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 1aq4_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVACSVRQ 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 0.078 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N 0.005 115.761 115.700 0.094 0.000 2.579 2 S HA 0.498 4.968 4.470 0.000 0.000 0.290 2 S C -0.638 174.052 174.600 0.151 0.000 1.123 2 S CA 0.143 58.424 58.200 0.135 0.000 0.894 2 S CB 0.827 64.112 63.200 0.142 0.000 1.095 2 S HN 1.650 nan 8.310 nan 0.000 0.450 3 N N 2.138 120.956 118.700 0.197 0.000 2.177 3 N HA 0.145 4.885 4.740 0.000 0.000 0.218 3 N C -0.399 175.335 175.510 0.372 0.000 1.182 3 N CA -0.190 52.988 53.050 0.213 0.000 0.882 3 N CB 0.003 38.585 38.487 0.157 0.000 1.052 3 N HN 0.376 nan 8.380 nan 0.000 0.519 4 F N 3.246 123.284 119.950 0.146 0.000 2.573 4 F HA 0.436 4.963 4.527 0.000 0.000 0.349 4 F C -0.038 175.843 175.800 0.134 0.000 1.213 4 F CA -0.835 57.212 58.000 0.078 0.000 1.300 4 F CB -0.731 38.217 39.000 -0.086 0.000 1.661 4 F HN 0.042 nan 8.300 nan 0.000 0.616 5 T N 0.271 115.013 114.554 0.313 0.000 2.858 5 T HA 0.409 4.759 4.350 0.000 0.000 0.285 5 T C -0.407 174.548 174.700 0.425 0.000 1.052 5 T CA -1.047 61.169 62.100 0.193 0.000 1.009 5 T CB 1.722 70.693 68.868 0.173 0.000 1.241 5 T HN 0.480 nan 8.240 nan 0.000 0.542 6 Q N 0.330 120.272 119.800 0.238 0.000 2.368 6 Q HA 0.585 4.925 4.340 0.000 0.000 0.237 6 Q C -1.131 175.047 176.000 0.296 0.000 0.987 6 Q CA -0.829 55.118 55.803 0.239 0.000 0.896 6 Q CB 0.575 29.356 28.738 0.071 0.000 1.241 6 Q HN 0.793 nan 8.270 nan 0.000 0.485 7 F N -1.989 117.953 119.950 -0.013 0.000 2.741 7 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 7 F C -1.927 173.810 175.800 -0.105 0.000 1.149 7 F CA -1.416 56.541 58.000 -0.072 0.000 0.930 7 F CB 0.768 39.695 39.000 -0.122 0.000 1.312 7 F HN 0.248 nan 8.300 nan 0.000 0.450 8 V N 3.475 123.426 119.914 0.063 0.000 2.427 8 V HA 0.122 4.242 4.120 0.000 0.000 0.268 8 V C 0.620 176.686 176.094 -0.047 0.000 1.046 8 V CA -0.105 62.151 62.300 -0.073 0.000 0.970 8 V CB 0.709 32.517 31.823 -0.025 0.000 1.001 8 V HN 0.886 nan 8.190 nan 0.000 0.476 9 L N 6.613 127.683 121.223 -0.255 0.000 2.084 9 L HA 0.227 4.567 4.340 0.000 0.000 0.202 9 L C 0.794 177.596 176.870 -0.113 0.000 1.074 9 L CA 1.755 56.491 54.840 -0.174 0.000 0.757 9 L CB 0.426 42.292 42.059 -0.321 0.000 0.918 9 L HN 0.436 nan 8.230 nan 0.000 0.444 10 V N 1.415 121.215 119.914 -0.191 0.000 2.334 10 V HA 0.282 4.402 4.120 0.000 0.000 0.281 10 V C -0.864 175.168 176.094 -0.104 0.000 1.016 10 V CA -0.934 61.289 62.300 -0.129 0.000 0.832 10 V CB 1.042 32.767 31.823 -0.163 0.000 0.999 10 V HN 0.130 nan 8.190 nan 0.000 0.439 11 D N 4.487 124.853 120.400 -0.057 0.000 2.365 11 D HA 0.149 4.789 4.640 0.000 0.000 0.237 11 D C -0.237 176.041 176.300 -0.037 0.000 1.190 11 D CA -0.090 53.883 54.000 -0.044 0.000 0.867 11 D CB 0.640 41.425 40.800 -0.025 0.000 1.050 11 D HN 0.425 nan 8.370 nan 0.000 0.491 12 N N 3.144 121.819 118.700 -0.042 0.000 3.012 12 N HA 0.314 5.054 4.740 0.000 0.000 0.270 12 N C 0.873 176.367 175.510 -0.025 0.000 1.469 12 N CA 0.004 53.035 53.050 -0.030 0.000 0.928 12 N CB 0.938 39.404 38.487 -0.035 0.000 1.219 12 N HN 0.735 nan 8.380 nan 0.000 0.492 13 G N 1.452 110.240 108.800 -0.020 0.000 2.561 13 G HA2 -0.318 3.642 3.960 0.000 0.000 0.289 13 G HA3 -0.318 3.642 3.960 0.000 0.000 0.289 13 G C 0.580 175.468 174.900 -0.020 0.000 1.169 13 G CA 0.230 45.320 45.100 -0.017 0.000 0.980 13 G HN 0.553 nan 8.290 nan 0.000 0.550 14 G N -0.324 108.464 108.800 -0.020 0.000 3.528 14 G HA2 0.600 4.560 3.960 0.000 0.000 0.266 14 G HA3 0.600 4.560 3.960 0.000 0.000 0.266 14 G C 0.253 175.137 174.900 -0.026 0.000 1.004 14 G CA 1.533 46.620 45.100 -0.022 0.000 0.853 14 G HN 1.824 nan 8.290 nan 0.000 0.501 15 T N -3.110 111.428 114.554 -0.027 0.000 3.011 15 T HA 0.535 4.885 4.350 0.000 0.000 0.303 15 T C 0.643 175.325 174.700 -0.031 0.000 0.997 15 T CA 0.069 62.152 62.100 -0.028 0.000 1.007 15 T CB 1.573 70.429 68.868 -0.020 0.000 1.017 15 T HN 1.259 nan 8.240 nan 0.000 0.443 16 G N 2.160 110.937 108.800 -0.039 0.000 2.144 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 16 G C -0.433 174.428 174.900 -0.066 0.000 0.988 16 G CA -0.422 44.652 45.100 -0.043 0.000 0.659 16 G HN 0.830 nan 8.290 nan 0.000 0.522 17 D N 0.116 120.471 120.400 -0.074 0.000 2.389 17 D HA 0.431 5.071 