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_F DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGEW DNDLGSIMTI GAVNDNGEFD GTYITAVADN PGNITLSPLL DATA SEQUENCE GIQHKRASQP TFGFTVHWNF SESTSVFVGQ cFVDRSGKEV LKTKWLQRLA DATA SEQUENCE VDDISDDWIA TRVGNNDFTR QHT 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 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 R N 1.692 122.190 120.500 -0.004 0.000 2.442 2 R HA 0.300 4.640 4.340 0.000 0.000 0.291 2 R C 0.007 176.318 176.300 0.018 0.000 1.069 2 R CA -0.166 55.940 56.100 0.009 0.000 1.022 2 R CB 0.534 30.841 30.300 0.012 0.000 0.976 2 R HN 0.394 nan 8.270 nan 0.000 0.443 3 K N 3.555 123.973 120.400 0.029 0.000 2.448 3 K HA -0.023 4.297 4.320 0.000 0.000 0.278 3 K C 0.344 176.984 176.600 0.067 0.000 1.009 3 K CA 0.292 56.610 56.287 0.052 0.000 0.995 3 K CB 0.293 32.827 32.500 0.058 0.000 0.917 3 K HN 0.920 nan 8.250 nan 0.000 0.481 4 c N 1.253 119.918 118.600 0.110 0.000 4.392 4 c HA -0.163 4.408 4.570 0.000 0.000 0.280 4 c C 0.945 175.049 174.090 0.025 0.000 1.381 4 c CA 0.893 57.274 56.329 0.087 0.000 1.871 4 c CB -2.473 40.068 42.510 0.053 0.000 1.323 4 c HN 0.829 nan 8.230 nan 0.000 0.772 5 S N -0.374 115.349 115.700 0.037 0.000 2.505 5 S HA 0.489 4.959 4.470 0.000 0.000 0.276 5 S C 0.768 175.369 174.600 0.001 0.000 1.274 5 S CA -0.538 57.656 58.200 -0.011 0.000 1.053 5 S CB 0.470 63.667 63.200 -0.005 0.000 0.919 5 S HN 0.319 nan 8.310 nan 0.000 0.490 6 L N 4.679 125.783 121.223 -0.198 0.000 2.376 6 L HA 0.099 4.439 4.340 0.000 0.000 0.219 6 L C 1.534 178.379 176.870 -0.041 0.000 1.133 6 L CA 0.933 55.595 54.840 -0.297 0.000 0.816 6 L CB -1.175 40.278 42.059 -1.009 0.000 0.933 6 L HN 0.624 nan 8.230 nan 0.000 0.449 7 T N 0.592 115.092 114.554 -0.089 0.000 2.905 7 T HA 0.403 4.754 4.350 0.000 0.000 0.299 7 T C 0.700 175.381 174.700 -0.033 0.000 1.024 7 T CA 0.919 62.985 62.100 -0.056 0.000 1.151 7 T CB 0.085 68.922 68.868 -0.052 0.000 0.987 7 T HN 0.622 nan 8.240 nan 0.000 0.535 8 G N 3.077 111.836 108.800 -0.068 0.000 2.318 8 G HA2 0.131 4.091 3.960 0.000 0.000 0.367 8 G HA3 0.131 4.091 3.960 0.000 0.000 0.367 8 G C -1.783 172.985 174.900 -0.221 0.000 1.260 8 G CA -0.974 44.012 45.100 -0.190 0.000 1.055 8 G HN 0.602 nan 8.290 nan 0.000 0.484 9 E N -0.662 119.292 120.200 -0.411 0.000 2.187 9 E HA 0.703 5.053 4.350 0.000 0.000 0.268 9 E C -1.240 175.071 176.600 -0.481 0.000 0.896 9 E CA -0.186 56.041 56.400 -0.288 0.000 0.766 9 E CB 1.368 30.954 29.700 -0.190 0.000 1.142 9 E HN 0.549 nan 8.360 nan 0.000 0.408 10 W N 1.562 122.831 121.300 -0.052 0.000 3.022 10 W HA 0.438 5.098 4.660 0.000 0.000 0.335 10 W C -0.672 175.917 176.519 0.117 0.000 1.133 10 W CA -0.689 56.682 57.345 0.044 0.000 1.219 10 W CB 1.567 31.046 29.460 0.032 0.000 1.409 10 W HN 0.236 nan 8.180 nan 0.000 0.507 11 D N 1.972 122.590 120.400 0.364 0.000 2.198 11 D HA 0.262 4.902 4.640 0.000 0.000 0.247 11 D C -0.263 176.120 176.300 0.139 0.000 1.010 11 D CA -0.350 53.765 54.000 0.191 0.000 0.880 11 D CB 1.709 42.570 40.800 0.103 0.000 1.209 11 D HN 0.419 nan 8.370 nan 0.000 0.451 12 N N -0.826 117.808 118.700 -0.110 0.000 2.619 12 N HA 0.133 4.873 4.740 0.000 0.000 0.294 12 N C 0.204 175.634 175.510 -0.133 0.000 1.279 12 N CA -0.601 52.230 53.050 -0.365 0.000 0.867 12 N CB 0.677 38.517 38.487 -1.078 0.000 1.329 12 N HN 0.120 nan 8.380 nan 0.000 0.557 13 D N -0.551 119.788 120.400 -0.101 0.000 2.371 13 D HA -0.064 4.576 4.640 0.000 0.000 0.221 13 D C 1.106 177.415 176.300 0.014 0.000 0.986 13 D CA 0.644 54.638 54.000 -0.010 0.000 0.899 13 D CB -0.214 40.600 40.800 0.024 0.000 0.902 13 D HN 0.518 nan 8.370 nan 0.000 0.530 14 L N -0.669 120.563 121.223 0.014 0.000 2.607 14 L HA 0.305 4.646 4.340 0.000 0.000 0.228 14 L C 1.538 178.424 176.870 0.027 0.000 1.123 14 L CA 0.370 55.235 54.840 0.043 0.000 0.890 14 L CB 0.098 42.205 42.059 0.080 0.000 1.103 14 L HN 0.262 nan 8.230 nan 0.000 0.468 15 G N -0.484 108.321 108.800 0.007 0.000 2.157 15 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 15 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 15 G C 0.317 175.220 174.900 0.004 0.000 0.979 15 G CA 0.275 45.379 45.100 0.007 0.000 0.650 15 G HN 0.308 nan 8.290 nan 0.000 0.529 16 S N -0.351 