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 1gqb_1_A DATA FIRST_RESID 6 DATA SEQUENCE HDDcQVTNPS TGHLFDLSSL SGRAGFTAAY SEKGLVYMSI cGENENcPPG DATA SEQUENCE VGAcFGQTRI SVGKANKRLR YVDQVLQLVY KDGSPcPSKS GLSYKSVISF DATA SEQUENCE VcRPEXXXXN RPMLISLDKQ TcTLFFSWHT PLAcE 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.334 175.328 0.010 0.000 0.993 6 H CA 0.000 56.053 56.048 0.009 0.000 1.023 6 H CB 0.000 29.763 29.762 0.001 0.000 1.292 7 D N 1.724 122.200 120.400 0.127 0.000 2.689 7 D HA -0.167 4.473 4.640 0.001 0.000 0.237 7 D C -0.335 176.002 176.300 0.062 0.000 1.148 7 D CA 1.401 55.449 54.000 0.079 0.000 0.656 7 D CB -1.138 39.703 40.800 0.068 0.000 1.050 7 D HN 0.568 nan 8.370 nan 0.000 0.426 8 D N -0.855 119.581 120.400 0.060 0.000 2.895 8 D HA 0.227 4.868 4.640 0.001 0.000 0.350 8 D C 0.138 176.451 176.300 0.021 0.000 1.389 8 D CA -0.286 53.737 54.000 0.038 0.000 0.812 8 D CB -0.320 40.502 40.800 0.038 0.000 1.164 8 D HN 0.297 nan 8.370 nan 0.000 0.455 9 c N 0.882 119.492 118.600 0.017 0.000 4.417 9 c HA -0.201 4.369 4.570 0.001 0.000 0.284 9 c C -0.012 174.060 174.090 -0.030 0.000 1.379 9 c CA 0.842 57.163 56.329 -0.013 0.000 1.918 9 c CB -2.216 40.282 42.510 -0.020 0.000 1.280 9 c HN 0.564 nan 8.230 nan 0.000 0.783 10 Q N -0.891 118.907 119.800 -0.004 0.000 2.389 10 Q HA 0.804 5.145 4.340 0.001 0.000 0.277 10 Q C -0.749 175.262 176.000 0.018 0.000 1.082 10 Q CA -0.435 55.368 55.803 0.001 0.000 0.810 10 Q CB 2.747 31.482 28.738 -0.005 0.000 1.374 10 Q HN 0.304 nan 8.270 nan 0.000 0.422 11 V N 0.580 120.525 119.914 0.052 0.000 3.147 11 V HA 0.634 4.755 4.120 0.001 0.000 0.299 11 V C -1.350 174.814 176.094 0.117 0.000 1.302 11 V CA -0.351 61.985 62.300 0.061 0.000 1.015 11 V CB 2.662 34.538 31.823 0.088 0.000 1.086 11 V HN 0.965 nan 8.190 nan 0.000 0.437 12 T N 1.389 115.958 114.554 0.024 0.000 2.925 12 T HA 0.501 4.851 4.350 0.001 0.000 0.285 12 T C -0.304 174.335 174.700 -0.102 0.000 1.021 12 T CA -0.615 61.471 62.100 -0.023 0.000 1.042 12 T CB 1.393 70.196 68.868 -0.109 0.000 1.037 12 T HN 0.791 nan 8.240 nan 0.000 0.481 13 N N 3.046 121.630 118.700 -0.194 0.000 2.420 13 N HA 0.223 4.963 4.740 0.001 0.000 0.262 13 N C -1.427 173.954 175.510 -0.215 0.000 1.144 13 N CA -2.420 50.307 53.050 -0.538 0.000 0.952 13 N CB 1.095 39.265 38.487 -0.528 0.000 1.081 13 N HN 0.359 nan 8.380 nan 0.000 0.480 14 P HA -0.031 nan 4.420 nan 0.000 0.223 14 P C 0.678 177.959 177.300 -0.033 0.000 1.151 14 P CA 0.823 63.891 63.100 -0.054 0.000 0.787 14 P CB 0.360 32.055 31.700 -0.008 0.000 0.788 15 S N -0.375 115.311 115.700 -0.023 0.000 2.395 15 S HA -0.053 4.418 4.470 0.001 0.000 0.225 15 S C 1.815 176.407 174.600 -0.014 0.000 1.027 15 S CA 1.895 60.095 58.200 -0.000 0.000 0.965 15 S CB -0.868 62.349 63.200 0.029 0.000 0.812 15 S HN 0.418 nan 8.310 nan 0.000 0.482 16 T N -2.742 111.794 114.554 -0.031 0.000 2.985 16 T HA 0.470 4.821 4.350 0.001 0.000 0.254 16 T C 1.508 176.184 174.700 -0.039 0.000 1.021 16 T CA 0.694 62.779 62.100 -0.025 0.000 0.957 16 T CB 0.402 69.262 68.868 -0.014 0.000 1.047 16 T HN 0.503 nan 8.240 nan 0.000 0.511 17 G N 1.571 110.332 108.800 -0.064 0.000 2.184 17 G HA2 -0.317 3.643 3.960 0.001 0.000 0.264 17 G HA3 -0.317 3.643 3.960 0.001 0.000 0.264 17 G C -0.015 174.806 174.900 -0.131 0.000 0.975 17 G CA 0.401 45.449 45.100 -0.087 0.000 0.642 17 G HN 1.017 nan 8.290 nan 0.000 0.536 18 H N -0.215 118.714 119.070 -0.236 0.000 3.070 18 H HA 0.386 4.942 4.556 0.001 0.000 0.313 18 H C 0.465 175.495 175.328 -0.497 0.000 0.997 18 H CA 0.158 55.975 56.048 -0.385 0.000 1.438 18 H CB 0.478 29.932 29.762 -0.514 0.000 1.455 18 H HN 0.419 nan 8.280 nan 0.000 0.575 19 L N 6.923 127.543 121.223 -1.006 0.000 2.264 19 L HA 0.340 4.681 4.340 0.001 0.000 0.289 19 L C -1.553 174.847 176.870 -0.784 0.000 1.044 19 L CA -0.043 54.406 54.840 -0.652 0.000 0.807 19 L CB -0.138 41.679 42.059 -0.404 0.000 1.192 19 L HN 0.492 nan 8.230 nan 0.000 0.425 20 F N 3.473 123.315 119.950 -0.181 0.000 2.422 20 F HA 0.549 5.076 4.527 0.001 0.000 0.333 20 F C 0.085 175.818 175.800 -0.111 0.000 1.095 20 F CA -0.427 57.528 58.000 -0.075 0.000 1.038 20 F CB 1.524 40.534 39.000 0.016 0.000 1.156 20 F HN 0.457 nan 8.300 nan 0.000 0.483 21 D N 2.681 123.118 120.400 0.062 0.000 2.970 21 D HA 0.303 4.943 4.640 0.001 0.000 0.230 21 D C -0.631 175.610 176.300 -0.097 0.000 1.276 21 D CA -0.312 53.668 54.000 -0.034 0.000 0.910 