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 2bs1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL 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 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 S N -0.313 115.437 115.700 0.084 0.000 3.102 2 S HA 0.134 4.604 4.470 0.000 0.000 0.253 2 S C -0.495 174.188 174.600 0.138 0.000 0.415 2 S CA 0.611 58.882 58.200 0.117 0.000 0.549 2 S CB -1.064 62.208 63.200 0.120 0.000 0.701 2 S HN 1.901 nan 8.310 nan 0.000 0.710 3 N N 3.328 122.115 118.700 0.146 0.000 2.467 3 N HA 0.105 4.845 4.740 0.000 0.000 0.184 3 N C 0.221 175.909 175.510 0.297 0.000 1.106 3 N CA 0.058 53.205 53.050 0.162 0.000 0.892 3 N CB -0.128 38.421 38.487 0.104 0.000 0.969 3 N HN 0.439 nan 8.380 nan 0.000 0.454 4 F N 3.319 123.325 119.950 0.093 0.000 2.679 4 F HA 0.256 4.783 4.527 0.000 0.000 0.351 4 F C 0.317 176.188 175.800 0.117 0.000 1.279 4 F CA -0.992 57.041 58.000 0.055 0.000 1.227 4 F CB -1.243 37.672 39.000 -0.141 0.000 1.623 4 F HN 0.014 nan 8.300 nan 0.000 0.666 5 T N 1.055 115.935 114.554 0.544 0.000 2.916 5 T HA 0.537 4.887 4.350 0.000 0.000 0.292 5 T C -0.414 174.642 174.700 0.594 0.000 1.064 5 T CA -1.065 61.260 62.100 0.375 0.000 1.011 5 T CB 1.973 70.996 68.868 0.257 0.000 1.152 5 T HN 0.474 nan 8.240 nan 0.000 0.510 6 Q N 0.810 120.833 119.800 0.371 0.000 2.368 6 Q HA 0.631 4.971 4.340 0.000 0.000 0.237 6 Q C -0.892 175.332 176.000 0.373 0.000 0.987 6 Q CA -0.841 55.180 55.803 0.363 0.000 0.896 6 Q CB 0.481 29.300 28.738 0.134 0.000 1.241 6 Q HN 0.776 nan 8.270 nan 0.000 0.485 7 F N -2.238 117.739 119.950 0.045 0.000 2.686 7 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 7 F C -1.508 174.253 175.800 -0.065 0.000 1.128 7 F CA -1.660 56.322 58.000 -0.031 0.000 0.946 7 F CB 0.958 39.906 39.000 -0.087 0.000 1.336 7 F HN 0.412 nan 8.300 nan 0.000 0.457 8 V N 4.251 124.197 119.914 0.053 0.000 2.389 8 V HA 0.254 4.374 4.120 0.000 0.000 0.264 8 V C 0.317 176.393 176.094 -0.030 0.000 1.049 8 V CA -0.166 62.088 62.300 -0.077 0.000 0.932 8 V CB 0.661 32.467 31.823 -0.029 0.000 1.011 8 V HN 0.967 nan 8.190 nan 0.000 0.475 9 L N 7.294 128.382 121.223 -0.225 0.000 2.095 9 L HA 0.265 4.605 4.340 0.000 0.000 0.204 9 L C 0.671 177.497 176.870 -0.075 0.000 1.080 9 L CA 1.783 56.551 54.840 -0.120 0.000 0.759 9 L CB 0.325 42.225 42.059 -0.264 0.000 0.914 9 L HN 0.539 nan 8.230 nan 0.000 0.439 10 V N 1.006 120.831 119.914 -0.148 0.000 2.376 10 V HA 0.314 4.434 4.120 0.000 0.000 0.287 10 V C -1.117 174.927 176.094 -0.084 0.000 1.015 10 V CA -0.932 61.307 62.300 -0.101 0.000 0.834 10 V CB 1.216 32.955 31.823 -0.139 0.000 1.001 10 V HN 0.136 nan 8.190 nan 0.000 0.428 11 D N 3.820 124.194 120.400 -0.043 0.000 2.232 11 D HA 0.349 4.989 4.640 0.000 0.000 0.242 11 D C 0.145 176.429 176.300 -0.027 0.000 1.093 11 D CA -0.122 53.858 54.000 -0.034 0.000 0.845 11 D CB 0.974 41.763 40.800 -0.018 0.000 1.124 11 D HN 0.453 nan 8.370 nan 0.000 0.467 12 N N 2.856 121.538 118.700 -0.030 0.000 2.571 12 N HA 0.268 5.008 4.740 0.000 0.000 0.298 12 N C -0.280 175.219 175.510 -0.019 0.000 1.671 12 N CA -0.249 52.788 53.050 -0.021 0.000 0.900 12 N CB 1.246 39.719 38.487 -0.024 0.000 1.365 12 N HN 0.674 nan 8.380 nan 0.000 0.493 13 G N 0.630 109.420 108.800 -0.017 0.000 2.487 13 G HA2 -0.104 3.856 3.960 0.000 0.000 0.243 13 G HA3 -0.104 3.856 3.960 0.000 0.000 0.243 13 G C 1.124 176.014 174.900 -0.016 0.000 0.918 13 G CA 0.642 45.734 45.100 -0.014 0.000 1.260 13 G HN 0.683 nan 8.290 nan 0.000 0.408 14 G N 1.151 109.941 108.800 -0.018 0.000 4.328 14 G HA2 -0.095 3.865 3.960 0.000 0.000 0.222 14 G HA3 -0.095 3.865 3.960 0.000 0.000 0.222 14 G C 1.161 176.047 174.900 -0.024 0.000 1.366 14 G CA 1.850 46.939 45.100 -0.019 0.000 1.115 14 G HN 2.668 nan 8.290 nan 0.000 0.667 15 T N -2.186 112.355 114.554 -0.022 0.000 2.824 15 T HA 0.658 5.008 4.350 0.000 0.000 0.280 15 T C 1.234 175.918 174.700 -0.028 0.000 0.995 15 T CA 0.779 62.864 62.100 -0.024 0.000 1.009 15 T CB 1.675 70.532 68.868 -0.019 0.000 0.955 15 T HN 2.387 nan 8.240 nan 0.000 0.452 16 G N 2.021 110.800 108.800 -0.035 0.000 2.176 16 G HA2 -0.178 3.782 3.960 0.000 0.000 0.232 16 G HA3 -0.178 3.782 3.960 0.000 0.000 0.232 16 G C -0.336 174.529 174.900 -0.058 0.000 0.986 16 G CA -0.267 44.810 45.100 -0.038 0.000 0.643 16 G HN 0.826 nan 8.290 nan 0.000 0.522 17 D N 0.032 120.392 120.400 -0.067 0.000 