115.352 115.700 0.004 0.000 2.614 16 S HA 0.727 5.197 4.470 0.000 0.000 0.265 16 S C 0.383 174.936 174.600 -0.079 0.000 1.303 16 S CA 0.164 58.352 58.200 -0.020 0.000 1.000 16 S CB 1.286 64.528 63.200 0.070 0.000 0.935 16 S HN 0.451 nan 8.310 nan 0.000 0.551 17 I N 1.750 122.218 120.570 -0.170 0.000 2.686 17 I HA 0.486 4.656 4.170 0.000 0.000 0.295 17 I C -0.525 175.428 176.117 -0.275 0.000 1.114 17 I CA -0.614 60.619 61.300 -0.111 0.000 1.038 17 I CB 1.856 39.824 38.000 -0.054 0.000 1.238 17 I HN 0.590 nan 8.210 nan 0.000 0.420 18 M N 2.987 122.508 119.600 -0.131 0.000 2.501 18 M HA 0.729 5.209 4.480 0.000 0.000 0.293 18 M C -1.199 175.086 176.300 -0.024 0.000 1.192 18 M CA -0.432 54.768 55.300 -0.166 0.000 0.886 18 M CB 2.378 34.820 32.600 -0.264 0.000 1.710 18 M HN 0.515 nan 8.290 nan 0.000 0.457 19 T N 0.904 115.434 114.554 -0.040 0.000 2.840 19 T HA 0.757 5.107 4.350 0.000 0.000 0.287 19 T C -0.727 173.953 174.700 -0.034 0.000 0.991 19 T CA -0.538 61.547 62.100 -0.025 0.000 0.964 19 T CB 1.057 69.905 68.868 -0.033 0.000 0.954 19 T HN 0.718 nan 8.240 nan 0.000 0.438 20 I N 2.566 123.116 120.570 -0.034 0.000 2.474 20 I HA 0.602 4.772 4.170 0.000 0.000 0.294 20 I C 1.139 177.236 176.117 -0.034 0.000 1.005 20 I CA -1.047 60.221 61.300 -0.055 0.000 1.113 20 I CB 2.079 39.970 38.000 -0.183 0.000 1.289 20 I HN 0.911 nan 8.210 nan 0.000 0.436 21 G N 3.267 112.068 108.800 0.002 0.000 2.494 21 G HA2 0.559 4.520 3.960 0.000 0.000 0.270 21 G HA3 0.559 4.520 3.960 0.000 0.000 0.270 21 G C -0.109 174.797 174.900 0.009 0.000 1.423 21 G CA -0.435 44.669 45.100 0.005 0.000 1.055 21 G HN 0.764 nan 8.290 nan 0.000 0.536 22 A N -1.457 121.372 122.820 0.014 0.000 2.498 22 A HA 0.453 4.773 4.320 0.000 0.000 0.239 22 A C 0.097 177.713 177.584 0.053 0.000 1.068 22 A CA -0.122 51.925 52.037 0.017 0.000 0.766 22 A CB 0.292 19.298 19.000 0.010 0.000 1.003 22 A HN 0.724 nan 8.150 nan 0.000 0.497 23 V N 4.327 124.271 119.914 0.049 0.000 2.432 23 V HA 0.197 4.317 4.120 0.000 0.000 0.275 23 V C 0.513 176.645 176.094 0.063 0.000 1.043 23 V CA -0.659 61.698 62.300 0.095 0.000 0.925 23 V CB 0.747 32.612 31.823 0.071 0.000 0.985 23 V HN 1.096 nan 8.190 nan 0.000 0.466 24 N N 3.314 122.052 118.700 0.064 0.000 2.366 24 N HA 0.114 4.854 4.740 0.000 0.000 0.277 24 N C 0.557 176.084 175.510 0.028 0.000 1.275 24 N CA -0.501 52.569 53.050 0.033 0.000 0.964 24 N CB 0.350 38.849 38.487 0.019 0.000 1.167 24 N HN 0.440 nan 8.380 nan 0.000 0.568 25 D N -1.115 119.294 120.400 0.016 0.000 2.263 25 D HA -0.080 4.560 4.640 0.000 0.000 0.208 25 D C 0.291 176.598 176.300 0.012 0.000 0.971 25 D CA 0.976 54.984 54.000 0.014 0.000 0.867 25 D CB -0.194 40.611 40.800 0.008 0.000 0.929 25 D HN 0.491 nan 8.370 nan 0.000 0.492 26 N N -0.463 118.241 118.700 0.006 0.000 2.336 26 N HA 0.103 4.843 4.740 0.000 0.000 0.189 26 N C 1.284 176.790 175.510 -0.007 0.000 1.113 26 N CA 0.690 53.736 53.050 -0.006 0.000 0.858 26 N CB 1.244 39.720 38.487 -0.017 0.000 0.970 26 N HN 0.208 nan 8.380 nan 0.000 0.471 27 G N 0.814 109.630 108.800 0.026 0.000 2.175 27 G HA2 -0.250 3.711 3.960 0.000 0.000 0.244 27 G HA3 -0.250 3.711 3.960 0.000 0.000 0.244 27 G C -0.219 174.747 174.900 0.111 0.000 0.982 27 G CA -0.261 44.879 45.100 0.067 0.000 0.641 27 G HN 0.405 nan 8.290 nan 0.000 0.527 28 E N -0.197 120.025 120.200 0.036 0.000 2.354 28 E HA 0.593 4.944 4.350 0.000 0.000 0.269 28 E C 0.059 176.691 176.600 0.053 0.000 1.036 28 E CA -0.038 56.332 56.400 -0.051 0.000 0.876 28 E CB 0.596 30.247 29.700 -0.083 0.000 1.009 28 E HN 0.658 nan 8.360 nan 0.000 0.416 29 F N -0.672 119.262 119.950 -0.027 0.000 2.645 29 F HA 0.547 5.074 4.527 0.000 0.000 0.310 29 F C -1.243 174.525 175.800 -0.053 0.000 1.102 29 F CA -1.368 56.604 58.000 -0.046 0.000 0.952 29 F CB 1.260 40.220 39.000 -0.068 0.000 1.326 29 F HN 0.387 nan 8.300 nan 0.000 0.456 30 D N -0.496 119.994 120.400 0.151 0.000 2.566 30 D HA 0.886 5.526 4.640 0.000 0.000 0.254 30 D C -0.320 176.036 176.300 0.094 0.000 1.090 30 D CA -0.789 53.246 54.000 0.058 0.000 1.034 30 D CB 2.065 42.863 40.800 -0.004 0.000 1.434 30 D HN 1.098 nan 8.370 nan 0.000 0.509 31 G N -1.354 107.464 108.800 0.031 0.000 2.340 31 G HA2 0.499 4.460 3.960 0.000 0.000 0.299 31 G