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 1wbi_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGEW DNDLGSIMTI GAVNDNGEFD GTYITAVADN PGNITLSPLL DATA SEQUENCE GIQHKRASQP TFGFTVHWNF SESTSVFVGQ cFVDRSGKEV LKTKWLQRLA DATA SEQUENCE VDDISDDWIA TRVGNNDFTR Q 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 R N 1.667 122.166 120.500 -0.003 0.000 2.539 2 R HA 0.334 4.675 4.340 0.001 0.000 0.275 2 R C -0.127 176.180 176.300 0.013 0.000 1.077 2 R CA -0.538 55.566 56.100 0.007 0.000 1.097 2 R CB 0.559 30.866 30.300 0.012 0.000 1.018 2 R HN 0.661 nan 8.270 nan 0.000 0.483 3 K N 1.976 122.390 120.400 0.023 0.000 2.380 3 K HA -0.005 4.316 4.320 0.001 0.000 0.267 3 K C 0.417 177.048 176.600 0.052 0.000 0.990 3 K CA 0.171 56.483 56.287 0.041 0.000 0.946 3 K CB 0.325 32.855 32.500 0.051 0.000 0.937 3 K HN 0.897 nan 8.250 nan 0.000 0.491 4 c N 0.940 119.590 118.600 0.084 0.000 4.358 4 c HA -0.152 4.419 4.570 0.001 0.000 0.287 4 c C 0.869 174.970 174.090 0.018 0.000 1.414 4 c CA 0.826 57.197 56.329 0.070 0.000 1.949 4 c CB -2.575 39.965 42.510 0.049 0.000 1.274 4 c HN 0.776 nan 8.230 nan 0.000 0.793 5 S N -0.485 115.227 115.700 0.020 0.000 2.499 5 S HA 0.530 5.001 4.470 0.001 0.000 0.275 5 S C 0.995 175.580 174.600 -0.026 0.000 1.257 5 S CA -0.695 57.490 58.200 -0.025 0.000 1.050 5 S CB 0.432 63.620 63.200 -0.021 0.000 0.937 5 S HN 0.460 nan 8.310 nan 0.000 0.490 6 L N 3.797 124.905 121.223 -0.192 0.000 2.275 6 L HA -0.014 4.326 4.340 0.001 0.000 0.215 6 L C 1.236 178.068 176.870 -0.063 0.000 1.119 6 L CA 0.393 55.067 54.840 -0.276 0.000 0.790 6 L CB -0.930 40.593 42.059 -0.894 0.000 0.919 6 L HN 0.602 nan 8.230 nan 0.000 0.443 7 T N 0.869 115.348 114.554 -0.125 0.000 2.891 7 T HA 0.314 4.665 4.350 0.001 0.000 0.296 7 T C 0.601 175.277 174.700 -0.041 0.000 1.025 7 T CA 0.907 62.960 62.100 -0.079 0.000 1.149 7 T CB 0.501 69.327 68.868 -0.070 0.000 1.007 7 T HN 0.651 nan 8.240 nan 0.000 0.528 8 G N 2.990 111.752 108.800 -0.064 0.000 2.298 8 G HA2 0.194 4.155 3.960 0.001 0.000 0.309 8 G HA3 0.194 4.155 3.960 0.001 0.000 0.309 8 G C -1.910 172.878 174.900 -0.187 0.000 1.279 8 G CA -1.008 43.989 45.100 -0.172 0.000 1.042 8 G HN 0.603 nan 8.290 nan 0.000 0.480 9 E N -0.704 119.279 120.200 -0.362 0.000 2.187 9 E HA 0.708 5.059 4.350 0.001 0.000 0.268 9 E C -1.202 175.150 176.600 -0.413 0.000 0.896 9 E CA -0.222 56.032 56.400 -0.244 0.000 0.766 9 E CB 1.470 31.072 29.700 -0.163 0.000 1.142 9 E HN 0.555 nan 8.360 nan 0.000 0.408 10 W N 1.441 122.704 121.300 -0.061 0.000 2.950 10 W HA 0.434 5.094 4.660 0.001 0.000 0.340 10 W C -0.826 175.741 176.519 0.080 0.000 1.139 10 W CA -0.635 56.726 57.345 0.027 0.000 1.188 10 W CB 1.542 31.025 29.460 0.039 0.000 1.426 10 W HN 0.439 nan 8.180 nan 0.000 0.531 11 D N 0.160 120.775 120.400 0.357 0.000 2.493 11 D HA 0.546 5.187 4.640 0.001 0.000 0.239 11 D C -0.607 175.771 176.300 0.130 0.000 1.049 11 D CA -0.808 53.317 54.000 0.209 0.000 1.008 11 D CB 1.066 41.913 40.800 0.078 0.000 1.398 11 D HN 0.279 nan 8.370 nan 0.000 0.513 12 N N -1.468 117.164 118.700 -0.113 0.000 2.653 12 N HA 0.203 4.944 4.740 0.001 0.000 0.294 12 N C 0.318 175.753 175.510 -0.125 0.000 1.305 12 N CA -0.695 52.153 53.050 -0.337 0.000 0.827 12 N CB 0.607 38.516 38.487 -0.963 0.000 1.415 12 N HN 0.462 nan 8.380 nan 0.000 0.546 13 D N -0.480 119.860 120.400 -0.100 0.000 2.310 13 D HA -0.126 4.515 4.640 0.001 0.000 0.212 13 D C 1.134 177.440 176.300 0.010 0.000 0.965 13 D CA 0.798 54.791 54.000 -0.013 0.000 0.879 13 D CB -0.008 40.803 40.800 0.017 0.000 0.921 13 D HN 0.469 nan 8.370 nan 0.000 0.510 14 L N -0.525 120.705 121.223 0.010 0.000 2.567 14 L HA 0.230 4.570 4.340 0.001 0.000 0.225 14 L C 1.749 178.635 176.870 0.026 0.000 1.119 14 L CA 0.575 55.438 54.840 0.039 0.000 0.871 14 L CB 0.112 42.215 42.059 0.074 0.000 1.036 14 L HN 0.290 nan 8.230 nan 0.000 0.459 15 G N -0.720 108.084 108.800 0.008 0.000 2.176 15 G HA2 -0.242 3.719 3.960 0.001 0.000 0.232 15 G HA3 -0.242 3.719 3.960 0.001 0.000 0.232 15 G C 0.306 175.211 174.900 0.008 0.000 0.986 15 G CA 0.134 45.239 45.100 0.008 0.000 0.643 15 G HN 0.265 nan 8.290 nan 0.000 0.522 16 S N -0.052 