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 1k83_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFCRDC NNMLYPREDK ENNRLLFECR TCSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKCHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVCLSCSHIF TSDQKNKRTQ FS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 T N -0.456 114.123 114.554 0.042 0.000 3.244 2 T HA 0.074 4.424 4.350 -0.000 0.000 0.254 2 T C 0.725 175.492 174.700 0.111 0.000 1.024 2 T CA 0.089 62.224 62.100 0.058 0.000 0.920 2 T CB -0.235 68.650 68.868 0.028 0.000 1.042 2 T HN 0.409 nan 8.240 nan 0.000 0.572 3 T N 4.445 119.066 114.554 0.113 0.000 2.237 3 T HA -0.117 4.233 4.350 -0.000 0.000 0.187 3 T C 0.095 174.855 174.700 0.101 0.000 1.119 3 T CA 0.587 62.752 62.100 0.109 0.000 2.157 3 T CB -1.184 67.703 68.868 0.032 0.000 0.989 3 T HN 0.543 nan 8.240 nan 0.000 0.409 4 F N 1.393 121.232 119.950 -0.186 0.000 2.440 4 F HA 0.768 5.295 4.527 -0.000 0.000 0.328 4 F C 0.531 176.078 175.800 -0.421 0.000 1.070 4 F CA -1.857 55.928 58.000 -0.359 0.000 1.011 4 F CB 1.221 39.968 39.000 -0.422 0.000 1.226 4 F HN 0.154 nan 8.300 nan 0.000 0.491 5 R N 1.098 121.344 120.500 -0.424 0.000 2.758 5 R HA 0.601 4.941 4.340 -0.000 0.000 0.265 5 R C -1.565 174.390 176.300 -0.575 0.000 1.016 5 R CA -0.821 55.041 56.100 -0.397 0.000 1.040 5 R CB 1.528 31.709 30.300 -0.197 0.000 1.152 5 R HN 0.573 nan 8.270 nan 0.000 0.503 6 F N -0.734 119.142 119.950 -0.123 0.000 2.594 6 F HA 0.366 4.893 4.527 -0.000 0.000 0.335 6 F C 0.566 176.303 175.800 -0.104 0.000 1.058 6 F CA -0.941 57.009 58.000 -0.083 0.000 0.981 6 F CB 0.741 39.673 39.000 -0.114 0.000 1.289 6 F HN 0.398 nan 8.300 nan 0.000 0.490 7 C N 2.406 121.751 119.300 0.075 0.000 2.679 7 C HA 0.119 4.579 4.460 -0.000 0.000 0.417 7 C C 2.272 177.051 174.990 -0.352 0.000 1.302 7 C CA -0.262 58.632 59.018 -0.208 0.000 1.973 7 C CB -0.060 27.636 27.740 -0.073 0.000 2.715 7 C HN 0.972 nan 8.230 nan 0.000 0.628 8 R N 1.974 121.998 120.500 -0.793 0.000 2.066 8 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 8 R C 1.443 177.597 176.300 -0.244 0.000 1.131 8 R CA 2.234 58.056 56.100 -0.464 0.000 0.955 8 R CB -0.210 29.795 30.300 -0.492 0.000 0.851 8 R HN 0.862 nan 8.270 nan 0.000 0.432 9 D N 0.510 120.772 120.400 -0.231 0.000 2.113 9 D HA -0.104 4.536 4.640 -0.000 0.000 0.206 9 D C 1.940 178.204 176.300 -0.061 0.000 0.979 9 D CA 1.473 55.418 54.000 -0.092 0.000 0.862 9 D CB -0.668 40.112 40.800 -0.033 0.000 1.013 9 D HN 0.503 nan 8.370 nan 0.000 0.455 10 C N 0.080 119.356 119.300 -0.040 0.000 2.626 10 C HA 0.284 4.744 4.460 -0.000 0.000 0.266 10 C C 0.863 175.855 174.990 0.003 0.000 1.317 10 C CA -0.713 58.301 59.018 -0.006 0.000 1.716 10 C CB -1.672 26.084 27.740 0.027 0.000 1.819 10 C HN 0.328 nan 8.230 nan 0.000 0.578 11 N N 1.614 120.308 118.700 -0.010 0.000 2.721 11 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 11 N C -0.727 174.852 175.510 0.115 0.000 1.072 11 N CA 0.775 53.831 53.050 0.009 0.000 0.710 11 N CB -1.967 36.469 38.487 -0.086 0.000 0.993 11 N HN 0.866 nan 8.380 nan 0.000 0.547 12 N N -0.411 118.403 118.700 0.190 0.000 2.459 12 N HA 0.380 5.120 4.740 -0.000 0.000 0.288 12 N C 0.002 175.716 175.510 0.340 0.000 1.186 12 N CA -0.792 52.419 53.050 0.267 0.000 0.917 12 N CB 0.802 39.411 38.487 0.202 0.000 1.219 12 N HN 0.168 nan 8.380 nan 0.000 0.525 13 M N 2.072 121.851 119.600 0.299 0.000 2.249 13 M HA 0.115 4.595 4.480 -0.000 0.000 0.340 13 M C -1.072 175.245 176.300 0.028 0.000 1.166 13 M CA 0.300 55.615 55.300 0.025 0.000 1.115 13 M CB 0.342 32.913 32.600 -0.049 0.000 1.606 13 M HN 0.362 nan 8.290 nan 0.000 0.448 14 L N 4.604 125.777 121.223 -0.084 0.000 2.334 14 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 14 L C -1.361 175.585 176.870 0.127 0.000 1.036 14 L CA -0.870 54.075 54.840 0.174 0.000 0.807 14 L CB 1.177 43.352 42.059 0.194 0.000 1.231 14 L HN 0.594 nan 8.230 nan 0.000 0.438 15 Y N 1.449 121.928 120.300 0.297 0.000 2.429 15 Y HA 0.377 4.927 4.550 -0.000 0.000 0.342 15 Y C -2.105 173.846 175.900 0.086 0.000 1.004 15 Y CA -3.177 55.057 58.100 0.223 0.000 1.075 15 Y CB 0.976 39.486 38.460 0.084 0.000 1.214 15 Y HN 0.342 nan 8.280 nan 0.000 0.455 16 P HA 0.106 nan 4.420 