HA3 0.499 4.460 3.960 0.000 0.000 0.299 31 G C -1.566 173.337 174.900 0.005 0.000 1.291 31 G CA -0.830 44.274 45.100 0.007 0.000 0.841 31 G HN 0.576 nan 8.290 nan 0.000 0.500 32 T N 0.280 114.839 114.554 0.009 0.000 2.824 32 T HA 0.544 4.894 4.350 0.000 0.000 0.282 32 T C -1.559 173.185 174.700 0.074 0.000 0.993 32 T CA -0.123 62.007 62.100 0.049 0.000 0.967 32 T CB 1.497 70.390 68.868 0.042 0.000 0.960 32 T HN 0.453 nan 8.240 nan 0.000 0.441 33 Y N 3.113 123.419 120.300 0.011 0.000 2.330 33 Y HA 0.623 5.173 4.550 0.000 0.000 0.336 33 Y C -0.405 175.609 175.900 0.190 0.000 1.036 33 Y CA -0.991 57.152 58.100 0.072 0.000 1.125 33 Y CB 0.746 39.224 38.460 0.031 0.000 1.194 33 Y HN 0.549 nan 8.280 nan 0.000 0.469 34 I N 5.649 126.243 120.570 0.040 0.000 2.555 34 I HA 0.137 4.307 4.170 0.000 0.000 0.275 34 I C 0.017 176.223 176.117 0.148 0.000 1.082 34 I CA -0.488 60.893 61.300 0.135 0.000 1.167 34 I CB 1.121 39.139 38.000 0.030 0.000 1.312 34 I HN 0.521 nan 8.210 nan 0.000 0.493 35 T N 3.223 118.033 114.554 0.427 0.000 2.930 35 T HA 0.300 4.650 4.350 0.000 0.000 0.306 35 T C 1.146 175.930 174.700 0.139 0.000 1.045 35 T CA 0.124 62.449 62.100 0.375 0.000 1.134 35 T CB 1.154 70.274 68.868 0.419 0.000 0.961 35 T HN 0.690 nan 8.240 nan 0.000 0.545 36 A N 4.168 127.043 122.820 0.093 0.000 2.238 36 A HA 0.444 4.764 4.320 0.000 0.000 0.210 36 A C 0.671 178.259 177.584 0.007 0.000 1.179 36 A CA 0.529 52.585 52.037 0.032 0.000 0.827 36 A CB -0.068 18.947 19.000 0.026 0.000 0.856 36 A HN 0.993 nan 8.150 nan 0.000 0.488 37 V N -5.106 114.814 119.914 0.010 0.000 3.007 37 V HA 0.963 5.083 4.120 0.000 0.000 0.311 37 V C -0.586 175.468 176.094 -0.067 0.000 1.120 37 V CA -0.473 61.814 62.300 -0.022 0.000 0.980 37 V CB 1.122 32.942 31.823 -0.004 0.000 1.033 37 V HN 1.108 nan 8.190 nan 0.000 0.429 38 A N 1.446 124.223 122.820 -0.072 0.000 2.586 38 A HA 0.652 4.972 4.320 0.000 0.000 0.290 38 A C 0.108 177.658 177.584 -0.057 0.000 1.086 38 A CA 0.008 51.996 52.037 -0.082 0.000 0.665 38 A CB 1.210 20.219 19.000 0.015 0.000 1.279 38 A HN 0.765 nan 8.150 nan 0.000 0.423 39 D N 0.566 120.928 120.400 -0.064 0.000 2.149 39 D HA -0.078 4.562 4.640 0.000 0.000 0.198 39 D C -0.175 176.118 176.300 -0.012 0.000 0.990 39 D CA 1.434 55.410 54.000 -0.040 0.000 0.839 39 D CB 0.138 40.905 40.800 -0.055 0.000 0.948 39 D HN 0.467 nan 8.370 nan 0.000 0.460 40 N N 0.319 119.029 118.700 0.016 0.000 2.762 40 N HA 0.131 4.871 4.740 0.000 0.000 0.252 40 N C -2.134 173.360 175.510 -0.027 0.000 1.269 40 N CA -0.984 52.072 53.050 0.011 0.000 0.799 40 N CB 2.334 40.847 38.487 0.043 0.000 1.173 40 N HN -0.053 nan 8.380 nan 0.000 0.516 41 P HA -0.084 nan 4.420 nan 0.000 0.219 41 P C 1.508 178.730 177.300 -0.130 0.000 1.146 41 P CA 0.959 64.000 63.100 -0.099 0.000 0.808 41 P CB 0.282 31.944 31.700 -0.064 0.000 0.779 42 G N -0.280 108.468 108.800 -0.087 0.000 2.471 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 42 G C 1.359 176.191 174.900 -0.113 0.000 1.125 42 G CA 0.381 45.432 45.100 -0.082 0.000 0.775 42 G HN 0.248 nan 8.290 nan 0.000 0.548 43 N N 0.126 118.739 118.700 -0.145 0.000 2.336 43 N HA 0.134 4.874 4.740 0.000 0.000 0.189 43 N C 0.689 175.874 175.510 -0.541 0.000 1.113 43 N CA -0.221 52.728 53.050 -0.169 0.000 0.858 43 N CB 0.401 38.905 38.487 0.030 0.000 0.970 43 N HN 0.283 nan 8.380 nan 0.000 0.471 44 I N 0.745 120.880 120.570 -0.726 0.000 2.826 44 I HA -0.117 4.053 4.170 0.000 0.000 0.295 44 I C 0.935 176.685 176.117 -0.612 0.000 1.213 44 I CA 0.949 61.570 61.300 -1.131 0.000 1.436 44 I CB 0.385 38.046 38.000 -0.564 0.000 1.348 44 I HN -0.058 nan 8.210 nan 0.000 0.570 45 T N 5.997 120.270 114.554 -0.469 0.000 2.762 45 T HA 0.451 4.801 4.350 0.000 0.000 0.301 45 T C -0.597 174.241 174.700 0.230 0.000 1.299 45 T CA -0.808 61.285 62.100 -0.012 0.000 1.005 45 T CB 0.780 69.693 68.868 0.074 0.000 1.377 45 T HN 0.311 nan 8.240 nan 0.000 0.504 46 L N 2.600 123.944 121.223 0.201 0.000 2.525 46 L HA 0.371 4.712 4.340 0.000 0.000 0.278 46 L C 0.137 177.191 176.870 0.307 0.000 1.218 46 L CA 0.146 55.125 54.840 0.232 0.000 0.878 46 L CB 0.511 42.655 42.059 0.141 0.000 1.127 46 L HN 0.515 nan 8.230 nan 0.000 0.492 47 S N 3.032 118.921 115.700 0.316 0.000 2.541 