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 2x9s_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.636 174.700 -0.106 0.000 1.109 3 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 3 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 4 A N -0.058 122.651 122.820 -0.185 0.000 2.617 4 A HA -0.260 4.060 4.320 -0.000 0.000 0.236 4 A C 1.085 178.377 177.584 -0.486 0.000 0.551 4 A CA 2.175 53.981 52.037 -0.385 0.000 1.144 4 A CB -2.775 15.879 19.000 -0.576 0.000 1.384 4 A HN 1.466 nan 8.150 nan 0.000 0.694 5 Y N 0.293 120.546 120.300 -0.079 0.000 2.457 5 Y HA 0.217 4.767 4.550 0.000 0.000 0.263 5 Y C 1.699 177.574 175.900 -0.043 0.000 1.164 5 Y CA 0.421 58.474 58.100 -0.079 0.000 1.274 5 Y CB 0.376 38.791 38.460 -0.075 0.000 1.097 5 Y HN 0.414 nan 8.280 nan 0.000 0.523 6 D N -0.605 119.818 120.400 0.039 0.000 2.354 6 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 6 D C 1.920 178.224 176.300 0.007 0.000 1.015 6 D CA 0.600 54.605 54.000 0.009 0.000 0.867 6 D CB 0.598 41.375 40.800 -0.037 0.000 0.933 6 D HN 0.207 nan 8.370 nan 0.000 0.520 7 V N 1.104 121.022 119.914 0.006 0.000 2.256 7 V HA -0.092 4.028 4.120 -0.000 0.000 0.240 7 V C 0.988 177.131 176.094 0.082 0.000 1.036 7 V CA 0.665 62.994 62.300 0.048 0.000 1.008 7 V CB -0.066 31.744 31.823 -0.021 0.000 0.648 7 V HN 0.004 nan 8.190 nan 0.000 0.453 8 I N 0.831 121.419 120.570 0.030 0.000 2.452 8 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 8 I C 0.830 177.045 176.117 0.164 0.000 1.079 8 I CA 0.731 62.072 61.300 0.068 0.000 1.387 8 I CB 0.283 38.251 38.000 -0.054 0.000 1.404 8 I HN 0.090 nan 8.210 nan 0.000 0.522 9 L N 4.928 126.299 121.223 0.248 0.000 2.327 9 L HA 0.505 4.845 4.340 -0.000 0.000 0.192 9 L C 1.058 178.104 176.870 0.294 0.000 1.158 9 L CA 0.342 55.331 54.840 0.248 0.000 0.813 9 L CB -0.453 41.755 42.059 0.249 0.000 1.021 9 L HN 0.695 nan 8.230 nan 0.000 0.481 10 A N -0.667 122.396 122.820 0.404 0.000 0.000 10 A HA 0.820 5.140 4.320 -0.000 0.000 0.000 10 A C -2.643 175.226 177.584 0.474 0.000 0.000 10 A CA -1.202 51.082 52.037 0.412 0.000 0.000 10 A CB 1.245 20.489 19.000 0.406 0.000 0.000 10 A HN -0.006 nan 8.150 nan 0.000 0.000 11 P HA 0.462 nan 4.420 nan 0.000 0.290 11 P C 1.064 178.344 177.300 -0.033 0.000 1.302 11 P CA 0.250 63.441 63.100 0.152 0.000 0.893 11 P CB 1.256 33.043 31.700 0.144 0.000 1.272 12 V N -0.551 119.208 119.914 -0.259 0.000 2.315 12 V HA -0.314 3.806 4.120 -0.000 0.000 0.237 12 V C 1.278 177.222 176.094 -0.251 0.000 0.979 12 V CA 1.898 63.980 62.300 -0.363 0.000 1.057 12 V CB -2.519 29.123 31.823 -0.303 0.000 0.710 12 V HN 0.600 nan 8.190 