nan 0.000 0.266 16 P C -0.617 176.524 177.300 -0.265 0.000 1.215 16 P CA 0.042 62.821 63.100 -0.536 0.000 0.763 16 P CB 1.062 32.547 31.700 -0.358 0.000 0.806 17 R N 2.477 122.794 120.500 -0.304 0.000 2.807 17 R HA 0.352 4.692 4.340 -0.000 0.000 0.276 17 R C -0.687 175.517 176.300 -0.159 0.000 0.979 17 R CA -0.774 55.231 56.100 -0.158 0.000 0.928 17 R CB 1.839 32.082 30.300 -0.095 0.000 1.191 17 R HN 0.448 nan 8.270 nan 0.000 0.471 18 E N 2.310 122.447 120.200 -0.105 0.000 2.151 18 E HA 0.076 4.426 4.350 -0.000 0.000 0.275 18 E C -1.391 175.173 176.600 -0.061 0.000 0.936 18 E CA -0.620 55.730 56.400 -0.085 0.000 0.777 18 E CB 1.411 31.070 29.700 -0.068 0.000 1.108 18 E HN 0.486 nan 8.360 nan 0.000 0.401 19 D N 4.603 124.970 120.400 -0.054 0.000 2.453 19 D HA 0.081 4.721 4.640 -0.000 0.000 0.223 19 D C 0.632 176.912 176.300 -0.032 0.000 1.183 19 D CA -0.040 53.937 54.000 -0.040 0.000 0.933 19 D CB 0.658 41.438 40.800 -0.035 0.000 1.038 19 D HN 0.381 nan 8.370 nan 0.000 0.513 20 K N 2.053 122.435 120.400 -0.030 0.000 2.063 20 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 20 K C 1.477 178.065 176.600 -0.020 0.000 1.048 20 K CA 1.215 57.487 56.287 -0.025 0.000 0.928 20 K CB 0.152 32.638 32.500 -0.023 0.000 0.713 20 K HN 0.534 nan 8.250 nan 0.000 0.442 21 E N 0.605 120.794 120.200 -0.018 0.000 2.118 21 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 21 E C 1.296 177.888 176.600 -0.013 0.000 0.992 21 E CA 0.875 57.267 56.400 -0.014 0.000 0.804 21 E CB -0.080 29.612 29.700 -0.014 0.000 0.741 21 E HN 0.357 nan 8.360 nan 0.000 0.458 22 N N 0.342 119.034 118.700 -0.014 0.000 2.184 22 N HA 0.030 4.770 4.740 -0.000 0.000 0.206 22 N C -0.559 174.943 175.510 -0.012 0.000 1.151 22 N CA -0.005 53.038 53.050 -0.012 0.000 0.878 22 N CB 0.529 39.010 38.487 -0.011 0.000 1.014 22 N HN 0.078 nan 8.380 nan 0.000 0.512 23 N N 1.815 120.506 118.700 -0.016 0.000 2.641 23 N HA -0.184 4.556 4.740 -0.000 0.000 0.267 23 N C -0.643 174.856 175.510 -0.017 0.000 1.087 23 N CA 0.786 53.826 53.050 -0.017 0.000 0.731 23 N CB -0.693 37.786 38.487 -0.013 0.000 0.886 23 N HN 0.591 nan 8.380 nan 0.000 0.547 24 R N -1.427 119.059 120.500 -0.023 0.000 2.774 24 R HA 0.664 5.004 4.340 -0.000 0.000 0.272 24 R C -1.022 175.253 176.300 -0.041 0.000 1.000 24 R CA -1.107 54.980 56.100 -0.022 0.000 0.906 24 R CB 1.013 31.306 30.300 -0.011 0.000 1.227 24 R HN 0.007 nan 8.270 nan 0.000 0.468 25 L N 2.127 123.324 121.223 -0.043 0.000 2.276 25 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 25 L C -1.193 175.615 176.870 -0.103 0.000 1.061 25 L CA -0.296 54.485 54.840 -0.097 0.000 0.807 25 L CB 0.959 42.961 42.059 -0.096 0.000 1.177 25 L HN 0.601 nan 8.230 nan 0.000 0.429 26 L N 4.655 125.767 121.223 -0.185 0.000 2.323 26 L HA 0.545 4.885 4.340 -0.000 0.000 0.265 26 L C -1.226 175.470 176.870 -0.290 0.000 1.012 26 L CA -0.650 54.115 54.840 -0.125 0.000 0.820 26 L CB 1.986 44.001 42.059 -0.072 0.000 1.334 26 L HN 0.440 nan 8.230 nan 0.000 0.427 27 F N 0.327 120.292 119.950 0.025 0.000 2.499 27 F HA 0.309 4.836 4.527 -0.000 0.000 0.333 27 F C 0.140 175.989 175.800 0.081 0.000 1.138 27 F CA -0.600 57.440 58.000 0.066 0.000 0.945 27 F CB 1.684 40.730 39.000 0.076 0.000 1.181 27 F HN 0.427 nan 8.300 nan 0.000 0.435 28 E N 1.472 121.819 120.200 0.246 0.000 2.239 28 E HA 0.624 4.974 4.350 -0.000 0.000 0.261 28 E C -1.121 175.665 176.600 0.311 0.000 1.016 28 E CA -1.011 55.510 56.400 0.202 0.000 0.882 28 E CB 1.915 31.674 29.700 0.097 0.000 1.190 28 E HN 0.494 nan 8.360 nan 0.000 0.415 29 C N 0.112 119.576 119.300 0.272 0.000 2.358 29 C HA 0.463 4.923 4.460 -0.000 0.000 0.354 29 C C 0.583 175.663 174.990 0.149 0.000 1.183 29 C CA -0.591 58.595 59.018 0.281 0.000 2.150 29 C CB 0.343 28.247 27.740 0.272 0.000 2.361 29 C HN 0.855 nan 8.230 nan 0.000 0.535 30 R N 2.042 122.600 120.500 0.097 0.000 2.543 30 R HA 0.167 4.507 4.340 -0.000 0.000 0.323 30 R C 0.764 177.072 176.300 0.013 0.000 1.002 30 R CA -0.025 56.053 56.100 -0.037 0.000 1.106 30 R CB 0.359 30.507 30.300 -0.254 0.000 1.280 30 R HN 0.735 nan 8.270 nan 0.000 0.549 31 T N 0.157 114.752 114.554 0.069 0.000 3.391 31 T HA 0.028 4.378 4.350 -0.000 0.000 0.233 31 T C 1.442 176.178 174.700 0.061 0.000 