21 D CB 1.480 42.249 40.800 -0.052 0.000 1.590 21 D HN 0.517 nan 8.370 nan 0.000 0.551 22 L N 2.651 123.779 121.223 -0.158 0.000 2.857 22 L HA 0.086 4.426 4.340 0.001 0.000 0.249 22 L C 2.002 178.781 176.870 -0.151 0.000 1.172 22 L CA 0.042 54.727 54.840 -0.258 0.000 0.980 22 L CB 0.189 41.958 42.059 -0.484 0.000 1.299 22 L HN 0.381 nan 8.230 nan 0.000 0.535 23 S N -0.578 115.072 115.700 -0.082 0.000 2.419 23 S HA -0.199 4.272 4.470 0.001 0.000 0.235 23 S C 2.098 176.692 174.600 -0.010 0.000 1.019 23 S CA 1.365 59.545 58.200 -0.034 0.000 0.982 23 S CB -0.437 62.751 63.200 -0.021 0.000 0.789 23 S HN 0.556 nan 8.310 nan 0.000 0.490 24 S N 1.609 117.297 115.700 -0.019 0.000 2.507 24 S HA 0.156 4.627 4.470 0.001 0.000 0.235 24 S C 1.502 176.146 174.600 0.073 0.000 0.988 24 S CA 0.532 58.744 58.200 0.021 0.000 0.944 24 S CB -0.720 62.489 63.200 0.016 0.000 0.762 24 S HN 0.599 nan 8.310 nan 0.000 0.526 25 L N 2.124 123.380 121.223 0.055 0.000 2.607 25 L HA 0.234 4.575 4.340 0.001 0.000 0.228 25 L C 1.221 178.266 176.870 0.291 0.000 1.123 25 L CA -0.132 54.838 54.840 0.216 0.000 0.890 25 L CB -0.353 41.702 42.059 -0.006 0.000 1.103 25 L HN 0.362 nan 8.230 nan 0.000 0.468 26 S N -0.105 115.681 115.700 0.144 0.000 2.634 26 S HA 0.716 5.186 4.470 0.001 0.000 0.261 26 S C 0.313 174.971 174.600 0.096 0.000 1.271 26 S CA 0.125 58.401 58.200 0.126 0.000 0.985 26 S CB 1.563 64.802 63.200 0.065 0.000 0.968 26 S HN 0.289 nan 8.310 nan 0.000 0.568 27 G N 0.356 109.194 108.800 0.064 0.000 2.435 27 G HA2 0.077 4.038 3.960 0.001 0.000 0.603 27 G HA3 0.077 4.038 3.960 0.001 0.000 0.603 27 G C -0.123 174.779 174.900 0.003 0.000 1.496 27 G CA -0.671 44.439 45.100 0.018 0.000 0.896 27 G HN 0.663 nan 8.290 nan 0.000 0.657 28 R N 1.129 121.617 120.500 -0.019 0.000 2.148 28 R HA 0.189 4.530 4.340 0.001 0.000 0.223 28 R C 2.914 179.182 176.300 -0.054 0.000 1.088 28 R CA 1.719 57.800 56.100 -0.031 0.000 0.985 28 R CB -0.100 30.176 30.300 -0.041 0.000 0.880 28 R HN 0.754 nan 8.270 nan 0.000 0.451 29 A N 1.518 124.291 122.820 -0.078 0.000 1.902 29 A HA 0.073 4.393 4.320 0.001 0.000 0.217 29 A C 1.580 179.080 177.584 -0.139 0.000 1.181 29 A CA 1.330 53.303 52.037 -0.108 0.000 0.623 29 A CB -1.036 17.893 19.000 -0.119 0.000 0.818 29 A HN 0.484 nan 8.150 nan 0.000 0.443 30 G N -1.637 107.035 108.800 -0.213 0.000 2.581 30 G HA2 -0.194 3.767 3.960 0.001 0.000 0.291 30 G HA3 -0.194 3.767 3.960 0.001 0.000 0.291 30 G C -0.026 174.513 174.900 -0.600 0.000 1.277 30 G CA 0.618 45.551 45.100 -0.278 0.000 0.959 30 G HN 0.865 nan 8.290 nan 0.000 0.554 31 F N -0.566 119.468 119.950 0.140 0.000 2.790 31 F HA 0.769 5.297 4.527 0.001 0.000 0.337 31 F C 0.680 176.517 175.800 0.061 0.000 1.163 31 F CA 0.045 58.095 58.000 0.084 0.000 0.997 31 F CB 1.944 40.963 39.000 0.031 0.000 1.437 31 F HN 0.928 nan 8.300 nan 0.000 0.512 32 T N -1.112 113.553 114.554 0.184 0.000 2.896 32 T HA 0.887 5.238 4.350 0.001 0.000 0.297 32 T C -1.364 173.326 174.700 -0.017 0.000 1.108 32 T CA -0.850 61.268 62.100 0.031 0.000 1.004 32 T CB 1.749 70.571 68.868 -0.077 0.000 1.159 32 T HN 1.008 nan 8.240 nan 0.000 0.499 33 A N 1.199 124.012 122.820 -0.012 0.000 2.365 33 A HA 0.909 5.229 4.320 0.001 0.000 0.318 33 A C 0.358 177.983 177.584 0.069 0.000 1.091 33 A CA -0.690 51.370 52.037 0.038 0.000 0.763 33 A CB 0.977 20.084 19.000 0.177 0.000 1.248 33 A HN 1.629 nan 8.150 nan 0.000 0.442 34 A N 1.069 123.920 122.820 0.051 0.000 2.511 34 A HA 0.473 4.794 4.320 0.001 0.000 0.242 34 A C -0.637 177.038 177.584 0.152 0.000 1.069 34 A CA 0.345 52.421 52.037 0.065 0.000 0.763 34 A CB -0.214 18.798 19.000 0.020 0.000 1.001 34 A HN 1.508 nan 8.150 nan 0.000 0.498 35 Y N 2.833 123.139 120.300 0.010 0.000 2.373 35 Y HA 0.491 5.042 4.550 0.001 0.000 0.336 35 Y C 0.478 176.382 175.900 0.007 0.000 0.979 35 Y CA 0.267 58.385 58.100 0.029 0.000 1.080 35 Y CB 1.377 39.894 38.460 0.095 0.000 1.190 35 Y HN 1.378 nan 8.280 nan 0.000 0.446 36 S N 2.567 117.966 115.700 -0.501 0.000 3.160 36 S HA -0.262 4.209 4.470 0.001 0.000 0.634 36 S C 1.419 175.886 174.600 -0.223 0.000 2.861 36 S CA 1.047 58.966 58.200 -0.467 0.000 3.097 36 S CB -0.682 62.094 63.200 -0.707 0.000 0.331 36 S HN 0.943 nan 8.310 nan 0.000 1.767 37 E N 0.490 120.578 120.200 -0.186 0.000 2.031 37 E HA -0.060 4.290 4.350 0.001 0.000 0.193 37 E C 1.885 178.437 176.600 -0.080 0.000 0.994 37 E CA 1.902 58.237 56.400 -0.110 0.000 