2.372 17 D HA 0.438 5.078 4.640 0.000 0.000 0.243 17 D C 0.503 176.715 176.300 -0.147 0.000 1.121 17 D CA 0.061 54.005 54.000 -0.093 0.000 0.898 17 D CB 1.730 42.484 40.800 -0.076 0.000 1.202 17 D HN 0.125 nan 8.370 nan 0.000 0.428 18 V N 2.133 121.915 119.914 -0.220 0.000 2.304 18 V HA 0.248 4.368 4.120 0.000 0.000 0.269 18 V C 0.561 176.451 176.094 -0.340 0.000 1.036 18 V CA -0.493 61.587 62.300 -0.367 0.000 0.840 18 V CB 1.029 32.446 31.823 -0.676 0.000 1.036 18 V HN 0.594 nan 8.190 nan 0.000 0.466 19 T N 4.330 118.720 114.554 -0.272 0.000 2.867 19 T HA 0.692 5.042 4.350 0.000 0.000 0.282 19 T C -0.832 173.694 174.700 -0.291 0.000 1.000 19 T CA -0.431 61.510 62.100 -0.265 0.000 1.042 19 T CB 1.738 70.510 68.868 -0.159 0.000 0.973 19 T HN 0.380 nan 8.240 nan 0.000 0.465 20 V N 3.001 122.671 119.914 -0.407 0.000 2.769 20 V HA 0.912 5.032 4.120 0.000 0.000 0.312 20 V C -0.368 175.650 176.094 -0.127 0.000 1.061 20 V CA -0.365 61.754 62.300 -0.302 0.000 0.931 20 V CB 1.691 33.254 31.823 -0.434 0.000 1.010 20 V HN 1.344 nan 8.190 nan 0.000 0.433 21 A N 6.219 129.082 122.820 0.072 0.000 2.469 21 A HA 0.958 5.278 4.320 0.000 0.000 0.299 21 A C -3.018 174.600 177.584 0.057 0.000 1.098 21 A CA -2.003 50.125 52.037 0.151 0.000 0.737 21 A CB 2.037 21.045 19.000 0.013 0.000 1.312 21 A HN 0.634 nan 8.150 nan 0.000 0.414 22 P HA 0.018 nan 4.420 nan 0.000 0.261 22 P C 0.567 177.602 177.300 -0.440 0.000 1.183 22 P CA 1.052 63.675 63.100 -0.794 0.000 0.761 22 P CB 0.755 31.688 31.700 -1.278 0.000 0.785 23 S N 1.133 116.642 115.700 -0.317 0.000 2.691 23 S HA 0.225 4.695 4.470 0.000 0.000 0.258 23 S C 0.428 174.983 174.600 -0.075 0.000 1.078 23 S CA -0.102 58.015 58.200 -0.139 0.000 1.000 23 S CB 0.170 63.349 63.200 -0.035 0.000 0.942 23 S HN 0.415 nan 8.310 nan 0.000 0.521 24 N N -0.553 118.129 118.700 -0.030 0.000 2.859 24 N HA 0.464 5.204 4.740 0.000 0.000 0.250 24 N C -2.131 173.520 175.510 0.236 0.000 1.341 24 N CA -0.512 52.589 53.050 0.085 0.000 0.881 24 N CB 1.594 40.134 38.487 0.088 0.000 1.516 24 N HN 0.067 nan 8.380 nan 0.000 0.503 25 F N 0.714 120.715 119.950 0.086 0.000 2.875 25 F HA 0.505 5.032 4.527 0.000 0.000 0.334 25 F C -0.219 175.604 175.800 0.038 0.000 1.228 25 F CA -0.452 57.603 58.000 0.091 0.000 1.094 25 F CB -0.293 38.810 39.000 0.172 0.000 1.239 25 F HN 0.534 nan 8.300 nan 0.000 0.509 26 A N 1.124 124.075 122.820 0.218 0.000 2.477 26 A HA 0.342 4.662 4.320 0.000 0.000 0.246 26 A C 0.962 178.591 177.584 0.076 0.000 1.078 26 A CA 0.541 52.631 52.037 0.089 0.000 0.770 26 A CB -0.087 18.954 19.000 0.070 0.000 1.011 26 A HN 0.476 nan 8.150 nan 0.000 0.494 27 N N 0.586 119.290 118.700 0.007 0.000 2.741 27 N HA -0.215 4.525 4.740 0.000 0.000 0.250 27 N C 0.873 176.392 175.510 0.015 0.000 1.115 27 N CA 2.023 55.076 53.050 0.004 0.000 0.724 27 N CB -1.491 37.014 38.487 0.029 0.000 1.090 27 N HN 2.117 nan 8.380 nan 0.000 0.558 28 G N -1.772 107.011 108.800 -0.028 0.000 2.168 28 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 28 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 28 G C -0.029 175.030 174.900 0.264 0.000 0.997 28 G CA 0.497 45.612 45.100 0.026 0.000 0.708 28 G HN 0.508 nan 8.290 nan 0.000 0.520 29 V N 0.828 120.919 119.914 0.295 0.000 2.334 29 V HA 0.739 4.859 4.120 0.000 0.000 0.281 29 V C 0.711 176.927 176.094 0.205 0.000 1.016 29 V CA -0.511 61.925 62.300 0.227 0.000 0.832 29 V CB 1.304 33.218 31.823 0.152 0.000 0.999 29 V HN 1.015 nan 8.190 nan 0.000 0.439 30 A N 4.408 127.177 122.820 -0.086 0.000 2.409 30 A HA 0.543 4.863 4.320 0.000 0.000 0.267 30 A C 0.092 177.576 177.584 -0.167 0.000 1.127 30 A CA -0.115 51.560 52.037 -0.603 0.000 0.795 30 A CB 0.279 18.429 19.000 -1.416 0.000 1.061 30 A HN 0.857 nan 8.150 nan 0.000 0.502 31 E N 2.791 122.959 120.200 -0.054 0.000 2.212 31 E HA 0.469 4.819 4.350 0.000 0.000 0.268 31 E C -1.556 175.111 176.600 0.111 0.000 0.902 31 E CA -0.572 55.916 56.400 0.148 0.000 0.779 31 E CB 1.156 30.939 29.700 0.137 0.000 1.172 31 E HN 0.757 nan 8.360 nan 0.000 0.409 32 W N 5.755 127.161 121.300 0.176 0.000 2.839 32 W HA 0.401 5.061 4.660 -0.000 0.000 0.334 32 W C -0.434 176.113 176.519 0.048 0.000 1.064 32 W CA -0.787 56.630 57.345 0.119 0.000 1.236 32 W CB 1.859 31.409 29.460 0.151 0.000 1.405 32 W HN 0.413 nan 8.180 nan 0.000 0.478 33 I N 0.827 121.520 120.570 0.206 0.000 2.865 33 I HA 0.540 4.710 4.170 