0.960 31 T CA 0.528 62.665 62.100 0.061 0.000 1.342 31 T CB -0.091 68.824 68.868 0.078 0.000 1.124 31 T HN 0.436 nan 8.240 nan 0.000 0.396 32 C N 0.824 120.176 119.300 0.086 0.000 2.097 32 C HA 0.665 5.125 4.460 -0.000 0.000 0.316 32 C C 1.640 176.690 174.990 0.100 0.000 2.863 32 C CA -0.389 58.682 59.018 0.088 0.000 1.809 32 C CB 0.018 27.820 27.740 0.104 0.000 2.092 32 C HN 0.344 nan 8.230 nan 0.000 0.382 33 S N -0.934 114.834 115.700 0.113 0.000 2.663 33 S HA 0.215 4.685 4.470 -0.000 0.000 0.243 33 S C -0.271 174.402 174.600 0.121 0.000 1.009 33 S CA -0.250 58.006 58.200 0.093 0.000 0.988 33 S CB -0.652 62.582 63.200 0.057 0.000 0.896 33 S HN 0.674 nan 8.310 nan 0.000 0.502 34 Y N 2.173 122.505 120.300 0.055 0.000 2.511 34 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 34 Y C -0.037 175.908 175.900 0.076 0.000 1.257 34 Y CA 0.421 58.559 58.100 0.063 0.000 1.469 34 Y CB 0.506 39.010 38.460 0.073 0.000 1.353 34 Y HN 0.020 nan 8.280 nan 0.000 0.617 35 V N 5.184 124.609 119.914 -0.814 0.000 2.971 35 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 35 V C -1.774 173.960 176.094 -0.600 0.000 1.470 35 V CA -0.242 61.787 62.300 -0.452 0.000 0.966 35 V CB 1.816 33.535 31.823 -0.173 0.000 1.156 35 V HN 0.974 nan 8.190 nan 0.000 0.441 36 E N 4.472 124.529 120.200 -0.238 0.000 2.433 36 E HA 0.607 4.957 4.350 -0.000 0.000 0.273 36 E C -0.946 175.692 176.600 0.063 0.000 0.950 36 E CA -1.011 55.333 56.400 -0.093 0.000 0.796 36 E CB 2.169 31.892 29.700 0.038 0.000 1.330 36 E HN 0.823 nan 8.360 nan 0.000 0.455 37 E N 0.671 120.912 120.200 0.068 0.000 2.376 37 E HA 0.502 4.852 4.350 -0.000 0.000 0.254 37 E C -0.628 176.090 176.600 0.197 0.000 1.213 37 E CA -0.942 55.516 56.400 0.096 0.000 0.945 37 E CB 0.791 30.525 29.700 0.057 0.000 1.057 37 E HN 0.530 nan 8.360 nan 0.000 0.479 38 A N 0.303 123.245 122.820 0.204 0.000 2.295 38 A HA 0.530 4.850 4.320 -0.000 0.000 0.318 38 A C 0.758 178.440 177.584 0.164 0.000 1.134 38 A CA -0.058 52.158 52.037 0.299 0.000 0.827 38 A CB 1.180 20.390 19.000 0.349 0.000 1.136 38 A HN 0.749 nan 8.150 nan 0.000 0.493 39 G N 0.456 109.337 108.800 0.136 0.000 2.551 39 G HA2 0.238 4.198 3.960 -0.000 0.000 0.214 39 G HA3 0.238 4.198 3.960 -0.000 0.000 0.214 39 G C 0.914 175.864 174.900 0.083 0.000 1.250 39 G CA 1.244 46.392 45.100 0.080 0.000 0.825 39 G HN 1.365 nan 8.290 nan 0.000 0.549 40 S N 0.217 115.974 115.700 0.094 0.000 2.704 40 S HA 0.592 5.062 4.470 -0.000 0.000 0.305 40 S C -1.632 173.034 174.600 0.110 0.000 1.107 40 S CA -0.866 57.384 58.200 0.083 0.000 0.993 40 S CB 2.422 65.662 63.200 0.065 0.000 1.110 40 S HN 0.152 nan 8.310 nan 0.000 0.534 41 P HA 0.185 nan 4.420 nan 0.000 0.245 41 P C 0.184 177.535 177.300 0.085 0.000 1.206 41 P CA -0.060 63.085 63.100 0.075 0.000 0.781 41 P CB -0.077 31.651 31.700 0.046 0.000 0.994 42 L N 1.341 122.617 121.223 0.089 0.000 2.530 42 L HA 0.030 4.369 4.340 -0.000 0.000 0.273 42 L C 1.150 178.097 176.870 0.128 0.000 1.141 42 L CA 0.476 55.369 54.840 0.089 0.000 0.905 42 L CB 0.358 42.455 42.059 0.064 0.000 1.202 42 L HN -0.278 nan 8.230 nan 0.000 0.473 43 V N 5.910 125.907 119.914 0.138 0.000 3.307 43 V HA 0.140 4.260 4.120 -0.000 0.000 0.253 43 V C -0.213 175.998 176.094 0.195 0.000 1.149 43 V CA 0.224 62.627 62.300 0.173 0.000 1.112 43 V CB -0.556 31.341 31.823 0.124 0.000 0.777 43 V HN 0.789 nan 8.190 nan 0.000 0.464 44 Y N 0.357 120.663 120.300 0.010 0.000 2.558 44 Y HA 0.697 5.247 4.550 -0.000 0.000 0.333 44 Y C -0.952 174.956 175.900 0.013 0.000 1.125 44 Y CA -1.554 56.538 58.100 -0.013 0.000 1.039 44 Y CB 1.418 39.862 38.460 -0.026 0.000 1.331 44 Y HN 0.066 nan 8.280 nan 0.000 0.456 45 R N 3.426 123.577 120.500 -0.582 0.000 2.548 45 R HA 0.453 4.793 4.340 -0.000 0.000 0.280 45 R C -2.578 173.378 176.300 -0.574 0.000 1.061 45 R CA -0.608 55.212 56.100 -0.467 0.000 0.915 45 R CB 0.996 31.188 30.300 -0.181 0.000 1.210 45 R HN 0.789 nan 8.270 nan 0.000 0.442 46 H N 2.157 120.904 119.070 -0.539 0.000 2.800 46 H HA 0.368 4.924 4.556 -0.000 0.000 0.322 46 H C -1.283 173.948 175.328 -0.162 0.000 0.979 46 H CA -0.726 55.117 56.048 -0.341 0.000 1.277 46 H CB 1.275 30.871 29.762 -0.276 0.000 1.484 46 H HN 0.657 nan 8.280 nan 0.000 0.512 47 E