0.800 37 E CB -0.172 29.471 29.700 -0.095 0.000 0.752 37 E HN 0.488 nan 8.360 nan 0.000 0.447 38 K N -1.383 118.967 120.400 -0.082 0.000 2.464 38 K HA 0.191 4.511 4.320 0.001 0.000 0.206 38 K C 0.610 177.200 176.600 -0.016 0.000 1.186 38 K CA 0.320 56.582 56.287 -0.042 0.000 0.990 38 K CB 1.347 33.826 32.500 -0.034 0.000 1.003 38 K HN 0.028 nan 8.250 nan 0.000 0.562 39 G N 0.725 109.519 108.800 -0.010 0.000 2.557 39 G HA2 0.542 4.502 3.960 0.001 0.000 0.292 39 G HA3 0.542 4.502 3.960 0.001 0.000 0.292 39 G C -0.639 174.346 174.900 0.141 0.000 1.237 39 G CA -0.411 44.749 45.100 0.100 0.000 0.978 39 G HN 0.095 nan 8.290 nan 0.000 0.498 40 L N -3.206 118.106 121.223 0.147 0.000 2.502 40 L HA 0.844 5.185 4.340 0.001 0.000 0.253 40 L C -0.816 176.064 176.870 0.016 0.000 1.070 40 L CA -1.318 53.562 54.840 0.067 0.000 0.871 40 L CB 1.495 43.486 42.059 -0.113 0.000 1.487 40 L HN 0.363 nan 8.230 nan 0.000 0.408 41 V N 0.531 120.418 119.914 -0.045 0.000 2.540 41 V HA 0.490 4.611 4.120 0.001 0.000 0.302 41 V C -0.977 175.018 176.094 -0.165 0.000 1.035 41 V CA -0.328 61.911 62.300 -0.101 0.000 0.873 41 V CB 1.451 33.264 31.823 -0.017 0.000 0.992 41 V HN 0.602 nan 8.190 nan 0.000 0.428 42 Y N 5.480 125.776 120.300 -0.006 0.000 2.319 42 Y HA 0.661 5.211 4.550 0.001 0.000 0.328 42 Y C 0.498 176.385 175.900 -0.021 0.000 1.133 42 Y CA -0.422 57.679 58.100 0.002 0.000 1.265 42 Y CB 1.159 39.621 38.460 0.004 0.000 1.218 42 Y HN 0.662 nan 8.280 nan 0.000 0.508 43 M N 0.691 120.411 119.600 0.200 0.000 2.365 43 M HA 0.645 5.126 4.480 0.001 0.000 0.287 43 M C -1.729 174.747 176.300 0.293 0.000 1.154 43 M CA -0.566 54.833 55.300 0.165 0.000 0.941 43 M CB 2.281 34.878 32.600 -0.006 0.000 1.704 43 M HN 0.394 nan 8.290 nan 0.000 0.479 44 S N 2.712 118.576 115.700 0.273 0.000 2.537 44 S HA 0.765 5.236 4.470 0.001 0.000 0.301 44 S C -0.586 174.241 174.600 0.379 0.000 1.092 44 S CA -0.744 57.633 58.200 0.294 0.000 1.048 44 S CB 1.348 64.633 63.200 0.142 0.000 1.053 44 S HN 0.603 nan 8.310 nan 0.000 0.501 45 I N 2.120 122.916 120.570 0.377 0.000 2.321 45 I HA 0.296 4.467 4.170 0.001 0.000 0.291 45 I C 0.451 176.701 176.117 0.222 0.000 0.998 45 I CA -0.273 61.225 61.300 0.330 0.000 1.227 45 I CB 0.290 38.441 38.000 0.252 0.000 1.368 45 I HN 0.874 nan 8.210 nan 0.000 0.466 46 c N 4.459 123.209 118.600 0.250 0.000 4.456 46 c HA -0.020 4.551 4.570 0.001 0.000 0.288 46 c C 0.864 174.994 174.090 0.068 0.000 1.374 46 c CA 0.670 57.084 56.329 0.141 0.000 1.956 46 c CB -2.307 40.246 42.510 0.071 0.000 1.255 46 c HN 1.175 nan 8.230 nan 0.000 0.788 47 G N -0.661 108.159 108.800 0.035 0.000 2.338 47 G HA2 0.524 4.484 3.960 0.001 0.000 0.295 47 G HA3 0.524 4.484 3.960 0.001 0.000 0.295 47 G C -0.854 174.004 174.900 -0.069 0.000 1.461 47 G CA -0.059 45.023 45.100 -0.029 0.000 0.817 47 G HN 0.737 nan 8.290 nan 0.000 0.556 48 E N -0.031 120.118 120.200 -0.086 0.000 2.408 48 E HA 0.243 4.593 4.350 0.001 0.000 0.259 48 E C -0.324 176.247 176.600 -0.047 0.000 1.110 48 E CA -0.611 55.733 56.400 -0.093 0.000 0.929 48 E CB 1.099 30.748 29.700 -0.085 0.000 0.971 48 E HN 0.399 nan 8.360 nan 0.000 0.438 49 N N 1.063 119.736 118.700 -0.045 0.000 2.430 49 N HA -0.042 4.699 4.740 0.001 0.000 0.292 49 N C 0.572 176.033 175.510 -0.081 0.000 1.051 49 N CA -0.237 52.793 53.050 -0.034 0.000 0.917 49 N CB 1.339 39.830 38.487 0.008 0.000 1.164 49 N HN 0.766 nan 8.380 nan 0.000 0.484 50 E N 2.406 122.547 120.200 -0.098 0.000 2.338 50 E HA -0.122 4.228 4.350 0.001 0.000 0.197 50 E C 0.087 176.586 176.600 -0.169 0.000 1.007 50 E CA 0.945 57.278 56.400 -0.113 0.000 0.849 50 E CB -0.018 29.623 29.700 -0.099 0.000 0.774 50 E HN 0.504 nan 8.360 nan 0.000 0.506 51 N N 0.098 118.634 118.700 -0.275 0.000 2.353 51 N HA 0.066 4.806 4.740 0.001 0.000 0.185 51 N C -0.089 175.255 175.510 -0.278 0.000 1.098 51 N CA 0.177 52.968 53.050 -0.431 0.000 0.872 51 N CB 0.297 38.116 38.487 -1.114 0.000 0.970 51 N HN 0.161 nan 8.380 nan 0.000 0.467 52 c N 1.029 119.535 118.600 -0.158 0.000 2.407 52 c HA 0.504 5.075 4.570 0.001 0.000 0.366 52 c C -1.928 172.130 174.090 -0.054 0.000 1.213 52 c CA -1.280 55.008 56.329 -0.069 0.000 2.011 52 c CB 1.541 44.028 42.510 -0.039 0.000 2.306 52 c HN 0.154 nan 8.230 nan 0.000 0.527 53 P HA 0.188 nan 4.420 nan 0.000 0.270 53 P C -2.635 174.643 177.300 -0.037 0.000 1.227 53 P CA -0.577 62.508 63.100 -0.025 0.000 0.788 53 P CB -0.463 31.232 31.700 -0.008 0.000 0.926 54 P HA 0.084 nan 4.420 nan 0.000 0.268 54 P C 0.967 178.240 177.300 -0.046 0.000 1.205 54 P CA 1.087 64.163 63.100 -0.039 0.000 0.771 54 P CB 0.077 31.759 31.700 -0.030 0.000 0.858 55 G N 1.125 109.889 108.800 -0.060 0.000 2.234 55 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 55 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 55 G C 0.089 174.923 174.900 -0.111 0.000 0.987 55 G CA 0.019 45.074 45.100 -0.077 0.000 0.625 55 G HN 0.539 nan 8.290 nan 0.000 0.532 56 V N 1.364 121.221 119.914 -0.095 0.000 2.461 56 V HA 0.568 4.689 4.120 0.001 0.000 0.275 56 V C 1.656 177.663 176.094 -0.144 0.000 1.047 56 V CA 0.743 62.978 62.300 -0.107 0.000 0.955 56 V CB 1.275 33.063 31.823 -0.058 0.000 0.988 56 V HN 0.528 nan 8.190 nan 0.000 0.471 57 G N 3.250 111.899 108.800 -0.252 0.000 2.744 57 G HA2 0.478 4.439 3.960 0.001 0.000 0.211 57 G HA3 0.478 4.439 3.960 0.001 0.000 0.211 57 G C 0.376 175.289 174.900 0.021 0.000 1.146 57 G CA 0.760 45.692 45.100 -0.279 0.000 0.787 57 G HN 0.994 nan 8.290 nan 0.000 0.534 58 A N -0.865 121.971 122.820 0.028 0.000 2.517 58 A HA 0.634 4.955 4.320 0.001 0.000 0.297 58 A C -0.732 176.810 177.584 -0.069 0.000 1.050 58 A CA -0.140 51.908 52.037 0.018 0.000 0.694 58 A CB 0.712 19.713 19.000 0.002 0.000 1.277 58 A HN 1.128 nan 8.150 nan 0.000 0.400 59 c N -0.647 117.910 118.600 -0.071 0.000 3.285 59 c HA 0.833 5.404 4.570 0.001 0.000 0.325 59 c C -0.895 173.135 174.090 -0.100 0.000 1.304 59 c CA -1.285 54.972 56.329 -0.121 0.000 1.319 59 c CB -0.041 42.479 42.510 0.017 0.000 1.640 59 c HN 0.795 nan 8.230 nan 0.000 0.477 60 F N 2.148 122.064 119.950 -0.057 0.000 2.578 60 F HA 0.443 4.970 4.527 0.001 0.000 0.376 60 F C 1.782 177.604 175.800 0.037 0.000 1.085 60 F CA 1.379 59.320 58.000 -0.098 0.000 1.260 60 F CB 0.484 39.392 39.000 -0.154 0.000 1.095 60 F HN 1.003 nan 8.300 nan 0.000 0.573 61 G N 1.579 110.484 108.800 0.175 0.000 2.440 61 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 61 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 61 G C 1.407 176.438 174.900 0.217 0.000 1.154 61 G CA 0.625 45.801 45.100 0.126 0.000 0.767 61 G HN 0.547 nan 8.290 nan 0.000 0.552 62 Q N 0.115 120.014 119.800 0.165 0.000 2.245 62 Q HA 0.016 4.357 4.340 0.001 0.000 0.201 62 Q C 2.501 178.567 176.000 0.110 0.000 0.955 62 Q CA 1.935 57.808 55.803 0.116 0.000 0.870 62 Q CB -0.049 28.735 28.738 0.078 0.000 0.945 62 Q HN 0.595 nan 8.270 nan 0.000 0.461 63 T N -4.658 109.978 114.554 0.136 0.000 2.966 63 T HA 0.263 4.614 4.350 0.001 0.000 0.254 63 T C 0.324 175.103 174.700 0.132 0.000 0.961 63 T CA -0.108 62.060 62.100 0.115 0.000 0.915 63 T CB 0.449 69.373 68.868 0.093 0.000 1.186 63 T HN 0.071 nan 8.240 nan 0.000 0.505 64 R N 0.357 120.961 120.500 0.173 0.000 4.000 64 R HA -0.102 4.239 4.340 0.001 0.000 0.362 64 R C -0.154 176.216 176.300 0.116 0.000 1.183 64 R CA 0.261 56.446 56.100 0.143 0.000 1.011 64 R CB -3.047 27.303 30.300 0.083 0.000 1.501 64 R HN 0.590 nan 8.270 nan 0.000 0.553 65 I N 1.435 122.102 120.570 0.162 0.000 2.618 65 I HA -0.035 4.135 4.170 0.001 0.000 0.284 65 I C 1.304 177.477 176.117 0.093 0.000 1.146 65 I CA 0.360 61.758 61.300 0.164 0.000 1.425 65 I CB 0.790 38.935 38.000 0.242 0.000 1.383 65 I HN 0.062 nan 8.210 nan 0.000 0.562 66 S N 5.684 121.417 115.700 0.055 0.000 2.549 66 S HA 0.207 4.678 4.470 0.001 0.000 0.279 66 S C 0.482 175.038 174.600 -0.073 0.000 1.321 66 S CA -0.790 57.401 58.200 -0.016 0.000 1.054 66 S CB 0.852 64.063 63.200 0.018 0.000 0.899 66 S HN 0.489 nan 8.310 nan 0.000 0.497 67 V N 1.852 121.649 119.914 -0.195 0.000 3.006 67 V HA 0.759 4.879 4.120 0.001 0.000 0.357 67 V C 0.526 176.611 176.094 -0.015 0.000 1.377 67 V CA 0.150 62.331 62.300 -0.197 0.000 1.198 67 V CB -0.529 30.976 31.823 -0.531 0.000 1.216 67 V HN 1.128 nan 8.190 nan 0.000 0.520 68 G N 0.224 109.040 108.800 0.027 0.000 2.282 68 G HA2 0.188 4.148 3.960 0.001 0.000 0.274 68 G HA3 0.188 4.148 3.960 0.001 0.000 0.274 68 G C -1.092 173.804 174.900 -0.008 0.000 1.718 68 G CA -1.119 44.033 45.100 0.087 0.000 0.927 68 G HN 0.234 nan 8.290 nan 0.000 0.733 69 K N 0.970 121.346 120.400 -0.040 0.000 2.298 69 K HA 0.576 4.896 4.320 0.001 0.000 0.280 69 K C 0.925 177.291 176.600 -0.390 0.000 1.032 69 K CA 0.192 56.388 56.287 -0.151 0.000 0.958 69 K CB 1.557 34.008 32.500 -0.081 0.000 0.978 69 K HN 0.876 nan 8.250 nan 0.000 0.472 70 A N 3.202 125.674 122.820 -0.581 0.000 2.425 70 A HA 0.168 4.489 4.320 0.001 0.000 0.242 70 A C 0.074 177.424 177.584 -0.390 0.000 1.077 70 A CA -0.073 51.419 52.037 -0.908 0.000 0.781 70 A CB -0.108 18.556 19.000 -0.560 0.000 1.020 70 A HN 0.996 nan 8.150 nan 0.000 0.494 71 N N -1.129 117.444 118.700 -0.212 0.000 3.116 71 N HA 0.358 5.099 4.740 0.001 0.000 0.244 71 N C -1.114 174.464 175.510 0.114 0.000 1.485 71 N CA -0.797 52.260 53.050 0.012 0.000 0.884 71 N CB 0.904 39.430 38.487 0.065 0.000 1.415 71 N HN 0.352 nan 8.380 nan 0.000 0.524 72 K N -0.637 119.815 120.400 0.086 0.000 2.537 72 K HA 0.298 4.619 4.320 0.001 0.000 0.206 72 K C -0.380 176.266 176.600 0.077 0.000 1.041 72 K CA -0.267 56.069 56.287 0.083 0.000 1.090 72 K CB 0.686 33.214 32.500 0.048 0.000 0.833 72 K HN 0.269 nan 8.250 nan 0.000 0.493 73 R N 1.861 122.417 120.500 0.093 0.000 3.710 73 R HA 0.120 4.461 4.340 0.001 0.000 0.201 73 R C -0.428 175.913 176.300 0.068 0.000 1.641 73 R CA -0.402 55.744 56.100 0.076 0.000 1.390 73 R CB -0.234 30.111 30.300 0.077 0.000 1.341 73 R HN 0.011 nan 8.270 nan 0.000 0.728 74 L N 2.323 123.575 121.223 0.049 0.000 2.410 74 L HA 0.147 4.487 4.340 0.001 0.000 0.273 74 L C -0.101 176.792 176.870 0.038 0.000 1.152 74 L CA 0.543 55.400 54.840 0.027 0.000 0.855 74 L CB 0.334 42.386 42.059 -0.012 0.000 1.129 74 L HN 0.270 nan 8.230 nan 0.000 0.463 75 R N 3.967 124.491 120.500 0.040 0.000 2.807 75 R HA 0.359 4.700 4.340 0.001 0.000 0.276 75 R C -1.634 174.705 176.300 0.065 0.000 0.979 75 R CA -0.703 55.430 56.100 0.055 0.000 0.928 75 R CB 1.629 31.954 30.300 0.042 0.000 1.191 75 R HN 0.647 nan 8.270 nan 0.000 0.471 76 Y N 0.815 121.089 120.300 -0.043 0.000 2.341 76 Y HA 0.563 5.113 4.550 0.001 0.000 0.338 76 Y C -1.122 174.751 175.900 -0.046 0.000 0.965 76 Y CA -0.705 57.347 58.100 -0.079 0.000 1.108 76 Y CB 1.438 39.863 38.460 -0.058 0.000 1.180 76 Y HN 0.278 nan 8.280 nan 0.000 0.458 77 V N 6.156 125.743 119.914 -0.544 0.000 2.655 77 V HA 0.372 4.492 4.120 0.001 0.000 0.301 77 V C -1.275 174.504 176.094 -0.526 0.000 1.082 77 V CA -0.652 61.406 62.300 -0.404 0.000 0.899 77 V CB 1.526 33.257 31.823 -0.154 0.000 1.014 77 V HN 0.925 nan 8.190 nan 0.000 0.429 78 D N 5.078 125.223 120.400 -0.426 0.000 2.737 78 D HA -0.217 4.424 4.640 0.001 0.000 0.238 78 D C 0.816 176.907 176.300 -0.347 0.000 1.157 78 D CA 1.606 55.446 54.000 -0.266 0.000 0.694 78 D CB -0.629 40.080 40.800 -0.151 0.000 1.021 78 D HN 1.075 nan 8.370 nan 0.000 0.420 79 Q N -3.703 115.764 119.800 -0.555 0.000 2.324 79 Q HA -0.233 4.108 4.340 0.001 0.000 0.200 79 Q C -0.139 175.622 176.000 -0.399 0.000 0.645 79 Q CA 1.471 57.086 55.803 -0.315 0.000 1.377 79 Q CB -0.846 27.849 28.738 -0.072 0.000 1.486 79 Q HN 0.446 nan 8.270 nan 0.000 0.796 80 V N 1.233 120.825 119.914 -0.537 0.000 2.547 80 V HA 0.491 4.612 4.120 0.001 0.000 0.299 80 V C 0.215 176.098 176.094 -0.351 0.000 1.040 80 V CA -0.653 61.444 62.300 -0.339 0.000 0.913 80 V CB 1.540 33.228 31.823 -0.226 0.000 0.992 80 V HN 0.167 nan 8.190 nan 0.000 0.449 81 L N 4.294 125.410 121.223 -0.177 0.000 2.322 81 L HA 0.695 5.036 4.340 0.001 0.000 0.279 81 L C -0.293 176.639 176.870 0.103 0.000 1.036 81 L CA -0.271 54.520 54.840 -0.083 0.000 0.807 81 L CB 1.266 43.237 42.059 -0.147 0.000 1.226 81 L HN 0.634 nan 8.230 nan 0.000 0.433 82 Q N 2.689 122.535 119.800 0.076 0.000 2.315 82 Q HA 0.618 4.959 4.340 0.001 0.000 0.273 82 Q C -1.860 174.193 176.000 0.089 0.000 1.053 82 Q CA -0.599 55.265 55.803 0.102 0.000 0.817 82 Q CB 2.639 31.395 28.738 0.030 0.000 1.326 82 Q HN 0.588 nan 8.270 nan 0.000 0.423 83 L N 2.841 124.116 121.223 0.085 0.000 2.334 83 L HA 0.700 5.041 4.340 0.001 0.000 0.276 83 L C -0.967 175.846 176.870 -0.094 0.000 1.014 83 L CA -1.056 53.781 54.840 -0.006 0.000 0.815 83 L CB 2.164 44.179 42.059 -0.074 0.000 1.268 83 L HN 0.391 nan 8.230 nan 0.000 0.428 84 V N 2.570 122.466 119.914 -0.030 0.000 2.409 84 V HA 0.310 4.431 4.120 0.001 0.000 0.290 84 V C -1.112 175.064 176.094 0.137 0.000 1.017 84 V CA -0.629 61.666 62.300 -0.009 0.000 0.841 84 V CB 1.262 33.101 31.823 0.027 0.000 1.003 84 V HN 0.362 nan 8.190 nan 0.000 0.426 85 Y N 5.042 125.345 120.300 0.005 0.000 2.454 85 Y HA 0.488 5.039 4.550 0.001 0.000 0.345 85 Y C 0.707 176.604 175.900 -0.005 0.000 0.970 85 Y CA -1.458 56.640 58.100 -0.003 0.000 1.204 85 Y CB 0.785 39.234 38.460 -0.018 0.000 1.122 85 Y HN 0.649 nan 8.280 nan 0.000 0.514 86 K N 