47 S HA 0.535 5.005 4.470 0.000 0.000 0.280 47 S C -2.527 172.140 174.600 0.111 0.000 1.112 47 S CA -1.024 57.321 58.200 0.242 0.000 0.925 47 S CB 2.469 65.834 63.200 0.275 0.000 1.067 47 S HN 0.427 nan 8.310 nan 0.000 0.479 48 P HA 0.472 nan 4.420 nan 0.000 0.278 48 P C -1.253 176.024 177.300 -0.038 0.000 1.238 48 P CA -0.623 62.481 63.100 0.006 0.000 0.794 48 P CB 0.513 32.197 31.700 -0.026 0.000 0.955 49 L N 1.131 122.338 121.223 -0.027 0.000 2.333 49 L HA 0.910 5.250 4.340 0.000 0.000 0.263 49 L C -1.269 175.579 176.870 -0.036 0.000 1.014 49 L CA -1.109 53.717 54.840 -0.023 0.000 0.820 49 L CB 1.707 43.742 42.059 -0.040 0.000 1.352 49 L HN 0.174 nan 8.230 nan 0.000 0.421 50 L N 0.881 122.080 121.223 -0.039 0.000 2.493 50 L HA 1.000 5.340 4.340 0.000 0.000 0.265 50 L C -0.325 176.401 176.870 -0.240 0.000 0.954 50 L CA 0.506 55.252 54.840 -0.157 0.000 0.844 50 L CB 1.794 43.780 42.059 -0.121 0.000 1.302 50 L HN 1.088 nan 8.230 nan 0.000 0.405 51 G N 3.881 112.263 108.800 -0.697 0.000 2.682 51 G HA2 0.717 4.677 3.960 0.000 0.000 0.303 51 G HA3 0.717 4.677 3.960 0.000 0.000 0.303 51 G C -1.855 172.458 174.900 -0.979 0.000 1.341 51 G CA -0.558 44.105 45.100 -0.728 0.000 0.784 51 G HN 0.575 nan 8.290 nan 0.000 0.497 52 I N 0.242 120.569 120.570 -0.405 0.000 2.656 52 I HA 0.408 4.578 4.170 0.000 0.000 0.292 52 I C -0.491 175.790 176.117 0.274 0.000 1.144 52 I CA -0.834 60.410 61.300 -0.094 0.000 1.038 52 I CB 2.476 40.422 38.000 -0.090 0.000 1.244 52 I HN 0.769 nan 8.210 nan 0.000 0.420 53 Q N 3.112 123.122 119.800 0.350 0.000 2.359 53 Q HA 0.573 4.913 4.340 0.000 0.000 0.275 53 Q C -1.274 174.782 176.000 0.094 0.000 1.082 53 Q CA -0.969 55.024 55.803 0.316 0.000 0.849 53 Q CB 1.894 30.810 28.738 0.296 0.000 1.377 53 Q HN 0.530 nan 8.270 nan 0.000 0.452 54 H N 0.641 119.793 119.070 0.137 0.000 2.652 54 H HA 0.162 4.718 4.556 0.000 0.000 0.349 54 H C 0.261 175.629 175.328 0.067 0.000 1.099 54 H CA -0.158 55.939 56.048 0.081 0.000 1.417 54 H CB 1.132 30.927 29.762 0.055 0.000 1.457 54 H HN 0.526 nan 8.280 nan 0.000 0.568 55 K N 2.371 122.857 120.400 0.143 0.000 2.308 55 K HA 0.101 4.421 4.320 0.000 0.000 0.197 55 K C 1.437 178.084 176.600 0.080 0.000 1.049 55 K CA 0.571 56.911 56.287 0.089 0.000 0.991 55 K CB 0.432 32.967 32.500 0.059 0.000 0.836 55 K HN 0.546 nan 8.250 nan 0.000 0.500 56 R N 0.530 121.084 120.500 0.091 0.000 2.146 56 R HA 0.223 4.563 4.340 0.000 0.000 0.206 56 R C 0.741 177.072 176.300 0.051 0.000 1.049 56 R CA 0.143 56.280 56.100 0.063 0.000 1.029 56 R CB 0.118 30.453 30.300 0.058 0.000 0.949 56 R HN -0.034 nan 8.270 nan 0.000 0.471 57 A N 1.278 124.131 122.820 0.054 0.000 2.561 57 A HA -0.011 4.309 4.320 0.000 0.000 0.234 57 A C 1.347 178.945 177.584 0.023 0.000 1.055 57 A CA 0.501 52.551 52.037 0.022 0.000 0.756 57 A CB 0.327 19.321 19.000 -0.010 0.000 0.986 57 A HN 0.434 nan 8.150 nan 0.000 0.505 58 S N 1.366 117.076 115.700 0.018 0.000 2.399 58 S HA -0.121 4.349 4.470 0.000 0.000 0.231 58 S C 0.700 175.310 174.600 0.017 0.000 1.022 58 S CA 1.526 59.741 58.200 0.025 0.000 0.983 58 S CB -0.166 63.054 63.200 0.034 0.000 0.803 58 S HN 0.739 nan 8.310 nan 0.000 0.480 59 Q N 2.172 121.961 119.800 -0.018 0.000 3.064 59 Q HA 0.404 4.744 4.340 0.000 0.000 0.258 59 Q C -2.842 173.077 176.000 -0.135 0.000 0.972 59 Q CA -1.995 53.752 55.803 -0.094 0.000 0.761 59 Q CB 1.958 30.617 28.738 -0.131 0.000 1.281 59 Q HN 0.444 nan 8.270 nan 0.000 0.455 60 P HA 0.019 nan 4.420 nan 0.000 0.277 60 P C 0.042 177.375 177.300 0.054 0.000 1.240 60 P CA -0.020 63.094 63.100 0.023 0.000 0.798 60 P CB 1.169 32.940 31.700 0.118 0.000 0.979 61 T N -0.175 114.403 114.554 0.040 0.000 2.874 61 T HA 0.689 5.040 4.350 0.000 0.000 0.281 61 T C -0.123 174.739 174.700 0.271 0.000 0.994 61 T CA -0.315 61.804 62.100 0.032 0.000 1.015 61 T CB 0.223 69.050 68.868 -0.070 0.000 1.028 61 T HN 0.480 nan 8.240 nan 0.000 0.523 62 F N -2.434 117.587 119.950 0.120 0.000 2.741 62 F HA 0.805 5.333 4.527 0.000 0.000 0.311 62 F C -0.554 175.333 175.800 0.145 0.000 1.149 62 F CA -1.085 57.015 58.000 0.165 0.000 0.930 62 F CB 1.036 40.138 39.000 0.170 0.000 1.312 62 F HN 0.978 nan 8.300 nan 0.000 0.450 63 G N 0.304 109.306 108.800 0.336 0.000 2.690 63 G