0.000 0.000 0.302 33 I C 0.031 176.187 176.117 0.065 0.000 1.140 33 I CA -0.761 60.616 61.300 0.128 0.000 1.021 33 I CB 1.307 39.364 38.000 0.096 0.000 1.233 33 I HN 0.305 nan 8.210 nan 0.000 0.427 34 S N 3.227 118.962 115.700 0.057 0.000 2.624 34 S HA 0.236 4.706 4.470 0.000 0.000 0.263 34 S C 0.443 175.051 174.600 0.014 0.000 1.287 34 S CA -0.340 57.862 58.200 0.004 0.000 0.990 34 S CB 0.868 64.078 63.200 0.016 0.000 0.950 34 S HN 0.818 nan 8.310 nan 0.000 0.561 35 S N 1.650 117.343 115.700 -0.011 0.000 3.530 35 S HA 0.341 4.811 4.470 0.000 0.000 0.279 35 S C -0.666 173.936 174.600 0.004 0.000 1.280 35 S CA -0.567 57.629 58.200 -0.007 0.000 0.946 35 S CB -1.945 61.243 63.200 -0.020 0.000 1.501 35 S HN 0.711 nan 8.310 nan 0.000 0.498 36 N N 0.520 119.228 118.700 0.014 0.000 3.316 36 N HA 0.405 5.145 4.740 0.000 0.000 0.300 36 N C -1.287 174.228 175.510 0.008 0.000 1.567 36 N CA -0.909 52.148 53.050 0.012 0.000 0.821 36 N CB 0.847 39.349 38.487 0.025 0.000 1.748 36 N HN 0.406 nan 8.380 nan 0.000 0.603 37 S N -0.377 115.324 115.700 0.001 0.000 2.564 37 S HA 0.208 4.678 4.470 0.000 0.000 0.278 37 S C 1.054 175.656 174.600 0.003 0.000 1.333 37 S CA -0.321 57.879 58.200 -0.000 0.000 1.048 37 S CB 1.293 64.489 63.200 -0.006 0.000 0.900 37 S HN 0.577 nan 8.310 nan 0.000 0.505 38 R N 1.996 122.501 120.500 0.008 0.000 2.211 38 R HA -0.127 4.213 4.340 0.000 0.000 0.240 38 R C 2.357 178.662 176.300 0.007 0.000 1.144 38 R CA 1.893 58.001 56.100 0.014 0.000 0.992 38 R CB -0.883 29.428 30.300 0.018 0.000 0.869 38 R HN 0.911 nan 8.270 nan 0.000 0.462 39 S N -1.301 114.398 115.700 -0.002 0.000 2.489 39 S HA -0.053 4.417 4.470 0.000 0.000 0.228 39 S C 1.360 175.937 174.600 -0.039 0.000 0.995 39 S CA 0.519 58.711 58.200 -0.013 0.000 0.934 39 S CB 0.136 63.329 63.200 -0.012 0.000 0.771 39 S HN 0.449 nan 8.310 nan 0.000 0.522 40 Q N 0.359 120.134 119.800 -0.041 0.000 2.189 40 Q HA 0.487 4.827 4.340 0.000 0.000 0.223 40 Q C 0.241 176.203 176.000 -0.063 0.000 0.828 40 Q CA -0.066 55.694 55.803 -0.073 0.000 0.967 40 Q CB 1.032 29.734 28.738 -0.059 0.000 1.139 40 Q HN 0.635 nan 8.270 nan 0.000 0.497 41 A N 0.486 123.294 122.820 -0.020 0.000 2.371 41 A HA 0.311 4.631 4.320 0.000 0.000 0.257 41 A C -0.896 176.704 177.584 0.026 0.000 1.089 41 A CA -0.167 51.894 52.037 0.040 0.000 0.794 41 A CB 0.133 19.166 19.000 0.054 0.000 1.029 41 A HN 0.173 nan 8.150 nan 0.000 0.488 42 Y N 0.669 120.942 120.300 -0.046 0.000 2.309 42 Y HA 0.437 4.987 4.550 0.000 0.000 0.327 42 Y C 0.686 176.581 175.900 -0.008 0.000 1.172 42 Y CA 0.805 58.877 58.100 -0.047 0.000 1.280 42 Y CB 1.065 39.487 38.460 -0.064 0.000 1.234 42 Y HN 0.714 nan 8.280 nan 0.000 0.512 43 K N 1.412 121.903 120.400 0.151 0.000 2.464 43 K HA 0.808 5.128 4.320 0.000 0.000 0.253 43 K C -2.225 174.483 176.600 0.181 0.000 0.933 43 K CA -0.656 55.726 56.287 0.159 0.000 0.801 43 K CB 1.622 34.199 32.500 0.129 0.000 1.271 43 K HN 0.448 nan 8.250 nan 0.000 0.430 44 V N 2.532 122.598 119.914 0.253 0.000 2.686 44 V HA 0.512 4.633 4.120 0.000 0.000 0.306 44 V C -0.908 175.437 176.094 0.419 0.000 1.065 44 V CA -0.669 61.795 62.300 0.273 0.000 0.894 44 V CB 1.894 33.841 31.823 0.207 0.000 1.004 44 V HN 1.011 nan 8.190 nan 0.000 0.424 45 T N 0.537 115.284 114.554 0.322 0.000 2.900 45 T HA 0.753 5.103 4.350 0.000 0.000 0.295 45 T C -0.871 173.996 174.700 0.279 0.000 1.044 45 T CA -0.727 61.572 62.100 0.332 0.000 0.995 45 T CB 1.710 70.711 68.868 0.222 0.000 1.072 45 T HN 0.890 nan 8.240 nan 0.000 0.473 46 C N 2.621 122.094 119.300 0.289 0.000 2.888 46 C HA 0.949 5.409 4.460 0.000 0.000 0.308 46 C C -0.945 174.138 174.990 0.156 0.000 1.213 46 C CA 0.174 59.325 59.018 0.222 0.000 1.461 46 C CB 0.807 28.707 27.740 0.267 0.000 1.934 46 C HN 1.535 nan 8.230 nan 0.000 0.474 47 S N 3.206 118.995 115.700 0.149 0.000 2.552 47 S HA 0.808 5.278 4.470 0.000 0.000 0.272 47 S C -1.518 173.094 174.600 0.020 0.000 1.150 47 S CA -0.601 57.657 58.200 0.097 0.000 0.849 47 S CB 1.010 64.263 63.200 0.087 0.000 1.113 47 S HN 1.412 nan 8.310 nan 0.000 0.458 48 V N 0.906 120.770 119.914 -0.083 0.000 2.735 48 V HA 0.852 4.972 4.120 0.000 0.000 0.310 48 V C -0.138 175.836 176.094 -0.199 0.000 1.061 48 V CA -0.807 61.305 62.300 -0.314 0.000 0.913 48 V CB 1.592 33.105 31.823 -0.517 0.000 1.005 48 V HN 1.174 nan 8.190 nan 0.000 0.428 49 R N 2.315 122.690 120.500 -0.208 0.000 2.771 