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 5msf_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.031 19.000 0.051 0.000 0.831 2 S N 0.114 115.870 115.700 0.094 0.000 2.583 2 S HA 0.470 4.940 4.470 0.000 0.000 0.294 2 S C -0.472 174.219 174.600 0.151 0.000 1.121 2 S CA 0.121 58.402 58.200 0.134 0.000 0.910 2 S CB 0.741 64.028 63.200 0.145 0.000 1.102 2 S HN 1.624 nan 8.310 nan 0.000 0.451 3 N N 2.605 121.419 118.700 0.190 0.000 2.205 3 N HA 0.133 4.873 4.740 0.000 0.000 0.201 3 N C -0.242 175.487 175.510 0.365 0.000 1.128 3 N CA -0.157 53.015 53.050 0.204 0.000 0.867 3 N CB -0.060 38.516 38.487 0.149 0.000 0.996 3 N HN 0.396 nan 8.380 nan 0.000 0.503 4 F N 3.144 123.183 119.950 0.148 0.000 2.606 4 F HA 0.403 4.930 4.527 0.000 0.000 0.347 4 F C -0.003 175.892 175.800 0.159 0.000 1.207 4 F CA -0.917 57.148 58.000 0.108 0.000 1.306 4 F CB -0.802 38.149 39.000 -0.081 0.000 1.657 4 F HN 0.023 nan 8.300 nan 0.000 0.606 5 T N -0.103 114.630 114.554 0.298 0.000 2.858 5 T HA 0.406 4.756 4.350 0.000 0.000 0.285 5 T C -0.423 174.505 174.700 0.380 0.000 1.052 5 T CA -1.054 61.148 62.100 0.170 0.000 1.009 5 T CB 1.731 70.691 68.868 0.153 0.000 1.241 5 T HN 0.459 nan 8.240 nan 0.000 0.542 6 Q N 0.422 120.351 119.800 0.215 0.000 2.354 6 Q HA 0.562 4.902 4.340 0.000 0.000 0.244 6 Q C -1.171 174.982 176.000 0.255 0.000 0.969 6 Q CA -0.809 55.121 55.803 0.213 0.000 0.885 6 Q CB 0.497 29.265 28.738 0.051 0.000 1.241 6 Q HN 0.765 nan 8.270 nan 0.000 0.461 7 F N -1.483 118.445 119.950 -0.035 0.000 2.686 7 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 7 F C -1.758 173.971 175.800 -0.118 0.000 1.128 7 F CA -1.474 56.472 58.000 -0.091 0.000 0.946 7 F CB 0.799 39.712 39.000 -0.145 0.000 1.336 7 F HN 0.236 nan 8.300 nan 0.000 0.457 8 V N 3.350 123.289 119.914 0.041 0.000 2.405 8 V HA 0.105 4.225 4.120 0.000 0.000 0.264 8 V C 0.675 176.743 176.094 -0.044 0.000 1.048 8 V CA -0.112 62.137 62.300 -0.085 0.000 0.966 8 V CB 0.674 32.479 31.823 -0.029 0.000 1.015 8 V HN 0.889 nan 8.190 nan 0.000 0.477 9 L N 6.614 127.680 121.223 -0.262 0.000 2.162 9 L HA 0.246 4.586 4.340 0.000 0.000 0.205 9 L C 0.669 177.467 176.870 -0.119 0.000 1.086 9 L CA 1.654 56.389 54.840 -0.174 0.000 0.778 9 L CB 0.529 42.384 42.059 -0.340 0.000 0.928 9 L HN 0.445 nan 8.230 nan 0.000 0.446 10 V N 0.807 120.608 119.914 -0.189 0.000 2.407 10 V HA 0.310 4.430 4.120 0.000 0.000 0.291 10 V C -0.981 175.050 176.094 -0.105 0.000 1.018 10 V CA -0.845 61.373 62.300 -0.137 0.000 0.842 10 V CB 1.329 33.039 31.823 -0.189 0.000 0.996 10 V HN 0.016 nan 8.190 nan 0.000 0.426 11 D N 4.024 124.388 120.400 -0.059 0.000 2.524 11 D HA 0.150 4.790 4.640 0.000 0.000 0.222 11 D C -0.022 176.256 176.300 -0.036 0.000 1.142 11 D CA -0.131 53.843 54.000 -0.044 0.000 0.973 11 D CB 0.204 40.988 40.800 -0.027 0.000 1.025 11 D HN 0.381 nan 8.370 nan 0.000 0.519 12 N N 2.258 120.931 118.700 -0.044 0.000 3.083 12 N HA 0.306 5.046 4.740 0.000 0.000 0.260 12 N C 1.009 176.503 175.510 -0.026 0.000 1.163 12 N CA 0.181 53.212 53.050 -0.031 0.000 1.060 12 N CB 0.717 39.184 38.487 -0.034 0.000 1.345 12 N HN 0.627 nan 8.380 nan 0.000 0.515 13 G N 1.533 110.321 108.800 -0.020 0.000 2.536 13 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 13 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 13 G C 0.531 175.418 174.900 -0.021 0.000 1.152 13 G CA 0.121 45.210 45.100 -0.017 0.000 0.970 13 G HN 0.578 nan 8.290 nan 0.000 0.549 14 G N -1.627 107.160 108.800 -0.021 0.000 3.829 14 G HA2 0.530 4.490 3.960 0.000 0.000 0.279 14 G HA3 0.530 4.490 3.960 0.000 0.000 0.279 14 G C 0.814 175.699 174.900 -0.025 0.000 1.008 14 G CA 1.653 46.739 45.100 -0.023 0.000 0.840 14 G HN 0.967 nan 8.290 nan 0.000 0.474 15 T N 0.038 114.576 114.554 -0.026 0.000 3.610 15 T HA 0.221 4.571 4.350 0.000 0.000 0.209 15 T C 2.032 176.711 174.700 -0.035 0.000 0.889 15 T CA 0.723 62.807 62.100 -0.027 0.000 1.469 15 T CB -0.477 68.379 68.868 -0.020 0.000 1.557 15 T HN 0.106 nan 8.240 nan 0.000 0.431 16 G N 3.158 111.938 108.800 -0.033 0.000 3.337 16 G HA2 0.085 4.045 3.960 0.000 0.000 0.226 16 G HA3 0.085 4.045 3.960 0.000 0.000 0.226 16 G C -0.560 174.301 174.900 -0.065 0.000 1.295 16 G CA -0.161 44.915 45.100 -0.041 0.000 1.427 16 G HN 0.300 nan 8.290 nan 0.000 0.535 17 D N 0.144 120.501 120.400 -0.073 0.000 2.425 17 D HA 0.193 4.833 4.640 0.000 0.000 0.247 