nan 0.000 0.515 13 L N 0.577 121.660 121.223 -0.233 0.000 3.223 13 L HA -0.041 4.299 4.340 -0.000 0.000 0.573 13 L C -0.169 176.528 176.870 -0.288 0.000 1.328 13 L CA 0.373 55.128 54.840 -0.142 0.000 0.992 13 L CB -2.027 40.092 42.059 0.100 0.000 1.794 13 L HN 1.361 nan 8.230 nan 0.000 0.823 14 S N -3.471 111.795 115.700 -0.723 0.000 2.586 14 S HA 0.508 4.978 4.470 -0.000 0.000 0.277 14 S C 0.394 174.583 174.600 -0.685 0.000 1.131 14 S CA -0.712 57.195 58.200 -0.488 0.000 0.848 14 S CB 1.792 64.813 63.200 -0.299 0.000 1.091 14 S HN 0.088 nan 8.310 nan 0.000 0.453 15 E N 1.642 121.650 120.200 -0.320 0.000 2.086 15 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 15 E C 1.714 178.147 176.600 -0.278 0.000 1.012 15 E CA 2.104 58.381 56.400 -0.206 0.000 0.812 15 E CB -0.254 29.392 29.700 -0.090 0.000 0.743 15 E HN 0.727 nan 8.360 nan 0.000 0.453 16 K N -0.222 120.017 120.400 -0.268 0.000 2.103 16 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 16 K C 1.965 178.359 176.600 -0.343 0.000 1.048 16 K CA 1.292 57.432 56.287 -0.246 0.000 0.930 16 K CB -0.160 32.223 32.500 -0.195 0.000 0.716 16 K HN 0.144 nan 8.250 nan 0.000 0.444 17 A N 0.595 123.113 122.820 -0.504 0.000 1.841 17 A HA -0.188 4.133 4.320 -0.000 0.000 0.216 17 A C 1.959 179.094 177.584 -0.749 0.000 1.199 17 A CA 1.670 53.346 52.037 -0.601 0.000 0.621 17 A CB -1.102 17.453 19.000 -0.741 0.000 0.835 17 A HN 0.396 nan 8.150 nan 0.000 0.445 18 Y N -0.076 119.748 120.300 -0.793 0.000 2.081 18 Y HA -0.138 4.412 4.550 0.000 0.000 0.280 18 Y C 2.983 178.411 175.900 -0.787 0.000 1.163 18 Y CA 0.339 57.698 58.100 -1.235 0.000 1.135 18 Y CB -1.483 36.556 38.460 -0.702 0.000 0.970 18 Y HN 0.327 nan 8.280 nan 0.000 0.498 19 A N 0.343 122.992 122.820 -0.285 0.000 2.067 19 A HA -0.248 4.072 4.320 -0.000 0.000 0.224 19 A C 2.514 179.999 177.584 -0.165 0.000 1.172 19 A CA 2.078 54.008 52.037 -0.179 0.000 0.662 19 A CB -1.463 17.449 19.000 -0.147 0.000 0.814 19 A HN 0.531 nan 8.150 nan 0.000 0.468 20 G N -2.716 105.951 108.800 -0.222 0.000 2.939 20 G HA2 0.160 4.120 3.960 -0.000 0.000 0.210 20 G HA3 0.160 4.120 3.960 -0.000 0.000 0.210 20 G C 1.215 176.079 174.900 -0.061 0.000 1.160 20 G CA 0.249 45.270 45.100 -0.133 0.000 0.770 20 G HN 0.565 nan 8.290 nan 0.000 0.543 21 F N 1.361 121.134 119.950 -0.294 0.000 2.269 21 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 21 F C 3.055 178.710 175.800 -0.240 0.000 1.082 21 F CA 0.215 57.962 58.000 -0.421 0.000 1.360 21 F CB 0.115 38.960 39.000 -0.258 0.000 1.041 21 F HN 0.274 nan 8.300 nan 0.000 0.512 22 A N 0.370 123.217 122.820 0.046 0.000 1.873 22 