4.640 0.000 0.000 0.247 17 D C 0.613 176.821 176.300 -0.154 0.000 1.128 17 D CA 0.101 54.040 54.000 -0.101 0.000 0.884 17 D CB 1.725 42.476 40.800 -0.082 0.000 1.194 17 D HN 0.144 nan 8.370 nan 0.000 0.441 18 V N 2.876 122.648 119.914 -0.235 0.000 2.350 18 V HA 0.275 4.395 4.120 0.000 0.000 0.276 18 V C 0.528 176.413 176.094 -0.347 0.000 1.028 18 V CA -0.348 61.730 62.300 -0.371 0.000 0.860 18 V CB 1.438 32.831 31.823 -0.717 0.000 0.990 18 V HN 0.480 nan 8.190 nan 0.000 0.453 19 T N 4.535 118.917 114.554 -0.286 0.000 2.859 19 T HA 0.571 4.921 4.350 0.000 0.000 0.281 19 T C -0.537 173.983 174.700 -0.299 0.000 1.005 19 T CA -0.331 61.606 62.100 -0.273 0.000 1.025 19 T CB 1.909 70.679 68.868 -0.164 0.000 0.977 19 T HN 0.351 nan 8.240 nan 0.000 0.458 20 V N 2.546 122.209 119.914 -0.418 0.000 2.487 20 V HA 0.770 4.891 4.120 0.000 0.000 0.298 20 V C -0.307 175.702 176.094 -0.142 0.000 1.028 20 V CA -0.588 61.516 62.300 -0.328 0.000 0.860 20 V CB 1.400 32.892 31.823 -0.552 0.000 0.991 20 V HN 1.090 nan 8.190 nan 0.000 0.427 21 A N 7.605 130.436 122.820 0.018 0.000 2.340 21 A HA 0.936 5.256 4.320 0.000 0.000 0.331 21 A C -2.809 174.784 177.584 0.014 0.000 1.140 21 A CA -2.036 50.037 52.037 0.059 0.000 0.801 21 A CB 1.360 20.345 19.000 -0.024 0.000 1.234 21 A HN 0.645 nan 8.150 nan 0.000 0.469 22 P HA -0.008 nan 4.420 nan 0.000 0.264 22 P C 0.665 177.741 177.300 -0.374 0.000 1.183 22 P CA 0.921 63.534 63.100 -0.811 0.000 0.763 22 P CB 0.942 31.783 31.700 -1.432 0.000 0.807 23 S N 2.011 117.600 115.700 -0.184 0.000 2.741 23 S HA 0.112 4.582 4.470 0.000 0.000 0.245 23 S C 0.305 174.950 174.600 0.075 0.000 1.083 23 S CA -0.077 58.109 58.200 -0.023 0.000 0.873 23 S CB 0.088 63.303 63.200 0.026 0.000 0.814 23 S HN 0.568 nan 8.310 nan 0.000 0.476 24 N N -0.307 118.503 118.700 0.183 0.000 2.521 24 N HA 0.206 4.946 4.740 0.000 0.000 0.269 24 N C -2.330 173.308 175.510 0.214 0.000 1.079 24 N CA -0.276 52.890 53.050 0.194 0.000 0.980 24 N CB 1.453 40.006 38.487 0.111 0.000 1.667 24 N HN 0.174 nan 8.380 nan 0.000 0.498 25 F N 2.892 122.826 119.950 -0.027 0.000 2.530 25 F HA 0.589 5.116 4.527 -0.000 0.000 0.318 25 F C -0.661 175.057 175.800 -0.136 0.000 1.356 25 F CA -1.075 56.783 58.000 -0.236 0.000 1.135 25 F CB -0.122 38.587 39.000 -0.486 0.000 1.315 25 F HN 0.558 nan 8.300 nan 0.000 0.549 26 A N 2.083 125.009 122.820 0.177 0.000 2.290 26 A HA 0.503 4.823 4.320 0.000 0.000 0.310 26 A C 0.498 178.121 177.584 0.064 0.000 1.202 26 A CA -0.387 51.688 52.037 0.064 0.000 0.837 26 A CB -0.031 18.999 19.000 0.050 0.000 1.139 26 A HN 0.688 nan 8.150 nan 0.000 0.509 27 N N 0.993 119.690 118.700 -0.005 0.000 2.738 27 N HA -0.181 4.559 4.740 0.000 0.000 0.249 27 N C 0.820 176.356 175.510 0.043 0.000 1.047 27 N CA 1.480 54.529 53.050 -0.000 0.000 0.707 27 N CB -1.161 37.334 38.487 0.015 0.000 0.937 27 N HN 2.017 nan 8.380 nan 0.000 0.545 28 G N -2.100 106.739 108.800 0.065 0.000 2.166 28 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 28 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 28 G C 0.020 175.075 174.900 0.260 0.000 0.986 28 G CA 0.459 45.685 45.100 0.210 0.000 0.683 28 G HN 0.524 nan 8.290 nan 0.000 0.527 29 V N 0.793 120.840 119.914 0.221 0.000 2.326 29 V HA 0.731 4.851 4.120 0.000 0.000 0.281 29 V C 0.609 176.657 176.094 -0.078 0.000 1.015 29 V CA -0.450 61.894 62.300 0.072 0.000 0.823 29 V CB 1.293 33.160 31.823 0.073 0.000 1.009 29 V HN 0.982 nan 8.190 nan 0.000 0.436 30 A N 4.421 126.976 122.820 -0.441 0.000 2.320 30 A HA 0.638 4.958 4.320 0.000 0.000 0.287 30 A C 0.009 177.430 177.584 -0.271 0.000 1.181 30 A CA -0.247 51.252 52.037 -0.897 0.000 0.831 30 A CB 0.405 18.494 19.000 -1.519 0.000 1.102 30 A HN 0.858 nan 8.150 nan 0.000 0.513 31 E N 2.948 123.073 120.200 -0.125 0.000 2.212 31 E HA 0.496 4.846 4.350 0.000 0.000 0.268 31 E C -1.516 175.191 176.600 0.179 0.000 0.902 31 E CA -0.615 55.878 56.400 0.156 0.000 0.779 31 E CB 1.194 30.974 29.700 0.132 0.000 1.172 31 E HN 0.745 nan 8.360 nan 0.000 0.409 32 W N 4.823 126.220 121.300 0.161 0.000 2.785 32 W HA 0.476 5.136 4.660 -0.000 0.000 0.333 32 W C -0.804 175.730 176.519 0.026 0.000 1.062 32 W CA -0.778 56.615 57.345 0.080 0.000 1.233 32 W CB 1.779 31.285 29.460 0.077 0.000 1.413 32 W HN 0.387 nan 8.180 nan 0.000 0.489 33 I N 2.119 122.807 120.570 0.197 0.000 2.730 33 I HA 0.186 4.356 4.170 0.000 0.000 0.298 33 I