0.475 120.965 120.400 0.151 0.000 2.416 86 K HA 0.467 4.787 4.320 0.001 0.000 0.244 86 K C -0.647 175.991 176.600 0.064 0.000 1.044 86 K CA -0.766 55.571 56.287 0.085 0.000 0.972 86 K CB 0.990 33.526 32.500 0.061 0.000 1.286 86 K HN 0.345 nan 8.250 nan 0.000 0.500 87 D N -0.263 120.167 120.400 0.050 0.000 2.716 87 D HA -0.120 4.521 4.640 0.001 0.000 0.239 87 D C 0.371 176.700 176.300 0.049 0.000 1.125 87 D CA 1.324 55.348 54.000 0.039 0.000 0.681 87 D CB -1.548 39.267 40.800 0.026 0.000 1.070 87 D HN 0.820 nan 8.370 nan 0.000 0.432 88 G N 0.005 108.851 108.800 0.078 0.000 2.489 88 G HA2 0.423 4.383 3.960 0.001 0.000 0.271 88 G HA3 0.423 4.383 3.960 0.001 0.000 0.271 88 G C 0.524 175.497 174.900 0.122 0.000 1.427 88 G CA 0.242 45.405 45.100 0.106 0.000 1.057 88 G HN 0.392 nan 8.290 nan 0.000 0.532 89 S N -0.150 115.662 115.700 0.188 0.000 2.593 89 S HA 0.360 4.830 4.470 0.001 0.000 0.269 89 S C -2.603 172.090 174.600 0.156 0.000 1.334 89 S CA -0.960 57.349 58.200 0.183 0.000 1.015 89 S CB 1.184 64.525 63.200 0.235 0.000 0.912 89 S HN 0.280 nan 8.310 nan 0.000 0.541 90 P HA 0.152 nan 4.420 nan 0.000 0.262 90 P C -0.046 177.227 177.300 -0.046 0.000 1.182 90 P CA -0.400 62.702 63.100 0.002 0.000 0.761 90 P CB -0.171 31.538 31.700 0.016 0.000 0.795 91 c N 3.169 121.616 118.600 -0.255 0.000 2.349 91 c HA 0.637 5.208 4.570 0.001 0.000 0.361 91 c C -2.290 171.690 174.090 -0.184 0.000 1.189 91 c CA -2.869 53.188 56.329 -0.454 0.000 2.155 91 c CB 0.277 42.122 42.510 -1.109 0.000 2.336 91 c HN 0.388 nan 8.230 nan 0.000 0.540 92 P HA 0.232 nan 4.420 nan 0.000 0.263 92 P C -0.398 176.869 177.300 -0.054 0.000 1.345 92 P CA 1.079 64.157 63.100 -0.037 0.000 1.119 92 P CB -0.031 31.675 31.700 0.009 0.000 1.363 93 S N 2.176 117.844 115.700 -0.052 0.000 2.566 93 S HA 0.231 4.701 4.470 0.001 0.000 0.273 93 S C 0.876 175.459 174.600 -0.029 0.000 1.157 93 S CA -0.773 57.399 58.200 -0.047 0.000 0.938 93 S CB 1.000 64.157 63.200 -0.071 0.000 1.087 93 S HN 0.156 nan 8.310 nan 0.000 0.474 94 K N 1.454 121.842 120.400 -0.019 0.000 2.211 94 K HA -0.033 4.287 4.320 0.001 0.000 0.203 94 K C 1.504 178.096 176.600 -0.012 0.000 1.050 94 K CA 1.449 57.729 56.287 -0.012 0.000 0.945 94 K CB -0.054 32.441 32.500 -0.007 0.000 0.732 94 K HN 0.622 nan 8.250 nan 0.000 0.451 95 S N -0.651 115.040 115.700 -0.016 0.000 2.597 95 S HA 0.215 4.686 4.470 0.001 0.000 0.224 95 S C 1.068 175.658 174.600 -0.017 0.000 0.955 95 S CA 0.049 58.241 58.200 -0.013 0.000 0.933 95 S CB 0.581 63.775 63.200 -0.011 0.000 0.788 95 S HN 0.392 nan 8.310 nan 0.000 0.488 96 G N 1.172 109.957 108.800 -0.024 0.000 2.137 96 G HA2 -0.207 3.754 3.960 0.001 0.000 0.237 96 G HA3 -0.207 3.754 3.960 0.001 0.000 0.237 96 G C -0.083 174.795 174.900 -0.037 0.000 1.002 96 G CA 0.061 45.146 45.100 -0.026 0.000 0.702 96 G HN 0.529 nan 8.290 nan 0.000 0.515 97 L N 0.379 121.569 121.223 -0.055 0.000 2.472 97 L HA 0.502 4.843 4.340 0.001 0.000 0.260 97 L C 0.935 177.744 176.870 -0.101 0.000 1.209 97 L CA -0.009 54.789 54.840 -0.070 0.000 0.817 97 L CB 0.958 42.966 42.059 -0.084 0.000 1.106 97 L HN 0.209 nan 8.230 nan 0.000 0.479 98 S N -0.779 114.871 115.700 -0.083 0.000 2.578 98 S HA 0.477 4.948 4.470 0.001 0.000 0.301 98 S C -0.840 173.712 174.600 -0.079 0.000 1.091 98 S CA -0.556 57.602 58.200 -0.070 0.000 1.032 98 S CB 1.146 64.347 63.200 0.001 0.000 1.064 98 S HN 0.168 nan 8.310 nan 0.000 0.508 99 Y N 2.841 123.154 120.300 0.022 0.000 2.497 99 Y HA 0.276 4.827 4.550 0.001 0.000 0.334 99 Y C 1.037 176.927 175.900 -0.015 0.000 1.199 99 Y CA 0.226 58.329 58.100 0.005 0.000 1.425 99 Y CB 0.557 39.022 38.460 0.008 0.000 1.291 99 Y HN 0.464 nan 8.280 nan 0.000 0.562 100 K N 0.043 120.532 120.400 0.148 0.000 2.480 100 K HA 0.791 5.112 4.320 0.001 0.000 0.258 100 K C -1.389 175.220 176.600 0.014 0.000 0.990 100 K CA -1.013 55.313 56.287 0.066 0.000 0.857 100 K CB 2.101 34.614 32.500 0.022 0.000 1.384 100 K HN 0.402 nan 8.250 nan 0.000 0.446 101 S N 0.763 116.477 115.700 0.023 0.000 2.502 101 S HA 0.401 4.872 4.470 0.001 0.000 0.304 101 S C -0.829 173.729 174.600 -0.070 0.000 1.097 101 S CA -0.769 57.447 58.200 0.028 0.000 1.045 101 S CB 1.609 64.852 63.200 0.073 0.000 1.019 101 S HN 0.380 nan 8.310 nan 0.000 0.481 102 V N 4.804 124.662 119.914 -0.092 0.000 2.370 102 V HA 0.499 4.620 4.120 0.001 0.000 0.283 102 V C -0.539 175.588 176.094 0.055 0.000 1.023 102 V CA -0.468 61.787 