HA2 0.785 4.745 3.960 0.000 0.000 0.291 63 G HA3 0.785 4.745 3.960 0.000 0.000 0.291 63 G C -2.210 172.925 174.900 0.392 0.000 1.403 63 G CA -0.815 44.404 45.100 0.197 0.000 0.864 63 G HN 1.385 nan 8.290 nan 0.000 0.480 64 F N -1.807 118.283 119.950 0.234 0.000 2.693 64 F HA 0.807 5.334 4.527 0.000 0.000 0.309 64 F C -0.731 175.137 175.800 0.113 0.000 1.129 64 F CA -1.201 56.871 58.000 0.120 0.000 0.948 64 F CB 1.425 40.531 39.000 0.177 0.000 1.315 64 F HN 0.478 nan 8.300 nan 0.000 0.447 65 T N 2.098 116.786 114.554 0.224 0.000 2.823 65 T HA 0.660 5.011 4.350 0.000 0.000 0.279 65 T C -1.031 173.721 174.700 0.087 0.000 0.998 65 T CA -0.649 61.506 62.100 0.093 0.000 0.994 65 T CB 1.788 70.665 68.868 0.014 0.000 0.960 65 T HN 0.585 nan 8.240 nan 0.000 0.448 66 V N 4.094 123.955 119.914 -0.089 0.000 2.384 66 V HA 0.287 4.407 4.120 0.000 0.000 0.287 66 V C 0.010 175.740 176.094 -0.607 0.000 1.020 66 V CA -0.943 61.099 62.300 -0.430 0.000 0.850 66 V CB 1.135 32.404 31.823 -0.924 0.000 0.987 66 V HN 0.856 nan 8.190 nan 0.000 0.436 67 H N 4.887 123.664 119.070 -0.489 0.000 2.820 67 H HA 0.199 4.755 4.556 0.000 0.000 0.278 67 H C -0.958 174.142 175.328 -0.380 0.000 1.142 67 H CA -0.738 55.098 56.048 -0.353 0.000 1.346 67 H CB 0.377 30.038 29.762 -0.169 0.000 1.438 67 H HN 0.677 nan 8.280 nan 0.000 0.473 68 W N 5.328 126.420 121.300 -0.347 0.000 2.303 68 W HA 0.062 4.722 4.660 0.000 0.000 0.318 68 W C 1.087 177.356 176.519 -0.416 0.000 1.362 68 W CA -0.747 56.346 57.345 -0.420 0.000 1.234 68 W CB 0.437 29.468 29.460 -0.716 0.000 1.248 68 W HN 0.586 nan 8.180 nan 0.000 0.546 69 N N 1.964 120.752 118.700 0.146 0.000 2.461 69 N HA -0.008 4.732 4.740 0.000 0.000 0.188 69 N C 0.657 176.304 175.510 0.229 0.000 1.134 69 N CA 0.525 53.713 53.050 0.231 0.000 0.878 69 N CB -0.124 38.554 38.487 0.319 0.000 0.972 69 N HN 0.491 nan 8.380 nan 0.000 0.456 70 F N -1.978 118.060 119.950 0.146 0.000 2.729 70 F HA 0.509 5.036 4.527 0.000 0.000 0.315 70 F C 0.407 176.231 175.800 0.041 0.000 1.102 70 F CA -0.766 57.283 58.000 0.083 0.000 1.204 70 F CB -0.142 38.903 39.000 0.074 0.000 1.052 70 F HN -0.146 nan 8.300 nan 0.000 0.551 71 S N -0.965 114.568 115.700 -0.279 0.000 2.688 71 S HA 0.388 4.858 4.470 0.000 0.000 0.275 71 S C 0.032 174.532 174.600 -0.167 0.000 1.175 71 S CA -0.702 57.382 58.200 -0.194 0.000 0.818 71 S CB 1.490 64.516 63.200 -0.291 0.000 1.157 71 S HN 0.042 nan 8.310 nan 0.000 0.482 72 E N 0.946 121.076 120.200 -0.115 0.000 2.476 72 E HA 0.270 4.620 4.350 0.000 0.000 0.191 72 E C 0.007 176.552 176.600 -0.092 0.000 1.064 72 E CA 0.075 56.416 56.400 -0.098 0.000 0.866 72 E CB 0.200 29.864 29.700 -0.058 0.000 0.952 72 E HN 0.511 nan 8.360 nan 0.000 0.492 73 S N 0.453 116.104 115.700 -0.082 0.000 2.614 73 S HA 0.348 4.818 4.470 0.000 0.000 0.265 73 S C 0.304 174.975 174.600 0.118 0.000 1.303 73 S CA -0.062 58.145 58.200 0.012 0.000 1.000 73 S CB 1.277 64.456 63.200 -0.034 0.000 0.935 73 S HN -0.027 nan 8.310 nan 0.000 0.551 74 T N 1.864 116.490 114.554 0.121 0.000 2.916 74 T HA 0.528 4.878 4.350 0.000 0.000 0.298 74 T C -0.748 174.023 174.700 0.119 0.000 1.031 74 T CA -0.571 61.553 62.100 0.040 0.000 0.993 74 T CB 1.626 70.475 68.868 -0.030 0.000 1.045 74 T HN 0.437 nan 8.240 nan 0.000 0.454 75 S N 1.457 117.202 115.700 0.074 0.000 2.568 75 S HA 0.830 5.300 4.470 0.000 0.000 0.302 75 S C -0.327 174.266 174.600 -0.012 0.000 1.082 75 S CA -0.822 57.431 58.200 0.088 0.000 1.009 75 S CB 1.596 64.940 63.200 0.240 0.000 1.069 75 S HN 0.747 nan 8.310 nan 0.000 0.500 76 V N -0.000 119.869 119.914 -0.075 0.000 2.735 76 V HA 0.801 4.921 4.120 0.000 0.000 0.310 76 V C -1.460 174.489 176.094 -0.241 0.000 1.061 76 V CA -0.859 61.392 62.300 -0.081 0.000 0.913 76 V CB 1.162 32.949 31.823 -0.059 0.000 1.005 76 V HN 0.742 nan 8.190 nan 0.000 0.428 77 F N 2.367 122.094 119.950 -0.373 0.000 2.532 77 F HA 0.848 5.375 4.527 0.000 0.000 0.321 77 F C -0.087 175.498 175.800 -0.358 0.000 1.089 77 F CA -0.863 56.917 58.000 -0.365 0.000 0.926 77 F CB 2.349 40.857 39.000 -0.820 0.000 1.168 77 F HN 0.594 nan 8.300 nan 0.000 0.459 78 V N 1.930 121.792 119.914 -0.087 0.000 2.971 78 V HA 0.983 5.103 4.120 0.000 0.000 0.309 78 V C -0.634 175.252 176.094 -0.348 