0.001 0.000 0.203 131 Q C 2.455 178.422 176.000 -0.055 0.000 0.970 131 Q CA 1.449 57.302 55.803 0.083 0.000 0.865 131 Q CB -0.198 28.617 28.738 0.128 0.000 0.922 131 Q HN 0.611 nan 8.270 nan 0.000 0.445 132 S N -0.737 114.923 115.700 -0.068 0.000 2.442 132 S HA -0.068 4.401 4.470 -0.001 0.000 0.236 132 S C 1.681 176.192 174.600 -0.149 0.000 1.007 132 S CA 1.063 59.208 58.200 -0.090 0.000 0.965 132 S CB -0.230 62.924 63.200 -0.078 0.000 0.773 132 S HN 0.565 nan 8.310 nan 0.000 0.504 133 G N 0.128 108.793 108.800 -0.224 0.000 2.212 133 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.266 133 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.266 133 G C 0.026 174.757 174.900 -0.283 0.000 0.978 133 G CA 0.529 45.458 45.100 -0.286 0.000 0.632 133 G HN 0.883 nan 8.290 nan 0.000 0.537 134 Q N 1.097 120.737 119.800 -0.266 0.000 2.364 134 Q HA 0.594 4.934 4.340 -0.001 0.000 0.267 134 Q C 0.659 176.378 176.000 -0.469 0.000 0.999 134 Q CA 0.353 55.942 55.803 -0.357 0.000 0.886 134 Q CB 0.407 28.953 28.738 -0.320 0.000 1.243 134 Q HN 0.479 nan 8.270 nan 0.000 0.415 135 R N 2.700 122.827 120.500 -0.622 0.000 2.781 135 R HA 0.510 4.850 4.340 -0.001 0.000 0.269 135 R C -1.294 174.552 176.300 -0.756 0.000 1.025 135 R CA -0.707 55.066 56.100 -0.546 0.000 0.914 135 R CB 1.127 31.273 30.300 -0.257 0.000 1.236 135 R HN 0.681 nan 8.270 nan 0.000 0.465 136 Y N -0.478 119.843 120.300 0.035 0.000 2.504 136 Y HA 0.362 4.912 4.550 -0.000 0.000 0.344 136 Y C -2.158 173.918 175.900 0.292 0.000 1.023 136 Y CA -2.455 55.729 58.100 0.141 0.000 1.020 136 Y CB 1.773 40.319 38.460 0.145 0.000 1.282 136 Y HN 0.299 nan 8.280 nan 0.000 0.454 137 P HA 0.085 nan 4.420 nan 0.000 0.261 137 P C 0.749 178.230 177.300 0.303 0.000 1.183 137 P CA 0.395 63.672 63.100 0.295 0.000 0.761 137 P CB 0.639 32.461 31.700 0.203 0.000 0.785 138 L N 3.260 124.646 121.223 0.272 0.000 2.129 138 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 138 L C 2.135 179.047 176.870 0.071 0.000 1.087 138 L CA 1.781 56.728 54.840 0.177 0.000 0.757 138 L CB -0.832 41.318 42.059 0.151 0.000 0.896 138 L HN 0.507 nan 8.230 nan 0.000 0.434 139 E N -0.633 119.613 120.200 0.076 0.000 2.515 139 E HA -0.187 4.163 4.350 -0.001 0.000 0.201 139 E C 1.781 178.396 176.600 0.024 0.000 1.071 139 E CA 0.618 57.038 56.400 0.033 0.000 0.880 139 E CB 0.033 29.754 29.700 0.036 0.000 0.828 139 E HN 0.450 nan 8.360 nan 0.000 0.540 140 M N 0.767 120.395 119.600 0.047 0.000 2.461 140 M HA 0.193 4.672 4.480 -0.001 0.000 0.255 140 M C 1.694 178.001 176.300 0.010 0.000 1.137 140 M CA 0.432 55.759 55.300 0.045 0.000 1.086 140 M CB 0.117 32.776 32.600 0.098 0.000 1.356 140 M HN 0.291 nan 8.290 nan 0.000 0.487 141 I N -1.834 118.701 120.570 -0.057 0.000 3.856 141 I HA 0.455 4.625 4.170 -0.001 0.000 0.333 141 I C 0.743 176.784 176.117 -0.127 0.000 1.525 141 I CA -0.587 60.654 61.300 -0.098 0.000 1.173 141 I CB -0.515 37.343 38.000 -0.235 0.000 1.175 141 I HN -0.052 nan 8.210 nan 0.000 0.424 142 G N 0.578 109.324 108.800 -0.091 0.000 2.562 142 G HA2 0.157 4.116 3.960 -0.001 0.000 0.275 142 G HA3 0.157 4.116 3.960 -0.001 0.000 0.275 142 G C -0.847 173.968 174.900 -0.142 0.000 1.196 142 G CA -0.279 44.752 45.100 -0.115 0.000 0.908 142 G HN 0.282 nan 8.290 nan 0.000 0.524 143 D N -1.251 119.005 120.400 -0.240 0.000 2.390 143 D HA 0.227 4.866 4.640 -0.001 0.000 0.236 143 D C -0.944 175.253 176.300 -0.172 0.000 1.189 143 D CA 0.363 54.136 54.000 -0.379 0.000 0.887 143 D CB 0.473 40.834 40.800 -0.733 0.000 1.198 143 D HN 0.069 nan 8.370 nan 0.000 0.444 144 F N 3.047 122.794 119.950 -0.338 0.000 2.745 144 F HA 0.282 4.809 4.527 -0.001 0.000 0.343 144 F C -0.702 175.024 175.800 -0.124 0.000 1.196 144 F CA -0.810 57.079 58.000 -0.186 0.000 1.021 144 F CB 0.272 39.210 39.000 -0.104 0.000 1.297 144 F HN 0.393 nan 8.300 nan 0.000 0.486 145 N N 4.630 122.972 118.700 -0.597 0.000 2.531 145 N HA -0.239 4.501 4.740 -0.001 0.000 0.279 145 N C -0.488 175.016 175.510 -0.010 0.000 1.267 145 N CA 0.853 53.643 53.050 -0.434 0.000 0.663 145 N CB -0.623 37.450 38.487 -0.690 0.000 0.886 145 N HN 0.883 nan 8.380 nan 0.000 0.544 146 W N 1.830 123.047 121.300 -0.139 0.000 1.718 146 W HA 0.137 4.796 4.660 -0.001 0.000 0.341 146 W C -0.345 176.128 176.519 -0.075 0.000 1.432 146 W CA -0.806 56.489 57.345 -0.084 0.000 1.578 146 W CB -0.285 29.136 29.460 -0.065 0.000 1.410 146 W HN 0.460 nan 8.180 nan 0.000 0.729 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 147 P CB 0.000 31.379 31.700 -0.535 0.000 0.726