C 0.613 176.765 176.117 0.058 0.000 1.089 33 I CA -0.756 60.614 61.300 0.116 0.000 1.041 33 I CB 1.739 39.789 38.000 0.083 0.000 1.235 33 I HN 0.301 nan 8.210 nan 0.000 0.423 34 S N 3.245 118.977 115.700 0.054 0.000 2.634 34 S HA 0.420 4.890 4.470 0.000 0.000 0.261 34 S C 0.347 174.953 174.600 0.011 0.000 1.271 34 S CA -0.403 57.798 58.200 0.002 0.000 0.985 34 S CB 1.520 64.728 63.200 0.013 0.000 0.968 34 S HN 0.623 nan 8.310 nan 0.000 0.568 35 S N 0.483 116.176 115.700 -0.012 0.000 2.655 35 S HA 0.420 4.890 4.470 0.000 0.000 0.265 35 S C 0.410 175.011 174.600 0.003 0.000 1.240 35 S CA -0.244 57.952 58.200 -0.007 0.000 0.986 35 S CB -0.685 62.502 63.200 -0.020 0.000 0.985 35 S HN 0.873 nan 8.310 nan 0.000 0.562 36 N N -0.580 118.119 118.700 -0.001 0.000 6.182 36 N HA -0.179 4.561 4.740 0.000 0.000 0.378 36 N C -0.861 174.650 175.510 0.002 0.000 0.927 36 N CA 0.745 53.795 53.050 -0.001 0.000 1.120 36 N CB -1.243 37.242 38.487 -0.002 0.000 0.872 36 N HN 0.674 nan 8.380 nan 0.000 0.371 37 S N 0.950 116.649 115.700 -0.002 0.000 2.702 37 S HA -0.106 4.364 4.470 0.000 0.000 0.314 37 S C 1.471 176.071 174.600 -0.000 0.000 1.244 37 S CA 0.467 58.665 58.200 -0.004 0.000 1.058 37 S CB 0.890 64.083 63.200 -0.011 0.000 0.783 37 S HN 0.564 nan 8.310 nan 0.000 0.503 38 R N 3.487 123.990 120.500 0.004 0.000 2.152 38 R HA -0.113 4.227 4.340 0.000 0.000 0.232 38 R C 2.224 178.524 176.300 -0.000 0.000 1.117 38 R CA 2.016 58.122 56.100 0.010 0.000 0.981 38 R CB -0.877 29.432 30.300 0.015 0.000 0.870 38 R HN 0.738 nan 8.270 nan 0.000 0.451 39 S N -0.626 115.068 115.700 -0.009 0.000 2.423 39 S HA -0.127 4.343 4.470 0.000 0.000 0.231 39 S C 1.439 176.009 174.600 -0.050 0.000 1.014 39 S CA 0.956 59.142 58.200 -0.022 0.000 0.965 39 S CB -0.134 63.054 63.200 -0.019 0.000 0.785 39 S HN 0.558 nan 8.310 nan 0.000 0.495 40 Q N 0.552 120.322 119.800 -0.050 0.000 2.219 40 Q HA 0.501 4.841 4.340 0.000 0.000 0.209 40 Q C 0.368 176.325 176.000 -0.072 0.000 0.854 40 Q CA -0.020 55.734 55.803 -0.081 0.000 0.960 40 Q CB 0.758 29.457 28.738 -0.064 0.000 1.116 40 Q HN 0.660 nan 8.270 nan 0.000 0.500 41 A N 0.394 123.196 122.820 -0.030 0.000 2.351 41 A HA 0.367 4.687 4.320 0.000 0.000 0.257 41 A C -0.904 176.679 177.584 -0.002 0.000 1.087 41 A CA -0.249 51.810 52.037 0.036 0.000 0.798 41 A CB 0.215 19.245 19.000 0.051 0.000 1.033 41 A HN 0.159 nan 8.150 nan 0.000 0.488 42 Y N 0.409 120.675 120.300 -0.058 0.000 2.307 42 Y HA 0.492 5.042 4.550 0.000 0.000 0.324 42 Y C 0.667 176.552 175.900 -0.024 0.000 1.238 42 Y CA 0.462 58.526 58.100 -0.060 0.000 1.280 42 Y CB 1.151 39.562 38.460 -0.083 0.000 1.248 42 Y HN 0.692 nan 8.280 nan 0.000 0.508 43 K N 1.227 121.710 120.400 0.139 0.000 2.501 43 K HA 0.759 5.079 4.320 0.000 0.000 0.252 43 K C -2.347 174.349 176.600 0.160 0.000 0.934 43 K CA -0.624 55.748 56.287 0.142 0.000 0.797 43 K CB 1.657 34.224 32.500 0.111 0.000 1.270 43 K HN 0.472 nan 8.250 nan 0.000 0.431 44 V N 2.237 122.287 119.914 0.226 0.000 2.577 44 V HA 0.765 4.885 4.120 0.000 0.000 0.303 44 V C -0.911 175.420 176.094 0.395 0.000 1.042 44 V CA -0.744 61.703 62.300 0.245 0.000 0.872 44 V CB 1.421 33.343 31.823 0.165 0.000 0.998 44 V HN 0.938 nan 8.190 nan 0.000 0.423 45 A N 3.167 126.173 122.820 0.311 0.000 2.401 45 A HA 0.917 5.237 4.320 0.000 0.000 0.310 45 A C -0.901 176.850 177.584 0.278 0.000 1.075 45 A CA -0.546 51.677 52.037 0.310 0.000 0.746 45 A CB 1.923 21.042 19.000 0.198 0.000 1.277 45 A HN 1.202 nan 8.150 nan 0.000 0.425 46 C N 1.651 121.112 119.300 0.268 0.000 2.985 46 C HA 0.903 5.363 4.460 0.000 0.000 0.332 46 C C -0.489 174.571 174.990 0.116 0.000 1.164 46 C CA 0.396 59.544 59.018 0.216 0.000 1.347 46 C CB 0.802 28.724 27.740 0.304 0.000 1.764 46 C HN 1.854 nan 8.230 nan 0.000 0.489 47 S N 3.828 119.594 115.700 0.111 0.000 2.570 47 S HA 0.888 5.358 4.470 0.000 0.000 0.270 47 S C -1.436 173.167 174.600 0.005 0.000 1.149 47 S CA -0.559 57.675 58.200 0.055 0.000 0.837 47 S CB 1.334 64.564 63.200 0.049 0.000 1.124 47 S HN 1.227 nan 8.310 nan 0.000 0.465 48 V N 1.422 121.279 119.914 -0.095 0.000 2.914 48 V HA 0.917 5.037 4.120 0.000 0.000 0.314 48 V C -0.323 175.658 176.094 -0.188 0.000 1.084 48 V CA -0.972 61.140 62.300 -0.313 0.000 0.963 48 V CB 1.705 33.230 31.823 -0.496 0.000 1.025 48 V HN 1.257 nan 8.190 nan 0.000 0.432 49 R N 1.457 121.836 120.500 -0.202 0.000 2.664 49 R HA 