N 6.775 126.898 120.200 -0.127 0.000 2.014 47 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 47 E C 0.902 177.343 176.600 -0.265 0.000 0.997 47 E CA -0.311 55.981 56.400 -0.179 0.000 0.804 47 E CB 1.383 31.034 29.700 -0.082 0.000 1.090 47 E HN 0.667 nan 8.360 nan 0.000 0.401 48 L N 2.350 123.365 121.223 -0.347 0.000 2.141 48 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 48 L C 0.902 177.696 176.870 -0.127 0.000 1.094 48 L CA 1.075 55.749 54.840 -0.276 0.000 0.763 48 L CB -0.229 41.692 42.059 -0.229 0.000 0.908 48 L HN 0.488 nan 8.230 nan 0.000 0.437 49 I N 0.137 120.648 120.570 -0.099 0.000 2.382 49 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 49 I C -0.450 175.641 176.117 -0.043 0.000 1.007 49 I CA -0.146 61.123 61.300 -0.052 0.000 1.142 49 I CB 1.674 39.650 38.000 -0.039 0.000 1.289 49 I HN -0.064 nan 8.210 nan 0.000 0.453 50 T N 3.218 117.757 114.554 -0.025 0.000 2.950 50 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 50 T C 0.373 175.073 174.700 0.001 0.000 1.035 50 T CA -0.598 61.493 62.100 -0.016 0.000 1.028 50 T CB 2.081 70.943 68.868 -0.011 0.000 1.109 50 T HN 0.424 nan 8.240 nan 0.000 0.514 51 N N -0.097 118.604 118.700 0.001 0.000 2.445 51 N HA 0.216 4.956 4.740 -0.000 0.000 0.204 51 N C 0.520 176.031 175.510 0.001 0.000 1.098 51 N CA -0.269 52.789 53.050 0.014 0.000 0.859 51 N CB 0.183 38.678 38.487 0.012 0.000 1.249 51 N HN 0.762 nan 8.380 nan 0.000 0.462 52 I N 0.085 120.652 120.570 -0.005 0.000 2.741 52 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 52 I C 1.039 177.144 176.117 -0.021 0.000 1.192 52 I CA 0.944 62.238 61.300 -0.010 0.000 1.426 52 I CB 0.041 38.039 38.000 -0.004 0.000 1.367 52 I HN 0.392 nan 8.210 nan 0.000 0.563 53 G N 4.467 113.244 108.800 -0.040 0.000 2.352 53 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.204 53 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.204 53 G C 0.763 175.605 174.900 -0.096 0.000 1.004 53 G CA 0.245 45.311 45.100 -0.056 0.000 0.648 53 G HN 0.686 nan 8.290 nan 0.000 0.491 54 E N 0.169 120.301 120.200 -0.113 0.000 2.070 54 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 54 E C 2.204 178.590 176.600 -0.355 0.000 1.004 54 E CA 1.815 58.078 56.400 -0.227 0.000 0.805 54 E CB -0.210 29.321 29.700 -0.283 0.000 0.744 54 E HN 0.455 nan 8.360 nan 0.000 0.451 55 T N 0.540 114.920 114.554 -0.290 0.000 3.081 55 T HA 0.172 4.522 4.350 -0.000 0.000 0.255 55 T C 0.470 175.062 174.700 -0.180 0.000 1.113 55 T CA 0.329 62.314 62.100 -0.192 0.000 1.082 55 T CB 0.058 68.878 68.868 -0.080 0.000 0.939 55 T HN 0.210 nan 8.240 nan 0.000 0.506 56 A N 0.859 123.575 122.820 -0.173 0.000 2.600 56 A HA 0.379 4.699 4.320 -0.000 0.000 0.244 56 A C 1.589 179.014 177.584 -0.266 0.000 1.016 56 A CA 0.851 52.786 52.037 -0.170 0.000 0.778 56 A CB -0.752 18.166 19.000 -0.136 0.000 0.920 56 A HN 0.855 nan 8.150 nan 0.000 0.513 57 G N 0.885 109.556 108.800 -0.215 0.000 2.192 57 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.193 57 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.193 57 G C 0.113 174.876 174.900 -0.228 0.000 0.999 57 G CA -0.090 44.856 45.100 -0.257 0.000 0.659 57 G HN 1.521 nan 8.290 nan 0.000 0.503 58 V N 2.263 122.085 119.914 -0.154 0.000 2.287 58 V HA 0.433 4.553 4.120 -0.000 0.000 0.246 58 V C 0.876 176.953 176.094 -0.029 0.000 1.165 58 V CA -0.143 62.125 62.300 -0.054 0.000 1.088 58 V CB 0.718 32.555 31.823 0.024 0.000 1.242 58 V HN 0.256 nan 8.190 nan 0.000 0.497 59 V N 3.686 123.579 119.914 -0.036 0.000 2.966 59 V HA 0.212 4.332 4.120 -0.000 0.000 0.317 59 V C 1.239 177.333 176.094 0.000 0.000 1.070 59 V CA -0.411 61.875 62.300 -0.022 0.000 1.008 59 V CB 1.982 33.782 31.823 -0.038 0.000 1.070 59 V HN 0.726 nan 8.190 nan 0.000 0.457 60 Q N 1.241 121.043 119.800 0.004 0.000 2.096 60 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 60 Q C 1.283 177.291 176.000 0.014 0.000 0.982 60 Q CA 2.065 57.877 55.803 0.014 0.000 0.850 60 Q CB -0.160 28.584 28.738 0.011 0.000 0.901 60 Q HN 0.757 nan 8.270 nan 0.000 0.422 61 D N -0.174 120.228 120.400 0.003 0.000 2.325 61 D HA 0.012 4.652 4.640 -0.000 0.000 0.234 61 D C 1.204 177.505 176.300 0.002 0.000 1.122 61 D CA -0.006 53.995 54.000 0.003 0.000 0.850 61 D CB -0.078 40.719 40.800 -0.005 0.000 0.921 61 D HN 0.404 nan 8.370 nan 0.000 0.513 62 I N 0.239 120.813 120.570 0.006 0.000 2.700 62 I HA -0.154 4.016 4.170 -0.000 0.000 0.261 62 I C 1.884 178.015 176.117 0.023 0.000 1.219 62 I CA 0.944 62.248 61.300 0.008 0.000 1.463 62 I CB 0.265 38.279 38.000 0.023 0.000 1.092 62 I HN -0.038 nan 8.210 nan 0.000 0.452 63 G N -0.427 108.392 108.800 0.031 0.000 2.603 63 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 63 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 63 G C 1.485 176.398 174.900 0.022 0.000 1.140 63 G CA 0.572 45.694 45.100 0.036 0.000 0.800 63 G HN 0.535 nan 8.290 nan 0.000 0.533 64 S N 0.013 115.721 115.700 0.013 0.000 2.593 64 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 64 S C 0.465 175.064 174.600 -0.003 0.000 0.966 64 S CA -0.104 58.099 58.200 0.006 0.000 0.914 64 S CB 0.181 63.383 63.200 0.004 0.000 0.776 64 S HN 0.177 nan 8.310 nan 0.000 0.523 65 D N 3.563 123.958 120.400 -0.007 0.000 2.352 65 D HA 0.198 4.838 4.640 -0.000 0.000 0.245 65 D C -1.078 175.210 176.300 -0.020 0.000 1.224 65 D CA -2.182 51.806 54.000 -0.020 0.000 0.879 65 D CB 1.494 42.275 40.800 -0.031 0.000 1.057 65 D HN 0.111 nan 8.370 nan 0.000 0.491 66 P HA -0.135 nan 4.420 nan 0.000 0.222 66 P C 1.128 178.411 177.300 -0.029 0.000 1.147 66 P CA 0.998 64.087 63.100 -0.018 0.000 0.790 66 P CB 0.006 31.698 31.700 -0.014 0.000 0.780 67 T N -2.739 111.792 114.554 -0.038 0.000 3.023 67 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 67 T C 1.102 175.758 174.700 -0.074 0.000 1.093 67 T CA 0.088 62.159 62.100 -0.049 0.000 1.129 67 T CB -0.835 68.004 68.868 -0.049 0.000 0.899 67 T HN -0.025 nan 8.240 nan 0.000 0.491 68 L N 3.301 124.477 121.223 -0.079 0.000 2.426 68 L HA 0.329 4.669 4.340 -0.000 0.000 0.271 68 L C -1.809 174.955 176.870 -0.177 0.000 1.169 68 L CA -2.075 52.690 54.840 -0.125 0.000 0.836 68 L CB 0.241 42.255 42.059 -0.075 0.000 1.112 68 L HN 0.150 nan 8.230 nan 0.000 0.465 69 P HA 0.258 nan 4.420 nan 0.000 0.277 69 P C -1.241 175.905 177.300 -0.256 0.000 1.240 69 P CA -0.475 62.378 63.100 -0.412 0.000 0.798 69 P CB 0.942 32.114 31.700 -0.881 0.000 0.979 70 R N 0.683 121.217 120.500 0.056 0.000 2.670 70 R HA 0.645 4.985 4.340 -0.000 0.000 0.289 70 R C 0.029 176.553 176.300 0.374 0.000 0.965 70 R CA -0.686 55.544 56.100 0.216 0.000 0.899 70 R CB 1.991 32.366 30.300 0.126 0.000 1.173 70 R HN 0.655 nan 8.270 nan 0.000 0.456 71 S N -0.416 115.521 115.700 0.395 0.000 2.697 71 S HA 0.332 4.802 4.470 -0.000 0.000 0.289 71 S C -0.656 174.051 174.600 0.179 0.000 1.149 71 S CA -0.819 57.549 58.200 0.280 0.000 0.850 71 S CB 1.950 65.307 63.200 0.262 0.000 1.151 71 S HN 0.709 nan 8.310 nan 0.000 0.491 72 D N -0.335 120.122 120.400 0.096 0.000 2.788 72 D HA 0.237 4.877 4.640 -0.000 0.000 0.289 72 D C 0.370 176.675 176.300 0.009 0.000 1.340 72 D CA -0.519 53.518 54.000 0.061 0.000 0.831 72 D CB -0.089 40.739 40.800 0.047 0.000 1.103 72 D HN 0.399 nan 8.370 nan 0.000 0.476 73 R N 0.357 120.835 120.500 -0.036 0.000 3.064 73 R HA 0.276 4.616 4.340 -0.000 0.000 0.280 73 R C 0.155 176.407 176.300 -0.079 0.000 1.182 73 R CA -0.081 55.948 56.100 -0.119 0.000 1.155 73 R CB 0.530 30.641 30.300 -0.315 0.000 1.112 73 R HN 0.192 nan 8.270 nan 0.000 0.564 74 E N 0.475 120.582 120.200 -0.154 0.000 2.191 74 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 74 E C -0.985 175.351 176.600 -0.440 0.000 0.881 74 E CA -0.716 55.584 56.400 -0.167 0.000 0.757 74 E CB 0.969 30.623 29.700 -0.076 0.000 1.147 74 E HN 0.600 nan 8.360 nan 0.000 0.414 75 C N 3.724 122.709 119.300 -0.526 0.000 2.629 75 C HA 0.277 4.737 4.460 -0.000 0.000 0.410 75 C C -1.298 173.332 174.990 -0.600 0.000 1.339 75 C CA -1.539 56.914 59.018 -0.942 0.000 1.810 75 C CB -0.021 27.412 27.740 -0.512 0.000 2.549 75 C HN 0.665 nan 8.230 nan 0.000 0.589 76 P HA -0.138 nan 4.420 nan 0.000 0.225 76 P C 1.105 178.140 177.300 -0.441 0.000 1.141 76 P CA 1.538 64.437 63.100 -0.335 0.000 0.774 76 P CB 0.039 31.639 31.700 -0.168 0.000 0.760 77 K N -1.225 118.862 120.400 -0.521 0.000 2.323 77 K HA 0.069 4.389 4.320 -0.000 0.000 0.232 77 K C 1.831 178.087 176.600 -0.572 0.000 1.068 77 K CA 1.204 57.191 56.287 -0.500 0.000 0.892 77 K