0.000 1.130 78 V CA -0.033 62.116 62.300 -0.252 0.000 0.964 78 V CB 1.824 33.546 31.823 -0.167 0.000 1.029 78 V HN 0.963 nan 8.190 nan 0.000 0.427 79 G N 3.817 112.158 108.800 -0.765 0.000 2.489 79 G HA2 0.501 4.461 3.960 0.000 0.000 0.305 79 G HA3 0.501 4.461 3.960 0.000 0.000 0.305 79 G C -1.909 172.582 174.900 -0.682 0.000 1.311 79 G CA -0.406 44.337 45.100 -0.595 0.000 0.813 79 G HN 0.813 nan 8.290 nan 0.000 0.480 80 Q N -1.152 118.519 119.800 -0.215 0.000 2.347 80 Q HA 0.539 4.879 4.340 0.000 0.000 0.271 80 Q C -1.247 174.739 176.000 -0.022 0.000 1.064 80 Q CA -0.727 54.969 55.803 -0.178 0.000 0.800 80 Q CB 2.464 30.963 28.738 -0.398 0.000 1.304 80 Q HN 0.756 nan 8.270 nan 0.000 0.438 81 c N 4.927 123.520 118.600 -0.013 0.000 2.285 81 c HA 0.658 5.228 4.570 0.000 0.000 0.335 81 c C -1.056 172.906 174.090 -0.213 0.000 1.267 81 c CA -0.359 55.966 56.329 -0.007 0.000 1.762 81 c CB -0.944 41.567 42.510 0.002 0.000 2.365 81 c HN 0.728 nan 8.230 nan 0.000 0.527 82 F N 4.206 124.240 119.950 0.140 0.000 2.492 82 F HA 0.657 5.184 4.527 0.000 0.000 0.327 82 F C 0.115 175.983 175.800 0.113 0.000 1.079 82 F CA -0.570 57.497 58.000 0.112 0.000 0.967 82 F CB 1.874 40.936 39.000 0.103 0.000 1.169 82 F HN 0.275 nan 8.300 nan 0.000 0.472 83 V N 2.227 122.305 119.914 0.273 0.000 2.443 83 V HA 0.261 4.381 4.120 0.000 0.000 0.293 83 V C -0.702 175.486 176.094 0.157 0.000 1.021 83 V CA -0.978 61.431 62.300 0.183 0.000 0.848 83 V CB 1.265 33.165 31.823 0.128 0.000 0.998 83 V HN 0.746 nan 8.190 nan 0.000 0.424 84 D N 4.425 124.904 120.400 0.131 0.000 2.414 84 D HA 0.133 4.773 4.640 0.000 0.000 0.251 84 D C 1.366 177.710 176.300 0.073 0.000 1.252 84 D CA -0.644 53.412 54.000 0.094 0.000 0.999 84 D CB 0.681 41.526 40.800 0.075 0.000 1.093 84 D HN 0.522 nan 8.370 nan 0.000 0.515 85 R N -0.594 119.939 120.500 0.056 0.000 2.193 85 R HA -0.058 4.282 4.340 0.000 0.000 0.229 85 R C 0.987 177.312 176.300 0.040 0.000 1.110 85 R CA 1.033 57.160 56.100 0.045 0.000 0.988 85 R CB -0.510 29.812 30.300 0.036 0.000 0.871 85 R HN 0.258 nan 8.270 nan 0.000 0.458 86 S N -0.151 115.574 115.700 0.042 0.000 2.593 86 S HA 0.195 4.666 4.470 0.000 0.000 0.217 86 S C 1.141 175.766 174.600 0.041 0.000 0.966 86 S CA 0.447 58.669 58.200 0.037 0.000 0.914 86 S CB 0.851 64.071 63.200 0.033 0.000 0.776 86 S HN 0.759 nan 8.310 nan 0.000 0.523 87 G N 1.981 110.812 108.800 0.052 0.000 2.157 87 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 87 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 87 G C 0.022 174.963 174.900 0.068 0.000 0.982 87 G CA 0.037 45.170 45.100 0.055 0.000 0.650 87 G HN 0.493 nan 8.290 nan 0.000 0.527 88 K N 1.211 121.657 120.400 0.077 0.000 2.339 88 K HA 0.412 4.732 4.320 0.000 0.000 0.286 88 K C 0.093 176.778 176.600 0.141 0.000 1.050 88 K CA -0.171 56.172 56.287 0.094 0.000 0.956 88 K CB 0.258 32.809 32.500 0.085 0.000 0.990 88 K HN 0.424 nan 8.250 nan 0.000 0.475 89 E N 2.389 122.692 120.200 0.172 0.000 2.216 89 E HA 0.271 4.622 4.350 0.000 0.000 0.279 89 E C -1.269 175.531 176.600 0.334 0.000 0.997 89 E CA -0.775 55.784 56.400 0.265 0.000 0.817 89 E CB 2.261 32.157 29.700 0.327 0.000 1.096 89 E HN 0.266 nan 8.360 nan 0.000 0.393 90 V N 4.843 124.968 119.914 0.352 0.000 2.638 90 V HA 0.373 4.493 4.120 0.000 0.000 0.306 90 V C -1.453 174.864 176.094 0.372 0.000 1.052 90 V CA -0.719 61.802 62.300 0.369 0.000 0.885 90 V CB 1.249 33.253 31.823 0.302 0.000 0.999 90 V HN 0.570 nan 8.190 nan 0.000 0.424 91 L N 7.238 128.662 121.223 0.335 0.000 2.257 91 L HA 0.590 4.930 4.340 0.000 0.000 0.290 91 L C -0.073 177.075 176.870 0.464 0.000 1.044 91 L CA -0.631 54.403 54.840 0.322 0.000 0.810 91 L CB 1.125 43.235 42.059 0.086 0.000 1.193 91 L HN 0.449 nan 8.230 nan 0.000 0.425 92 K N 3.349 124.021 120.400 0.453 0.000 2.264 92 K HA 0.403 4.723 4.320 0.000 0.000 0.277 92 K C 0.043 176.837 176.600 0.322 0.000 1.067 92 K CA -0.209 56.311 56.287 0.388 0.000 0.900 92 K CB 1.651 34.397 32.500 0.410 0.000 1.124 92 K HN 0.704 nan 8.250 nan 0.000 0.469 93 T N 0.020 114.792 114.554 0.363 0.000 2.916 93 T HA 0.618 4.968 4.350 0.000 0.000 0.292 93 T C -0.434 174.408 174.700 0.237 0.000 1.055 93 T CA -0.911 61.387 62.100 0.329 0.000 1.009 93 T CB 2.112 71.351 