0.562 4.902 4.340 0.000 0.000 0.266 49 R C -1.390 174.840 176.300 -0.117 0.000 1.046 49 R CA -0.968 55.061 56.100 -0.119 0.000 0.885 49 R CB 1.653 31.912 30.300 -0.069 0.000 1.254 49 R HN 0.499 nan 8.270 nan 0.000 0.465 50 Q N 1.629 121.378 119.800 -0.086 0.000 2.452 50 Q HA 0.116 4.456 4.340 0.000 0.000 0.230 50 Q C 0.541 176.509 176.000 -0.053 0.000 1.180 50 Q CA 0.433 56.191 55.803 -0.075 0.000 0.914 50 Q CB 0.888 29.587 28.738 -0.065 0.000 1.408 50 Q HN 0.788 nan 8.270 nan 0.000 0.520 51 S N 1.404 117.076 115.700 -0.048 0.000 2.383 51 S HA -0.122 4.348 4.470 0.000 0.000 0.229 51 S C 0.927 175.515 174.600 -0.020 0.000 1.030 51 S CA 0.918 59.101 58.200 -0.027 0.000 1.002 51 S CB -0.216 62.975 63.200 -0.015 0.000 0.829 51 S HN 0.654 nan 8.310 nan 0.000 0.467 52 S N -0.821 114.865 115.700 -0.024 0.000 2.843 52 S HA 0.789 5.259 4.470 0.000 0.000 0.301 52 S C 0.907 175.490 174.600 -0.029 0.000 1.206 52 S CA -0.267 57.922 58.200 -0.018 0.000 0.875 52 S CB 0.675 63.872 63.200 -0.005 0.000 1.248 52 S HN 0.599 nan 8.310 nan 0.000 0.555 53 A N 0.399 123.207 122.820 -0.021 0.000 1.933 53 A HA 0.005 4.325 4.320 0.000 0.000 0.218 53 A C 1.971 179.518 177.584 -0.062 0.000 1.175 53 A CA 1.616 53.635 52.037 -0.031 0.000 0.628 53 A CB -0.900 18.094 19.000 -0.011 0.000 0.814 53 A HN 0.769 nan 8.150 nan 0.000 0.444 54 Q N -0.861 118.907 119.800 -0.053 0.000 2.281 54 Q HA 0.144 4.484 4.340 0.000 0.000 0.215 54 Q C -0.639 175.290 176.000 -0.119 0.000 0.867 54 Q CA -0.156 55.578 55.803 -0.115 0.000 0.940 54 Q CB 0.354 29.085 28.738 -0.012 0.000 1.111 54 Q HN 0.500 nan 8.270 nan 0.000 0.513 55 N N 0.983 119.645 118.700 -0.064 0.000 2.319 55 N HA 0.390 5.130 4.740 0.000 0.000 0.305 55 N C -0.893 174.584 175.510 -0.055 0.000 1.103 55 N CA -0.422 52.601 53.050 -0.045 0.000 0.815 55 N CB 1.713 40.196 38.487 -0.008 0.000 1.288 55 N HN -0.044 nan 8.380 nan 0.000 0.493 56 R N 0.772 121.242 120.500 -0.049 0.000 2.562 56 R HA 0.411 4.751 4.340 0.000 0.000 0.298 56 R C -0.565 175.701 176.300 -0.057 0.000 0.961 56 R CA -0.677 55.371 56.100 -0.086 0.000 0.881 56 R CB 2.292 32.525 30.300 -0.112 0.000 1.159 56 R HN 0.428 nan 8.270 nan 0.000 0.450 57 K N 2.542 122.882 120.400 -0.100 0.000 2.376 57 K HA 0.322 4.642 4.320 0.000 0.000 0.257 57 K C -1.497 175.053 176.600 -0.083 0.000 0.939 57 K CA -0.527 55.747 56.287 -0.022 0.000 0.809 57 K CB 1.071 33.569 32.500 -0.003 0.000 1.121 57 K HN 0.384 nan 8.250 nan 0.000 0.425 58 Y N 1.042 121.350 120.300 0.015 0.000 2.334 58 Y HA 0.322 4.872 4.550 0.000 0.000 0.328 58 Y C 0.109 176.024 175.900 0.026 0.000 1.130 58 Y CA -0.322 57.790 58.100 0.020 0.000 1.163 58 Y CB 2.339 40.809 38.460 0.017 0.000 1.207 58 Y HN 0.405 nan 8.280 nan 0.000 0.471 59 T N 5.208 119.871 114.554 0.181 0.000 2.864 59 T HA 0.492 4.842 4.350 0.000 0.000 0.299 59 T C -0.761 174.021 174.700 0.135 0.000 1.011 59 T CA -0.539 61.637 62.100 0.127 0.000 0.975 59 T CB 0.151 69.070 68.868 0.085 0.000 0.962 59 T HN 0.224 nan 8.240 nan 0.000 0.448 60 I N 2.899 123.541 120.570 0.120 0.000 2.525 60 I HA 0.590 4.760 4.170 0.000 0.000 0.301 60 I C 0.174 176.355 176.117 0.107 0.000 0.992 60 I CA -1.053 60.314 61.300 0.112 0.000 1.162 60 I CB 1.619 39.663 38.000 0.075 0.000 1.332 60 I HN 0.465 nan 8.210 nan 0.000 0.458 61 K N 3.889 124.363 120.400 0.123 0.000 2.501 61 K HA 0.770 5.090 4.320 0.000 0.000 0.252 61 K C -1.562 175.118 176.600 0.133 0.000 0.934 61 K CA -0.664 55.701 56.287 0.130 0.000 0.797 61 K CB 3.247 35.832 32.500 0.142 0.000 1.270 61 K HN 0.304 nan 8.250 nan 0.000 0.431 62 V N 1.850 121.836 119.914 0.121 0.000 2.841 62 V HA 0.381 4.501 4.120 0.000 0.000 0.310 62 V C -1.038 175.091 176.094 0.059 0.000 1.090 62 V CA -0.878 61.482 62.300 0.100 0.000 0.930 62 V CB 2.286 34.161 31.823 0.086 0.000 1.014 62 V HN 0.752 nan 8.190 nan 0.000 0.425 63 E N 2.102 122.304 120.200 0.003 0.000 2.246 63 E HA 0.631 4.981 4.350 0.000 0.000 0.266 63 E C -1.645 174.818 176.600 -0.228 0.000 0.880 63 E CA -0.613 55.687 56.400 -0.166 0.000 0.762 63 E CB 2.784 32.372 29.700 -0.187 0.000 1.180 63 E HN 0.413 nan 8.360 nan 0.000 0.416 64 V N 4.879 124.610 119.914 -0.305 0.000 2.378 64 V HA 0.376 4.496 4.120 0.000 0.000 0.288 64 V C -2.121 173.671 176.094 -0.503 0.000 1.016 64 V CA -1.684 60.344 62.300 -0.453 0.000 0.840 64 V CB 1.258 32.987 31.823 -0.158 0.000 0.994 64 V HN 0.563 nan 8.190 nan 0.000 0.431 65 P