115.656 115.700 0.013 0.000 2.585 16 S HA 0.643 5.113 4.470 0.001 0.000 0.273 16 S C 0.390 174.946 174.600 -0.074 0.000 1.339 16 S CA 0.228 58.428 58.200 -0.001 0.000 1.028 16 S CB 1.113 64.373 63.200 0.100 0.000 0.906 16 S HN 0.423 nan 8.310 nan 0.000 0.528 17 I N 2.297 122.775 120.570 -0.152 0.000 2.498 17 I HA 0.462 4.632 4.170 0.001 0.000 0.290 17 I C -0.413 175.542 176.117 -0.268 0.000 1.032 17 I CA -0.275 60.955 61.300 -0.117 0.000 1.073 17 I CB 1.754 39.724 38.000 -0.051 0.000 1.251 17 I HN 0.481 nan 8.210 nan 0.000 0.426 18 M N 5.246 124.751 119.600 -0.157 0.000 2.395 18 M HA 0.553 5.034 4.480 0.001 0.000 0.307 18 M C -1.502 174.778 176.300 -0.033 0.000 1.091 18 M CA -0.042 55.135 55.300 -0.206 0.000 0.919 18 M CB 2.152 34.584 32.600 -0.280 0.000 1.662 18 M HN 0.521 nan 8.290 nan 0.000 0.440 19 T N 5.624 120.147 114.554 -0.051 0.000 2.824 19 T HA 0.638 4.989 4.350 0.001 0.000 0.282 19 T C -0.665 174.004 174.700 -0.051 0.000 0.993 19 T CA -0.470 61.616 62.100 -0.023 0.000 0.967 19 T CB 1.138 69.990 68.868 -0.028 0.000 0.960 19 T HN 0.575 nan 8.240 nan 0.000 0.441 20 I N 1.977 122.517 120.570 -0.050 0.000 2.474 20 I HA 0.545 4.715 4.170 0.001 0.000 0.294 20 I C 1.062 177.143 176.117 -0.060 0.000 1.005 20 I CA -0.825 60.414 61.300 -0.101 0.000 1.113 20 I CB 1.942 39.768 38.000 -0.291 0.000 1.289 20 I HN 0.739 nan 8.210 nan 0.000 0.436 21 G N 3.340 112.133 108.800 -0.013 0.000 2.494 21 G HA2 0.556 4.517 3.960 0.001 0.000 0.270 21 G HA3 0.556 4.517 3.960 0.001 0.000 0.270 21 G C -0.138 174.759 174.900 -0.004 0.000 1.423 21 G CA -0.446 44.653 45.100 -0.001 0.000 1.055 21 G HN 0.757 nan 8.290 nan 0.000 0.536 22 A N -1.405 121.420 122.820 0.008 0.000 2.498 22 A HA 0.454 4.775 4.320 0.001 0.000 0.239 22 A C 0.040 177.651 177.584 0.045 0.000 1.068 22 A CA -0.111 51.932 52.037 0.009 0.000 0.766 22 A CB 0.306 19.310 19.000 0.007 0.000 1.003 22 A HN 0.711 nan 8.150 nan 0.000 0.497 23 V N 4.617 124.551 119.914 0.034 0.000 2.383 23 V HA 0.192 4.313 4.120 0.001 0.000 0.275 23 V C 0.476 176.605 176.094 0.058 0.000 1.036 23 V CA -0.691 61.657 62.300 0.080 0.000 0.889 23 V CB 0.721 32.569 31.823 0.042 0.000 0.985 23 V HN 1.097 nan 8.190 nan 0.000 0.459 24 N N 3.361 122.099 118.700 0.065 0.000 2.322 24 N HA 0.100 4.840 4.740 0.001 0.000 0.270 24 N C 0.592 176.120 175.510 0.030 0.000 1.286 24 N CA -0.446 52.625 53.050 0.035 0.000 0.948 24 N CB 0.316 38.817 38.487 0.023 0.000 1.164 24 N HN 0.415 nan 8.380 nan 0.000 0.551 25 D N -1.160 119.250 120.400 0.017 0.000 2.218 25 D HA -0.096 4.545 4.640 0.001 0.000 0.204 25 D C 0.370 176.677 176.300 0.012 0.000 0.976 25 D CA 1.094 55.102 54.000 0.014 0.000 0.853 25 D CB -0.237 40.568 40.800 0.008 0.000 0.939 25 D HN 0.489 nan 8.370 nan 0.000 0.481 26 N N -0.603 118.102 118.700 0.008 0.000 2.270 26 N HA 0.124 4.865 4.740 0.001 0.000 0.198 26 N C 1.181 176.689 175.510 -0.003 0.000 1.117 26 N CA 0.705 53.752 53.050 -0.005 0.000 0.845 26 N CB 1.223 39.701 38.487 -0.016 0.000 0.980 26 N HN 0.213 nan 8.380 nan 0.000 0.486 27 G N 0.802 109.622 108.800 0.033 0.000 2.176 27 G HA2 -0.256 3.705 3.960 0.001 0.000 0.253 27 G HA3 -0.256 3.705 3.960 0.001 0.000 0.253 27 G C -0.146 174.841 174.900 0.146 0.000 0.979 27 G CA -0.201 44.949 45.100 0.083 0.000 0.641 27 G HN 0.405 nan 8.290 nan 0.000 0.530 28 E N -0.322 119.918 120.200 0.066 0.000 2.366 28 E HA 0.602 4.953 4.350 0.001 0.000 0.266 28 E C 0.034 176.700 176.600 0.110 0.000 1.051 28 E CA 0.048 56.441 56.400 -0.012 0.000 0.884 28 E CB 0.589 30.255 29.700 -0.057 0.000 1.006 28 E HN 0.696 nan 8.360 nan 0.000 0.417 29 F N -0.683 119.248 119.950 -0.032 0.000 2.678 29 F HA 0.428 4.956 4.527 0.001 0.000 0.308 29 F C -1.236 174.527 175.800 -0.061 0.000 1.118 29 F CA -1.388 56.581 58.000 -0.052 0.000 0.959 29 F CB 1.063 40.019 39.000 -0.074 0.000 1.305 29 F HN 0.325 nan 8.300 nan 0.000 0.443 30 D N 0.168 120.655 120.400 0.144 0.000 2.506 30 D HA 0.884 5.525 4.640 0.001 0.000 0.254 30 D C -0.144 176.220 176.300 0.106 0.000 1.089 30 D CA -0.716 53.322 54.000 0.063 0.000 1.050 30 D CB 1.558 42.357 40.800 -0.001 0.000 1.221 30 D HN 1.162 nan 8.370 nan 0.000 0.589 31 G N -1.811 107.005 