68.868 0.618 0.000 1.118 93 T HN 0.310 nan 8.240 nan 0.000 0.497 94 K N 1.252 121.718 120.400 0.111 0.000 2.385 94 K HA 0.673 4.993 4.320 0.000 0.000 0.248 94 K C -0.963 175.607 176.600 -0.050 0.000 0.955 94 K CA -0.936 55.319 56.287 -0.053 0.000 0.816 94 K CB 2.036 34.462 32.500 -0.123 0.000 1.250 94 K HN 0.804 nan 8.250 nan 0.000 0.434 95 W N 2.455 123.624 121.300 -0.218 0.000 3.031 95 W HA 0.622 5.282 4.660 0.000 0.000 0.337 95 W C -1.822 174.517 176.519 -0.300 0.000 1.187 95 W CA -1.068 56.003 57.345 -0.457 0.000 1.166 95 W CB 0.488 29.345 29.460 -1.006 0.000 1.437 95 W HN 0.291 nan 8.180 nan 0.000 0.551 96 L N 2.037 123.332 121.223 0.120 0.000 2.362 96 L HA 0.384 4.724 4.340 0.000 0.000 0.275 96 L C -0.188 176.816 176.870 0.223 0.000 0.998 96 L CA -0.729 54.205 54.840 0.156 0.000 0.820 96 L CB 2.269 44.339 42.059 0.017 0.000 1.270 96 L HN 0.517 nan 8.230 nan 0.000 0.415 97 Q N 3.108 123.086 119.800 0.296 0.000 2.333 97 Q HA 0.430 4.771 4.340 0.000 0.000 0.265 97 Q C -0.909 175.139 176.000 0.081 0.000 0.989 97 Q CA -0.928 54.961 55.803 0.143 0.000 0.842 97 Q CB 1.985 30.761 28.738 0.062 0.000 1.262 97 Q HN 0.463 nan 8.270 nan 0.000 0.451 98 R N 4.381 124.910 120.500 0.048 0.000 2.229 98 R HA 0.423 4.763 4.340 0.000 0.000 0.328 98 R C -1.297 174.998 176.300 -0.010 0.000 1.009 98 R CA -0.179 55.927 56.100 0.010 0.000 0.864 98 R CB 0.483 30.786 30.300 0.004 0.000 1.085 98 R HN 0.623 nan 8.270 nan 0.000 0.453 99 L N 3.171 124.370 121.223 -0.040 0.000 2.379 99 L HA 0.579 4.920 4.340 0.000 0.000 0.269 99 L C 0.289 177.122 176.870 -0.061 0.000 1.084 99 L CA -1.245 53.559 54.840 -0.060 0.000 0.802 99 L CB 1.607 43.618 42.059 -0.081 0.000 1.175 99 L HN 0.750 nan 8.230 nan 0.000 0.448 100 A N 2.555 125.340 122.820 -0.058 0.000 2.362 100 A HA 0.541 4.861 4.320 0.000 0.000 0.276 100 A C -0.190 177.359 177.584 -0.058 0.000 1.153 100 A CA -0.413 51.594 52.037 -0.050 0.000 0.813 100 A CB 0.391 19.366 19.000 -0.042 0.000 1.081 100 A HN 0.543 nan 8.150 nan 0.000 0.507 101 V N 0.080 119.960 119.914 -0.057 0.000 3.019 101 V HA 0.529 4.649 4.120 0.000 0.000 0.317 101 V C 0.238 176.311 176.094 -0.035 0.000 1.094 101 V CA -0.647 61.618 62.300 -0.059 0.000 1.000 101 V CB 1.782 33.551 31.823 -0.089 0.000 1.060 101 V HN 0.730 nan 8.190 nan 0.000 0.443 102 D N 0.591 120.976 120.400 -0.026 0.000 2.194 102 D HA 0.114 4.754 4.640 0.000 0.000 0.204 102 D C 0.056 176.354 176.300 -0.003 0.000 0.964 102 D CA 1.633 55.626 54.000 -0.011 0.000 0.846 102 D CB 0.425 41.221 40.800 -0.006 0.000 0.962 102 D HN 0.871 nan 8.370 nan 0.000 0.490 103 D N -1.305 119.095 120.400 0.000 0.000 2.661 103 D HA 0.189 4.829 4.640 0.000 0.000 0.228 103 D C 0.581 176.891 176.300 0.017 0.000 1.183 103 D CA -0.696 53.311 54.000 0.012 0.000 0.844 103 D CB 1.957 42.770 40.800 0.022 0.000 1.555 103 D HN -0.212 nan 8.370 nan 0.000 0.453 104 I N 1.587 122.171 120.570 0.022 0.000 2.423 104 I HA -0.213 3.957 4.170 0.000 0.000 0.254 104 I C 1.549 177.699 176.117 0.056 0.000 1.151 104 I CA 1.587 62.905 61.300 0.029 0.000 1.421 104 I CB 0.060 38.075 38.000 0.025 0.000 1.079 104 I HN 0.474 nan 8.210 nan 0.000 0.431 105 S N -0.663 115.077 115.700 0.067 0.000 2.507 105 S HA -0.112 4.358 4.470 0.000 0.000 0.235 105 S C 1.269 175.984 174.600 0.191 0.000 0.988 105 S CA 0.905 59.171 58.200 0.110 0.000 0.944 105 S CB -0.335 62.917 63.200 0.087 0.000 0.762 105 S HN 0.488 nan 8.310 nan 0.000 0.526 106 D N 1.144 121.615 120.400 0.120 0.000 2.349 106 D HA 0.106 4.746 4.640 0.000 0.000 0.214 106 D C 0.962 177.196 176.300 -0.109 0.000 1.063 106 D CA 0.233 54.266 54.000 0.056 0.000 0.847 106 D CB -0.108 40.673 40.800 -0.031 0.000 0.933 106 D HN 0.449 nan 8.370 nan 0.000 0.513 107 D N 1.148 121.558 120.400 0.018 0.000 2.158 107 D HA -0.188 4.452 4.640 0.000 0.000 0.197 107 D C 2.151 178.412 176.300 -0.066 0.000 0.995 107 D CA 1.089 55.074 54.000 -0.024 0.000 0.846 107 D CB -0.103 40.721 40.800 0.040 0.000 0.941 107 D HN 0.360 nan 8.370 nan 0.000 0.456 108 W N 0.694 121.992 121.300 -0.002 0.000 2.331 108 W HA -0.169 4.491 4.660 0.000 0.000 0.291 108 W C 1.605 178.122 176.519 -0.002 0.000 1.214 108 W CA 0.227 57.570 57.345 -0.004 0.000 1.228 108 W CB -1.187 28.271 29.460 -0.004 0.000 1.135 108 W