49 R HA 0.542 4.882 4.340 0.000 0.000 0.274 49 R C -0.792 175.431 176.300 -0.128 0.000 0.987 49 R CA -0.774 55.251 56.100 -0.126 0.000 0.908 49 R CB 2.124 32.380 30.300 -0.074 0.000 1.213 49 R HN 0.712 nan 8.270 nan 0.000 0.468 50 Q N 1.894 121.638 119.800 -0.094 0.000 3.247 50 Q HA 0.085 4.425 4.340 0.000 0.000 0.326 50 Q C 0.568 176.533 176.000 -0.059 0.000 1.402 50 Q CA 0.354 56.108 55.803 -0.082 0.000 0.994 50 Q CB 0.221 28.916 28.738 -0.072 0.000 1.647 50 Q HN 0.780 nan 8.270 nan 0.000 0.523 51 S N -0.513 115.154 115.700 -0.054 0.000 2.399 51 S HA -0.238 4.232 4.470 0.000 0.000 0.235 51 S C 1.090 175.677 174.600 -0.022 0.000 1.063 51 S CA 1.439 59.620 58.200 -0.032 0.000 1.070 51 S CB -0.318 62.869 63.200 -0.022 0.000 0.904 51 S HN 0.498 nan 8.310 nan 0.000 0.456 52 S N -1.074 114.612 115.700 -0.024 0.000 2.841 52 S HA 0.786 5.256 4.470 0.000 0.000 0.318 52 S C 0.936 175.521 174.600 -0.024 0.000 1.127 52 S CA -0.166 58.026 58.200 -0.014 0.000 0.883 52 S CB 1.053 64.253 63.200 -0.001 0.000 1.271 52 S HN 0.616 nan 8.310 nan 0.000 0.567 53 A N -0.047 122.765 122.820 -0.014 0.000 2.016 53 A HA 0.224 4.544 4.320 0.000 0.000 0.217 53 A C 1.441 179.001 177.584 -0.040 0.000 1.162 53 A CA 0.805 52.830 52.037 -0.020 0.000 0.662 53 A CB -0.403 18.597 19.000 0.000 0.000 0.812 53 A HN 0.762 nan 8.150 nan 0.000 0.450 54 Q N -0.648 119.135 119.800 -0.028 0.000 2.115 54 Q HA 0.284 4.624 4.340 0.000 0.000 0.249 54 Q C -1.123 174.837 176.000 -0.066 0.000 0.830 54 Q CA -0.139 55.624 55.803 -0.067 0.000 1.104 54 Q CB 0.486 29.263 28.738 0.064 0.000 1.207 54 Q HN 0.642 nan 8.270 nan 0.000 0.464 55 N N 0.208 118.876 118.700 -0.055 0.000 2.329 55 N HA 0.483 5.223 4.740 0.000 0.000 0.282 55 N C -1.360 174.117 175.510 -0.054 0.000 1.198 55 N CA -0.687 52.342 53.050 -0.036 0.000 0.790 55 N CB 1.986 40.472 38.487 -0.002 0.000 1.579 55 N HN -0.106 nan 8.380 nan 0.000 0.475 56 R N 1.206 121.678 120.500 -0.047 0.000 2.686 56 R HA 0.426 4.766 4.340 0.000 0.000 0.286 56 R C -1.104 175.157 176.300 -0.065 0.000 0.969 56 R CA -0.769 55.278 56.100 -0.088 0.000 0.898 56 R CB 2.348 32.581 30.300 -0.112 0.000 1.183 56 R HN 0.374 nan 8.270 nan 0.000 0.456 57 K N 2.740 123.068 120.400 -0.119 0.000 2.471 57 K HA 0.302 4.622 4.320 0.000 0.000 0.252 57 K C -1.560 174.972 176.600 -0.113 0.000 0.938 57 K CA -0.566 55.693 56.287 -0.047 0.000 0.796 57 K CB 1.121 33.613 32.500 -0.014 0.000 1.161 57 K HN 0.453 nan 8.250 nan 0.000 0.425 58 Y N 1.307 121.612 120.300 0.010 0.000 2.323 58 Y HA 0.278 4.828 4.550 0.000 0.000 0.331 58 Y C 0.107 176.019 175.900 0.020 0.000 1.092 58 Y CA -0.197 57.912 58.100 0.014 0.000 1.150 58 Y CB 2.315 40.778 38.460 0.006 0.000 1.200 58 Y HN 0.412 nan 8.280 nan 0.000 0.472 59 T N 5.499 120.157 114.554 0.173 0.000 2.833 59 T HA 0.574 4.924 4.350 0.000 0.000 0.297 59 T C -0.536 174.244 174.700 0.134 0.000 1.015 59 T CA -0.480 61.694 62.100 0.123 0.000 0.963 59 T CB 0.085 69.003 68.868 0.084 0.000 0.955 59 T HN 0.359 nan 8.240 nan 0.000 0.449 60 I N 3.102 123.740 120.570 0.115 0.000 2.530 60 I HA 0.552 4.722 4.170 0.000 0.000 0.297 60 I C -0.150 176.027 176.117 0.100 0.000 1.011 60 I CA -0.924 60.438 61.300 0.103 0.000 1.107 60 I CB 2.060 40.096 38.000 0.060 0.000 1.285 60 I HN 0.281 nan 8.210 nan 0.000 0.436 61 K N 4.572 125.043 120.400 0.119 0.000 2.464 61 K HA 0.765 5.085 4.320 0.000 0.000 0.253 61 K C -1.630 175.053 176.600 0.138 0.000 0.933 61 K CA -0.717 55.649 56.287 0.133 0.000 0.801 61 K CB 3.201 35.791 32.500 0.151 0.000 1.271 61 K HN 0.231 nan 8.250 nan 0.000 0.430 62 V N 1.785 121.778 119.914 0.130 0.000 2.709 62 V HA 0.348 4.468 4.120 0.000 0.000 0.308 62 V C -0.934 175.210 176.094 0.083 0.000 1.062 62 V CA -0.818 61.550 62.300 0.114 0.000 0.901 62 V CB 2.024 33.905 31.823 0.096 0.000 1.003 62 V HN 0.737 nan 8.190 nan 0.000 0.425 63 E N 2.491 122.714 120.200 0.037 0.000 2.182 63 E HA 0.511 4.861 4.350 0.000 0.000 0.258 63 E C -1.461 175.025 176.600 -0.189 0.000 0.879 63 E CA -0.407 55.918 56.400 -0.125 0.000 0.754 63 E CB 2.296 31.932 29.700 -0.106 0.000 1.162 63 E HN 0.456 nan 8.360 nan 0.000 0.419 64 V N 6.196 125.961 119.914 -0.248 0.000 2.350 64 V HA 0.340 4.460 4.120 0.000 0.000 0.276 64 V C -1.985 173.825 176.094 -0.473 0.000 1.028 64 V CA -1.524 60.550 62.300 -0.376 0.000 0.860 64 V CB 1.032 32.784 31.823 -0.119 0.000 0.990 64 V HN 0.550 nan 8.190 nan 0.000 