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 22 A C 1.113 178.698 177.584 0.002 0.000 1.193 22 A CA 1.302 53.351 52.037 0.019 0.000 0.629 22 A CB -0.732 18.268 19.000 -0.001 0.000 0.826 22 A HN 0.353 nan 8.150 nan 0.000 0.447 23 E N -1.639 118.550 120.200 -0.019 0.000 2.602 23 E HA 0.419 4.769 4.350 -0.000 0.000 0.255 23 E C 0.550 177.134 176.600 -0.027 0.000 1.268 23 E CA -0.174 56.219 56.400 -0.012 0.000 1.007 23 E CB 0.213 29.903 29.700 -0.017 0.000 1.208 23 E HN 0.268 nan 8.360 nan 0.000 0.584 24 G N 1.147 109.956 108.800 0.016 0.000 3.455 24 G HA2 0.026 3.986 3.960 -0.000 0.000 0.250 24 G HA3 0.026 3.986 3.960 -0.000 0.000 0.250 24 G C -0.259 174.669 174.900 0.047 0.000 1.071 24 G CA -0.040 45.106 45.100 0.076 0.000 1.812 24 G HN 0.117 nan 8.290 nan 0.000 0.643 25 K N 1.331 121.639 120.400 -0.152 0.000 2.464 25 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 25 K C -1.366 175.091 176.600 -0.238 0.000 1.000 25 K CA -0.525 55.698 56.287 -0.106 0.000 0.951 25 K CB 1.409 33.871 32.500 -0.062 0.000 1.183 25 K HN 0.280 nan 8.250 nan 0.000 0.445 26 Y N 0.424 120.753 120.300 0.048 0.000 2.377 26 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 26 Y C 0.810 176.593 175.900 -0.195 0.000 1.011 26 Y CA -0.857 57.204 58.100 -0.065 0.000 1.093 26 Y CB 2.086 40.404 38.460 -0.237 0.000 1.201 26 Y HN 0.398 nan 8.280 nan 0.000 0.455 27 T N 1.754 116.138 114.554 -0.283 0.000 2.824 27 T HA 0.782 5.132 4.350 -0.000 0.000 0.282 27 T C -1.195 173.156 174.700 -0.582 0.000 0.993 27 T CA -0.544 61.371 62.100 -0.309 0.000 0.967 27 T CB 0.281 68.985 68.868 -0.274 0.000 0.960 27 T HN 0.314 nan 8.240 nan 0.000 0.441 28 F N 1.496 121.401 119.950 -0.074 0.000 2.579 28 F HA 0.655 5.182 4.527 -0.000 0.000 0.324 28 F C -0.268 175.494 175.800 -0.063 0.000 1.058 28 F CA -1.474 56.500 58.000 -0.044 0.000 0.944 28 F CB 1.393 40.454 39.000 0.103 0.000 1.245 28 F HN 0.587 nan 8.300 nan 0.000 0.477 29 W N 2.068 123.535 121.300 0.278 0.000 2.315 29 W HA 0.599 5.259 4.660 -0.000 0.000 0.316 29 W C -0.556 176.081 176.519 0.196 0.000 1.211 29 W CA -0.647 56.805 57.345 0.179 0.000 1.201 29 W CB 1.409 30.955 29.460 0.143 0.000 1.184 29 W HN 0.375 nan 8.180 nan 0.000 0.544 30 V N 0.272 120.448 119.914 0.437 0.000 3.130 30 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 30 V C -0.594 175.656 176.094 0.259 0.000 1.158 30 V CA -1.361 61.115 62.300 0.293 0.000 1.029 30 V CB 1.454 33.402 31.823 0.208 0.000 1.057 30 V HN 0.522 nan 8.190 nan 0.000 0.436 31 H N 5.352 124.496 119.070 0.123 0.000 3.226 31 H HA 0.260 4.816 4.556 0.000 0.000 0.260 31 H C -1.409 173.979 175.328 0.101 0.000 0.967 31 H