HN 0.094 nan 8.180 nan 0.000 0.537 109 I N 1.483 121.327 120.570 -1.210 0.000 3.578 109 I HA 0.068 4.238 4.170 0.000 0.000 0.295 109 I C 2.262 178.072 176.117 -0.512 0.000 1.280 109 I CA 0.861 61.407 61.300 -1.257 0.000 1.347 109 I CB -0.231 36.836 38.000 -1.554 0.000 1.051 109 I HN -0.021 nan 8.210 nan 0.000 0.460 110 A N -0.472 122.151 122.820 -0.329 0.000 2.308 110 A HA 0.224 4.544 4.320 0.000 0.000 0.217 110 A C 0.624 178.147 177.584 -0.103 0.000 1.216 110 A CA 0.259 52.181 52.037 -0.193 0.000 0.864 110 A CB -0.176 18.733 19.000 -0.152 0.000 0.902 110 A HN 0.295 nan 8.150 nan 0.000 0.499 111 T N 1.048 115.555 114.554 -0.077 0.000 2.815 111 T HA 0.439 4.789 4.350 0.000 0.000 0.289 111 T C -0.227 174.472 174.700 -0.002 0.000 1.000 111 T CA -0.477 61.610 62.100 -0.022 0.000 0.958 111 T CB 1.216 70.076 68.868 -0.013 0.000 0.944 111 T HN 0.361 nan 8.240 nan 0.000 0.442 112 R N 1.373 121.903 120.500 0.051 0.000 2.500 112 R HA 0.765 5.105 4.340 0.000 0.000 0.277 112 R C -0.679 175.646 176.300 0.043 0.000 1.026 112 R CA -0.774 55.378 56.100 0.086 0.000 1.058 112 R CB 1.599 32.032 30.300 0.220 0.000 1.078 112 R HN 0.377 nan 8.270 nan 0.000 0.509 113 V N 1.012 120.819 119.914 -0.178 0.000 2.823 113 V HA 0.889 5.009 4.120 0.000 0.000 0.312 113 V C -0.351 175.133 176.094 -1.017 0.000 1.072 113 V CA -0.046 61.954 62.300 -0.499 0.000 0.937 113 V CB 1.867 33.508 31.823 -0.303 0.000 1.013 113 V HN 0.961 nan 8.190 nan 0.000 0.430 114 G N 4.438 112.184 108.800 -1.756 0.000 2.570 114 G HA2 0.471 4.431 3.960 0.000 0.000 0.310 114 G HA3 0.471 4.431 3.960 0.000 0.000 0.310 114 G C -1.608 172.482 174.900 -1.350 0.000 1.266 114 G CA -0.330 43.805 45.100 -1.607 0.000 0.825 114 G HN 1.092 nan 8.290 nan 0.000 0.483 115 N N -0.574 117.751 118.700 -0.625 0.000 2.416 115 N HA 0.538 5.278 4.740 0.000 0.000 0.276 115 N C -1.603 174.099 175.510 0.320 0.000 1.261 115 N CA -0.765 52.219 53.050 -0.111 0.000 0.790 115 N CB 2.434 40.891 38.487 -0.050 0.000 1.554 115 N HN 0.575 nan 8.380 nan 0.000 0.481 116 N N -0.534 118.409 118.700 0.405 0.000 2.367 116 N HA 0.280 5.020 4.740 0.000 0.000 0.278 116 N C -2.288 173.402 175.510 0.300 0.000 1.117 116 N CA -0.586 52.673 53.050 0.348 0.000 0.867 116 N CB 1.970 40.694 38.487 0.395 0.000 1.649 116 N HN 0.450 nan 8.380 nan 0.000 0.479 117 D N 1.128 121.616 120.400 0.148 0.000 2.217 117 D HA 0.415 5.055 4.640 0.000 0.000 0.243 117 D C -1.021 175.351 176.300 0.121 0.000 1.054 117 D CA 0.065 54.200 54.000 0.224 0.000 0.838 117 D CB 1.086 41.988 40.800 0.171 0.000 1.162 117 D HN 0.227 nan 8.370 nan 0.000 0.472 118 F N 0.427 120.523 119.950 0.243 0.000 2.492 118 F HA 0.496 5.023 4.527 0.000 0.000 0.327 118 F C 0.961 176.969 175.800 0.347 0.000 1.079 118 F CA -0.701 57.458 58.000 0.264 0.000 0.967 118 F CB 2.011 41.127 39.000 0.193 0.000 1.169 118 F HN 0.082 nan 8.300 nan 0.000 0.472 119 T N -0.764 114.123 114.554 0.556 0.000 2.916 119 T HA 0.486 4.836 4.350 0.000 0.000 0.292 119 T C -0.633 174.286 174.700 0.365 0.000 1.055 119 T CA -1.152 61.226 62.100 0.463 0.000 1.009 119 T CB 1.942 70.954 68.868 0.241 0.000 1.118 119 T HN 0.663 nan 8.240 nan 0.000 0.497 120 R N 1.218 121.727 120.500 0.014 0.000 2.491 120 R HA 0.172 4.512 4.340 0.000 0.000 0.283 120 R C 0.144 176.317 176.300 -0.212 0.000 1.072 120 R CA -0.343 55.459 56.100 -0.496 0.000 1.048 120 R CB 0.446 30.288 30.300 -0.763 0.000 0.983 120 R HN 0.669 nan 8.270 nan 0.000 0.450 121 Q N 2.044 121.703 119.800 -0.236 0.000 2.392 121 Q HA -0.063 4.277 4.340 0.000 0.000 0.262 121 Q C -0.469 175.488 176.000 -0.071 0.000 1.003 121 Q CA 0.198 55.940 55.803 -0.101 0.000 0.888 121 Q CB 0.558 29.233 28.738 -0.104 0.000 1.260 121 Q HN 0.498 nan 8.270 nan 0.000 0.435 122 H N 1.369 120.383 119.070 -0.093 0.000 2.886 122 H HA 0.158 4.714 4.556 0.000 0.000 0.329 122 H C -0.639 174.638 175.328 -0.085 0.000 1.044 122 H CA 1.213 57.212 56.048 -0.081 0.000 1.456 122 H CB 0.443 30.175 29.762 -0.051 0.000 1.464 122 H HN 0.622 nan 8.280 nan 0.000 0.573 123 T N 0.000 114.204 114.554 -0.583 0.000 3.816 123 T HA 0.000 4.350 4.350 0.000 0.000 0.228 123 T CA 0.000 61.804 62.100 -0.493 0.000 1.349 123 T CB 0.000 68.708 68.868 -0.266 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658