108.800 0.027 0.000 2.340 31 G HA2 0.541 4.501 3.960 0.001 0.000 0.299 31 G HA3 0.541 4.501 3.960 0.001 0.000 0.299 31 G C -1.324 173.572 174.900 -0.006 0.000 1.291 31 G CA -0.254 44.844 45.100 -0.004 0.000 0.841 31 G HN 1.043 nan 8.290 nan 0.000 0.500 32 T N -2.742 111.812 114.554 0.000 0.000 2.906 32 T HA 0.745 5.096 4.350 0.001 0.000 0.295 32 T C -1.612 173.142 174.700 0.090 0.000 1.075 32 T CA -0.771 61.359 62.100 0.050 0.000 1.005 32 T CB 2.397 71.293 68.868 0.048 0.000 1.136 32 T HN 1.123 nan 8.240 nan 0.000 0.498 33 Y N 0.883 121.201 120.300 0.031 0.000 2.396 33 Y HA 0.622 5.173 4.550 0.001 0.000 0.332 33 Y C -1.315 174.714 175.900 0.214 0.000 1.034 33 Y CA -1.220 56.937 58.100 0.095 0.000 1.057 33 Y CB 1.481 39.972 38.460 0.052 0.000 1.220 33 Y HN 0.744 nan 8.280 nan 0.000 0.440 34 I N 5.563 126.232 120.570 0.165 0.000 2.371 34 I HA 0.177 4.348 4.170 0.001 0.000 0.282 34 I C 0.203 176.472 176.117 0.253 0.000 1.031 34 I CA -0.488 60.948 61.300 0.227 0.000 1.180 34 I CB 1.436 39.486 38.000 0.083 0.000 1.336 34 I HN 0.554 nan 8.210 nan 0.000 0.467 35 T N 4.072 118.923 114.554 0.496 0.000 2.919 35 T HA 0.281 4.632 4.350 0.001 0.000 0.302 35 T C 1.175 175.960 174.700 0.143 0.000 1.031 35 T CA -0.021 62.319 62.100 0.399 0.000 1.127 35 T CB 1.204 70.270 68.868 0.330 0.000 0.952 35 T HN 0.707 nan 8.240 nan 0.000 0.540 36 A N 4.149 127.031 122.820 0.103 0.000 2.123 36 A HA 0.388 4.709 4.320 0.001 0.000 0.214 36 A C 0.818 178.404 177.584 0.005 0.000 1.152 36 A CA 0.874 52.933 52.037 0.036 0.000 0.728 36 A CB -0.241 18.779 19.000 0.034 0.000 0.814 36 A HN 1.059 nan 8.150 nan 0.000 0.464 37 V N -5.486 114.428 119.914 0.001 0.000 3.007 37 V HA 0.953 5.073 4.120 0.001 0.000 0.311 37 V C -0.585 175.458 176.094 -0.086 0.000 1.120 37 V CA -0.483 61.796 62.300 -0.034 0.000 0.980 37 V CB 1.148 32.964 31.823 -0.012 0.000 1.033 37 V HN 1.140 nan 8.190 nan 0.000 0.429 38 A N 1.290 124.058 122.820 -0.086 0.000 2.566 38 A HA 0.607 4.928 4.320 0.001 0.000 0.290 38 A C 0.178 177.723 177.584 -0.065 0.000 1.071 38 A CA 0.071 52.048 52.037 -0.100 0.000 0.658 38 A CB 1.069 20.069 19.000 -0.000 0.000 1.285 38 A HN 0.802 nan 8.150 nan 0.000 0.427 39 D N 0.418 120.777 120.400 -0.068 0.000 2.123 39 D HA -0.104 4.537 4.640 0.001 0.000 0.196 39 D C -0.265 176.026 176.300 -0.016 0.000 0.992 39 D CA 1.406 55.381 54.000 -0.042 0.000 0.833 39 D CB 0.129 40.898 40.800 -0.052 0.000 0.954 39 D HN 0.441 nan 8.370 nan 0.000 0.455 40 N N 0.513 119.219 118.700 0.010 0.000 2.804 40 N HA 0.132 4.873 4.740 0.001 0.000 0.251 40 N C -2.000 173.490 175.510 -0.032 0.000 1.250 40 N CA -1.048 52.005 53.050 0.005 0.000 0.820 40 N CB 2.076 40.583 38.487 0.035 0.000 1.156 40 N HN 0.033 nan 8.380 nan 0.000 0.512 41 P HA -0.068 nan 4.420 nan 0.000 0.220 41 P C 1.419 178.639 177.300 -0.134 0.000 1.148 41 P CA 0.828 63.864 63.100 -0.106 0.000 0.803 41 P CB 0.327 31.985 31.700 -0.070 0.000 0.782 42 G N 0.152 108.899 108.800 -0.090 0.000 2.470 42 G HA2 -0.226 3.735 3.960 0.001 0.000 0.220 42 G HA3 -0.226 3.735 3.960 0.001 0.000 0.220 42 G C 1.284 176.115 174.900 -0.115 0.000 1.121 42 G CA 0.484 45.534 45.100 -0.084 0.000 0.766 42 G HN 0.289 nan 8.290 nan 0.000 0.553 43 N N -0.209 118.404 118.700 -0.145 0.000 2.412 43 N HA 0.173 4.914 4.740 0.001 0.000 0.184 43 N C 0.526 175.745 175.510 -0.484 0.000 1.101 43 N CA -0.222 52.736 53.050 -0.153 0.000 0.881 43 N CB 0.241 38.745 38.487 0.029 0.000 0.969 43 N HN 0.277 nan 8.380 nan 0.000 0.459 44 I N 1.399 121.540 120.570 -0.713 0.000 2.752 44 I HA -0.065 4.105 4.170 0.001 0.000 0.289 44 I C 0.582 176.342 176.117 -0.595 0.000 1.197 44 I CA 0.420 61.010 61.300 -1.184 0.000 1.432 44 I CB 0.165 37.776 38.000 -0.648 0.000 1.359 44 I HN 0.156 nan 8.210 nan 0.000 0.571 45 T N 4.220 118.508 114.554 -0.444 0.000 2.896 45 T HA 0.442 4.793 4.350 0.001 0.000 0.297 45 T C -0.388 174.450 174.700 0.230 0.000 1.108 45 T CA -1.012 61.097 62.100 0.015 0.000 1.004 45 T CB 1.471 70.416 68.868 0.130 0.000 1.159 45 T HN 0.487 nan 8.240 nan 0.000 0.499 46 L N 2.042 123.378 121.223 0.188 0.000 2.615 46 L HA 0.357 4.697 4.340 0.001 0.000 0.284 46 L C -0.400 176.642 176.870 0.286 