0.453 65 P HA 0.435 nan 4.420 nan 0.000 0.287 65 P C -1.319 175.592 177.300 -0.648 0.000 1.279 65 P CA -1.049 61.706 63.100 -0.575 0.000 0.867 65 P CB 1.990 33.394 31.700 -0.493 0.000 1.127 66 K N 2.202 122.117 120.400 -0.808 0.000 2.419 66 K HA 0.294 4.614 4.320 0.000 0.000 0.244 66 K C -0.297 175.946 176.600 -0.595 0.000 1.045 66 K CA -0.840 54.880 56.287 -0.945 0.000 1.004 66 K CB -0.640 30.635 32.500 -2.042 0.000 1.376 66 K HN 0.332 nan 8.250 nan 0.000 0.460 67 V N 1.413 121.106 119.914 -0.369 0.000 2.999 67 V HA 0.748 4.868 4.120 0.000 0.000 0.307 67 V C 0.105 176.083 176.094 -0.193 0.000 1.084 67 V CA 0.169 62.329 62.300 -0.234 0.000 1.155 67 V CB 0.590 32.326 31.823 -0.145 0.000 0.975 67 V HN 0.818 nan 8.190 nan 0.000 0.490 68 A N 2.887 125.625 122.820 -0.136 0.000 2.566 68 A HA 0.747 5.067 4.320 0.000 0.000 0.290 68 A C -0.391 177.156 177.584 -0.061 0.000 1.071 68 A CA -0.386 51.594 52.037 -0.094 0.000 0.658 68 A CB 1.324 20.266 19.000 -0.097 0.000 1.285 68 A HN 1.024 nan 8.150 nan 0.000 0.427 69 T N 1.686 116.216 114.554 -0.040 0.000 2.809 69 T HA 0.523 4.873 4.350 0.000 0.000 0.296 69 T C -0.368 174.322 174.700 -0.018 0.000 1.015 69 T CA -0.087 61.997 62.100 -0.027 0.000 0.954 69 T CB 0.912 69.767 68.868 -0.021 0.000 0.950 69 T HN 0.642 nan 8.240 nan 0.000 0.450 70 Q N 2.234 122.025 119.800 -0.015 0.000 2.245 70 Q HA 0.452 4.792 4.340 0.000 0.000 0.256 70 Q C -0.882 175.116 176.000 -0.004 0.000 0.942 70 Q CA -0.601 55.198 55.803 -0.007 0.000 0.896 70 Q CB 1.034 29.770 28.738 -0.004 0.000 1.272 70 Q HN 0.466 nan 8.270 nan 0.000 0.442 71 T N 3.317 117.871 114.554 -0.000 0.000 2.781 71 T HA 0.368 4.718 4.350 0.000 0.000 0.305 71 T C -0.827 173.875 174.700 0.003 0.000 1.001 71 T CA -0.412 61.688 62.100 0.001 0.000 0.950 71 T CB 0.484 69.353 68.868 0.001 0.000 0.955 71 T HN 0.350 nan 8.240 nan 0.000 0.471 72 V N 2.515 122.430 119.914 0.002 0.000 2.384 72 V HA 0.654 4.774 4.120 0.000 0.000 0.287 72 V C 1.131 177.227 176.094 0.003 0.000 1.020 72 V CA -0.625 61.677 62.300 0.004 0.000 0.850 72 V CB 1.007 32.833 31.823 0.004 0.000 0.987 72 V HN 1.085 nan 8.190 nan 0.000 0.436 73 G N 3.568 112.370 108.800 0.004 0.000 2.249 73 G HA2 0.045 4.005 3.960 0.000 0.000 0.273 73 G HA3 0.045 4.005 3.960 0.000 0.000 0.273 73 G C 1.159 176.060 174.900 0.003 0.000 1.036 73 G CA 0.646 45.748 45.100 0.003 0.000 0.824 73 G HN 2.316 nan 8.290 nan 0.000 0.504 74 G N -3.323 105.479 108.800 0.002 0.000 2.184 74 G HA2 -0.034 3.926 3.960 0.000 0.000 0.264 74 G HA3 -0.034 3.926 3.960 0.000 0.000 0.264 74 G C 0.408 175.308 174.900 0.001 0.000 0.975 74 G CA 0.731 45.832 45.100 0.002 0.000 0.642 74 G HN 1.709 nan 8.290 nan 0.000 0.536 75 V N 0.708 120.622 119.914 0.001 0.000 2.581 75 V HA 0.552 4.672 4.120 0.000 0.000 0.303 75 V C 0.166 176.260 176.094 -0.001 0.000 1.041 75 V CA -0.995 61.305 62.300 -0.000 0.000 0.907 75 V CB 1.896 33.719 31.823 -0.000 0.000 0.994 75 V HN 0.343 nan 8.190 nan 0.000 0.442 76 E N 3.869 124.067 120.200 -0.003 0.000 2.216 76 E HA 0.650 5.000 4.350 0.000 0.000 0.279 76 E C -1.313 175.284 176.600 -0.006 0.000 0.997 76 E CA -0.437 55.960 56.400 -0.004 0.000 0.817 76 E CB 1.892 31.588 29.700 -0.005 0.000 1.096 76 E HN 0.418 nan 8.360 nan 0.000 0.393 77 L N 3.749 124.967 121.223 -0.007 0.000 2.388 77 L HA 0.448 4.788 4.340 0.000 0.000 0.264 77 L C -2.363 174.499 176.870 -0.015 0.000 0.998 77 L CA -2.401 52.434 54.840 -0.009 0.000 0.817 77 L CB 2.315 44.370 42.059 -0.006 0.000 1.338 77 L HN 0.359 nan 8.230 nan 0.000 0.414 78 P HA 0.195 nan 4.420 nan 0.000 0.282 78 P C -0.920 176.362 177.300 -0.030 0.000 1.274 78 P CA 0.014 63.099 63.100 -0.025 0.000 0.770 78 P CB 2.128 33.815 31.700 -0.022 0.000 0.867 79 V N 2.862 122.750 119.914 -0.043 0.000 3.165 79 V HA 0.786 4.906 4.120 0.000 0.000 0.309 79 V C -1.349 174.694 176.094 -0.086 0.000 1.267 79 V CA -1.123 61.148 62.300 -0.049 0.000 1.067 79 V CB 2.432 34.236 31.823 -0.031 0.000 1.082 79 V HN 0.600 nan 8.190 nan 0.000 0.451 80 A N 1.435 124.198 122.820 -0.094 0.000 2.273 80 A HA 0.780 5.100 4.320 0.000 0.000 0.315 80 A C 0.904 178.396 177.584 -0.152 0.000 1.256 80 A CA 0.213 52.150 52.037 -0.167 0.000 0.851 80 A CB 1.171 20.068 19.000 -0.172 0.000 1.172 80 A HN 1.792 nan 8.150 nan 0.000 0.508 81 A N 3.257 125.930 122.820 -0.246 0.000 1.948 81 A HA 0.153 4.473 4.320 0.000 0.000 0.220 81 A C 0.825 178.420 177.584 0.018 