62.300 -0.075 0.000 0.857 102 V CB 1.003 32.757 31.823 -0.115 0.000 0.985 102 V HN 0.771 nan 8.190 nan 0.000 0.443 103 I N 3.985 124.520 120.570 -0.059 0.000 2.420 103 I HA 0.384 4.555 4.170 0.001 0.000 0.282 103 I C -0.043 175.951 176.117 -0.205 0.000 1.019 103 I CA -0.029 61.185 61.300 -0.143 0.000 1.130 103 I CB 1.611 39.437 38.000 -0.290 0.000 1.262 103 I HN 0.477 nan 8.210 nan 0.000 0.454 104 S N 6.064 121.624 115.700 -0.232 0.000 2.433 104 S HA 0.584 5.055 4.470 0.001 0.000 0.310 104 S C -0.571 173.808 174.600 -0.369 0.000 1.097 104 S CA -0.473 57.616 58.200 -0.185 0.000 1.103 104 S CB 0.503 63.657 63.200 -0.076 0.000 0.992 104 S HN 0.255 nan 8.310 nan 0.000 0.469 105 F N 2.649 122.537 119.950 -0.103 0.000 2.404 105 F HA 0.508 5.035 4.527 0.001 0.000 0.354 105 F C 0.446 176.132 175.800 -0.190 0.000 1.122 105 F CA -0.981 56.931 58.000 -0.147 0.000 1.080 105 F CB 1.074 39.939 39.000 -0.224 0.000 1.131 105 F HN 0.367 nan 8.300 nan 0.000 0.471 106 V N 0.441 120.296 119.914 -0.100 0.000 2.815 106 V HA 0.519 4.639 4.120 0.001 0.000 0.314 106 V C -0.102 175.950 176.094 -0.070 0.000 1.064 106 V CA -1.462 60.741 62.300 -0.161 0.000 0.952 106 V CB 1.286 32.908 31.823 -0.335 0.000 1.020 106 V HN 0.949 nan 8.190 nan 0.000 0.439 107 c N 5.069 123.660 118.600 -0.015 0.000 2.648 107 c HA 0.486 5.057 4.570 0.001 0.000 0.419 107 c C 0.455 174.605 174.090 0.101 0.000 1.352 107 c CA -0.108 56.255 56.329 0.056 0.000 1.816 107 c CB -0.720 41.828 42.510 0.064 0.000 2.598 107 c HN 1.124 nan 8.230 nan 0.000 0.598 108 R N 6.673 127.252 120.500 0.132 0.000 2.371 108 R HA 0.313 4.654 4.340 0.001 0.000 0.312 108 R C -2.051 174.315 176.300 0.110 0.000 0.980 108 R CA -1.398 54.792 56.100 0.150 0.000 0.867 108 R CB 1.582 32.002 30.300 0.201 0.000 1.163 108 R HN 0.531 nan 8.270 nan 0.000 0.492 109 P HA -0.152 nan 4.420 nan 0.000 0.218 109 P C -0.334 177.006 177.300 0.066 0.000 1.148 109 P CA 1.227 64.367 63.100 0.068 0.000 0.822 109 P CB 0.303 32.035 31.700 0.053 0.000 0.784 116 R N 1.380 121.605 120.500 -0.457 0.000 2.534 116 R HA 0.570 4.910 4.340 0.001 0.000 0.301 116 R C -2.654 172.966 176.300 -1.134 0.000 0.961 116 R CA -1.853 53.794 56.100 -0.755 0.000 0.871 116 R CB 1.525 31.645 30.300 -0.300 0.000 1.170 116 R HN 0.086 nan 8.270 nan 0.000 0.446 117 P HA 0.120 nan 4.420 nan 0.000 0.272 117 P C -0.983 176.146 177.300 -0.286 0.000 1.223 117 P CA -0.038 62.572 63.100 -0.816 0.000 0.784 117 P CB 1.015 32.335 31.700 -0.634 0.000 0.923 118 M N 1.427 120.990 119.600 -0.061 0.000 2.393 118 M HA 0.295 4.775 4.480 0.001 0.000 0.299 118 M C -0.567 175.802 176.300 0.115 0.000 1.103 118 M CA -1.126 54.194 55.300 0.033 0.000 0.910 118 M CB 2.378 34.969 32.600 -0.014 0.000 1.659 118 M HN 0.146 nan 8.290 nan 0.000 0.445 119 L N 4.898 126.146 121.223 0.040 0.000 2.315 119 L HA 0.370 4.710 4.340 0.001 0.000 0.283 119 L C 0.360 177.136 176.870 -0.156 0.000 1.089 119 L CA 0.420 55.095 54.840 -0.274 0.000 0.833 119 L CB 0.314 42.209 42.059 -0.274 0.000 1.170 119 L HN 0.839 nan 8.230 nan 0.000 0.442 120 I N 0.545 121.024 120.570 -0.153 0.000 3.526 120 I HA 0.360 4.531 4.170 0.001 0.000 0.294 120 I C 0.609 176.698 176.117 -0.047 0.000 1.229 120 I CA 0.036 61.298 61.300 -0.062 0.000 1.408 120 I CB 0.255 38.236 38.000 -0.031 0.000 1.127 120 I HN 0.564 nan 8.210 nan 0.000 0.439 121 S N 0.834 116.510 115.700 -0.040 0.000 2.533 121 S HA 0.578 5.048 4.470 0.001 0.000 0.271 121 S C -1.360 173.287 174.600 0.078 0.000 1.143 121 S CA -0.634 57.587 58.200 0.035 0.000 0.891 121 S CB 2.205 65.437 63.200 0.053 0.000 1.105 121 S HN 0.304 nan 8.310 nan 0.000 0.468 122 L N 3.643 124.926 121.223 0.099 0.000 2.324 122 L HA 0.501 4.842 4.340 0.001 0.000 0.274 122 L C -1.097 175.871 176.870 0.163 0.000 1.012 122 L CA -0.565 54.352 54.840 0.127 0.000 0.859 122 L CB 0.949 43.102 42.059 0.158 0.000 1.224 122 L HN 0.657 nan 8.230 nan 0.000 0.429 123 D N 4.063 124.593 120.400 0.216 0.000 2.352 123 D HA 0.057 4.698 4.640 0.001 0.000 0.245 123 D C 0.905 177.286 176.300 0.134 0.000 1.224 123 D CA -0.181 53.930 54.000 0.185 0.000 0.879 123 D CB 1.115 42.074 40.800 0.265 0.000 1.057 123 D HN 0.214 nan 8.370 nan 0.000 0.491 124 K N 2.708 123.172 120.400 0.108 0.000 2.280 124 K HA -0.185 4.136 4.320 0.001 0.000 0.202 124 K C 1.552 178.184 176.600 0.052 0.000 1.047 124 K CA 0.729 57.068 56.287 0.086 0.000 0.942 124 K CB -0.154 32.389 32.500 0.072 0.000 0.739 124 K HN 