17 D C 0.243 176.451 176.300 -0.154 0.000 1.147 17 D CA 0.130 54.069 54.000 -0.102 0.000 0.879 17 D CB 1.952 42.702 40.800 -0.083 0.000 1.179 17 D HN -0.082 nan 8.370 nan 0.000 0.456 18 V N 3.408 123.181 119.914 -0.234 0.000 2.383 18 V HA 0.274 4.394 4.120 0.000 0.000 0.275 18 V C 0.546 176.433 176.094 -0.345 0.000 1.036 18 V CA -0.219 61.862 62.300 -0.364 0.000 0.889 18 V CB 1.459 32.858 31.823 -0.706 0.000 0.985 18 V HN 0.492 nan 8.190 nan 0.000 0.459 19 T N 4.679 119.059 114.554 -0.290 0.000 2.829 19 T HA 0.628 4.978 4.350 0.000 0.000 0.280 19 T C -0.331 174.187 174.700 -0.305 0.000 0.999 19 T CA -0.461 61.465 62.100 -0.290 0.000 0.983 19 T CB 1.750 70.510 68.868 -0.180 0.000 0.968 19 T HN 0.642 nan 8.240 nan 0.000 0.446 20 V N 0.089 119.740 119.914 -0.438 0.000 2.581 20 V HA 1.023 5.143 4.120 0.000 0.000 0.303 20 V C -0.287 175.731 176.094 -0.128 0.000 1.041 20 V CA -1.193 60.930 62.300 -0.294 0.000 0.907 20 V CB 1.162 32.753 31.823 -0.387 0.000 0.994 20 V HN 1.083 nan 8.190 nan 0.000 0.442 21 A N 4.330 127.167 122.820 0.029 0.000 2.374 21 A HA 0.983 5.303 4.320 0.000 0.000 0.317 21 A C -2.953 174.612 177.584 -0.031 0.000 1.094 21 A CA -2.254 49.814 52.037 0.052 0.000 0.765 21 A CB 1.595 20.574 19.000 -0.034 0.000 1.268 21 A HN 0.748 nan 8.150 nan 0.000 0.438 22 P HA -0.005 nan 4.420 nan 0.000 0.261 22 P C 0.677 177.754 177.300 -0.372 0.000 1.173 22 P CA 0.965 63.537 63.100 -0.881 0.000 0.760 22 P CB 0.936 31.716 31.700 -1.532 0.000 0.783 23 S N 2.157 117.745 115.700 -0.187 0.000 2.830 23 S HA 0.121 4.591 4.470 0.000 0.000 0.249 23 S C 0.415 175.050 174.600 0.057 0.000 1.084 23 S CA -0.041 58.140 58.200 -0.032 0.000 0.852 23 S CB 0.133 63.342 63.200 0.015 0.000 0.802 23 S HN 0.541 nan 8.310 nan 0.000 0.481 24 N N -0.533 118.252 118.700 0.142 0.000 2.504 24 N HA 0.271 5.011 4.740 0.000 0.000 0.268 24 N C -2.327 173.311 175.510 0.213 0.000 1.184 24 N CA -0.300 52.853 53.050 0.172 0.000 0.875 24 N CB 1.640 40.188 38.487 0.102 0.000 1.630 24 N HN 0.185 nan 8.380 nan 0.000 0.486 25 F N 2.101 122.029 119.950 -0.038 0.000 2.576 25 F HA 0.544 5.071 4.527 -0.000 0.000 0.365 25 F C -0.850 174.866 175.800 -0.140 0.000 1.506 25 F CA -0.814 57.050 58.000 -0.227 0.000 1.113 25 F CB -0.170 38.549 39.000 -0.468 0.000 1.293 25 F HN 0.549 nan 8.300 nan 0.000 0.540 26 A N 1.350 124.254 122.820 0.141 0.000 2.309 26 A HA 0.518 4.838 4.320 0.000 0.000 0.298 26 A C 0.540 178.138 177.584 0.023 0.000 1.165 26 A CA -0.223 51.828 52.037 0.023 0.000 0.821 26 A CB 0.012 19.028 19.000 0.027 0.000 1.102 26 A HN 0.626 nan 8.150 nan 0.000 0.500 27 N N 0.670 119.342 118.700 -0.046 0.000 2.738 27 N HA -0.175 4.565 4.740 0.000 0.000 0.249 27 N C 0.810 176.319 175.510 -0.001 0.000 1.047 27 N CA 1.471 54.502 53.050 -0.033 0.000 0.707 27 N CB -1.168 37.318 38.487 -0.003 0.000 0.937 27 N HN 2.007 nan 8.380 nan 0.000 0.545 28 G N -2.063 106.717 108.800 -0.033 0.000 2.180 28 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 28 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 28 G C 0.029 175.093 174.900 0.272 0.000 0.989 28 G CA 0.496 45.657 45.100 0.101 0.000 0.692 28 G HN 0.528 nan 8.290 nan 0.000 0.526 29 V N 0.773 120.844 119.914 0.263 0.000 2.326 29 V HA 0.739 4.859 4.120 0.000 0.000 0.281 29 V C 0.670 176.784 176.094 0.033 0.000 1.015 29 V CA -0.536 61.851 62.300 0.145 0.000 0.823 29 V CB 1.208 33.092 31.823 0.100 0.000 1.009 29 V HN 0.962 nan 8.190 nan 0.000 0.436 30 A N 4.336 126.952 122.820 -0.339 0.000 2.401 30 A HA 0.657 4.977 4.320 0.000 0.000 0.259 30 A C 0.046 177.450 177.584 -0.301 0.000 1.103 30 A CA -0.189 51.323 52.037 -0.875 0.000 0.789 30 A CB 0.463 18.628 19.000 -1.391 0.000 1.035 30 A HN 0.893 nan 8.150 nan 0.000 0.491 31 E N 2.774 122.838 120.200 -0.227 0.000 2.275 31 E HA 0.424 4.774 4.350 0.000 0.000 0.270 31 E C -1.587 175.049 176.600 0.060 0.000 0.882 31 E CA -0.562 55.884 56.400 0.078 0.000 0.758 31 E CB 1.147 30.910 29.700 0.105 0.000 1.195 31 E HN 0.753 nan 8.360 nan 0.000 0.419 32 W N 5.062 126.453 121.300 0.153 0.000 2.689 32 W HA 0.560 5.220 4.660 -0.000 0.000 0.340 32 W C -0.417 176.110 176.519 0.014 0.000 1.060 32 W CA -0.899 56.481 57.345 0.058 0.000 1.218 32 W CB 1.749 31.234 29.460 0.041 0.000 1.410 32 W HN 0.376 nan 8.180 nan 0.000 0.528 33 I N 2.036 122.719 120.570 0.188 0.000 2.656 33 I HA 0.090 4.260 4.170 0.000 0.000 0.292 33 I C 0.448 