HA 0.391 nan 4.420 nan 0.000 0.282 65 P C -1.240 175.691 177.300 -0.615 0.000 1.259 65 P CA -0.906 61.859 63.100 -0.558 0.000 0.826 65 P CB 1.795 33.206 31.700 -0.482 0.000 1.064 66 K N 2.206 122.116 120.400 -0.817 0.000 2.354 66 K HA 0.281 4.601 4.320 0.000 0.000 0.257 66 K C -0.894 175.356 176.600 -0.584 0.000 1.062 66 K CA -0.768 54.945 56.287 -0.957 0.000 0.971 66 K CB -0.559 30.727 32.500 -2.024 0.000 1.305 66 K HN 0.119 nan 8.250 nan 0.000 0.449 67 V N 3.508 123.205 119.914 -0.362 0.000 2.599 67 V HA 0.439 4.559 4.120 0.000 0.000 0.300 67 V C 0.327 176.308 176.094 -0.188 0.000 1.034 67 V CA 0.789 62.952 62.300 -0.228 0.000 1.115 67 V CB 0.322 32.061 31.823 -0.141 0.000 0.934 67 V HN 0.922 nan 8.190 nan 0.000 0.485 68 A N 4.254 126.987 122.820 -0.146 0.000 2.599 68 A HA 0.764 5.084 4.320 0.000 0.000 0.290 68 A C -0.530 177.013 177.584 -0.069 0.000 1.101 68 A CA -0.613 51.363 52.037 -0.102 0.000 0.674 68 A CB 1.774 20.707 19.000 -0.110 0.000 1.277 68 A HN 0.575 nan 8.150 nan 0.000 0.419 69 T N 1.498 116.025 114.554 -0.045 0.000 2.794 69 T HA 0.529 4.879 4.350 0.000 0.000 0.280 69 T C -0.314 174.372 174.700 -0.022 0.000 0.987 69 T CA -0.143 61.938 62.100 -0.031 0.000 0.993 69 T CB 1.144 69.999 68.868 -0.023 0.000 0.939 69 T HN 0.638 nan 8.240 nan 0.000 0.449 70 Q N 2.247 122.036 119.800 -0.018 0.000 2.271 70 Q HA 0.481 4.821 4.340 0.000 0.000 0.258 70 Q C -1.156 174.841 176.000 -0.005 0.000 0.936 70 Q CA -0.467 55.331 55.803 -0.009 0.000 0.909 70 Q CB 0.893 29.627 28.738 -0.007 0.000 1.253 70 Q HN 0.537 nan 8.270 nan 0.000 0.440 71 T N 3.247 117.800 114.554 -0.001 0.000 2.809 71 T HA 0.510 4.860 4.350 0.000 0.000 0.284 71 T C -1.208 173.494 174.700 0.002 0.000 0.992 71 T CA -0.458 61.642 62.100 -0.000 0.000 0.957 71 T CB 1.266 70.134 68.868 -0.000 0.000 0.942 71 T HN 0.397 nan 8.240 nan 0.000 0.439 72 V N 2.277 122.192 119.914 0.002 0.000 2.569 72 V HA 0.635 4.755 4.120 0.000 0.000 0.301 72 V C 0.897 176.993 176.094 0.003 0.000 1.044 72 V CA -0.370 61.932 62.300 0.004 0.000 0.874 72 V CB 1.464 33.290 31.823 0.005 0.000 1.002 72 V HN 1.159 nan 8.190 nan 0.000 0.424 73 G N 3.426 112.228 108.800 0.003 0.000 2.203 73 G HA2 0.023 3.983 3.960 0.000 0.000 0.263 73 G HA3 0.023 3.983 3.960 0.000 0.000 0.263 73 G C 1.264 176.165 174.900 0.002 0.000 1.012 73 G CA 1.125 46.227 45.100 0.003 0.000 0.749 73 G HN 2.400 nan 8.290 nan 0.000 0.512 74 G N -3.139 105.662 108.800 0.001 0.000 2.217 74 G HA2 -0.067 3.893 3.960 0.000 0.000 0.246 74 G HA3 -0.067 3.893 3.960 0.000 0.000 0.246 74 G C 0.414 175.314 174.900 -0.000 0.000 0.990 74 G CA 0.437 45.537 45.100 0.001 0.000 0.627 74 G HN 1.645 nan 8.290 nan 0.000 0.522 75 V N 2.932 122.846 119.914 0.000 0.000 2.368 75 V HA 0.493 4.613 4.120 0.000 0.000 0.266 75 V C 0.429 176.522 176.094 -0.001 0.000 1.045 75 V CA -0.102 62.198 62.300 -0.001 0.000 0.899 75 V CB 1.118 32.941 31.823 0.000 0.000 1.006 75 V HN 0.542 nan 8.190 nan 0.000 0.470 76 E N 6.409 126.607 120.200 -0.003 0.000 2.191 76 E HA 0.768 5.118 4.350 0.000 0.000 0.278 76 E C -1.329 175.267 176.600 -0.007 0.000 0.972 76 E CA -0.823 55.575 56.400 -0.005 0.000 0.804 76 E CB 2.228 31.925 29.700 -0.006 0.000 1.110 76 E HN 0.476 nan 8.360 nan 0.000 0.394 77 L N 2.435 123.653 121.223 -0.008 0.000 2.354 77 L HA 0.494 4.835 4.340 0.000 0.000 0.264 77 L C -2.496 174.364 176.870 -0.017 0.000 1.008 77 L CA -2.729 52.105 54.840 -0.010 0.000 0.819 77 L CB 2.502 44.556 42.059 -0.008 0.000 1.339 77 L HN 0.432 nan 8.230 nan 0.000 0.420 78 P HA 0.238 nan 4.420 nan 0.000 0.287 78 P C -1.011 176.269 177.300 -0.034 0.000 1.294 78 P CA -0.262 62.820 63.100 -0.028 0.000 0.776 78 P CB 1.202 32.888 31.700 -0.025 0.000 0.889 79 V N 0.381 120.266 119.914 -0.049 0.000 3.156 79 V HA 0.961 5.081 4.120 0.000 0.000 0.310 79 V C -0.965 175.070 176.094 -0.099 0.000 1.234 79 V CA -1.743 60.522 62.300 -0.057 0.000 1.065 79 V CB 1.659 33.458 31.823 -0.041 0.000 1.088 79 V HN 0.406 nan 8.190 nan 0.000 0.451 80 A N -0.081 122.670 122.820 -0.114 0.000 2.273 80 A HA 0.853 5.173 4.320 0.000 0.000 0.315 80 A C 1.077 178.549 177.584 -0.186 0.000 1.256 80 A CA -0.062 51.857 52.037 -0.197 0.000 0.851 80 A CB 1.042 19.925 19.000 -0.195 0.000 1.172 80 A HN 2.069 nan 8.150 nan 0.000 0.508 81 A N 3.272 125.922 122.820 -0.282 0.000 1.940 81 A HA 0.161 4.481 4.320 0.000 0.000 0.219 81 A C 0.834 178.378 177.584 -0.066 0.000 