CA -0.870 55.235 56.048 0.095 0.000 1.435 31 H CB 0.891 30.692 29.762 0.064 0.000 1.533 31 H HN 0.559 nan 8.280 nan 0.000 0.525 32 P HA -0.293 nan 4.420 nan 0.000 0.219 32 P C 0.678 177.907 177.300 -0.118 0.000 1.151 32 P CA 1.488 64.561 63.100 -0.046 0.000 0.850 32 P CB 0.390 32.111 31.700 0.034 0.000 0.784 33 K N -0.872 119.253 120.400 -0.458 0.000 2.444 33 K HA 0.208 4.528 4.320 -0.000 0.000 0.193 33 K C 1.118 177.645 176.600 -0.121 0.000 1.024 33 K CA -0.039 56.096 56.287 -0.254 0.000 1.077 33 K CB -0.113 32.219 32.500 -0.280 0.000 0.833 33 K HN 0.111 nan 8.250 nan 0.000 0.517 34 A N 1.728 124.484 122.820 -0.108 0.000 2.511 34 A HA 0.141 4.461 4.320 -0.000 0.000 0.242 34 A C 0.219 177.797 177.584 -0.010 0.000 1.069 34 A CA 0.296 52.331 52.037 -0.003 0.000 0.763 34 A CB 0.076 19.099 19.000 0.039 0.000 1.001 34 A HN 0.117 nan 8.150 nan 0.000 0.498 35 T N 2.664 117.219 114.554 0.002 0.000 2.918 35 T HA 0.225 4.575 4.350 -0.000 0.000 0.283 35 T C 1.370 176.068 174.700 -0.003 0.000 1.001 35 T CA -0.733 61.366 62.100 -0.002 0.000 1.041 35 T CB 1.100 69.969 68.868 0.002 0.000 1.028 35 T HN 0.643 nan 8.240 nan 0.000 0.511 36 K N 1.301 121.699 120.400 -0.004 0.000 2.113 36 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 36 K C 2.289 178.891 176.600 0.002 0.000 1.047 36 K CA 1.606 57.894 56.287 0.001 0.000 0.928 36 K CB -0.651 31.850 32.500 0.002 0.000 0.716 36 K HN 0.551 nan 8.250 nan 0.000 0.446 37 T N 1.410 115.964 114.554 -0.001 0.000 2.737 37 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 37 T C 1.766 176.458 174.700 -0.014 0.000 1.038 37 T CA 1.209 63.306 62.100 -0.006 0.000 1.144 37 T CB -0.067 68.798 68.868 -0.006 0.000 0.866 37 T HN 0.353 nan 8.240 nan 0.000 0.434 38 E N 0.694 120.887 120.200 -0.013 0.000 2.070 38 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 38 E C 2.272 178.852 176.600 -0.034 0.000 1.004 38 E CA 1.114 57.500 56.400 -0.022 0.000 0.805 38 E CB -0.255 29.442 29.700 -0.006 0.000 0.744 38 E HN 0.398 nan 8.360 nan 0.000 0.451 39 I N 1.651 122.211 120.570 -0.018 0.000 2.127 39 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 39 I C 2.502 178.599 176.117 -0.034 0.000 1.075 39 I CA 1.497 62.785 61.300 -0.020 0.000 1.334 39 I CB -1.348 36.660 38.000 0.014 0.000 1.040 39 I HN 0.137 nan 8.210 nan 0.000 0.405 40 K N 1.867 122.259 120.400 -0.014 0.000 1.975 40 K HA -0.270 4.050 4.320 -0.000 0.000 0.225 40 K C 1.855 178.432 176.600 -0.038 0.000 1.050 40 K CA 2.627 58.907 56.287 -0.010 0.000 0.992 40 K CB -0.448 32.050 32.500 -0.003 0.000 0.738 40 K HN 0.365 nan 8.250 nan 0.000 0.446 41 N N 0.078 118.750 118.700 -0.046 0.000 