0.000 1.237 46 L CA 0.625 55.600 54.840 0.225 0.000 0.905 46 L CB 0.248 42.388 42.059 0.135 0.000 1.149 46 L HN 0.884 nan 8.230 nan 0.000 0.499 47 S N 5.652 121.539 115.700 0.313 0.000 2.548 47 S HA 0.618 5.089 4.470 0.001 0.000 0.286 47 S C -2.621 172.048 174.600 0.115 0.000 1.098 47 S CA -0.945 57.401 58.200 0.244 0.000 0.930 47 S CB 2.135 65.507 63.200 0.287 0.000 1.070 47 S HN 0.556 nan 8.310 nan 0.000 0.480 48 P HA 0.561 nan 4.420 nan 0.000 0.279 48 P C -1.384 175.886 177.300 -0.050 0.000 1.252 48 P CA -0.665 62.438 63.100 0.005 0.000 0.811 48 P CB 0.612 32.301 31.700 -0.018 0.000 1.035 49 L N 0.301 121.498 121.223 -0.045 0.000 2.376 49 L HA 0.891 5.231 4.340 0.001 0.000 0.258 49 L C -1.457 175.378 176.870 -0.057 0.000 1.013 49 L CA -1.108 53.703 54.840 -0.049 0.000 0.822 49 L CB 1.607 43.627 42.059 -0.065 0.000 1.388 49 L HN 0.179 nan 8.230 nan 0.000 0.413 50 L N 0.667 121.851 121.223 -0.064 0.000 2.482 50 L HA 1.025 5.366 4.340 0.001 0.000 0.263 50 L C -0.259 176.449 176.870 -0.270 0.000 0.957 50 L CA 0.536 55.271 54.840 -0.174 0.000 0.836 50 L CB 1.886 43.865 42.059 -0.133 0.000 1.324 50 L HN 1.112 nan 8.230 nan 0.000 0.406 51 G N 3.803 112.163 108.800 -0.733 0.000 2.619 51 G HA2 0.697 4.658 3.960 0.001 0.000 0.305 51 G HA3 0.697 4.658 3.960 0.001 0.000 0.305 51 G C -1.895 172.369 174.900 -1.059 0.000 1.330 51 G CA -0.547 44.070 45.100 -0.805 0.000 0.789 51 G HN 0.578 nan 8.290 nan 0.000 0.487 52 I N 0.201 120.498 120.570 -0.454 0.000 2.656 52 I HA 0.393 4.563 4.170 0.001 0.000 0.292 52 I C -0.599 175.701 176.117 0.304 0.000 1.144 52 I CA -0.854 60.395 61.300 -0.084 0.000 1.038 52 I CB 2.483 40.434 38.000 -0.081 0.000 1.244 52 I HN 0.760 nan 8.210 nan 0.000 0.420 53 Q N 4.254 124.292 119.800 0.396 0.000 2.348 53 Q HA 0.542 4.883 4.340 0.001 0.000 0.271 53 Q C -1.040 175.047 176.000 0.145 0.000 1.067 53 Q CA -0.917 55.097 55.803 0.351 0.000 0.839 53 Q CB 2.045 30.962 28.738 0.297 0.000 1.354 53 Q HN 0.527 nan 8.270 nan 0.000 0.447 54 H N 0.778 119.935 119.070 0.144 0.000 2.679 54 H HA 0.140 4.697 4.556 0.001 0.000 0.369 54 H C -0.126 175.243 175.328 0.069 0.000 1.178 54 H CA 0.203 56.302 56.048 0.085 0.000 1.419 54 H CB 1.341 31.139 29.762 0.060 0.000 1.458 54 H HN 0.696 nan 8.280 nan 0.000 0.605 55 K N 1.055 121.552 120.400 0.161 0.000 2.474 55 K HA 0.120 4.441 4.320 0.001 0.000 0.204 55 K C 2.012 178.661 176.600 0.082 0.000 1.220 55 K CA -0.123 56.223 56.287 0.097 0.000 0.966 55 K CB 0.752 33.291 32.500 0.064 0.000 1.049 55 K HN 0.379 nan 8.250 nan 0.000 0.554 56 R N 1.474 122.030 120.500 0.094 0.000 2.066 56 R HA 0.060 4.401 4.340 0.001 0.000 0.232 56 R C 0.932 177.261 176.300 0.048 0.000 1.131 56 R CA 0.937 57.075 56.100 0.063 0.000 0.955 56 R CB -0.195 30.143 30.300 0.064 0.000 0.851 56 R HN 0.034 nan 8.270 nan 0.000 0.432 57 A N 0.825 123.673 122.820 0.046 0.000 2.425 57 A HA 0.086 4.406 4.320 0.001 0.000 0.249 57 A C 1.230 178.830 177.584 0.027 0.000 1.084 57 A CA 0.181 52.231 52.037 0.022 0.000 0.781 57 A CB 0.558 19.553 19.000 -0.009 0.000 1.019 57 A HN 0.417 nan 8.150 nan 0.000 0.490 58 S N 1.256 116.971 115.700 0.025 0.000 2.447 58 S HA -0.098 4.373 4.470 0.001 0.000 0.233 58 S C 0.643 175.256 174.600 0.022 0.000 1.006 58 S CA 1.270 59.489 58.200 0.031 0.000 0.957 58 S CB -0.162 63.061 63.200 0.039 0.000 0.773 58 S HN 0.727 nan 8.310 nan 0.000 0.507 59 Q N 2.320 122.115 119.800 -0.007 0.000 2.849 59 Q HA 0.385 4.725 4.340 0.001 0.000 0.289 59 Q C -2.775 173.146 176.000 -0.132 0.000 1.012 59 Q CA -2.019 53.732 55.803 -0.087 0.000 0.899 59 Q CB 1.603 30.284 28.738 -0.096 0.000 1.235 59 Q HN 0.452 nan 8.270 nan 0.000 0.457 60 P HA 0.029 nan 4.420 nan 0.000 0.277 60 P C 0.068 177.395 177.300 0.044 0.000 1.240 60 P CA -0.065 63.047 63.100 0.019 0.000 0.798 60 P CB 1.220 32.990 31.700 0.118 0.000 0.979 61 T N -0.054 114.505 114.554 0.008 0.000 2.849 61 T HA 0.651 5.002 4.350 0.001 0.000 0.284 61 T C -0.155 174.711 174.700 0.277 0.000 1.004 61 T CA -0.246 61.862 62.100 0.013 0.000 1.021 61 T CB 0.071 68.882 68.868 -0.096 0.000 1.013 61 T HN 0.474 nan 8.240 nan 0.000 0.527 62 F N -2.253 117.775 119.950 0.131 0.000 2.741 62 F HA 0.797 