1.176 81 A CA 1.715 53.633 52.037 -0.199 0.000 0.631 81 A CB -0.401 18.432 19.000 -0.278 0.000 0.814 81 A HN 1.476 nan 8.150 nan 0.000 0.446 82 W N -3.869 117.411 121.300 -0.034 0.000 2.986 82 W HA 0.682 5.342 4.660 0.000 0.000 0.345 82 W C -1.193 175.275 176.519 -0.085 0.000 1.191 82 W CA -1.169 56.160 57.345 -0.026 0.000 1.170 82 W CB 0.331 29.787 29.460 -0.006 0.000 1.438 82 W HN -0.105 nan 8.180 nan 0.000 0.567 83 R N 0.907 121.587 120.500 0.299 0.000 2.795 83 R HA 0.552 4.892 4.340 0.000 0.000 0.275 83 R C -0.867 175.439 176.300 0.010 0.000 0.981 83 R CA -0.880 55.194 56.100 -0.043 0.000 0.917 83 R CB 2.581 32.624 30.300 -0.428 0.000 1.202 83 R HN 0.403 nan 8.270 nan 0.000 0.469 84 S N 1.502 117.134 115.700 -0.114 0.000 2.451 84 S HA 0.489 4.959 4.470 0.000 0.000 0.301 84 S C -1.406 173.048 174.600 -0.244 0.000 1.116 84 S CA -0.469 57.719 58.200 -0.021 0.000 1.093 84 S CB 0.395 63.653 63.200 0.097 0.000 1.017 84 S HN 0.385 nan 8.310 nan 0.000 0.482 85 Y N 3.779 124.121 120.300 0.069 0.000 2.335 85 Y HA 0.577 5.128 4.550 0.000 0.000 0.338 85 Y C -0.178 175.751 175.900 0.049 0.000 0.977 85 Y CA -0.939 57.194 58.100 0.055 0.000 1.114 85 Y CB 1.421 39.909 38.460 0.048 0.000 1.182 85 Y HN 0.546 nan 8.280 nan 0.000 0.463 86 L N 5.010 126.334 121.223 0.169 0.000 2.313 86 L HA 0.595 4.935 4.340 0.000 0.000 0.283 86 L C -1.268 175.676 176.870 0.123 0.000 1.013 86 L CA -0.470 54.443 54.840 0.121 0.000 0.816 86 L CB 0.919 43.029 42.059 0.085 0.000 1.236 86 L HN 0.584 nan 8.230 nan 0.000 0.419 87 N N 7.182 125.942 118.700 0.100 0.000 2.461 87 N HA 0.551 5.291 4.740 0.000 0.000 0.284 87 N C -1.268 174.283 175.510 0.068 0.000 1.049 87 N CA -0.352 52.750 53.050 0.087 0.000 0.889 87 N CB 2.001 40.535 38.487 0.079 0.000 1.365 87 N HN 0.736 nan 8.380 nan 0.000 0.499 88 M N -0.313 119.327 119.600 0.067 0.000 2.530 88 M HA 0.609 5.090 4.480 0.000 0.000 0.307 88 M C -1.067 175.273 176.300 0.067 0.000 1.161 88 M CA -0.655 54.679 55.300 0.056 0.000 0.903 88 M CB 2.882 35.508 32.600 0.042 0.000 1.711 88 M HN 0.045 nan 8.290 nan 0.000 0.451 89 E N 2.669 122.906 120.200 0.062 0.000 2.218 89 E HA 0.533 4.883 4.350 0.000 0.000 0.263 89 E C -1.904 174.743 176.600 0.077 0.000 0.879 89 E CA -0.855 55.591 56.400 0.077 0.000 0.762 89 E CB 3.245 32.982 29.700 0.061 0.000 1.166 89 E HN 0.643 nan 8.360 nan 0.000 0.415 90 L N 2.541 123.833 121.223 0.116 0.000 2.316 90 L HA 0.370 4.710 4.340 0.000 0.000 0.280 90 L C -0.804 176.161 176.870 0.158 0.000 1.006 90 L CA -0.083 54.821 54.840 0.106 0.000 0.836 90 L CB 1.665 43.757 42.059 0.055 0.000 1.221 90 L HN 0.307 nan 8.230 nan 0.000 0.418 91 T N 6.809 121.425 114.554 0.103 0.000 2.767 91 T HA 0.629 4.979 4.350 0.000 0.000 0.288 91 T C -0.121 174.635 174.700 0.093 0.000 0.963 91 T CA 0.053 62.209 62.100 0.093 0.000 1.019 91 T CB 0.443 69.346 68.868 0.060 0.000 0.923 91 T HN 0.442 nan 8.240 nan 0.000 0.468 92 I N 5.343 125.974 120.570 0.102 0.000 2.468 92 I HA 0.318 4.488 4.170 0.000 0.000 0.285 92 I C -2.495 173.650 176.117 0.047 0.000 1.039 92 I CA -2.678 58.676 61.300 0.089 0.000 1.074 92 I CB 2.382 40.461 38.000 0.131 0.000 1.228 92 I HN 0.314 nan 8.210 nan 0.000 0.436 93 P HA 0.081 nan 4.420 nan 0.000 0.268 93 P C 1.107 178.341 177.300 -0.110 0.000 1.208 93 P CA -0.157 62.944 63.100 0.002 0.000 0.777 93 P CB 0.586 32.383 31.700 0.162 0.000 0.875 94 I N -2.514 117.848 120.570 -0.348 0.000 3.334 94 I HA -0.082 4.088 4.170 0.000 0.000 0.282 94 I C 0.572 176.442 176.117 -0.412 0.000 1.313 94 I CA 1.229 62.299 61.300 -0.383 0.000 1.396 94 I CB -0.744 36.994 38.000 -0.437 0.000 1.054 94 I HN 0.096 nan 8.210 nan 0.000 0.495 95 F N 2.347 122.307 119.950 0.018 0.000 2.789 95 F HA 0.394 4.921 4.527 -0.000 0.000 0.300 95 F C 1.835 177.645 175.800 0.017 0.000 1.132 95 F CA -0.255 57.754 58.000 0.015 0.000 1.404 95 F CB -0.596 38.412 39.000 0.012 0.000 1.114 95 F HN 0.024 nan 8.300 nan 0.000 0.584 96 A N 1.268 124.167 122.820 0.131 0.000 2.491 96 A HA 0.386 4.706 4.320 0.000 0.000 0.261 96 A C 0.845 178.469 177.584 0.067 0.000 1.101 96 A CA -0.025 52.069 52.037 0.096 0.000 0.772 96 A CB -0.509 18.535 19.000 0.074 0.000 1.043 96 A HN 0.316 nan 8.150 nan 0.000 0.501 97 T N 0.944 115.536 114.554 0.064 0.000 2.771 97 T HA 0.170 4.520 4.350 0.000 0.000 0.290 97 T C 0.987 175.709 174.700 0.036 0.000 1.005 97 T CA -0.076 62.052 62.100 0.047 0.000 0.944 97 T