2.182 41 N HA -0.242 4.498 4.740 -0.000 0.000 0.192 41 N C 1.778 177.219 175.510 -0.115 0.000 1.007 41 N CA 1.103 54.112 53.050 -0.069 0.000 0.873 41 N CB -0.206 38.242 38.487 -0.065 0.000 0.998 41 N HN 0.413 nan 8.380 nan 0.000 0.436 42 A N 0.598 123.338 122.820 -0.134 0.000 1.872 42 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 42 A C 2.363 179.799 177.584 -0.248 0.000 1.187 42 A CA 0.887 52.796 52.037 -0.214 0.000 0.614 42 A CB -0.511 18.372 19.000 -0.194 0.000 0.826 42 A HN 0.098 nan 8.150 nan 0.000 0.442 43 V N 0.424 120.237 119.914 -0.169 0.000 2.626 43 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 43 V C 2.312 178.367 176.094 -0.066 0.000 1.067 43 V CA 2.056 64.285 62.300 -0.118 0.000 1.081 43 V CB -0.843 30.963 31.823 -0.029 0.000 0.686 43 V HN 0.597 nan 8.190 nan 0.000 0.468 44 E N 0.735 120.891 120.200 -0.074 0.000 2.015 44 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 44 E C 2.303 178.843 176.600 -0.100 0.000 0.991 44 E CA 1.832 58.202 56.400 -0.051 0.000 0.802 44 E CB -0.395 29.281 29.700 -0.041 0.000 0.759 44 E HN 0.744 nan 8.360 nan 0.000 0.447 45 T N -1.455 113.008 114.554 -0.151 0.000 3.155 45 T HA 0.107 4.457 4.350 -0.000 0.000 0.264 45 T C 1.531 176.096 174.700 -0.226 0.000 1.160 45 T CA 0.802 62.802 62.100 -0.166 0.000 1.075 45 T CB 0.190 68.947 68.868 -0.186 0.000 0.921 45 T HN 0.134 nan 8.240 nan 0.000 0.533 46 A N 0.232 122.825 122.820 -0.379 0.000 2.108 46 A HA 0.569 4.889 4.320 -0.000 0.000 0.206 46 A C 0.973 178.062 177.584 -0.825 0.000 1.212 46 A CA -0.257 51.403 52.037 -0.629 0.000 0.843 46 A CB 0.191 18.588 19.000 -1.005 0.000 0.902 46 A HN 0.551 nan 8.150 nan 0.000 0.477 47 F N 0.061 119.983 119.950 -0.046 0.000 2.733 47 F HA 0.297 4.824 4.527 -0.000 0.000 0.380 47 F C 0.119 175.883 175.800 -0.059 0.000 1.324 47 F CA -0.799 57.167 58.000 -0.057 0.000 1.178 47 F CB 0.220 39.162 39.000 -0.096 0.000 1.093 47 F HN -0.100 nan 8.300 nan 0.000 0.512 48 K N 1.850 122.271 120.400 0.036 0.000 4.007 48 K HA -0.173 4.147 4.320 -0.000 0.000 0.273 48 K C 0.054 176.672 176.600 0.030 0.000 0.767 48 K CA 0.402 56.699 56.287 0.017 0.000 0.596 48 K CB -1.233 31.273 32.500 0.010 0.000 1.875 48 K HN 0.386 nan 8.250 nan 0.000 0.423 49 V N -2.777 117.160 119.914 0.038 0.000 3.229 49 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 49 V C 0.074 176.181 176.094 0.023 0.000 1.206 49 V CA -1.183 61.134 62.300 0.028 0.000 1.051 49 V CB 2.014 33.851 31.823 0.023 0.000 1.183 49 V HN -0.019 nan 8.190 nan 0.000 0.466 50 K N 1.560 121.975 120.400 0.026 0.000 2.414 50 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 50 K C -1.054 