176.594 176.117 0.048 0.000 1.144 33 I CA -0.705 60.660 61.300 0.108 0.000 1.038 33 I CB 1.894 39.940 38.000 0.077 0.000 1.244 33 I HN 0.311 nan 8.210 nan 0.000 0.420 34 S N 3.548 119.274 115.700 0.045 0.000 2.600 34 S HA 0.353 4.823 4.470 0.000 0.000 0.265 34 S C 0.355 174.960 174.600 0.009 0.000 1.325 34 S CA -0.358 57.841 58.200 -0.002 0.000 1.002 34 S CB 1.516 64.734 63.200 0.031 0.000 0.921 34 S HN 0.619 nan 8.310 nan 0.000 0.554 35 S N 1.193 116.885 115.700 -0.014 0.000 2.608 35 S HA 0.391 4.861 4.470 0.000 0.000 0.261 35 S C 0.291 174.892 174.600 0.001 0.000 1.314 35 S CA -0.179 58.016 58.200 -0.009 0.000 0.992 35 S CB -0.677 62.510 63.200 -0.022 0.000 0.935 35 S HN 0.871 nan 8.310 nan 0.000 0.564 36 N N -0.373 118.326 118.700 -0.002 0.000 6.901 36 N HA -0.177 4.563 4.740 0.000 0.000 0.422 36 N C -0.911 174.599 175.510 -0.000 0.000 0.947 36 N CA 0.799 53.848 53.050 -0.002 0.000 1.386 36 N CB -1.152 37.333 38.487 -0.003 0.000 0.815 36 N HN 0.746 nan 8.380 nan 0.000 0.301 37 S N 1.010 116.707 115.700 -0.005 0.000 3.298 37 S HA -0.163 4.307 4.470 0.000 0.000 0.389 37 S C 1.506 176.103 174.600 -0.005 0.000 1.186 37 S CA 0.769 58.965 58.200 -0.007 0.000 1.034 37 S CB 0.538 63.729 63.200 -0.015 0.000 0.735 37 S HN 0.639 nan 8.310 nan 0.000 0.510 38 R N 3.889 124.390 120.500 0.000 0.000 2.159 38 R HA -0.149 4.191 4.340 0.000 0.000 0.237 38 R C 2.145 178.442 176.300 -0.005 0.000 1.131 38 R CA 2.080 58.183 56.100 0.006 0.000 0.982 38 R CB -0.968 29.339 30.300 0.012 0.000 0.868 38 R HN 0.759 nan 8.270 nan 0.000 0.453 39 S N -0.639 115.053 115.700 -0.013 0.000 2.442 39 S HA -0.142 4.328 4.470 0.000 0.000 0.236 39 S C 1.289 175.856 174.600 -0.055 0.000 1.007 39 S CA 1.052 59.236 58.200 -0.025 0.000 0.965 39 S CB -0.143 63.043 63.200 -0.023 0.000 0.773 39 S HN 0.615 nan 8.310 nan 0.000 0.504 40 Q N 0.543 120.308 119.800 -0.059 0.000 2.159 40 Q HA 0.536 4.876 4.340 0.000 0.000 0.217 40 Q C 0.172 176.118 176.000 -0.090 0.000 0.818 40 Q CA -0.106 55.638 55.803 -0.098 0.000 1.008 40 Q CB 0.937 29.627 28.738 -0.081 0.000 1.148 40 Q HN 0.625 nan 8.270 nan 0.000 0.491 41 A N 0.367 123.160 122.820 -0.045 0.000 2.304 41 A HA 0.445 4.765 4.320 0.000 0.000 0.271 41 A C -0.971 176.612 177.584 -0.002 0.000 1.091 41 A CA -0.275 51.776 52.037 0.024 0.000 0.812 41 A CB 0.276 19.302 19.000 0.043 0.000 1.056 41 A HN 0.191 nan 8.150 nan 0.000 0.489 42 Y N 0.415 120.679 120.300 -0.061 0.000 2.301 42 Y HA 0.476 5.026 4.550 0.000 0.000 0.325 42 Y C 0.650 176.535 175.900 -0.025 0.000 1.203 42 Y CA 0.470 58.533 58.100 -0.062 0.000 1.255 42 Y CB 1.172 39.583 38.460 -0.082 0.000 1.232 42 Y HN 0.687 nan 8.280 nan 0.000 0.501 43 K N 1.508 121.990 120.400 0.137 0.000 2.427 43 K HA 0.796 5.116 4.320 0.000 0.000 0.252 43 K C -2.173 174.528 176.600 0.168 0.000 0.931 43 K CA -0.634 55.738 56.287 0.143 0.000 0.793 43 K CB 1.547 34.112 32.500 0.109 0.000 1.211 43 K HN 0.485 nan 8.250 nan 0.000 0.426 44 V N 2.733 122.794 119.914 0.244 0.000 2.686 44 V HA 0.486 4.606 4.120 0.000 0.000 0.306 44 V C -0.772 175.592 176.094 0.451 0.000 1.065 44 V CA -0.648 61.818 62.300 0.278 0.000 0.894 44 V CB 1.901 33.845 31.823 0.201 0.000 1.004 44 V HN 1.017 nan 8.190 nan 0.000 0.424 45 T N 0.789 115.556 114.554 0.354 0.000 2.906 45 T HA 0.778 5.128 4.350 0.000 0.000 0.295 45 T C -0.916 173.979 174.700 0.326 0.000 1.061 45 T CA -0.737 61.581 62.100 0.364 0.000 1.000 45 T CB 1.796 70.798 68.868 0.224 0.000 1.103 45 T HN 1.000 nan 8.240 nan 0.000 0.486 46 C N 2.434 121.928 119.300 0.322 0.000 2.985 46 C HA 0.927 5.387 4.460 0.000 0.000 0.332 46 C C -0.994 174.091 174.990 0.158 0.000 1.164 46 C CA 0.299 59.471 59.018 0.256 0.000 1.347 46 C CB 0.706 28.648 27.740 0.338 0.000 1.764 46 C HN 1.623 nan 8.230 nan 0.000 0.489 47 S N 3.611 119.400 115.700 0.147 0.000 2.547 47 S HA 0.780 5.250 4.470 0.000 0.000 0.270 47 S C -1.715 172.904 174.600 0.032 0.000 1.150 47 S CA -0.518 57.736 58.200 0.090 0.000 0.850 47 S CB 1.347 64.594 63.200 0.078 0.000 1.118 47 S HN 2.001 nan 8.310 nan 0.000 0.461 48 V N 2.868 122.740 119.914 -0.070 0.000 2.876 48 V HA 0.984 5.104 4.120 0.000 0.000 0.312 48 V C -1.158 174.822 176.094 -0.190 0.000 1.085 48 V CA -0.479 61.647 62.300 -0.291 0.000 0.945 48 V CB 1.828 33.271 31.823 -0.634 0.000 1.017 48 V HN 1.365 nan 8.190 nan 0.000 0.428 49 R N 4.097 124.477 120.500 -0.200 0.000 2.733 49 R HA 0.420 