CB 0.249 69.143 68.868 0.044 0.000 1.147 97 T HN 0.473 nan 8.240 nan 0.000 0.534 98 N N 0.193 118.910 118.700 0.029 0.000 2.309 98 N HA -0.018 4.722 4.740 0.000 0.000 0.182 98 N C 2.095 177.614 175.510 0.016 0.000 1.018 98 N CA 1.076 54.139 53.050 0.022 0.000 0.876 98 N CB -0.563 37.936 38.487 0.019 0.000 0.972 98 N HN 0.606 nan 8.380 nan 0.000 0.434 99 S N 0.466 116.177 115.700 0.017 0.000 2.406 99 S HA -0.052 4.418 4.470 0.000 0.000 0.228 99 S C 1.057 175.664 174.600 0.013 0.000 1.020 99 S CA 0.836 59.043 58.200 0.012 0.000 0.965 99 S CB -0.088 63.120 63.200 0.013 0.000 0.798 99 S HN 0.331 nan 8.310 nan 0.000 0.488 100 D N 1.187 121.600 120.400 0.021 0.000 2.149 100 D HA 0.002 4.642 4.640 0.000 0.000 0.201 100 D C 1.929 178.239 176.300 0.016 0.000 0.972 100 D CA 0.676 54.690 54.000 0.024 0.000 0.835 100 D CB -0.481 40.343 40.800 0.040 0.000 0.966 100 D HN 0.363 nan 8.370 nan 0.000 0.476 101 C N 1.002 120.311 119.300 0.015 0.000 2.435 101 C HA -0.039 4.421 4.460 0.000 0.000 0.279 101 C C 2.537 177.516 174.990 -0.018 0.000 1.321 101 C CA 0.273 59.292 59.018 0.002 0.000 1.752 101 C CB -0.705 27.040 27.740 0.010 0.000 1.959 101 C HN 0.395 nan 8.230 nan 0.000 0.500 102 E N 0.428 120.620 120.200 -0.012 0.000 2.150 102 E HA -0.190 4.160 4.350 0.000 0.000 0.193 102 E C 1.960 178.547 176.600 -0.021 0.000 0.985 102 E CA 0.784 57.172 56.400 -0.020 0.000 0.814 102 E CB -0.178 29.515 29.700 -0.013 0.000 0.752 102 E HN 0.493 nan 8.360 nan 0.000 0.466 103 L N 0.848 122.064 121.223 -0.013 0.000 2.056 103 L HA -0.115 4.225 4.340 0.000 0.000 0.207 103 L C 2.010 178.870 176.870 -0.017 0.000 1.078 103 L CA 1.306 56.140 54.840 -0.011 0.000 0.749 103 L CB -0.094 41.963 42.059 -0.003 0.000 0.901 103 L HN 0.107 nan 8.230 nan 0.000 0.433 104 I N -1.692 118.867 120.570 -0.018 0.000 2.208 104 I HA -0.304 3.866 4.170 0.000 0.000 0.245 104 I C 2.270 178.361 176.117 -0.043 0.000 1.097 104 I CA 1.142 62.427 61.300 -0.025 0.000 1.363 104 I CB -0.373 37.612 38.000 -0.026 0.000 1.051 104 I HN 0.056 nan 8.210 nan 0.000 0.413 105 V N 0.789 120.671 119.914 -0.054 0.000 2.427 105 V HA -0.254 3.866 4.120 0.000 0.000 0.248 105 V C 2.333 178.398 176.094 -0.049 0.000 1.051 105 V CA 1.749 64.009 62.300 -0.066 0.000 1.048 105 V CB -0.641 31.136 31.823 -0.077 0.000 0.666 105 V HN 0.403 nan 8.190 nan 0.000 0.456 106 K N 0.325 120.703 120.400 -0.037 0.000 2.155 106 K HA -0.010 4.310 4.320 0.000 0.000 0.203 106 K C 2.287 178.871 176.600 -0.026 0.000 1.052 106 K CA 1.229 57.499 56.287 -0.029 0.000 0.948 106 K CB -0.335 32.152 32.500 -0.022 0.000 0.728 106 K HN 0.460 nan 8.250 nan 0.000 0.448 107 A N 1.282 124.087 122.820 -0.024 0.000 1.933 107 A HA -0.139 4.181 4.320 0.000 0.000 0.218 107 A C 2.102 179.673 177.584 -0.022 0.000 1.175 107 A CA 1.372 53.397 52.037 -0.019 0.000 0.628 107 A CB -0.390 18.601 19.000 -0.016 0.000 0.814 107 A HN 0.171 nan 8.150 nan 0.000 0.444 108 M N -1.102 118.479 119.600 -0.031 0.000 2.200 108 M HA -0.180 4.300 4.480 0.000 0.000 0.265 108 M C 2.395 178.677 176.300 -0.030 0.000 1.066 108 M CA 1.465 56.745 55.300 -0.033 0.000 1.127 108 M CB -0.322 32.249 32.600 -0.048 0.000 1.379 108 M HN 0.494 nan 8.290 nan 0.000 0.420 109 Q N -0.378 119.402 119.800 -0.034 0.000 2.119 109 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 109 Q C 2.179 178.166 176.000 -0.022 0.000 0.972 109 Q CA 1.349 57.134 55.803 -0.030 0.000 0.847 109 Q CB -0.311 28.406 28.738 -0.034 0.000 0.903 109 Q HN 0.653 nan 8.270 nan 0.000 0.433 110 G N 1.164 109.952 108.800 -0.020 0.000 2.402 110 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 110 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 110 G C 1.412 176.304 174.900 -0.014 0.000 1.162 110 G CA 0.499 45.589 45.100 -0.016 0.000 0.777 110 G HN 0.275 nan 8.290 nan 0.000 0.539 111 L N 0.070 121.285 121.223 -0.014 0.000 2.081 111 L HA 0.050 4.390 4.340 0.000 0.000 0.212 111 L C 2.127 178.992 176.870 -0.009 0.000 1.080 111 L CA 1.602 56.435 54.840 -0.011 0.000 0.754 111 L CB -0.106 41.947 42.059 -0.010 0.000 0.893 111 L HN 0.196 nan 8.230 nan 0.000 0.433 112 L N -0.931 120.287 121.223 -0.009 0.000 2.640 112 L HA 0.148 4.488 4.340 0.000 0.000 0.230 112 L C 0.934 177.801 176.870 -0.005 0.000 1.123 112 L CA -0.261 54.577 54.840 -0.005 0.000 0.900 112 L CB -0.289 41.767 42.059 -0.004 0.000 1.146 112 L HN 0.101 nan 8.230 nan 0.000 0.484 113 K N 1.221 121.617 