5.324 4.527 0.001 0.000 0.311 62 F C -0.599 175.299 175.800 0.163 0.000 1.149 62 F CA -0.999 57.113 58.000 0.186 0.000 0.930 62 F CB 1.026 40.142 39.000 0.193 0.000 1.312 62 F HN 0.986 nan 8.300 nan 0.000 0.450 63 G N 0.452 109.499 108.800 0.412 0.000 2.692 63 G HA2 0.773 4.734 3.960 0.001 0.000 0.291 63 G HA3 0.773 4.734 3.960 0.001 0.000 0.291 63 G C -2.215 172.934 174.900 0.414 0.000 1.423 63 G CA -0.739 44.510 45.100 0.248 0.000 0.843 63 G HN 1.404 nan 8.290 nan 0.000 0.486 64 F N -1.809 118.281 119.950 0.232 0.000 2.693 64 F HA 0.819 5.347 4.527 0.001 0.000 0.309 64 F C -0.707 175.156 175.800 0.105 0.000 1.129 64 F CA -1.235 56.824 58.000 0.098 0.000 0.948 64 F CB 1.417 40.502 39.000 0.142 0.000 1.315 64 F HN 0.469 nan 8.300 nan 0.000 0.447 65 T N 1.993 116.690 114.554 0.238 0.000 2.797 65 T HA 0.644 4.995 4.350 0.001 0.000 0.279 65 T C -1.033 173.716 174.700 0.082 0.000 0.991 65 T CA -0.628 61.534 62.100 0.103 0.000 0.979 65 T CB 1.721 70.599 68.868 0.017 0.000 0.943 65 T HN 0.581 nan 8.240 nan 0.000 0.444 66 V N 4.353 124.212 119.914 -0.092 0.000 2.357 66 V HA 0.270 4.390 4.120 0.001 0.000 0.284 66 V C 0.095 175.808 176.094 -0.636 0.000 1.018 66 V CA -0.930 61.096 62.300 -0.455 0.000 0.841 66 V CB 0.996 32.246 31.823 -0.954 0.000 0.991 66 V HN 0.849 nan 8.190 nan 0.000 0.437 67 H N 5.063 123.833 119.070 -0.499 0.000 2.820 67 H HA 0.183 4.740 4.556 0.001 0.000 0.278 67 H C -0.883 174.218 175.328 -0.379 0.000 1.142 67 H CA -0.754 55.081 56.048 -0.356 0.000 1.346 67 H CB 0.319 29.978 29.762 -0.172 0.000 1.438 67 H HN 0.672 nan 8.280 nan 0.000 0.473 68 W N 5.271 126.360 121.300 -0.352 0.000 2.308 68 W HA 0.047 4.707 4.660 0.001 0.000 0.324 68 W C 1.129 177.379 176.519 -0.448 0.000 1.387 68 W CA -0.686 56.397 57.345 -0.436 0.000 1.250 68 W CB 0.407 29.427 29.460 -0.733 0.000 1.257 68 W HN 0.576 nan 8.180 nan 0.000 0.554 69 N N 1.893 120.658 118.700 0.110 0.000 2.398 69 N HA -0.003 4.737 4.740 0.001 0.000 0.188 69 N C 0.733 176.362 175.510 0.198 0.000 1.122 69 N CA 0.492 53.661 53.050 0.198 0.000 0.866 69 N CB -0.100 38.567 38.487 0.301 0.000 0.970 69 N HN 0.489 nan 8.380 nan 0.000 0.462 70 F N -1.768 118.263 119.950 0.134 0.000 2.706 70 F HA 0.508 5.035 4.527 0.001 0.000 0.313 70 F C 0.462 176.286 175.800 0.039 0.000 1.096 70 F CA -0.750 57.297 58.000 0.078 0.000 1.219 70 F CB -0.148 38.894 39.000 0.070 0.000 1.051 70 F HN -0.152 nan 8.300 nan 0.000 0.568 71 S N -0.990 114.534 115.700 -0.293 0.000 2.688 71 S HA 0.385 4.856 4.470 0.001 0.000 0.275 71 S C -0.036 174.453 174.600 -0.185 0.000 1.175 71 S CA -0.717 57.357 58.200 -0.210 0.000 0.818 71 S CB 1.482 64.499 63.200 -0.305 0.000 1.157 71 S HN 0.046 nan 8.310 nan 0.000 0.482 72 E N 0.864 120.989 120.200 -0.126 0.000 2.465 72 E HA 0.301 4.652 4.350 0.001 0.000 0.191 72 E C -0.082 176.462 176.600 -0.093 0.000 1.053 72 E CA 0.045 56.383 56.400 -0.103 0.000 0.869 72 E CB 0.408 30.072 29.700 -0.060 0.000 0.977 72 E HN 0.502 nan 8.360 nan 0.000 0.483 73 S N 0.394 116.042 115.700 -0.087 0.000 2.617 73 S HA 0.403 4.874 4.470 0.001 0.000 0.269 73 S C 0.256 174.938 174.600 0.135 0.000 1.292 73 S CA -0.124 58.083 58.200 0.010 0.000 1.010 73 S CB 1.411 64.582 63.200 -0.047 0.000 0.944 73 S HN -0.035 nan 8.310 nan 0.000 0.536 74 T N 1.850 116.484 114.554 0.134 0.000 2.912 74 T HA 0.548 4.899 4.350 0.001 0.000 0.299 74 T C -0.792 173.991 174.700 0.138 0.000 1.052 74 T CA -0.572 61.559 62.100 0.053 0.000 0.996 74 T CB 1.648 70.501 68.868 -0.024 0.000 1.070 74 T HN 0.440 nan 8.240 nan 0.000 0.465 75 S N 1.363 117.121 115.700 0.098 0.000 2.566 75 S HA 0.831 5.301 4.470 0.001 0.000 0.298 75 S C -0.384 174.220 174.600 0.007 0.000 1.083 75 S CA -0.825 57.440 58.200 0.107 0.000 0.978 75 S CB 1.639 64.997 63.200 0.264 0.000 1.073 75 S HN 0.753 nan 8.310 nan 0.000 0.491 76 V N -0.036 119.843 119.914 -0.058 0.000 2.823 76 V HA 0.802 4.923 4.120 0.001 0.000 0.312 76 V C -1.464 174.493 176.094 -0.230 0.000 1.072 76 V CA -0.862 61.398 62.300 -0.066 0.000 0.937 76 V CB 1.174 32.966 31.823 -0.052 0.000 1.013 76 V HN 0.752 nan 8.190 nan 0.000 0.430 77 F N 2.332 122.048 119.950 -0.390 0.000 2.520 77 F HA 0.838 5.366 