4.760 4.340 0.000 0.000 0.272 49 R C -1.732 174.497 176.300 -0.119 0.000 1.029 49 R CA -0.866 55.160 56.100 -0.123 0.000 0.888 49 R CB 1.754 32.012 30.300 -0.070 0.000 1.251 49 R HN 0.625 nan 8.270 nan 0.000 0.464 50 Q N 1.317 121.065 119.800 -0.087 0.000 2.423 50 Q HA 0.154 4.494 4.340 0.000 0.000 0.235 50 Q C 0.618 176.586 176.000 -0.053 0.000 1.100 50 Q CA 0.272 56.030 55.803 -0.074 0.000 0.908 50 Q CB 0.938 29.636 28.738 -0.066 0.000 1.312 50 Q HN 0.746 nan 8.270 nan 0.000 0.497 51 S N 1.376 117.048 115.700 -0.046 0.000 2.423 51 S HA -0.027 4.443 4.470 0.000 0.000 0.231 51 S C 0.841 175.429 174.600 -0.020 0.000 1.014 51 S CA 0.648 58.832 58.200 -0.027 0.000 0.965 51 S CB -0.028 63.163 63.200 -0.015 0.000 0.785 51 S HN 0.596 nan 8.310 nan 0.000 0.495 52 S N -1.000 114.685 115.700 -0.025 0.000 2.752 52 S HA 0.770 5.240 4.470 0.000 0.000 0.284 52 S C 0.840 175.422 174.600 -0.029 0.000 1.189 52 S CA -0.279 57.910 58.200 -0.018 0.000 0.835 52 S CB 0.695 63.891 63.200 -0.006 0.000 1.192 52 S HN 0.538 nan 8.310 nan 0.000 0.506 53 A N 0.513 123.321 122.820 -0.020 0.000 1.940 53 A HA -0.014 4.306 4.320 0.000 0.000 0.219 53 A C 1.926 179.477 177.584 -0.056 0.000 1.176 53 A CA 1.680 53.700 52.037 -0.028 0.000 0.631 53 A CB -0.825 18.171 19.000 -0.006 0.000 0.814 53 A HN 0.781 nan 8.150 nan 0.000 0.446 54 Q N -1.038 118.733 119.800 -0.049 0.000 2.281 54 Q HA 0.161 4.501 4.340 0.000 0.000 0.215 54 Q C -0.651 175.278 176.000 -0.117 0.000 0.867 54 Q CA -0.180 55.558 55.803 -0.108 0.000 0.940 54 Q CB 0.337 29.077 28.738 0.003 0.000 1.111 54 Q HN 0.471 nan 8.270 nan 0.000 0.513 55 N N 1.264 119.926 118.700 -0.064 0.000 2.361 55 N HA 0.361 5.101 4.740 0.000 0.000 0.302 55 N C -0.832 174.644 175.510 -0.056 0.000 1.074 55 N CA -0.355 52.668 53.050 -0.045 0.000 0.850 55 N CB 1.690 40.172 38.487 -0.008 0.000 1.228 55 N HN -0.027 nan 8.380 nan 0.000 0.491 56 R N 0.986 121.456 120.500 -0.051 0.000 2.637 56 R HA 0.410 4.750 4.340 0.000 0.000 0.291 56 R C -0.529 175.736 176.300 -0.058 0.000 0.963 56 R CA -0.695 55.353 56.100 -0.086 0.000 0.901 56 R CB 2.136 32.373 30.300 -0.106 0.000 1.160 56 R HN 0.437 nan 8.270 nan 0.000 0.457 57 K N 2.477 122.812 120.400 -0.107 0.000 2.426 57 K HA 0.301 4.621 4.320 0.000 0.000 0.254 57 K C -1.572 174.976 176.600 -0.087 0.000 0.936 57 K CA -0.487 55.782 56.287 -0.031 0.000 0.801 57 K CB 1.011 33.509 32.500 -0.004 0.000 1.139 57 K HN 0.378 nan 8.250 nan 0.000 0.424 58 Y N 1.311 121.622 120.300 0.017 0.000 2.334 58 Y HA 0.332 4.882 4.550 0.000 0.000 0.328 58 Y C 0.072 175.991 175.900 0.031 0.000 1.130 58 Y CA -0.276 57.839 58.100 0.025 0.000 1.163 58 Y CB 2.317 40.789 38.460 0.020 0.000 1.207 58 Y HN 0.420 nan 8.280 nan 0.000 0.471 59 T N 5.359 120.027 114.554 0.190 0.000 2.892 59 T HA 0.476 4.826 4.350 0.000 0.000 0.311 59 T C -0.736 174.052 174.700 0.146 0.000 1.033 59 T CA -0.567 61.614 62.100 0.136 0.000 0.991 59 T CB 0.081 69.006 68.868 0.094 0.000 0.981 59 T HN 0.238 nan 8.240 nan 0.000 0.457 60 I N 2.587 123.235 120.570 0.131 0.000 2.460 60 I HA 0.600 4.770 4.170 0.000 0.000 0.298 60 I C 0.185 176.372 176.117 0.117 0.000 0.989 60 I CA -1.007 60.367 61.300 0.123 0.000 1.173 60 I CB 1.516 39.565 38.000 0.081 0.000 1.338 60 I HN 0.432 nan 8.210 nan 0.000 0.456 61 K N 3.603 124.084 120.400 0.135 0.000 2.464 61 K HA 0.779 5.099 4.320 0.000 0.000 0.253 61 K C -1.555 175.130 176.600 0.141 0.000 0.933 61 K CA -0.667 55.703 56.287 0.139 0.000 0.801 61 K CB 3.256 35.847 32.500 0.152 0.000 1.271 61 K HN 0.333 nan 8.250 nan 0.000 0.430 62 V N 1.898 121.888 119.914 0.125 0.000 2.841 62 V HA 0.360 4.480 4.120 0.000 0.000 0.310 62 V C -1.045 175.086 176.094 0.062 0.000 1.090 62 V CA -0.852 61.511 62.300 0.105 0.000 0.930 62 V CB 2.180 34.058 31.823 0.092 0.000 1.014 62 V HN 0.745 nan 8.190 nan 0.000 0.425 63 E N 2.202 122.410 120.200 0.014 0.000 2.224 63 E HA 0.615 4.965 4.350 0.000 0.000 0.265 63 E C -1.579 174.912 176.600 -0.183 0.000 0.878 63 E CA -0.528 55.779 56.400 -0.154 0.000 0.759 63 E CB 2.592 32.186 29.700 -0.175 0.000 1.164 63 E HN 0.435 nan 8.360 nan 0.000 0.414 64 V N 5.482 125.245 119.914 -0.251 0.000 2.357 64 V HA 0.381 4.501 4.120 0.000 0.000 0.284 64 V C -2.164 173.651 176.094 -0.465 0.000 1.018 64 V CA -1.704 60.382 62.300 -0.357 0.000 0.841 64 V CB 1.242 33.011 31.823 -0.091 0.000 0.991 64 V HN 0.562 nan 8.190 nan 0.000 0.437 65 