0.640 nan 8.250 nan 0.000 0.457 125 Q N 0.228 120.061 119.800 0.056 0.000 2.167 125 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 125 Q C 0.960 176.978 176.000 0.030 0.000 0.970 125 Q CA 1.820 57.647 55.803 0.039 0.000 0.855 125 Q CB 0.231 28.996 28.738 0.045 0.000 0.911 125 Q HN 0.395 nan 8.270 nan 0.000 0.438 126 T N -4.864 109.717 114.554 0.044 0.000 3.043 126 T HA 0.161 4.512 4.350 0.001 0.000 0.272 126 T C 0.566 175.266 174.700 -0.001 0.000 0.990 126 T CA 0.172 62.288 62.100 0.027 0.000 0.897 126 T CB -0.299 68.605 68.868 0.060 0.000 1.111 126 T HN 0.334 nan 8.240 nan 0.000 0.529 127 c N 2.273 120.875 118.600 0.003 0.000 4.028 127 c HA -0.122 4.449 4.570 0.001 0.000 0.300 127 c C 0.541 174.686 174.090 0.091 0.000 1.399 127 c CA 0.622 56.951 56.329 0.001 0.000 2.051 127 c CB -3.254 39.105 42.510 -0.253 0.000 1.318 127 c HN 0.734 nan 8.230 nan 0.000 0.696 128 T N 1.405 115.976 114.554 0.028 0.000 2.770 128 T HA 0.573 4.923 4.350 0.001 0.000 0.283 128 T C -0.086 174.487 174.700 -0.210 0.000 0.988 128 T CA -0.473 61.532 62.100 -0.158 0.000 0.957 128 T CB 1.076 69.701 68.868 -0.406 0.000 0.930 128 T HN 0.140 nan 8.240 nan 0.000 0.443 129 L N 4.034 125.133 121.223 -0.207 0.000 2.281 129 L HA 0.441 4.781 4.340 0.001 0.000 0.285 129 L C -0.491 176.116 176.870 -0.438 0.000 1.074 129 L CA 0.023 54.700 54.840 -0.272 0.000 0.817 129 L CB -0.200 41.739 42.059 -0.199 0.000 1.168 129 L HN 0.552 nan 8.230 nan 0.000 0.434 130 F N 3.849 123.626 119.950 -0.289 0.000 2.404 130 F HA 0.538 5.065 4.527 0.001 0.000 0.354 130 F C -0.047 175.510 175.800 -0.404 0.000 1.122 130 F CA -0.275 57.602 58.000 -0.204 0.000 1.080 130 F CB 0.703 39.632 39.000 -0.119 0.000 1.131 130 F HN 0.183 nan 8.300 nan 0.000 0.471 131 F N 0.987 120.970 119.950 0.054 0.000 2.538 131 F HA 0.663 5.190 4.527 0.001 0.000 0.325 131 F C 0.125 175.889 175.800 -0.060 0.000 1.066 131 F CA -0.852 57.131 58.000 -0.029 0.000 0.946 131 F CB 2.142 41.079 39.000 -0.105 0.000 1.199 131 F HN 0.374 nan 8.300 nan 0.000 0.473 132 S N 0.876 116.646 115.700 0.116 0.000 2.568 132 S HA 0.663 5.134 4.470 0.001 0.000 0.293 132 S C -2.000 172.636 174.600 0.061 0.000 1.089 132 S CA -0.621 57.594 58.200 0.025 0.000 0.945 132 S CB 2.243 65.477 63.200 0.056 0.000 1.077 132 S HN 0.712 nan 8.310 nan 0.000 0.485 133 W N 3.563 124.706 121.300 -0.261 0.000 2.934 133 W HA 0.348 5.009 4.660 0.001 0.000 0.333 133 W C -1.517 174.941 176.519 -0.102 0.000 1.035 133 W CA -0.777 56.464 57.345 -0.173 0.000 1.256 133 W CB 0.663 29.887 29.460 -0.393 0.000 1.306 133 W HN 0.876 nan 8.180 nan 0.000 0.430 134 H N 3.943 123.215 119.070 0.337 0.000 2.723 134 H HA 0.353 4.910 4.556 0.001 0.000 0.294 134 H C 0.081 175.597 175.328 0.312 0.000 1.079 134 H CA 0.552 56.743 56.048 0.239 0.000 1.411 134 H CB 1.678 31.520 29.762 0.134 0.000 1.439 134 H HN 0.154 nan 8.280 nan 0.000 0.474 135 T N 3.621 118.339 114.554 0.272 0.000 2.923 135 T HA 0.144 4.495 4.350 0.001 0.000 0.311 135 T C -2.051 172.722 174.700 0.122 0.000 1.183 135 T CA -1.824 60.391 62.100 0.193 0.000 1.020 135 T CB 1.807 70.702 68.868 0.045 0.000 1.165 135 T HN 0.265 nan 8.240 nan 0.000 0.482 136 P HA 0.048 nan 4.420 nan 0.000 0.228 136 P C 1.531 178.886 177.300 0.092 0.000 1.151 136 P CA 0.610 63.767 63.100 0.094 0.000 0.770 136 P CB 0.073 31.824 31.700 0.084 0.000 0.786 137 L N -0.877 120.382 121.223 0.060 0.000 2.376 137 L HA 0.003 4.344 4.340 0.001 0.000 0.219 137 L C 2.254 179.215 176.870 0.153 0.000 1.133 137 L CA 0.989 55.863 54.840 0.056 0.000 0.816 137 L CB -0.689 41.325 42.059 -0.075 0.000 0.933 137 L HN -0.053 nan 8.230 nan 0.000 0.449 138 A N -1.695 121.197 122.820 0.119 0.000 2.387 138 A HA 0.161 4.482 4.320 0.001 0.000 0.234 138 A C 0.618 178.335 177.584 0.222 0.000 1.253 138 A CA -0.324 51.778 52.037 0.108 0.000 0.894 138 A CB -0.408 18.599 19.000 0.011 0.000 0.963 138 A HN 0.356 nan 8.150 nan 0.000 0.508 139 c N 1.039 119.789 118.600 0.250 0.000 2.370 139 c HA 0.628 5.199 4.570 0.001 0.000 0.354 139 c C 0.516 174.667 174.090 0.102 0.000 1.218 139 c CA -0.616 55.819 56.329 0.177 0.000 2.154 139 c CB 0.522 43.087 42.510 0.092 0.000 2.391 139 c HN 0.760 nan 8.230 nan 0.000 0.540 140 E N 0.000 120.160 120.200 -0.067 0.000 2.725 140 E HA 0.000 4.351 4.350 0.001 0.000 0.291 140 E CA 0.000 56.094 56.400 -0.510 0.000 0.976 140 E CB 0.000 29.104 29.700 -0.994 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440