175.567 176.600 0.036 0.000 1.037 50 K CA -0.385 55.917 56.287 0.024 0.000 0.980 50 K CB 0.875 33.388 32.500 0.022 0.000 1.280 50 K HN 0.637 nan 8.250 nan 0.000 0.451 51 V N 4.375 124.310 119.914 0.035 0.000 2.521 51 V HA 0.033 4.153 4.120 -0.000 0.000 0.286 51 V C 1.352 177.469 176.094 0.038 0.000 1.034 51 V CA -0.084 62.244 62.300 0.048 0.000 1.045 51 V CB 1.169 33.017 31.823 0.043 0.000 0.974 51 V HN 0.434 nan 8.190 nan 0.000 0.480 52 V N 3.553 123.494 119.914 0.046 0.000 3.523 52 V HA 0.286 4.406 4.120 -0.000 0.000 0.255 52 V C 0.529 176.643 176.094 0.033 0.000 1.226 52 V CA 0.685 63.006 62.300 0.035 0.000 1.092 52 V CB 0.284 32.129 31.823 0.035 0.000 0.817 52 V HN 0.875 nan 8.190 nan 0.000 0.458 53 K N 0.686 121.112 120.400 0.043 0.000 2.570 53 K HA 0.428 4.748 4.320 -0.000 0.000 0.256 53 K C -2.280 174.348 176.600 0.047 0.000 0.939 53 K CA -0.139 56.170 56.287 0.037 0.000 0.833 53 K CB 2.599 35.118 32.500 0.031 0.000 1.318 53 K HN -0.078 nan 8.250 nan 0.000 0.433 54 V N 3.479 123.416 119.914 0.038 0.000 2.540 54 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 54 V C -0.338 175.772 176.094 0.027 0.000 1.035 54 V CA -0.906 61.420 62.300 0.043 0.000 0.873 54 V CB 1.835 33.682 31.823 0.041 0.000 0.992 54 V HN 0.760 nan 8.190 nan 0.000 0.428 55 N N 1.784 120.499 118.700 0.026 0.000 2.269 55 N HA 0.794 5.534 4.740 -0.000 0.000 0.304 55 N C -0.825 174.684 175.510 -0.002 0.000 1.072 55 N CA -0.550 52.504 53.050 0.006 0.000 0.802 55 N CB 2.621 41.108 38.487 -0.000 0.000 1.348 55 N HN 0.840 nan 8.380 nan 0.000 0.484 56 T N -0.605 113.936 114.554 -0.022 0.000 2.896 56 T HA 0.705 5.055 4.350 -0.000 0.000 0.297 56 T C -1.183 173.477 174.700 -0.068 0.000 1.108 56 T CA -0.859 61.212 62.100 -0.049 0.000 1.004 56 T CB 1.577 70.400 68.868 -0.075 0.000 1.159 56 T HN 0.313 nan 8.240 nan 0.000 0.499 57 L N -0.701 120.469 121.223 -0.089 0.000 2.591 57 L HA 0.564 4.904 4.340 -0.000 0.000 0.257 57 L C -1.326 175.509 176.870 -0.057 0.000 0.935 57 L CA -0.818 53.986 54.840 -0.060 0.000 0.873 57 L CB 0.749 42.805 42.059 -0.005 0.000 1.397 57 L HN 0.863 nan 8.230 nan 0.000 0.414 58 H N 1.425 120.531 119.070 0.060 0.000 2.551 58 H HA 0.649 5.205 4.556 -0.000 0.000 0.358 58 H C -0.666 174.718 175.328 0.092 0.000 1.151 58 H CA -0.160 55.933 56.048 0.075 0.000 1.374 58 H CB 2.573 32.362 29.762 0.046 0.000 1.473 58 H HN 0.500 nan 8.280 nan 0.000 0.574 59 V N 4.219 124.293 119.914 0.267 0.000 2.357 59 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 59 V C 0.514 176.684 176.094 0.127 0.000 1.015 59 V CA -0.703 61.717 62.300 0.200 0.000 0.827 59 V CB 1.200 33.199 31.823 0.293 