0.000 1.177 81 A CA 1.730 53.676 52.037 -0.151 0.000 0.636 81 A CB -0.405 18.446 19.000 -0.249 0.000 0.815 81 A HN 1.483 nan 8.150 nan 0.000 0.449 82 W N -4.002 117.275 121.300 -0.039 0.000 2.986 82 W HA 0.682 5.342 4.660 -0.000 0.000 0.345 82 W C -1.177 175.288 176.519 -0.089 0.000 1.191 82 W CA -1.204 56.122 57.345 -0.033 0.000 1.170 82 W CB 0.319 29.771 29.460 -0.015 0.000 1.438 82 W HN -0.093 nan 8.180 nan 0.000 0.567 83 R N 1.013 121.703 120.500 0.315 0.000 2.750 83 R HA 0.578 4.918 4.340 0.000 0.000 0.281 83 R C -0.753 175.542 176.300 -0.008 0.000 0.972 83 R CA -0.789 55.300 56.100 -0.018 0.000 0.912 83 R CB 2.584 32.670 30.300 -0.358 0.000 1.187 83 R HN 0.415 nan 8.270 nan 0.000 0.464 84 S N 1.414 117.033 115.700 -0.135 0.000 2.509 84 S HA 0.548 5.018 4.470 0.000 0.000 0.297 84 S C -1.486 172.934 174.600 -0.301 0.000 1.118 84 S CA -0.460 57.711 58.200 -0.048 0.000 1.074 84 S CB 0.513 63.774 63.200 0.102 0.000 1.038 84 S HN 0.409 nan 8.310 nan 0.000 0.498 85 Y N 3.179 123.523 120.300 0.073 0.000 2.350 85 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 85 Y C -0.377 175.555 175.900 0.052 0.000 0.961 85 Y CA -0.984 57.152 58.100 0.059 0.000 1.100 85 Y CB 1.594 40.085 38.460 0.052 0.000 1.179 85 Y HN 0.527 nan 8.280 nan 0.000 0.454 86 L N 3.607 124.942 121.223 0.186 0.000 2.305 86 L HA 0.929 5.269 4.340 0.000 0.000 0.284 86 L C -0.916 176.031 176.870 0.128 0.000 1.013 86 L CA -0.692 54.225 54.840 0.128 0.000 0.819 86 L CB 1.035 43.148 42.059 0.090 0.000 1.227 86 L HN 0.661 nan 8.230 nan 0.000 0.417 87 A N 7.202 130.084 122.820 0.103 0.000 2.357 87 A HA 0.796 5.116 4.320 0.000 0.000 0.295 87 A C -0.759 176.865 177.584 0.066 0.000 1.121 87 A CA -0.574 51.516 52.037 0.088 0.000 0.742 87 A CB 0.960 20.007 19.000 0.079 0.000 1.181 87 A HN 0.817 nan 8.150 nan 0.000 0.454 88 M N 1.755 121.393 119.600 0.063 0.000 2.395 88 M HA 0.692 5.172 4.480 0.000 0.000 0.307 88 M C -1.227 175.110 176.300 0.062 0.000 1.091 88 M CA -0.718 54.613 55.300 0.052 0.000 0.919 88 M CB 2.254 34.876 32.600 0.037 0.000 1.662 88 M HN 0.234 nan 8.290 nan 0.000 0.440 89 K N 3.305 123.740 120.400 0.057 0.000 2.274 89 K HA 0.631 4.951 4.320 0.000 0.000 0.262 89 K C -1.734 174.910 176.600 0.073 0.000 0.961 89 K CA -0.650 55.678 56.287 0.069 0.000 0.833 89 K CB 2.558 35.090 32.500 0.053 0.000 1.102 89 K HN 0.790 nan 8.250 nan 0.000 0.436 90 L N 2.098 123.388 121.223 0.111 0.000 2.343 90 L HA 0.376 4.716 4.340 0.000 0.000 0.278 90 L C -0.903 176.055 176.870 0.147 0.000 0.996 90 L CA 0.031 54.938 54.840 0.112 0.000 0.831 90 L CB 1.815 43.931 42.059 0.094 0.000 1.232 90 L HN 0.470 nan 8.230 nan 0.000 0.413 91 T N 6.796 121.408 114.554 0.096 0.000 2.756 91 T HA 0.611 4.961 4.350 0.000 0.000 0.290 91 T C -0.078 174.672 174.700 0.084 0.000 0.985 91 T CA -0.037 62.113 62.100 0.084 0.000 0.955 91 T CB 0.310 69.211 68.868 0.054 0.000 0.930 91 T HN 0.410 nan 8.240 nan 0.000 0.451 92 I N 6.019 126.647 120.570 0.098 0.000 2.433 92 I HA 0.382 4.552 4.170 0.000 0.000 0.292 92 I C -2.136 174.016 176.117 0.058 0.000 1.001 92 I CA -2.887 58.465 61.300 0.088 0.000 1.119 92 I CB 2.417 40.490 38.000 0.122 0.000 1.289 92 I HN 0.313 nan 8.210 nan 0.000 0.438 93 P HA 0.128 nan 4.420 nan 0.000 0.275 93 P C 0.933 178.217 177.300 -0.027 0.000 1.228 93 P CA -0.202 62.937 63.100 0.065 0.000 0.786 93 P CB 1.002 32.814 31.700 0.187 0.000 0.927 94 I N -2.075 118.362 120.570 -0.221 0.000 2.850 94 I HA -0.168 4.002 4.170 0.000 0.000 0.266 94 I C 0.874 176.760 176.117 -0.385 0.000 1.257 94 I CA 1.347 62.438 61.300 -0.348 0.000 1.465 94 I CB -0.917 36.785 38.000 -0.497 0.000 1.091 94 I HN -0.016 nan 8.210 nan 0.000 0.467 95 F N 2.363 122.322 119.950 0.015 0.000 2.811 95 F HA 0.393 4.920 4.527 -0.000 0.000 0.301 95 F C 1.787 177.596 175.800 0.015 0.000 1.151 95 F CA -0.117 57.891 58.000 0.013 0.000 1.412 95 F CB -0.590 38.417 39.000 0.010 0.000 1.113 95 F HN 0.023 nan 8.300 nan 0.000 0.579 96 A N 0.636 123.532 122.820 0.126 0.000 2.451 96 A HA 0.345 4.665 4.320 0.000 0.000 0.266 96 A C 0.732 178.353 177.584 0.062 0.000 1.119 96 A CA -0.034 52.057 52.037 0.091 0.000 0.786 96 A CB -0.246 18.797 19.000 0.070 0.000 1.061 96 A HN 0.144 nan 8.150 nan 0.000 0.503 97 T N 1.948 116.538 114.554 0.059 0.000 2.766 97 T HA 0.058 4.408 4.350 0.000 0.000 0.295 97 T C 1.633 176.352 174.700 0.031 0.000 1.024 97 T CA -0.323 61.802 62.100 0.043 