4.527 0.001 0.000 0.322 77 F C -0.100 175.478 175.800 -0.370 0.000 1.103 77 F CA -0.893 56.871 58.000 -0.394 0.000 0.926 77 F CB 2.353 40.847 39.000 -0.843 0.000 1.154 77 F HN 0.579 nan 8.300 nan 0.000 0.453 78 V N 2.027 121.887 119.914 -0.090 0.000 2.841 78 V HA 0.980 5.101 4.120 0.001 0.000 0.310 78 V C -0.572 175.318 176.094 -0.340 0.000 1.090 78 V CA -0.035 62.120 62.300 -0.241 0.000 0.930 78 V CB 1.826 33.554 31.823 -0.159 0.000 1.014 78 V HN 0.953 nan 8.190 nan 0.000 0.425 79 G N 3.884 112.225 108.800 -0.766 0.000 2.490 79 G HA2 0.526 4.487 3.960 0.001 0.000 0.308 79 G HA3 0.526 4.487 3.960 0.001 0.000 0.308 79 G C -1.843 172.611 174.900 -0.743 0.000 1.286 79 G CA -0.361 44.358 45.100 -0.636 0.000 0.825 79 G HN 0.806 nan 8.290 nan 0.000 0.479 80 Q N -1.294 118.330 119.800 -0.294 0.000 2.359 80 Q HA 0.533 4.874 4.340 0.001 0.000 0.274 80 Q C -1.350 174.600 176.000 -0.083 0.000 1.074 80 Q CA -0.753 54.907 55.803 -0.239 0.000 0.810 80 Q CB 2.570 31.032 28.738 -0.459 0.000 1.342 80 Q HN 0.811 nan 8.270 nan 0.000 0.427 81 c N 4.760 123.326 118.600 -0.058 0.000 2.285 81 c HA 0.696 5.267 4.570 0.001 0.000 0.335 81 c C -1.103 172.857 174.090 -0.216 0.000 1.267 81 c CA -0.348 55.971 56.329 -0.017 0.000 1.762 81 c CB -1.016 41.503 42.510 0.015 0.000 2.365 81 c HN 0.715 nan 8.230 nan 0.000 0.527 82 F N 4.247 124.283 119.950 0.144 0.000 2.507 82 F HA 0.687 5.215 4.527 0.001 0.000 0.327 82 F C 0.129 175.998 175.800 0.115 0.000 1.068 82 F CA -0.610 57.458 58.000 0.114 0.000 0.965 82 F CB 1.870 40.931 39.000 0.101 0.000 1.192 82 F HN 0.292 nan 8.300 nan 0.000 0.476 83 V N 1.785 121.873 119.914 0.291 0.000 2.531 83 V HA 0.295 4.416 4.120 0.001 0.000 0.301 83 V C -0.753 175.436 176.094 0.157 0.000 1.034 83 V CA -0.959 61.455 62.300 0.190 0.000 0.865 83 V CB 1.500 33.403 31.823 0.133 0.000 0.995 83 V HN 0.755 nan 8.190 nan 0.000 0.424 84 D N 4.038 124.512 120.400 0.124 0.000 2.451 84 D HA 0.245 4.886 4.640 0.001 0.000 0.259 84 D C 0.984 177.324 176.300 0.067 0.000 1.201 84 D CA -0.673 53.379 54.000 0.086 0.000 1.028 84 D CB 0.876 41.716 40.800 0.067 0.000 1.095 84 D HN 0.280 nan 8.370 nan 0.000 0.539 85 R N -0.794 119.736 120.500 0.050 0.000 2.237 85 R HA -0.052 4.288 4.340 0.001 0.000 0.219 85 R C 1.723 178.044 176.300 0.035 0.000 1.080 85 R CA 1.205 57.329 56.100 0.040 0.000 0.995 85 R CB -0.288 30.031 30.300 0.031 0.000 0.875 85 R HN 0.632 nan 8.270 nan 0.000 0.462 86 S N -1.124 114.597 115.700 0.036 0.000 2.562 86 S HA 0.101 4.572 4.470 0.001 0.000 0.221 86 S C 1.363 175.982 174.600 0.032 0.000 0.975 86 S CA 0.405 58.622 58.200 0.029 0.000 0.918 86 S CB 0.695 63.911 63.200 0.027 0.000 0.772 86 S HN 0.455 nan 8.310 nan 0.000 0.531 87 G N 1.347 110.173 108.800 0.043 0.000 2.141 87 G HA2 -0.275 3.686 3.960 0.001 0.000 0.231 87 G HA3 -0.275 3.686 3.960 0.001 0.000 0.231 87 G C -0.102 174.831 174.900 0.055 0.000 0.984 87 G CA 0.132 45.260 45.100 0.046 0.000 0.660 87 G HN 0.709 nan 8.290 nan 0.000 0.525 88 K N 1.117 121.556 120.400 0.065 0.000 2.349 88 K HA 0.391 4.711 4.320 0.001 0.000 0.288 88 K C 0.094 176.774 176.600 0.132 0.000 1.058 88 K CA -0.221 56.114 56.287 0.080 0.000 0.953 88 K CB 0.263 32.807 32.500 0.074 0.000 0.997 88 K HN 0.416 nan 8.250 nan 0.000 0.477 89 E N 2.495 122.792 120.200 0.163 0.000 2.249 89 E HA 0.245 4.595 4.350 0.001 0.000 0.280 89 E C -1.067 175.742 176.600 0.348 0.000 1.016 89 E CA -0.770 55.789 56.400 0.265 0.000 0.830 89 E CB 1.889 31.786 29.700 0.328 0.000 1.081 89 E HN 0.236 nan 8.360 nan 0.000 0.395 90 V N 4.296 124.423 119.914 0.355 0.000 2.638 90 V HA 0.266 4.386 4.120 0.001 0.000 0.306 90 V C -0.535 175.776 176.094 0.363 0.000 1.052 90 V CA -0.836 61.685 62.300 0.369 0.000 0.885 90 V CB 1.394 33.400 31.823 0.304 0.000 0.999 90 V HN 0.543 nan 8.190 nan 0.000 0.424 91 L N 5.078 126.488 121.223 0.311 0.000 2.260 91 L HA 0.525 4.865 4.340 0.001 0.000 0.289 91 L C 0.097 177.235 176.870 0.447 0.000 1.057 91 L CA -0.554 54.469 54.840 0.306 0.000 0.811 91 L CB 0.650 42.753 42.059 0.074 0.000 1.184 91 L HN 0.441 nan 8.230 nan 0.000 0.429 92 K N 3.410 124.070 120.400 0.434 0.000 2.264 92 K HA 0.401 4.722 4.320 0.001 0.000 