P HA 0.429 nan 4.420 nan 0.000 0.285 65 P C -1.299 175.614 177.300 -0.646 0.000 1.269 65 P CA -1.027 61.720 63.100 -0.590 0.000 0.844 65 P CB 1.802 33.188 31.700 -0.525 0.000 1.094 66 K N 2.155 122.055 120.400 -0.833 0.000 2.347 66 K HA 0.315 4.635 4.320 0.000 0.000 0.262 66 K C -0.883 175.363 176.600 -0.590 0.000 1.052 66 K CA -0.659 55.059 56.287 -0.947 0.000 0.946 66 K CB -0.281 31.023 32.500 -1.994 0.000 1.220 66 K HN 0.124 nan 8.250 nan 0.000 0.450 67 V N 3.434 123.127 119.914 -0.368 0.000 2.655 67 V HA 0.499 4.619 4.120 0.000 0.000 0.300 67 V C 0.304 176.281 176.094 -0.196 0.000 1.044 67 V CA 0.556 62.714 62.300 -0.236 0.000 1.095 67 V CB 0.452 32.187 31.823 -0.147 0.000 0.952 67 V HN 0.942 nan 8.190 nan 0.000 0.485 68 A N 3.858 126.587 122.820 -0.152 0.000 2.601 68 A HA 0.739 5.059 4.320 0.000 0.000 0.291 68 A C -0.546 176.995 177.584 -0.072 0.000 1.075 68 A CA -0.611 51.363 52.037 -0.106 0.000 0.671 68 A CB 1.756 20.687 19.000 -0.115 0.000 1.277 68 A HN 0.592 nan 8.150 nan 0.000 0.417 69 T N 1.825 116.350 114.554 -0.047 0.000 2.758 69 T HA 0.499 4.849 4.350 0.000 0.000 0.285 69 T C -0.257 174.429 174.700 -0.023 0.000 0.981 69 T CA -0.134 61.947 62.100 -0.033 0.000 0.965 69 T CB 1.002 69.855 68.868 -0.024 0.000 0.927 69 T HN 0.654 nan 8.240 nan 0.000 0.448 70 Q N 2.829 122.617 119.800 -0.020 0.000 2.278 70 Q HA 0.436 4.776 4.340 0.000 0.000 0.257 70 Q C -1.115 174.881 176.000 -0.006 0.000 0.928 70 Q CA -0.428 55.368 55.803 -0.010 0.000 0.932 70 Q CB 0.792 29.525 28.738 -0.008 0.000 1.221 70 Q HN 0.494 nan 8.270 nan 0.000 0.434 71 T N 3.434 117.987 114.554 -0.002 0.000 2.786 71 T HA 0.523 4.873 4.350 0.000 0.000 0.283 71 T C -1.126 173.575 174.700 0.002 0.000 0.992 71 T CA -0.481 61.618 62.100 -0.001 0.000 0.954 71 T CB 1.316 70.183 68.868 -0.001 0.000 0.934 71 T HN 0.427 nan 8.240 nan 0.000 0.440 72 V N 2.327 122.242 119.914 0.002 0.000 2.567 72 V HA 0.630 4.750 4.120 0.000 0.000 0.298 72 V C 0.833 176.928 176.094 0.003 0.000 1.047 72 V CA -0.207 62.095 62.300 0.003 0.000 0.880 72 V CB 1.383 33.209 31.823 0.004 0.000 1.009 72 V HN 1.160 nan 8.190 nan 0.000 0.429 73 G N 3.375 112.177 108.800 0.003 0.000 2.148 73 G HA2 0.046 4.006 3.960 0.000 0.000 0.254 73 G HA3 0.046 4.006 3.960 0.000 0.000 0.254 73 G C 1.189 176.090 174.900 0.002 0.000 0.981 73 G CA 0.775 45.877 45.100 0.002 0.000 0.670 73 G HN 2.433 nan 8.290 nan 0.000 0.528 74 G N -2.797 106.003 108.800 0.001 0.000 2.157 74 G HA2 0.023 3.983 3.960 0.000 0.000 0.248 74 G HA3 0.023 3.983 3.960 0.000 0.000 0.248 74 G C 0.258 175.157 174.900 -0.000 0.000 0.979 74 G CA 0.472 45.572 45.100 0.000 0.000 0.650 74 G HN 1.679 nan 8.290 nan 0.000 0.529 75 V N 2.049 121.963 119.914 -0.000 0.000 2.328 75 V HA 0.449 4.569 4.120 0.000 0.000 0.278 75 V C 0.300 176.392 176.094 -0.002 0.000 1.021 75 V CA -0.845 61.455 62.300 -0.001 0.000 0.838 75 V CB 1.330 33.153 31.823 -0.000 0.000 0.999 75 V HN 0.420 nan 8.190 nan 0.000 0.447 76 E N 6.095 126.293 120.200 -0.004 0.000 2.249 76 E HA 0.678 5.028 4.350 0.000 0.000 0.280 76 E C -1.127 175.468 176.600 -0.008 0.000 1.016 76 E CA -0.596 55.800 56.400 -0.006 0.000 0.830 76 E CB 2.099 31.794 29.700 -0.008 0.000 1.081 76 E HN 0.461 nan 8.360 nan 0.000 0.395 77 L N 3.170 124.387 121.223 -0.010 0.000 2.408 77 L HA 0.411 4.751 4.340 0.000 0.000 0.268 77 L C -2.525 174.333 176.870 -0.019 0.000 0.986 77 L CA -2.615 52.218 54.840 -0.012 0.000 0.820 77 L CB 2.375 44.428 42.059 -0.009 0.000 1.303 77 L HN 0.294 nan 8.230 nan 0.000 0.411 78 P HA 0.201 nan 4.420 nan 0.000 0.282 78 P C -0.750 176.527 177.300 -0.038 0.000 1.274 78 P CA -0.175 62.906 63.100 -0.032 0.000 0.770 78 P CB 1.152 32.835 31.700 -0.028 0.000 0.867 79 V N 0.363 120.245 119.914 -0.052 0.000 3.084 79 V HA 0.971 5.091 4.120 0.000 0.000 0.311 79 V C -1.113 174.919 176.094 -0.103 0.000 1.311 79 V CA -1.688 60.575 62.300 -0.060 0.000 1.062 79 V CB 1.546 33.345 31.823 -0.041 0.000 1.113 79 V HN 0.419 nan 8.190 nan 0.000 0.468 80 A N -0.367 122.384 122.820 -0.115 0.000 2.291 80 A HA 0.873 5.193 4.320 0.000 0.000 0.311 80 A C 1.014 178.489 177.584 -0.182 0.000 1.224 80 A CA -0.053 51.866 52.037 -0.197 0.000 0.821 80 A CB 1.055 19.935 19.000 -0.199 0.000 1.172 80 A HN 2.104 nan 8.150 nan 0.000 0.494 81 A N 3.244 125.897 122.820 -0.279 0.000 1.917 81 A HA 0.122 4.442 4.320 0.000 0.000 0.219 81 A C 0.909 178.475 177.584 -0.030 0.000 1.182 81 A CA 1.846 53.773 52.037 -0.183 0.000 0.633 81 A CB -0.428 18.403 19.000 -0.281 0.000 0.819 81 A HN 1.456 nan 8.150 nan 0.000 0.448 82 W N -3.994 117.289 121.300 -0.028 0.000 2.895 82 W HA 0.730 5.390 4.660 -0.000 0.000 0.377 82 W C -1.074 175.404 176.519 -0.069 0.000 1.191 82 W CA -1.139 56.199 57.345 -0.013 0.000 1.179 82 W CB 0.494 29.958 29.460 0.005 0.000 1.469 82 W HN -0.068 nan 8.180 nan 0.000 0.577 83 R N 0.855 121.576 120.500 0.368 0.000 2.725 83 R HA 0.484 4.824 4.340 0.000 0.000 0.277 83 R C -0.874 175.463 176.300 0.062 0.000 0.987 83 R CA -0.790 55.316 56.100 0.010 0.000 0.901 83 R CB 2.638 32.691 30.300 -0.411 0.000 1.207 83 R HN 0.404 nan 8.270 nan 0.000 0.463 84 S N 1.742 117.431 115.700 -0.018 0.000 2.480 84 S HA 0.448 4.918 4.470 0.000 0.000 0.286 84 S C -1.298 173.192 174.600 -0.182 0.000 1.180 84 S CA -0.404 57.821 58.200 0.042 0.000 1.075 84 S CB 0.336 63.614 63.200 0.130 0.000 0.996 84 S HN 0.375 nan 8.310 nan 0.000 0.487 85 Y N 3.932 124.280 120.300 0.080 0.000 2.328 85 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 85 Y C -0.172 175.763 175.900 0.057 0.000 0.966 85 Y CA -0.933 57.206 58.100 0.065 0.000 1.136 85 Y CB 1.355 39.848 38.460 0.056 0.000 1.170 85 Y HN 0.525 nan 8.280 nan 0.000 0.470 86 L N 4.848 126.176 121.223 0.175 0.000 2.305 86 L HA 0.572 4.912 4.340 0.000 0.000 0.284 86 L C -1.182 175.766 176.870 0.130 0.000 1.013 86 L CA -0.424 54.493 54.840 0.127 0.000 0.819 86 L CB 0.941 43.054 42.059 0.091 0.000 1.227 86 L HN 0.619 nan 8.230 nan 0.000 0.417 87 N N 6.578 125.344 118.700 0.110 0.000 2.491 87 N HA 0.549 5.289 4.740 0.000 0.000 0.274 87 N C -1.322 174.233 175.510 0.075 0.000 1.023 87 N CA -0.428 52.680 53.050 0.097 0.000 0.902 87 N CB 1.238 39.778 38.487 0.089 0.000 1.267 87 N HN 0.793 nan 8.380 nan 0.000 0.503 88 M N 0.733 120.377 119.600 0.073 0.000 2.530 88 M HA 0.638 5.118 4.480 0.000 0.000 0.307 88 M C -1.190 175.152 176.300 0.070 0.000 1.161 88 M CA -0.582 54.754 55.300 0.061 0.000 0.903 88 M CB 2.649 35.277 32.600 0.047 0.000 1.711 88 M HN 0.108 nan 8.290 nan 0.000 0.451 89 E N 2.604 122.842 120.200 0.064 0.000 2.224 89 E HA 0.569 4.919 4.350 0.000 0.000 0.265 89 E C -1.910 174.736 176.600 0.077 0.000 0.878 89 E CA -0.886 55.560 56.400 0.078 0.000 0.759 89 E CB 3.185 32.923 29.700 0.063 0.000 1.164 89 E HN 0.653 nan 8.360 nan 0.000 0.414 90 L N 2.386 123.678 121.223 0.114 0.000 2.349 90 L HA 0.412 4.752 4.340 0.000 0.000 0.278 90 L C -0.924 176.039 176.870 0.156 0.000 0.996 90 L CA -0.064 54.840 54.840 0.107 0.000 0.825 90 L CB 1.891 43.989 42.059 0.065 0.000 1.243 90 L HN 0.338 nan 8.230 nan 0.000 0.412 91 T N 6.848 121.464 114.554 0.103 0.000 2.758 91 T HA 0.641 4.991 4.350 0.000 0.000 0.285 91 T C -0.242 174.512 174.700 0.091 0.000 0.981 91 T CA -0.030 62.126 62.100 0.092 0.000 0.965 91 T CB 0.447 69.350 68.868 0.058 0.000 0.927 91 T HN 0.434 nan 8.240 nan 0.000 0.448 92 I N 5.475 126.106 120.570 0.101 0.000 2.439 92 I HA 0.333 4.503 4.170 0.000 0.000 0.285 92 I C -2.462 173.680 176.117 0.043 0.000 1.021 92 I CA -2.776 58.576 61.300 0.087 0.000 1.091 92 I CB 2.273 40.349 38.000 0.128 0.000 1.242 92 I HN 0.305 nan 8.210 nan 0.000 0.439 93 P HA 0.072 nan 4.420 nan 0.000 0.268 93 P C 1.111 178.340 177.300 -0.119 0.000 1.208 93 P CA -0.179 62.915 63.100 -0.010 0.000 0.777 93 P CB 0.582 32.365 31.700 0.139 0.000 0.875 94 I N -2.468 117.887 120.570 -0.359 0.000 3.241 94 I HA -0.079 4.091 4.170 0.000 0.000 0.280 94 I C 0.372 176.232 176.117 -0.428 0.000 1.320 94 I CA 1.221 62.281 61.300 -0.400 0.000 1.413 94 I CB -0.784 36.937 38.000 -0.464 0.000 1.060 94 I HN 0.059 nan 8.210 nan 0.000 0.500 95 F N 2.267 122.228 119.950 0.018 0.000 2.776 95 F HA 0.430 4.957 4.527 -0.000 0.000 0.300 95 F C 1.810 177.620 175.800 0.017 0.000 1.116 95 F CA -0.363 57.646 58.000 0.015 0.000 1.375 95 F CB -0.521 38.486 39.000 0.012 0.000 1.109 95 F HN 0.028 nan 8.300 nan 0.000 0.585 96 A N 1.208 124.106 122.820 0.130 0.000 2.492 96 A HA 0.396 4.716 4.320 0.000 0.000 0.254 96 A C 0.825 178.451 177.584 0.069 0.000 1.091 96 A CA 0.051 52.145 52.037 0.096 0.000 0.768 96 A CB -0.448 18.594 19.000 0.071 0.000 1.028 96 A HN 0.309 nan 8.150 nan 0.000 0.498 97 T N 0.766 115.359 114.554 0.065 0.000 2.810 97 T HA 0.207 4.557 4.350 0.000 0.000 0.277 97 T C 1.026 175.748 174.700 0.036 0.000 0.973 97 T CA -0.190 61.939 62.100 