0.000 1.018 97 T CB 0.303 69.195 68.868 0.040 0.000 1.002 97 T HN 0.726 nan 8.240 nan 0.000 0.532 98 N N 1.073 119.787 118.700 0.024 0.000 2.120 98 N HA -0.113 4.627 4.740 0.000 0.000 0.188 98 N C 2.278 177.794 175.510 0.010 0.000 1.024 98 N CA 1.551 54.611 53.050 0.016 0.000 0.852 98 N CB -0.517 37.978 38.487 0.013 0.000 1.003 98 N HN 0.663 nan 8.380 nan 0.000 0.424 99 S N 0.544 116.251 115.700 0.011 0.000 2.399 99 S HA -0.084 4.386 4.470 0.000 0.000 0.231 99 S C 1.406 176.010 174.600 0.007 0.000 1.022 99 S CA 0.928 59.132 58.200 0.007 0.000 0.983 99 S CB -0.124 63.081 63.200 0.008 0.000 0.803 99 S HN 0.125 nan 8.310 nan 0.000 0.480 100 D N 1.158 121.568 120.400 0.016 0.000 2.144 100 D HA -0.012 4.628 4.640 0.000 0.000 0.200 100 D C 1.988 178.294 176.300 0.011 0.000 0.978 100 D CA 1.172 55.184 54.000 0.019 0.000 0.833 100 D CB -0.509 40.312 40.800 0.035 0.000 0.961 100 D HN 0.479 nan 8.370 nan 0.000 0.470 101 C N 0.818 120.123 119.300 0.008 0.000 2.457 101 C HA -0.017 4.443 4.460 0.000 0.000 0.278 101 C C 2.519 177.493 174.990 -0.027 0.000 1.309 101 C CA 0.105 59.119 59.018 -0.007 0.000 1.735 101 C CB -0.696 27.042 27.740 -0.003 0.000 1.992 101 C HN 0.391 nan 8.230 nan 0.000 0.493 102 E N 0.579 120.766 120.200 -0.021 0.000 2.204 102 E HA -0.208 4.142 4.350 0.000 0.000 0.195 102 E C 1.907 178.491 176.600 -0.027 0.000 0.990 102 E CA 0.804 57.187 56.400 -0.028 0.000 0.821 102 E CB -0.169 29.519 29.700 -0.019 0.000 0.750 102 E HN 0.434 nan 8.360 nan 0.000 0.477 103 L N 0.663 121.875 121.223 -0.018 0.000 2.093 103 L HA -0.116 4.224 4.340 0.000 0.000 0.208 103 L C 1.952 178.810 176.870 -0.021 0.000 1.085 103 L CA 1.408 56.239 54.840 -0.015 0.000 0.755 103 L CB -0.145 41.911 42.059 -0.005 0.000 0.904 103 L HN 0.142 nan 8.230 nan 0.000 0.435 104 I N -2.061 118.494 120.570 -0.024 0.000 2.252 104 I HA -0.252 3.918 4.170 0.000 0.000 0.245 104 I C 2.278 178.365 176.117 -0.049 0.000 1.102 104 I CA 0.830 62.111 61.300 -0.031 0.000 1.385 104 I CB -0.360 37.620 38.000 -0.033 0.000 1.064 104 I HN 0.010 nan 8.210 nan 0.000 0.414 105 V N 1.000 120.876 119.914 -0.064 0.000 2.343 105 V HA -0.278 3.842 4.120 0.000 0.000 0.247 105 V C 2.428 178.487 176.094 -0.059 0.000 1.051 105 V CA 1.817 64.070 62.300 -0.078 0.000 1.036 105 V CB -0.675 31.094 31.823 -0.090 0.000 0.654 105 V HN 0.378 nan 8.190 nan 0.000 0.451 106 K N 0.153 120.526 120.400 -0.045 0.000 2.097 106 K HA -0.136 4.184 4.320 0.000 0.000 0.206 106 K C 2.304 178.885 176.600 -0.031 0.000 1.049 106 K CA 1.445 57.711 56.287 -0.036 0.000 0.933 106 K CB -0.405 32.079 32.500 -0.027 0.000 0.717 106 K HN 0.484 nan 8.250 nan 0.000 0.442 107 A N 1.238 124.040 122.820 -0.029 0.000 1.902 107 A HA -0.166 4.154 4.320 0.000 0.000 0.217 107 A C 2.113 179.682 177.584 -0.026 0.000 1.181 107 A CA 1.504 53.527 52.037 -0.023 0.000 0.623 107 A CB -0.429 18.560 19.000 -0.019 0.000 0.818 107 A HN 0.185 nan 8.150 nan 0.000 0.443 108 M N -0.944 118.635 119.600 -0.035 0.000 2.175 108 M HA -0.196 4.284 4.480 0.000 0.000 0.264 108 M C 2.397 178.676 176.300 -0.035 0.000 1.063 108 M CA 1.479 56.757 55.300 -0.036 0.000 1.119 108 M CB -0.416 32.154 32.600 -0.051 0.000 1.377 108 M HN 0.503 nan 8.290 nan 0.000 0.415 109 Q N -0.134 119.642 119.800 -0.040 0.000 2.079 109 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 109 Q C 2.276 178.260 176.000 -0.027 0.000 0.974 109 Q CA 1.448 57.228 55.803 -0.037 0.000 0.840 109 Q CB -0.427 28.286 28.738 -0.041 0.000 0.898 109 Q HN 0.666 nan 8.270 nan 0.000 0.430 110 G N 1.227 110.012 108.800 -0.024 0.000 2.422 110 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 110 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 110 G C 1.412 176.302 174.900 -0.017 0.000 1.146 110 G CA 0.568 45.657 45.100 -0.019 0.000 0.769 110 G HN 0.230 nan 8.290 nan 0.000 0.547 111 L N 0.190 121.403 121.223 -0.017 0.000 2.042 111 L HA 0.069 4.409 4.340 0.000 0.000 0.210 111 L C 2.260 179.123 176.870 -0.011 0.000 1.076 111 L CA 1.544 56.376 54.840 -0.013 0.000 0.749 111 L CB -0.151 41.901 42.059 -0.012 0.000 0.893 111 L HN 0.202 nan 8.230 nan 0.000 0.432 112 L N -0.786 120.430 121.223 -0.012 0.000 2.628 112 L HA 0.109 4.449 4.340 0.000 0.000 0.229 112 L C 0.839 177.704 176.870 -0.008 0.000 1.137 112 L CA -0.227 54.608 54.840 -0.008 0.000 0.909 112 L CB -0.400 41.655 42.059 -0.008 0.000 1.137 112 L HN 0.110 nan 8.230 nan 0.000 0.470 113 K