0.000 1.018 59 V HN 0.631 nan 8.190 nan 0.000 0.432 60 R N 2.704 123.257 120.500 0.088 0.000 2.640 60 R HA 0.288 4.628 4.340 -0.000 0.000 0.270 60 R C 0.752 177.069 176.300 0.028 0.000 1.024 60 R CA 0.556 56.681 56.100 0.042 0.000 1.085 60 R CB 0.592 30.911 30.300 0.031 0.000 0.963 60 R HN 0.858 nan 8.270 nan 0.000 0.426 61 G N 3.304 112.108 108.800 0.006 0.000 2.415 61 G HA2 0.126 4.086 3.960 -0.000 0.000 0.269 61 G HA3 0.126 4.086 3.960 -0.000 0.000 0.269 61 G C -0.729 174.170 174.900 -0.003 0.000 1.209 61 G CA -0.587 44.507 45.100 -0.009 0.000 0.835 61 G HN 0.547 nan 8.290 nan 0.000 0.534 62 K N 0.837 121.235 120.400 -0.004 0.000 2.270 62 K HA 0.167 4.487 4.320 -0.000 0.000 0.276 62 K C 0.168 176.768 176.600 -0.000 0.000 1.023 62 K CA -0.155 56.133 56.287 0.002 0.000 0.955 62 K CB 1.079 33.582 32.500 0.004 0.000 0.975 62 K HN 0.606 nan 8.250 nan 0.000 0.471 63 K N 3.043 123.445 120.400 0.003 0.000 2.264 63 K HA 0.260 4.580 4.320 -0.000 0.000 0.277 63 K C -0.541 176.064 176.600 0.007 0.000 1.067 63 K CA -0.560 55.729 56.287 0.004 0.000 0.900 63 K CB 1.174 33.677 32.500 0.005 0.000 1.124 63 K HN 0.271 nan 8.250 nan 0.000 0.469 64 K N 2.166 122.571 120.400 0.009 0.000 2.267 64 K HA 0.448 4.768 4.320 -0.000 0.000 0.236 64 K C -0.436 176.176 176.600 0.021 0.000 1.030 64 K CA -0.961 55.333 56.287 0.012 0.000 0.930 64 K CB 1.536 34.042 32.500 0.010 0.000 1.182 64 K HN 0.522 nan 8.250 nan 0.000 0.474 65 R N 0.105 120.620 120.500 0.025 0.000 2.906 65 R HA 0.648 4.988 4.340 -0.000 0.000 0.258 65 R C -1.917 174.412 176.300 0.048 0.000 1.156 65 R CA -0.738 55.385 56.100 0.038 0.000 0.996 65 R CB 1.218 31.533 30.300 0.026 0.000 1.259 65 R HN 0.504 nan 8.270 nan 0.000 0.462 66 L N 2.223 123.490 121.223 0.072 0.000 3.903 66 L HA 0.366 4.706 4.340 -0.000 0.000 0.233 66 L C -0.551 176.405 176.870 0.143 0.000 1.018 66 L CA 0.583 55.473 54.840 0.084 0.000 1.388 66 L CB 0.444 42.547 42.059 0.074 0.000 1.891 66 L HN 0.996 nan 8.230 nan 0.000 0.720 67 G N 3.577 112.431 108.800 0.091 0.000 2.527 67 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.227 67 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.227 67 G C 0.145 175.021 174.900 -0.040 0.000 1.291 67 G CA 0.233 45.378 45.100 0.076 0.000 0.904 67 G HN 0.991 nan 8.290 nan 0.000 0.577 68 R N -0.550 119.805 120.500 -0.242 0.000 2.313 68 R HA 0.328 4.668 4.340 -0.000 0.000 0.199 68 R C 0.186 176.191 176.300 -0.491 0.000 0.958 68 R CA 0.559 56.430 56.100 -0.381 0.000 1.047 68 R CB -0.185 29.833 30.300 -0.471 0.000 0.955 68 R HN 0.423 nan 8.270 nan 0.000 0.481 69 Y N 1.497 121.796 120.300 -0.002 0.000 2.454 69 Y HA 