0.048 0.000 0.949 97 T CB 0.375 69.270 68.868 0.045 0.000 1.075 97 T HN 0.476 nan 8.240 nan 0.000 0.537 98 N N 0.454 119.171 118.700 0.029 0.000 2.166 98 N HA -0.076 4.664 4.740 0.000 0.000 0.186 98 N C 2.170 177.689 175.510 0.015 0.000 1.019 98 N CA 1.583 54.646 53.050 0.022 0.000 0.856 98 N CB -0.657 37.841 38.487 0.018 0.000 0.993 98 N HN 0.673 nan 8.380 nan 0.000 0.426 99 S N 0.558 116.268 115.700 0.016 0.000 2.368 99 S HA -0.095 4.375 4.470 0.000 0.000 0.225 99 S C 1.247 175.854 174.600 0.012 0.000 1.030 99 S CA 1.048 59.254 58.200 0.011 0.000 0.999 99 S CB -0.329 62.879 63.200 0.012 0.000 0.844 99 S HN 0.299 nan 8.310 nan 0.000 0.459 100 D N 1.207 121.620 120.400 0.021 0.000 2.123 100 D HA -0.068 4.572 4.640 0.000 0.000 0.196 100 D C 2.013 178.322 176.300 0.015 0.000 0.992 100 D CA 0.905 54.919 54.000 0.024 0.000 0.833 100 D CB -0.557 40.268 40.800 0.041 0.000 0.954 100 D HN 0.384 nan 8.370 nan 0.000 0.455 101 C N 0.573 119.881 119.300 0.014 0.000 2.440 101 C HA -0.037 4.423 4.460 0.000 0.000 0.278 101 C C 2.587 177.565 174.990 -0.020 0.000 1.295 101 C CA 0.165 59.183 59.018 -0.001 0.000 1.738 101 C CB -0.726 27.018 27.740 0.006 0.000 1.987 101 C HN 0.391 nan 8.230 nan 0.000 0.492 102 E N 0.392 120.583 120.200 -0.014 0.000 2.110 102 E HA -0.214 4.136 4.350 0.000 0.000 0.193 102 E C 1.966 178.552 176.600 -0.023 0.000 0.988 102 E CA 0.869 57.256 56.400 -0.022 0.000 0.804 102 E CB -0.165 29.526 29.700 -0.014 0.000 0.745 102 E HN 0.505 nan 8.360 nan 0.000 0.458 103 L N 0.733 121.948 121.223 -0.014 0.000 1.994 103 L HA -0.164 4.176 4.340 0.000 0.000 0.208 103 L C 2.036 178.895 176.870 -0.018 0.000 1.071 103 L CA 1.469 56.302 54.840 -0.012 0.000 0.745 103 L CB -0.216 41.841 42.059 -0.003 0.000 0.892 103 L HN 0.138 nan 8.230 nan 0.000 0.431 104 I N -1.559 119.000 120.570 -0.019 0.000 2.194 104 I HA -0.353 3.817 4.170 0.000 0.000 0.246 104 I C 2.322 178.412 176.117 -0.043 0.000 1.093 104 I CA 1.426 62.710 61.300 -0.026 0.000 1.355 104 I CB -0.413 37.571 38.000 -0.027 0.000 1.046 104 I HN 0.097 nan 8.210 nan 0.000 0.413 105 V N 0.690 120.571 119.914 -0.056 0.000 2.295 105 V HA -0.281 3.839 4.120 0.000 0.000 0.246 105 V C 2.435 178.498 176.094 -0.052 0.000 1.049 105 V CA 1.771 64.029 62.300 -0.069 0.000 1.024 105 V CB -0.674 31.101 31.823 -0.080 0.000 0.648 105 V HN 0.384 nan 8.190 nan 0.000 0.447 106 K N 0.242 120.619 120.400 -0.039 0.000 2.103 106 K HA -0.178 4.142 4.320 0.000 0.000 0.207 106 K C 2.301 178.884 176.600 -0.028 0.000 1.048 106 K CA 1.545 57.813 56.287 -0.031 0.000 0.930 106 K CB -0.449 32.036 32.500 -0.024 0.000 0.716 106 K HN 0.489 nan 8.250 nan 0.000 0.444 107 A N 1.433 124.237 122.820 -0.026 0.000 1.902 107 A HA -0.162 4.158 4.320 0.000 0.000 0.217 107 A C 2.170 179.740 177.584 -0.024 0.000 1.181 107 A CA 1.496 53.520 52.037 -0.021 0.000 0.623 107 A CB -0.422 18.568 19.000 -0.017 0.000 0.818 107 A HN 0.190 nan 8.150 nan 0.000 0.443 108 M N -1.029 118.552 119.600 -0.032 0.000 2.132 108 M HA -0.216 4.264 4.480 0.000 0.000 0.263 108 M C 2.454 178.735 176.300 -0.032 0.000 1.065 108 M CA 1.654 56.933 55.300 -0.034 0.000 1.122 108 M CB -0.356 32.214 32.600 -0.049 0.000 1.365 108 M HN 0.511 nan 8.290 nan 0.000 0.411 109 Q N -0.476 119.303 119.800 -0.036 0.000 2.079 109 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 109 Q C 2.184 178.170 176.000 -0.024 0.000 0.974 109 Q CA 1.434 57.217 55.803 -0.032 0.000 0.840 109 Q CB -0.403 28.314 28.738 -0.036 0.000 0.898 109 Q HN 0.668 nan 8.270 nan 0.000 0.430 110 G N 1.265 110.051 108.800 -0.022 0.000 2.418 110 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 110 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 110 G C 1.419 176.309 174.900 -0.016 0.000 1.158 110 G CA 0.652 45.741 45.100 -0.018 0.000 0.771 110 G HN 0.288 nan 8.290 nan 0.000 0.545 111 L N 0.013 121.227 121.223 -0.016 0.000 2.127 111 L HA 0.069 4.409 4.340 0.000 0.000 0.211 111 L C 2.049 178.912 176.870 -0.011 0.000 1.089 111 L CA 1.537 56.369 54.840 -0.013 0.000 0.757 111 L CB -0.063 41.989 42.059 -0.012 0.000 0.899 111 L HN 0.205 nan 8.230 nan 0.000 0.434 112 L N -0.921 120.295 121.223 -0.011 0.000 2.728 112 L HA 0.174 4.514 4.340 0.000 0.000 0.238 112 L C 0.795 177.660 176.870 -0.007 0.000 1.143 112 L CA -0.357 54.479 54.840 -0.007 0.000 0.937 112 L CB -0.256 41.800 42.059 -0.006 0.000 1.225 112 L HN 0.081 nan 8.230 nan 