N 1.535 121.928 120.400 -0.012 0.000 2.448 113 K HA -0.007 4.313 4.320 0.000 0.000 0.278 113 K C -0.264 176.331 176.600 -0.009 0.000 1.009 113 K CA -0.434 55.846 56.287 -0.011 0.000 0.995 113 K CB 0.564 33.056 32.500 -0.013 0.000 0.917 113 K HN -0.023 nan 8.250 nan 0.000 0.481 114 D N 2.685 123.081 120.400 -0.007 0.000 2.525 114 D HA -0.005 4.635 4.640 0.000 0.000 0.235 114 D C 1.149 177.444 176.300 -0.008 0.000 1.137 114 D CA 1.804 55.801 54.000 -0.005 0.000 0.868 114 D CB 0.908 41.706 40.800 -0.004 0.000 1.180 114 D HN 0.880 nan 8.370 nan 0.000 0.465 115 G N 2.571 111.366 108.800 -0.009 0.000 2.317 115 G HA2 -0.263 3.697 3.960 0.000 0.000 0.227 115 G HA3 -0.263 3.697 3.960 0.000 0.000 0.227 115 G C 0.553 175.442 174.900 -0.017 0.000 1.042 115 G CA -0.288 44.805 45.100 -0.013 0.000 0.623 115 G HN 0.518 nan 8.290 nan 0.000 0.509 116 N N 2.024 120.714 118.700 -0.016 0.000 2.444 116 N HA 0.397 5.137 4.740 0.000 0.000 0.255 116 N C -1.027 174.469 175.510 -0.023 0.000 1.255 116 N CA -0.977 52.061 53.050 -0.020 0.000 0.933 116 N CB 0.787 39.264 38.487 -0.016 0.000 1.143 116 N HN 0.055 nan 8.380 nan 0.000 0.453 117 P HA -0.203 nan 4.420 nan 0.000 0.214 117 P C 1.432 178.716 177.300 -0.026 0.000 1.164 117 P CA 1.448 64.524 63.100 -0.039 0.000 0.942 117 P CB 0.186 31.861 31.700 -0.040 0.000 0.791 118 I N -0.293 120.268 120.570 -0.015 0.000 2.099 118 I HA -0.187 3.983 4.170 0.000 0.000 0.239 118 I C -0.366 175.752 176.117 0.002 0.000 1.066 118 I CA 2.183 63.481 61.300 -0.004 0.000 1.324 118 I CB -2.135 35.865 38.000 -0.000 0.000 1.037 118 I HN 0.121 nan 8.210 nan 0.000 0.401 119 P HA -0.114 nan 4.420 nan 0.000 0.218 119 P C 1.611 178.915 177.300 0.007 0.000 1.148 119 P CA 1.536 64.639 63.100 0.006 0.000 0.822 119 P CB -0.006 31.696 31.700 0.003 0.000 0.784 120 S N 0.445 116.144 115.700 -0.001 0.000 2.355 120 S HA -0.066 4.404 4.470 0.000 0.000 0.222 120 S C 2.286 176.891 174.600 0.008 0.000 1.031 120 S CA 1.359 59.558 58.200 -0.002 0.000 0.993 120 S CB -0.993 62.196 63.200 -0.017 0.000 0.859 120 S HN 0.207 nan 8.310 nan 0.000 0.453 121 A N 1.638 124.463 122.820 0.007 0.000 1.877 121 A HA -0.052 4.268 4.320 0.000 0.000 0.216 121 A C 2.084 179.688 177.584 0.033 0.000 1.186 121 A CA 1.256 53.310 52.037 0.028 0.000 0.620 121 A CB -0.812 18.206 19.000 0.030 0.000 0.822 121 A HN 0.463 nan 8.150 nan 0.000 0.443 122 I N -0.074 120.511 120.570 0.026 0.000 2.127 122 I HA -0.319 3.851 4.170 0.000 0.000 0.241 122 I C 2.852 178.985 176.117 0.028 0.000 1.075 122 I CA 1.298 62.614 61.300 0.027 0.000 1.334 122 I CB -0.389 37.627 38.000 0.026 0.000 1.040 122 I HN 0.351 nan 8.210 nan 0.000 0.405 123 A N 0.290 123.126 122.820 0.027 0.000 2.178 123 A HA 0.073 4.393 4.320 0.000 0.000 0.218 123 A C 1.998 179.600 177.584 0.030 0.000 1.157 123 A CA 1.594 53.649 52.037 0.029 0.000 0.689 123 A CB -0.506 18.509 19.000 0.025 0.000 0.787 123 A HN 0.480 nan 8.150 nan 0.000 0.465 124 A N -1.117 121.722 122.820 0.032 0.000 2.564 124 A HA 0.363 4.683 4.320 0.000 0.000 0.279 124 A C 0.507 178.112 177.584 0.035 0.000 1.232 124 A CA -0.108 51.950 52.037 0.036 0.000 0.950 124 A CB -0.213 18.814 19.000 0.044 0.000 1.138 124 A HN 0.362 nan 8.150 nan 0.000 0.526 125 N N 0.447 119.164 118.700 0.027 0.000 2.714 125 N HA -0.148 4.592 4.740 0.000 0.000 0.253 125 N C -0.202 175.325 175.510 0.028 0.000 1.024 125 N CA 1.312 54.372 53.050 0.017 0.000 0.726 125 N CB -1.035 37.455 38.487 0.004 0.000 0.908 125 N HN 0.644 nan 8.380 nan 0.000 0.542 126 S N -1.822 113.908 115.700 0.049 0.000 2.651 126 S HA 0.833 5.303 4.470 0.000 0.000 0.279 126 S C 0.285 174.942 174.600 0.095 0.000 1.148 126 S CA 0.083 58.333 58.200 0.083 0.000 0.837 126 S CB 2.098 65.386 63.200 0.146 0.000 1.138 126 S HN 0.345 nan 8.310 nan 0.000 0.478 127 G N 0.571 109.453 108.800 0.137 0.000 2.613 127 G HA2 0.635 4.595 3.960 0.000 0.000 0.303 127 G HA3 0.635 4.595 3.960 0.000 0.000 0.303 127 G C -1.226 173.798 174.900 0.207 0.000 1.312 127 G CA -0.694 44.486 45.100 0.133 0.000 1.036 127 G HN 0.603 nan 8.290 nan 0.000 0.513 128 I N 0.727 121.381 120.570 0.141 0.000 2.331 128 I HA 0.436 4.606 4.170 0.000 0.000 0.292 128 I C -0.351 175.863 176.117 0.162 0.000 0.998 128 I CA -0.224 61.122 61.300 0.077 0.000 1.267 128 I CB 0.727 38.738 38.000 0.018 0.000 1.386 128 I HN 0.526 nan 8.210 nan 0.000 0.476 129 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