CB -0.691 31.538 32.500 -0.452 0.000 1.207 77 K HN 0.184 nan 8.250 nan 0.000 0.456 78 C N 0.773 119.842 119.300 -0.385 0.000 2.626 78 C HA 0.271 4.731 4.460 -0.000 0.000 0.266 78 C C 0.566 175.450 174.990 -0.176 0.000 1.317 78 C CA -0.387 58.490 59.018 -0.236 0.000 1.716 78 C CB -1.442 26.240 27.740 -0.096 0.000 1.819 78 C HN 0.536 nan 8.230 nan 0.000 0.578 79 H N 1.257 120.262 119.070 -0.108 0.000 3.141 79 H HA -0.193 4.363 4.556 -0.000 0.000 0.260 79 H C 0.943 176.226 175.328 -0.075 0.000 1.132 79 H CA 1.390 57.373 56.048 -0.110 0.000 1.171 79 H CB -2.131 27.579 29.762 -0.086 0.000 1.274 79 H HN 0.848 nan 8.280 nan 0.000 0.329 80 S N 0.488 116.193 115.700 0.009 0.000 2.587 80 S HA 0.314 4.784 4.470 -0.000 0.000 0.260 80 S C 1.326 175.944 174.600 0.030 0.000 1.353 80 S CA -0.334 57.883 58.200 0.028 0.000 0.995 80 S CB 1.640 64.859 63.200 0.032 0.000 0.912 80 S HN 0.311 nan 8.310 nan 0.000 0.568 81 R N 0.031 120.558 120.500 0.044 0.000 2.543 81 R HA 0.266 4.606 4.340 -0.000 0.000 0.323 81 R C -0.513 175.838 176.300 0.084 0.000 1.002 81 R CA -0.054 56.077 56.100 0.052 0.000 1.106 81 R CB 0.087 30.408 30.300 0.036 0.000 1.280 81 R HN 0.702 nan 8.270 nan 0.000 0.549 82 E N 2.257 122.514 120.200 0.096 0.000 1.993 82 E HA 0.200 4.550 4.350 -0.000 0.000 0.271 82 E C -0.467 176.228 176.600 0.158 0.000 1.008 82 E CA -0.121 56.346 56.400 0.111 0.000 0.814 82 E CB 0.753 30.505 29.700 0.087 0.000 1.098 82 E HN 0.078 nan 8.360 nan 0.000 0.407 83 N N 1.203 120.021 118.700 0.197 0.000 2.362 83 N HA 0.430 5.170 4.740 -0.000 0.000 0.299 83 N C -1.049 174.611 175.510 0.250 0.000 1.170 83 N CA -0.611 52.596 53.050 0.262 0.000 0.825 83 N CB 2.636 41.343 38.487 0.367 0.000 1.299 83 N HN 0.117 nan 8.380 nan 0.000 0.502 84 V N 1.980 122.029 119.914 0.225 0.000 2.638 84 V HA 0.679 4.798 4.120 -0.000 0.000 0.306 84 V C -1.594 174.567 176.094 0.112 0.000 1.052 84 V CA -0.672 61.715 62.300 0.145 0.000 0.885 84 V CB 1.070 32.952 31.823 0.100 0.000 0.999 84 V HN 0.642 nan 8.190 nan 0.000 0.424 85 F N 5.994 125.859 119.950 -0.141 0.000 2.588 85 F HA 0.968 5.495 4.527 -0.000 0.000 0.314 85 F C -1.297 174.308 175.800 -0.325 0.000 1.069 85 F CA -1.280 56.410 58.000 -0.517 0.000 0.931 85 F CB 1.721 40.121 39.000 -1.001 0.000 1.260 85 F HN 0.478 nan 8.300 nan 0.000 0.465 86 F N -0.533 119.339 119.950 -0.132 0.000 2.664 86 F HA 0.673 5.200 4.527 -0.000 0.000 0.317 86 F C -0.798 175.035 175.800 0.055 0.000 1.108 86 F CA -1.321 56.615 58.000 -0.107 0.000 0.957 86 F CB 1.238 40.173 39.000 -0.108 0.000 1.365 86 F HN 0.752 nan 8.300 nan 0.000 0.475 87 Q N 0.171 120.149 119.800 0.296 0.000 2.171 87 Q HA 0.393 4.733 4.340 -0.000 0.000 0.217 87 Q C -0.176 176.078 176.000 0.424 0.000 0.995 87 Q CA -0.969 55.001 55.803 0.279 0.000 0.979 87 Q CB 1.507 30.341 28.738 0.161 0.000 1.152 87 Q HN 0.849 nan 8.270 nan 0.000 0.525 88 S N 0.673 116.599 115.700 0.377 0.000 2.546 88 S HA -0.061 4.409 4.470 -0.000 0.000 0.290 88 S C 0.659 175.329 174.600 0.116 0.000 1.262 88 S CA -0.159 58.200 58.200 0.264 0.000 1.083 88 S CB 0.363 63.717 63.200 0.257 0.000 0.859 88 S HN 0.500 nan 8.310 nan 0.000 0.495 89 Q N 2.984 122.796 119.800 0.020 0.000 2.436 89 Q HA 0.050 4.390 4.340 -0.000 0.000 0.209 89 Q C 0.581 176.561 176.000 -0.033 0.000 0.965 89 Q CA 0.719 56.495 55.803 -0.046 0.000 0.910 89 Q CB -0.110 28.538 28.738 -0.151 0.000 0.980 89 Q HN 0.760 nan 8.270 nan 0.000 0.491 90 Q N 0.639 120.432 119.800 -0.013 0.000 2.474 90 Q HA 0.074 4.414 4.340 -0.000 0.000 0.256 90 Q C 0.065 176.069 176.000 0.007 0.000 1.048 90 Q CA 0.288 56.089 55.803 -0.004 0.000 0.922 90 Q CB 0.624 29.368 28.738 0.011 0.000 1.288 90 Q HN -0.152 nan 8.270 nan 0.000 0.484 91 R N 2.189 122.691 120.500 0.004 0.000 3.026 91 R HA 0.302 4.642 4.340 -0.000 0.000 0.317 91 R C -0.604 175.703 176.300 0.012 0.000 1.278 91 R CA -0.117 55.988 56.100 0.007 0.000 1.407 91 R CB 0.185 30.485 30.300 -0.001 0.000 1.368 91 R HN 0.493 nan 8.270 nan 0.000 0.612 92 R N -0.065 120.446 120.500 0.018 0.000 2.758 92 R HA 0.374 4.714 4.340 -0.000 0.000 0.265 92 R C 0.861 177.173 176.300 0.020 0.000 1.016 92 R CA -0.680 55.431 56.100 0.018 0.000 1.040 92 R CB 1.693 32.004 30.300 0.019 0.000 1.152 92 R HN 0.015 nan 8.270 nan 