0.277 92 K C 0.083 176.868 176.600 0.308 0.000 1.067 92 K CA -0.213 56.300 56.287 0.376 0.000 0.900 92 K CB 1.652 34.392 32.500 0.399 0.000 1.124 92 K HN 0.704 nan 8.250 nan 0.000 0.469 93 T N 0.016 114.783 114.554 0.356 0.000 2.916 93 T HA 0.611 4.961 4.350 0.001 0.000 0.292 93 T C -0.370 174.470 174.700 0.234 0.000 1.055 93 T CA -0.925 61.368 62.100 0.322 0.000 1.009 93 T CB 2.107 71.348 68.868 0.622 0.000 1.118 93 T HN 0.307 nan 8.240 nan 0.000 0.497 94 K N 1.195 121.660 120.400 0.107 0.000 2.328 94 K HA 0.681 5.002 4.320 0.001 0.000 0.246 94 K C -0.953 175.619 176.600 -0.046 0.000 0.955 94 K CA -0.944 55.312 56.287 -0.051 0.000 0.817 94 K CB 2.045 34.471 32.500 -0.122 0.000 1.208 94 K HN 0.811 nan 8.250 nan 0.000 0.432 95 W N 2.187 123.349 121.300 -0.230 0.000 3.031 95 W HA 0.616 5.277 4.660 0.002 0.000 0.337 95 W C -1.836 174.499 176.519 -0.307 0.000 1.187 95 W CA -1.059 56.003 57.345 -0.472 0.000 1.166 95 W CB 0.509 29.363 29.460 -1.011 0.000 1.437 95 W HN 0.288 nan 8.180 nan 0.000 0.551 96 L N 2.035 123.337 121.223 0.132 0.000 2.362 96 L HA 0.375 4.716 4.340 0.001 0.000 0.275 96 L C -0.176 176.826 176.870 0.220 0.000 0.998 96 L CA -0.715 54.228 54.840 0.172 0.000 0.820 96 L CB 2.303 44.378 42.059 0.027 0.000 1.270 96 L HN 0.511 nan 8.230 nan 0.000 0.415 97 Q N 3.184 123.162 119.800 0.296 0.000 2.333 97 Q HA 0.440 4.781 4.340 0.001 0.000 0.265 97 Q C -0.934 175.114 176.000 0.080 0.000 0.989 97 Q CA -0.920 54.964 55.803 0.134 0.000 0.842 97 Q CB 1.992 30.759 28.738 0.048 0.000 1.262 97 Q HN 0.464 nan 8.270 nan 0.000 0.451 98 R N 4.404 124.934 120.500 0.051 0.000 2.255 98 R HA 0.428 4.769 4.340 0.001 0.000 0.326 98 R C -1.302 174.994 176.300 -0.007 0.000 0.986 98 R CA -0.232 55.876 56.100 0.014 0.000 0.847 98 R CB 0.535 30.840 30.300 0.009 0.000 1.111 98 R HN 0.617 nan 8.270 nan 0.000 0.452 99 L N 3.245 124.446 121.223 -0.036 0.000 2.375 99 L HA 0.574 4.915 4.340 0.001 0.000 0.271 99 L C 0.306 177.143 176.870 -0.056 0.000 1.107 99 L CA -1.192 53.614 54.840 -0.057 0.000 0.806 99 L CB 1.573 43.585 42.059 -0.079 0.000 1.146 99 L HN 0.741 nan 8.230 nan 0.000 0.447 100 A N 2.810 125.598 122.820 -0.054 0.000 2.354 100 A HA 0.555 4.876 4.320 0.001 0.000 0.281 100 A C -0.187 177.365 177.584 -0.053 0.000 1.174 100 A CA -0.445 51.564 52.037 -0.046 0.000 0.828 100 A CB 0.409 19.385 19.000 -0.040 0.000 1.099 100 A HN 0.548 nan 8.150 nan 0.000 0.516 101 V N 0.097 119.980 119.914 -0.051 0.000 2.919 101 V HA 0.529 4.650 4.120 0.001 0.000 0.316 101 V C 0.115 176.191 176.094 -0.030 0.000 1.077 101 V CA -0.654 61.615 62.300 -0.052 0.000 0.977 101 V CB 1.909 33.687 31.823 -0.076 0.000 1.039 101 V HN 0.736 nan 8.190 nan 0.000 0.441 102 D N 0.571 120.958 120.400 -0.021 0.000 2.333 102 D HA 0.104 4.744 4.640 0.001 0.000 0.208 102 D C -0.121 176.178 176.300 -0.002 0.000 0.984 102 D CA 1.116 55.111 54.000 -0.010 0.000 0.873 102 D CB 0.530 41.327 40.800 -0.006 0.000 0.935 102 D HN 0.805 nan 8.370 nan 0.000 0.521 103 D N 0.243 120.644 120.400 0.001 0.000 2.502 103 D HA 0.120 4.761 4.640 0.001 0.000 0.249 103 D C 1.010 177.321 176.300 0.019 0.000 1.092 103 D CA -0.626 53.383 54.000 0.014 0.000 0.839 103 D CB 1.663 42.477 40.800 0.024 0.000 1.264 103 D HN -0.141 nan 8.370 nan 0.000 0.511 104 I N 2.804 123.388 120.570 0.023 0.000 2.300 104 I HA -0.318 3.853 4.170 0.001 0.000 0.252 104 I C 1.766 177.918 176.117 0.058 0.000 1.119 104 I CA 1.685 63.004 61.300 0.031 0.000 1.384 104 I CB 0.164 38.181 38.000 0.027 0.000 1.062 104 I HN 0.460 nan 8.210 nan 0.000 0.426 105 S N -0.518 115.223 115.700 0.068 0.000 2.442 105 S HA -0.176 4.294 4.470 0.001 0.000 0.236 105 S C 1.320 176.035 174.600 0.191 0.000 1.007 105 S CA 1.267 59.533 58.200 0.110 0.000 0.965 105 S CB -0.355 62.898 63.200 0.088 0.000 0.773 105 S HN 0.481 nan 8.310 nan 0.000 0.504 106 D N 0.993 121.466 120.400 0.120 0.000 2.340 106 D HA 0.162 4.803 4.640 0.001 0.000 0.217 106 D C 0.938 177.187 176.300 -0.085 0.000 1.081 106 D CA 0.153 54.188 54.000 0.059 0.000 0.842 106 D CB -0.091 40.692 40.800 -0.028 0.000 0.934 106 D HN 0.463 nan 8.370 nan 0.000 0.511 107 D N 0.687 121.106 120.400 0.032 0.000 2.190 107 D HA -0.183 