120.400 -0.008 0.000 2.414 113 K HA -0.020 4.300 4.320 0.000 0.000 0.272 113 K C -0.208 176.390 176.600 -0.004 0.000 0.993 113 K CA -0.350 55.933 56.287 -0.007 0.000 0.964 113 K CB 0.561 33.055 32.500 -0.009 0.000 0.925 113 K HN -0.059 nan 8.250 nan 0.000 0.487 114 D N 1.869 122.268 120.400 -0.002 0.000 2.488 114 D HA 0.041 4.681 4.640 0.000 0.000 0.238 114 D C 1.033 177.333 176.300 -0.000 0.000 1.138 114 D CA 1.754 55.755 54.000 0.001 0.000 0.873 114 D CB 0.940 41.741 40.800 0.002 0.000 1.183 114 D HN 0.849 nan 8.370 nan 0.000 0.458 115 G N 2.724 111.525 108.800 0.002 0.000 2.268 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 115 G C 0.601 175.497 174.900 -0.007 0.000 1.010 115 G CA -0.255 44.845 45.100 -0.000 0.000 0.618 115 G HN 0.510 nan 8.290 nan 0.000 0.516 116 N N 1.612 120.307 118.700 -0.009 0.000 2.444 116 N HA 0.415 5.155 4.740 0.000 0.000 0.255 116 N C -1.015 174.483 175.510 -0.020 0.000 1.255 116 N CA -1.265 51.776 53.050 -0.016 0.000 0.933 116 N CB 0.788 39.267 38.487 -0.014 0.000 1.143 116 N HN 0.022 nan 8.380 nan 0.000 0.453 117 P HA -0.143 nan 4.420 nan 0.000 0.216 117 P C 1.162 178.446 177.300 -0.027 0.000 1.157 117 P CA 1.154 64.226 63.100 -0.046 0.000 0.880 117 P CB 0.222 31.885 31.700 -0.062 0.000 0.791 118 I N -0.082 120.479 120.570 -0.016 0.000 2.163 118 I HA -0.145 4.025 4.170 0.000 0.000 0.240 118 I C -0.632 175.489 176.117 0.007 0.000 1.081 118 I CA 2.052 63.350 61.300 -0.003 0.000 1.353 118 I CB -2.152 35.847 38.000 -0.002 0.000 1.054 118 I HN 0.094 nan 8.210 nan 0.000 0.407 119 P HA -0.076 nan 4.420 nan 0.000 0.220 119 P C 1.498 178.810 177.300 0.020 0.000 1.148 119 P CA 1.402 64.510 63.100 0.014 0.000 0.803 119 P CB 0.012 31.718 31.700 0.010 0.000 0.782 120 S N 0.003 115.713 115.700 0.017 0.000 2.436 120 S HA 0.064 4.534 4.470 0.000 0.000 0.228 120 S C 2.182 176.810 174.600 0.048 0.000 1.014 120 S CA 0.950 59.167 58.200 0.029 0.000 0.950 120 S CB -0.628 62.585 63.200 0.022 0.000 0.784 120 S HN 0.189 nan 8.310 nan 0.000 0.504 121 A N 1.806 124.653 122.820 0.044 0.000 1.872 121 A HA 0.052 4.372 4.320 0.000 0.000 0.214 121 A C 2.018 179.635 177.584 0.054 0.000 1.187 121 A CA 0.914 52.992 52.037 0.068 0.000 0.614 121 A CB -0.659 18.373 19.000 0.053 0.000 0.826 121 A HN 0.439 nan 8.150 nan 0.000 0.442 122 I N 0.044 120.637 120.570 0.039 0.000 2.127 122 I HA -0.296 3.874 4.170 0.000 0.000 0.241 122 I C 2.892 179.030 176.117 0.035 0.000 1.075 122 I CA 1.262 62.582 61.300 0.034 0.000 1.334 122 I CB -0.417 37.602 38.000 0.031 0.000 1.040 122 I HN 0.333 nan 8.210 nan 0.000 0.405 123 A N 0.414 123.256 122.820 0.036 0.000 2.131 123 A HA 0.002 4.322 4.320 0.000 0.000 0.220 123 A C 2.057 179.662 177.584 0.036 0.000 1.158 123 A CA 1.723 53.782 52.037 0.037 0.000 0.665 123 A CB -0.548 18.472 19.000 0.034 0.000 0.795 123 A HN 0.486 nan 8.150 nan 0.000 0.460 124 A N -1.425 121.419 122.820 0.039 0.000 2.535 124 A HA 0.386 4.706 4.320 0.000 0.000 0.273 124 A C 0.619 178.218 177.584 0.025 0.000 1.267 124 A CA 0.087 52.145 52.037 0.035 0.000 0.940 124 A CB -0.213 18.817 19.000 0.049 0.000 1.101 124 A HN 0.354 nan 8.150 nan 0.000 0.521 125 N N 0.119 118.831 118.700 0.021 0.000 2.735 125 N HA -0.132 4.608 4.740 0.000 0.000 0.248 125 N C -0.388 175.129 175.510 0.012 0.000 1.083 125 N CA 1.297 54.351 53.050 0.007 0.000 0.703 125 N CB -1.201 37.282 38.487 -0.007 0.000 1.005 125 N HN 0.510 nan 8.380 nan 0.000 0.550 126 S N -1.873 113.849 115.700 0.036 0.000 2.740 126 S HA 0.885 5.355 4.470 0.000 0.000 0.300 126 S C 0.824 175.471 174.600 0.078 0.000 1.147 126 S CA -0.212 58.023 58.200 0.058 0.000 0.871 126 S CB 2.408 65.666 63.200 0.097 0.000 1.173 126 S HN 0.361 nan 8.310 nan 0.000 0.510 127 G N -0.097 108.770 108.800 0.111 0.000 2.990 127 G HA2 0.649 4.609 3.960 0.000 0.000 0.208 127 G HA3 0.649 4.609 3.960 0.000 0.000 0.208 127 G C -0.908 174.088 174.900 0.159 0.000 1.334 127 G CA -0.614 44.548 45.100 0.103 0.000 1.024 127 G HN 0.495 nan 8.290 nan 0.000 0.574 128 I N 0.499 121.129 120.570 0.100 0.000 2.499 128 I HA 0.486 4.656 4.170 0.000 0.000 0.296 128 I C -0.279 175.905 176.117 0.112 0.000 0.992 128 I CA -0.640 60.673 61.300 0.021 0.000 1.297 128 I CB 0.601 38.585 38.000 -0.027 0.000 1.410 128 I HN 0.674 nan 8.210 nan 0.000 0.507 129 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 58.099 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