0.000 0.503 93 K N 0.630 121.040 120.400 0.018 0.000 2.137 93 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 93 K C 0.413 177.025 176.600 0.020 0.000 1.052 93 K CA 1.045 57.343 56.287 0.018 0.000 0.961 93 K CB 0.178 32.686 32.500 0.014 0.000 0.741 93 K HN 0.627 nan 8.250 nan 0.000 0.452 94 D N 1.714 122.125 120.400 0.019 0.000 3.008 94 D HA -0.006 4.634 4.640 -0.000 0.000 0.242 94 D C -0.456 175.860 176.300 0.027 0.000 1.222 94 D CA 0.205 54.217 54.000 0.019 0.000 0.883 94 D CB -0.019 40.790 40.800 0.014 0.000 1.110 94 D HN -0.116 nan 8.370 nan 0.000 0.455 95 T N 0.161 114.736 114.554 0.034 0.000 2.952 95 T HA 0.400 4.750 4.350 -0.000 0.000 0.286 95 T C 0.594 175.324 174.700 0.051 0.000 1.024 95 T CA -0.625 61.505 62.100 0.050 0.000 1.029 95 T CB 1.836 70.740 68.868 0.061 0.000 1.094 95 T HN 0.331 nan 8.240 nan 0.000 0.515 96 S N 0.619 116.357 115.700 0.064 0.000 2.694 96 S HA 0.500 4.970 4.470 -0.000 0.000 0.278 96 S C 0.424 175.058 174.600 0.056 0.000 1.152 96 S CA -0.861 57.369 58.200 0.050 0.000 1.010 96 S CB 0.550 63.775 63.200 0.042 0.000 1.104 96 S HN 0.637 nan 8.310 nan 0.000 0.547 97 M N 0.984 120.603 119.600 0.033 0.000 2.673 97 M HA 0.313 4.793 4.480 -0.000 0.000 0.334 97 M C -0.369 175.927 176.300 -0.006 0.000 1.211 97 M CA -0.226 55.092 55.300 0.030 0.000 0.962 97 M CB 0.893 33.506 32.600 0.022 0.000 1.343 97 M HN 0.413 nan 8.290 nan 0.000 0.511 98 V N 1.869 121.765 119.914 -0.031 0.000 2.999 98 V HA 0.108 4.228 4.120 -0.000 0.000 0.307 98 V C 0.149 176.097 176.094 -0.245 0.000 1.084 98 V CA 0.333 62.542 62.300 -0.152 0.000 1.155 98 V CB 0.848 32.547 31.823 -0.206 0.000 0.975 98 V HN 0.335 nan 8.190 nan 0.000 0.490 99 L N 5.028 126.016 121.223 -0.392 0.000 2.325 99 L HA 0.555 4.895 4.340 -0.000 0.000 0.278 99 L C -1.086 175.258 176.870 -0.877 0.000 1.023 99 L CA -0.363 54.162 54.840 -0.524 0.000 0.811 99 L CB 1.507 43.178 42.059 -0.646 0.000 1.249 99 L HN 0.453 nan 8.230 nan 0.000 0.431 100 F N 1.652 121.140 119.950 -0.771 0.000 2.449 100 F HA 0.508 5.035 4.527 -0.000 0.000 0.342 100 F C -0.198 174.895 175.800 -1.179 0.000 1.127 100 F CA -0.436 57.064 58.000 -0.833 0.000 0.975 100 F CB 1.224 39.778 39.000 -0.744 0.000 1.146 100 F HN 0.114 nan 8.300 nan 0.000 0.444 101 F N 1.861 121.324 119.950 -0.812 0.000 2.440 101 F HA 0.739 5.266 4.527 -0.000 0.000 0.328 101 F C -0.172 175.198 175.800 -0.717 0.000 1.070 101 F CA -1.324 56.153 58.000 -0.872 0.000 1.011 101 F CB 1.307 39.438 39.000 -1.448 0.000 1.226 101 F HN -0.029 nan 8.300 nan 0.000 0.491 102 V N 1.375 121.210 119.914 -0.131 0.000 2.447 102 V HA 0.160 4.280 4.120 -0.000 0.000 0.292 102 V C -0.563 175.639 176.094 0.180 0.000 1.021 102 V CA -1.155 61.169 62.300 0.039 0.000 0.850 102 V CB 1.465 33.357 31.823 0.116 0.000 1.005 102 V HN 1.002 nan 8.190 nan 0.000 0.426 103 C N 6.218 125.696 119.300 0.298 0.000 2.638 103 C HA 0.217 4.677 4.460 -0.000 0.000 0.410 103 C C 1.762 176.857 174.990 0.175 0.000 1.404 103 C CA -0.009 59.182 59.018 0.288 0.000 1.651 103 C CB -1.103 26.802 27.740 0.275 0.000 2.495 103 C HN 0.912 nan 8.230 nan 0.000 0.606 104 L N 4.937 126.247 121.223 0.146 0.000 2.554 104 L HA 0.024 4.364 4.340 -0.000 0.000 0.226 104 L C 2.261 179.181 176.870 0.084 0.000 1.137 104 L CA 0.574 55.477 54.840 0.106 0.000 0.863 104 L CB -0.255 41.862 42.059 0.096 0.000 0.985 104 L HN 0.815 nan 8.230 nan 0.000 0.451 105 S N -0.676 115.075 115.700 0.086 0.000 2.468 105 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 105 S C 1.470 176.104 174.600 0.057 0.000 1.051 105 S CA 0.654 58.891 58.200 0.061 0.000 0.943 105 S CB 0.161 63.391 63.200 0.050 0.000 0.810 105 S HN 0.690 nan 8.310 nan 0.000 0.509 106 C N 1.241 120.586 119.300 0.076 0.000 3.657 106 C HA 0.574 5.034 4.460 -0.000 0.000 0.291 106 C C 1.072 176.127 174.990 0.109 0.000 1.572 106 C CA -0.263 58.798 59.018 0.072 0.000 1.818 106 C CB -0.778 26.990 27.740 0.047 0.000 2.903 106 C HN 0.638 nan 8.230 nan 0.000 0.632 107 S N -0.395 115.380 115.700 0.125 0.000 3.521 107 S HA -0.335 4.135 4.470 -0.000 0.000 0.328 107 S C -0.187 174.516 174.600 0.171 0.000 1.165 107 S CA 1.431 59.709 58.200 0.131 0.000 0.941 107 S CB -3.062 60.195 63.200 0.095 0.000 0.951 107 S HN 1.280 nan 8.310 nan 0.000 