0.000 0.507 113 K N 1.127 121.521 120.400 -0.010 0.000 2.485 113 K HA -0.036 4.284 4.320 0.000 0.000 0.277 113 K C -0.179 176.417 176.600 -0.006 0.000 0.990 113 K CA -0.239 56.042 56.287 -0.010 0.000 0.994 113 K CB 0.481 32.974 32.500 -0.012 0.000 0.906 113 K HN -0.121 nan 8.250 nan 0.000 0.488 114 D N 2.272 122.670 120.400 -0.004 0.000 2.533 114 D HA 0.128 4.768 4.640 0.000 0.000 0.236 114 D C 1.066 177.365 176.300 -0.003 0.000 1.137 114 D CA 2.021 56.021 54.000 -0.001 0.000 0.867 114 D CB 0.620 41.420 40.800 -0.000 0.000 1.170 114 D HN 0.737 nan 8.370 nan 0.000 0.474 115 G N 2.573 111.372 108.800 -0.001 0.000 2.258 115 G HA2 -0.285 3.675 3.960 0.000 0.000 0.233 115 G HA3 -0.285 3.675 3.960 0.000 0.000 0.233 115 G C 0.587 175.481 174.900 -0.011 0.000 1.006 115 G CA -0.249 44.849 45.100 -0.003 0.000 0.620 115 G HN 0.547 nan 8.290 nan 0.000 0.511 116 N N 1.874 120.567 118.700 -0.013 0.000 2.444 116 N HA 0.407 5.147 4.740 0.000 0.000 0.255 116 N C -0.947 174.548 175.510 -0.026 0.000 1.255 116 N CA -1.122 51.916 53.050 -0.020 0.000 0.933 116 N CB 0.757 39.234 38.487 -0.017 0.000 1.143 116 N HN 0.055 nan 8.380 nan 0.000 0.453 117 P HA -0.156 nan 4.420 nan 0.000 0.214 117 P C 1.343 178.620 177.300 -0.038 0.000 1.172 117 P CA 1.217 64.281 63.100 -0.059 0.000 0.925 117 P CB 0.156 31.813 31.700 -0.071 0.000 0.793 118 I N -0.601 119.954 120.570 -0.025 0.000 2.127 118 I HA -0.199 3.971 4.170 0.000 0.000 0.241 118 I C -0.697 175.421 176.117 0.002 0.000 1.075 118 I CA 2.384 63.678 61.300 -0.010 0.000 1.334 118 I CB -1.980 36.017 38.000 -0.006 0.000 1.040 118 I HN 0.103 nan 8.210 nan 0.000 0.405 119 P HA -0.087 nan 4.420 nan 0.000 0.216 119 P C 1.806 179.116 177.300 0.016 0.000 1.153 119 P CA 1.528 64.634 63.100 0.010 0.000 0.848 119 P CB -0.050 31.654 31.700 0.006 0.000 0.787 120 S N 0.012 115.719 115.700 0.011 0.000 2.359 120 S HA -0.181 4.289 4.470 0.000 0.000 0.224 120 S C 2.111 176.736 174.600 0.041 0.000 1.035 120 S CA 1.544 59.757 58.200 0.022 0.000 1.018 120 S CB -1.247 61.959 63.200 0.011 0.000 0.876 120 S HN 0.170 nan 8.310 nan 0.000 0.448 121 A N 1.599 124.440 122.820 0.035 0.000 1.858 121 A HA -0.075 4.245 4.320 0.000 0.000 0.216 121 A C 2.119 179.736 177.584 0.055 0.000 1.190 121 A CA 1.413 53.488 52.037 0.062 0.000 0.617 121 A CB -0.829 18.196 19.000 0.043 0.000 0.827 121 A HN 0.468 nan 8.150 nan 0.000 0.443 122 I N -0.100 120.493 120.570 0.038 0.000 2.163 122 I HA -0.300 3.870 4.170 0.000 0.000 0.243 122 I C 2.844 178.983 176.117 0.037 0.000 1.085 122 I CA 1.230 62.550 61.300 0.035 0.000 1.347 122 I CB -0.356 37.663 38.000 0.032 0.000 1.044 122 I HN 0.345 nan 8.210 nan 0.000 0.408 123 A N 0.330 123.172 122.820 0.038 0.000 2.178 123 A HA 0.077 4.397 4.320 0.000 0.000 0.218 123 A C 1.920 179.528 177.584 0.039 0.000 1.157 123 A CA 1.589 53.650 52.037 0.039 0.000 0.689 123 A CB -0.519 18.502 19.000 0.035 0.000 0.787 123 A HN 0.467 nan 8.150 nan 0.000 0.465 124 A N -1.172 121.674 122.820 0.044 0.000 2.606 124 A HA 0.398 4.718 4.320 0.000 0.000 0.290 124 A C 0.576 178.180 177.584 0.033 0.000 1.174 124 A CA -0.031 52.032 52.037 0.042 0.000 0.958 124 A CB -0.246 18.791 19.000 0.061 0.000 1.194 124 A HN 0.326 nan 8.150 nan 0.000 0.526 125 N N 0.225 118.941 118.700 0.025 0.000 2.708 125 N HA -0.141 4.599 4.740 0.000 0.000 0.249 125 N C -0.233 175.289 175.510 0.019 0.000 1.097 125 N CA 1.376 54.432 53.050 0.010 0.000 0.710 125 N CB -1.002 37.482 38.487 -0.005 0.000 1.032 125 N HN 0.535 nan 8.380 nan 0.000 0.551 126 S N -1.788 113.940 115.700 0.046 0.000 2.715 126 S HA 0.864 5.334 4.470 0.000 0.000 0.307 126 S C 0.896 175.551 174.600 0.091 0.000 1.119 126 S CA -0.204 58.041 58.200 0.075 0.000 0.937 126 S CB 2.426 65.708 63.200 0.137 0.000 1.150 126 S HN 0.363 nan 8.310 nan 0.000 0.521 127 G N -0.078 108.798 108.800 0.127 0.000 3.008 127 G HA2 0.634 4.594 3.960 0.000 0.000 0.181 127 G HA3 0.634 4.594 3.960 0.000 0.000 0.181 127 G C -0.934 174.056 174.900 0.151 0.000 1.309 127 G CA -0.577 44.588 45.100 0.107 0.000 1.009 127 G HN 0.505 nan 8.290 nan 0.000 0.584 128 I N 0.734 121.361 120.570 0.095 0.000 2.428 128 I HA 0.487 4.657 4.170 0.000 0.000 0.296 128 I C -0.388 175.794 176.117 0.109 0.000 0.985 128 I CA -0.597 60.712 61.300 0.015 0.000 1.260 128 I CB 0.607 38.592 38.000 -0.026 0.000 1.389 128 I HN 0.673 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758