4.457 4.640 0.001 0.000 0.200 107 D C 2.057 178.337 176.300 -0.033 0.000 0.992 107 D CA 1.027 55.025 54.000 -0.004 0.000 0.854 107 D CB -0.036 40.796 40.800 0.052 0.000 0.936 107 D HN 0.362 nan 8.370 nan 0.000 0.462 108 W N 0.525 121.824 121.300 -0.002 0.000 2.364 108 W HA -0.111 4.550 4.660 0.002 0.000 0.281 108 W C 1.536 178.054 176.519 -0.002 0.000 1.219 108 W CA 0.104 57.448 57.345 -0.003 0.000 1.220 108 W CB -1.123 28.334 29.460 -0.004 0.000 1.127 108 W HN 0.078 nan 8.180 nan 0.000 0.556 109 I N 1.529 121.427 120.570 -1.120 0.000 3.419 109 I HA 0.038 4.209 4.170 0.001 0.000 0.286 109 I C 2.304 178.138 176.117 -0.470 0.000 1.268 109 I CA 0.930 61.560 61.300 -1.116 0.000 1.414 109 I CB -0.202 37.037 38.000 -1.268 0.000 1.074 109 I HN -0.025 nan 8.210 nan 0.000 0.457 110 A N -0.587 122.054 122.820 -0.298 0.000 2.308 110 A HA 0.237 4.558 4.320 0.001 0.000 0.217 110 A C 0.606 178.136 177.584 -0.090 0.000 1.216 110 A CA 0.230 52.162 52.037 -0.174 0.000 0.864 110 A CB -0.161 18.758 19.000 -0.135 0.000 0.902 110 A HN 0.277 nan 8.150 nan 0.000 0.499 111 T N 0.995 115.509 114.554 -0.066 0.000 2.815 111 T HA 0.470 4.821 4.350 0.001 0.000 0.289 111 T C -0.278 174.424 174.700 0.003 0.000 1.000 111 T CA -0.476 61.616 62.100 -0.014 0.000 0.958 111 T CB 1.283 70.147 68.868 -0.006 0.000 0.944 111 T HN 0.376 nan 8.240 nan 0.000 0.442 112 R N 1.346 121.879 120.500 0.056 0.000 2.536 112 R HA 0.803 5.144 4.340 0.001 0.000 0.279 112 R C -0.767 175.566 176.300 0.055 0.000 1.001 112 R CA -0.843 55.310 56.100 0.089 0.000 1.027 112 R CB 1.748 32.175 30.300 0.211 0.000 1.096 112 R HN 0.374 nan 8.270 nan 0.000 0.502 113 V N 0.833 120.645 119.914 -0.171 0.000 2.823 113 V HA 0.903 5.024 4.120 0.001 0.000 0.312 113 V C -0.365 175.098 176.094 -1.052 0.000 1.072 113 V CA -0.067 61.924 62.300 -0.516 0.000 0.937 113 V CB 1.909 33.546 31.823 -0.310 0.000 1.013 113 V HN 0.961 nan 8.190 nan 0.000 0.430 114 G N 4.282 112.022 108.800 -1.767 0.000 2.561 114 G HA2 0.456 4.417 3.960 0.001 0.000 0.310 114 G HA3 0.456 4.417 3.960 0.001 0.000 0.310 114 G C -1.632 172.465 174.900 -1.340 0.000 1.292 114 G CA -0.298 43.822 45.100 -1.633 0.000 0.811 114 G HN 1.097 nan 8.290 nan 0.000 0.482 115 N N -0.683 117.657 118.700 -0.601 0.000 2.416 115 N HA 0.555 5.296 4.740 0.001 0.000 0.276 115 N C -1.537 174.160 175.510 0.311 0.000 1.261 115 N CA -0.767 52.215 53.050 -0.113 0.000 0.790 115 N CB 2.390 40.843 38.487 -0.057 0.000 1.554 115 N HN 0.580 nan 8.380 nan 0.000 0.481 116 N N -0.600 118.336 118.700 0.393 0.000 2.367 116 N HA 0.261 5.002 4.740 0.001 0.000 0.278 116 N C -2.287 173.382 175.510 0.265 0.000 1.117 116 N CA -0.588 52.656 53.050 0.323 0.000 0.867 116 N CB 1.948 40.667 38.487 0.387 0.000 1.649 116 N HN 0.445 nan 8.380 nan 0.000 0.479 117 D N 1.265 121.734 120.400 0.114 0.000 2.217 117 D HA 0.389 5.030 4.640 0.001 0.000 0.243 117 D C -0.973 175.364 176.300 0.063 0.000 1.054 117 D CA 0.136 54.246 54.000 0.183 0.000 0.838 117 D CB 1.016 41.908 40.800 0.152 0.000 1.162 117 D HN 0.230 nan 8.370 nan 0.000 0.472 118 F N 0.516 120.602 119.950 0.227 0.000 2.480 118 F HA 0.488 5.015 4.527 0.001 0.000 0.329 118 F C 0.986 176.999 175.800 0.355 0.000 1.091 118 F CA -0.638 57.509 58.000 0.245 0.000 0.972 118 F CB 2.039 41.117 39.000 0.130 0.000 1.150 118 F HN 0.099 nan 8.300 nan 0.000 0.467 119 T N -0.807 114.101 114.554 0.591 0.000 2.901 119 T HA 0.535 4.886 4.350 0.001 0.000 0.293 119 T C -0.469 174.452 174.700 0.369 0.000 1.084 119 T CA -1.328 61.076 62.100 0.507 0.000 1.008 119 T CB 1.546 70.565 68.868 0.252 0.000 1.170 119 T HN 0.486 nan 8.240 nan 0.000 0.509 120 R N 1.367 121.835 120.500 -0.054 0.000 2.623 120 R HA 0.162 4.503 4.340 0.001 0.000 0.271 120 R C 0.673 176.862 176.300 -0.186 0.000 1.043 120 R CA -0.259 55.573 56.100 -0.446 0.000 1.083 120 R CB 0.498 30.459 30.300 -0.565 0.000 0.974 120 R HN 0.673 nan 8.270 nan 0.000 0.436 121 Q N 0.000 119.677 119.800 -0.205 0.000 2.315 121 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 121 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 121 Q CB 0.000 28.684 28.738 -0.091 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481