0.539 108 H N 1.452 120.591 119.070 0.116 0.000 2.722 108 H HA 0.634 5.190 4.556 -0.000 0.000 0.328 108 H C 0.340 175.792 175.328 0.207 0.000 1.067 108 H CA -0.195 55.931 56.048 0.130 0.000 1.447 108 H CB 0.336 30.151 29.762 0.089 0.000 1.469 108 H HN 0.524 nan 8.280 nan 0.000 0.544 109 I N 7.945 128.235 120.570 -0.467 0.000 2.304 109 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 109 I C -0.508 175.157 176.117 -0.752 0.000 1.018 109 I CA -0.437 60.584 61.300 -0.465 0.000 1.260 109 I CB -0.052 37.746 38.000 -0.337 0.000 1.390 109 I HN 0.442 nan 8.210 nan 0.000 0.475 110 F N 2.746 122.349 119.950 -0.578 0.000 2.611 110 F HA 0.843 5.370 4.527 -0.000 0.000 0.324 110 F C -0.185 175.486 175.800 -0.216 0.000 1.061 110 F CA -0.761 56.962 58.000 -0.462 0.000 0.954 110 F CB 1.317 40.190 39.000 -0.212 0.000 1.301 110 F HN 0.139 nan 8.300 nan 0.000 0.482 111 T N -0.420 114.128 114.554 -0.009 0.000 2.926 111 T HA 0.335 4.685 4.350 -0.000 0.000 0.289 111 T C 0.425 175.167 174.700 0.070 0.000 1.054 111 T CA -0.252 61.793 62.100 -0.091 0.000 1.015 111 T CB 1.622 70.425 68.868 -0.108 0.000 1.167 111 T HN 0.776 nan 8.240 nan 0.000 0.526 112 S N -0.778 114.917 115.700 -0.009 0.000 2.540 112 S HA 0.124 4.594 4.470 -0.000 0.000 0.218 112 S C 0.291 174.875 174.600 -0.027 0.000 0.977 112 S CA -0.314 57.912 58.200 0.044 0.000 0.918 112 S CB -0.182 63.060 63.200 0.071 0.000 0.806 112 S HN 0.636 nan 8.310 nan 0.000 0.496 113 D N 2.604 122.962 120.400 -0.071 0.000 2.349 113 D HA 0.092 4.732 4.640 -0.000 0.000 0.266 113 D C 0.609 176.911 176.300 0.004 0.000 1.293 113 D CA 0.307 54.279 54.000 -0.046 0.000 0.926 113 D CB 0.546 41.314 40.800 -0.053 0.000 1.090 113 D HN 0.335 nan 8.370 nan 0.000 0.502 114 Q N 2.466 122.267 119.800 0.001 0.000 2.431 114 Q HA 0.017 4.357 4.340 -0.000 0.000 0.210 114 Q C 0.376 176.384 176.000 0.013 0.000 0.958 114 Q CA 0.564 56.373 55.803 0.011 0.000 0.957 114 Q CB 0.370 29.110 28.738 0.004 0.000 1.007 114 Q HN 0.353 nan 8.270 nan 0.000 0.511 115 K N 0.357 120.765 120.400 0.013 0.000 2.758 115 K HA 0.153 4.473 4.320 -0.000 0.000 0.208 115 K C -0.656 175.954 176.600 0.017 0.000 1.091 115 K CA -0.328 55.967 56.287 0.012 0.000 1.059 115 K CB 0.588 33.093 32.500 0.007 0.000 0.801 115 K HN 0.096 nan 8.250 nan 0.000 0.470 116 N N 2.411 121.131 118.700 0.033 0.000 2.182 116 N HA -0.129 4.611 4.740 -0.000 0.000 0.283 116 N C 0.696 176.207 175.510 0.002 0.000 1.380 116 N CA 0.795 53.871 53.050 0.043 0.000 0.874 116 N CB 0.686 39.230 38.487 0.096 0.000 1.190 116 N HN 0.124 nan 8.380 nan 0.000 0.494 117 K N 2.502 122.884 120.400 -0.030 0.000 2.358 117 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 117 K C 0.018 176.564 176.600 -0.089 0.000 1.030 117 K CA 0.284 56.545 56.287 -0.043 0.000 1.097 117 K CB 0.563 33.047 32.500 -0.027 0.000 0.862 117 K HN 0.384 nan 8.250 nan 0.000 0.534 118 R N -1.667 118.725 120.500 -0.180 0.000 2.888 118 R HA 0.362 4.702 4.340 -0.000 0.000 0.266 118 R C -0.058 176.029 176.300 -0.355 0.000 1.020 118 R CA -0.502 55.437 56.100 -0.268 0.000 0.963 118 R CB 1.687 31.783 30.300 -0.340 0.000 1.197 118 R HN -0.133 nan 8.270 nan 0.000 0.481 119 T N 0.146 114.555 114.554 -0.240 0.000 3.018 119 T HA 0.027 4.377 4.350 -0.000 0.000 0.246 119 T C 1.261 175.979 174.700 0.030 0.000 1.026 119 T CA 0.612 62.664 62.100 -0.079 0.000 1.081 119 T CB 0.383 69.259 68.868 0.014 0.000 0.970 119 T HN 0.446 nan 8.240 nan 0.000 0.475 120 Q N -0.322 119.463 119.800 -0.025 0.000 2.373 120 Q HA 0.271 4.611 4.340 -0.000 0.000 0.210 120 Q C 0.172 176.368 176.000 0.328 0.000 0.913 120 Q CA 0.143 56.048 55.803 0.170 0.000 0.911 120 Q CB 0.222 29.019 28.738 0.098 0.000 1.040 120 Q HN 0.431 nan 8.270 nan 0.000 0.521 121 F N -0.008 119.995 119.950 0.089 0.000 2.748 121 F HA -0.304 4.223 4.527 -0.000 0.000 0.370 121 F C 0.690 176.507 175.800 0.029 0.000 0.620 121 F CA 0.616 58.668 58.000 0.087 0.000 1.233 121 F CB -2.263 36.810 39.000 0.121 0.000 1.708 121 F HN -0.002 nan 8.300 nan 0.000 0.298 122 S N 0.000 115.782 115.700 0.136 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 122 S CA 0.000 58.247 58.200 0.078 0.000 1.107 122 S CB 0.000 63.242 63.200 0.069 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517