0.306 4.856 4.550 0.000 0.000 0.345 69 Y C -0.107 175.791 175.900 -0.003 0.000 0.970 69 Y CA -1.119 56.980 58.100 -0.003 0.000 1.204 69 Y CB 0.887 39.346 38.460 -0.003 0.000 1.122 69 Y HN 0.025 nan 8.280 nan 0.000 0.514 70 L N 3.509 124.785 121.223 0.087 0.000 2.317 70 L HA 0.973 5.313 4.340 -0.000 0.000 0.281 70 L C 0.059 176.962 176.870 0.055 0.000 1.024 70 L CA -0.038 54.834 54.840 0.052 0.000 0.810 70 L CB 1.257 43.325 42.059 0.015 0.000 1.240 70 L HN 0.749 nan 8.230 nan 0.000 0.427 71 G N 3.042 111.866 108.800 0.040 0.000 2.682 71 G HA2 0.529 4.489 3.960 -0.000 0.000 0.303 71 G HA3 0.529 4.489 3.960 -0.000 0.000 0.303 71 G C -2.005 172.905 174.900 0.016 0.000 1.341 71 G CA -0.720 44.398 45.100 0.029 0.000 0.784 71 G HN 0.429 nan 8.290 nan 0.000 0.497 72 K N -0.044 120.362 120.400 0.009 0.000 2.385 72 K HA 0.664 4.984 4.320 -0.000 0.000 0.248 72 K C -0.207 176.389 176.600 -0.007 0.000 0.955 72 K CA -0.691 55.596 56.287 0.001 0.000 0.816 72 K CB 2.201 34.700 32.500 -0.002 0.000 1.250 72 K HN 0.431 nan 8.250 nan 0.000 0.434 73 R N 1.981 122.472 120.500 -0.014 0.000 2.500 73 R HA 0.352 4.692 4.340 -0.000 0.000 0.277 73 R C -2.049 174.231 176.300 -0.034 0.000 1.026 73 R CA -1.839 54.244 56.100 -0.028 0.000 1.058 73 R CB 0.387 30.665 30.300 -0.037 0.000 1.078 73 R HN 0.532 nan 8.270 nan 0.000 0.509 74 P HA -0.100 nan 4.420 nan 0.000 0.264 74 P C -1.023 176.247 177.300 -0.050 0.000 1.179 74 P CA 0.308 63.382 63.100 -0.043 0.000 0.763 74 P CB 0.505 32.174 31.700 -0.053 0.000 0.806 75 D N 2.108 122.492 120.400 -0.026 0.000 2.302 75 D HA 0.364 5.004 4.640 -0.000 0.000 0.248 75 D C 0.561 176.865 176.300 0.006 0.000 1.094 75 D CA 0.210 54.205 54.000 -0.008 0.000 0.897 75 D CB 0.650 41.448 40.800 -0.004 0.000 1.200 75 D HN 0.242 nan 8.370 nan 0.000 0.429 76 R N 0.889 121.411 120.500 0.035 0.000 2.930 76 R HA 0.635 4.975 4.340 -0.000 0.000 0.257 76 R C -0.741 175.713 176.300 0.256 0.000 1.107 76 R CA -1.010 55.139 56.100 0.081 0.000 0.999 76 R CB 1.598 31.811 30.300 -0.146 0.000 1.209 76 R HN 0.231 nan 8.270 nan 0.000 0.486 77 K N 1.094 121.680 120.400 0.311 0.000 2.482 77 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 77 K C -1.638 175.163 176.600 0.334 0.000 0.936 77 K CA -0.815 55.617 56.287 0.241 0.000 0.791 77 K CB 1.317 33.857 32.500 0.067 0.000 1.213 77 K HN 0.617 nan 8.250 nan 0.000 0.428 78 K N 1.964 122.488 120.400 0.206 0.000 2.371 78 K HA 0.772 5.092 4.320 -0.000 0.000 0.251 78 K C -1.504 175.095 176.600 -0.002 0.000 0.934 78 K CA -0.982 55.345 56.287 0.066 0.000 0.798 78 K CB 2.187 34.495 32.500 -0.319 0.000 1.204 78 K HN 0.458 nan 8.250 nan 0.000 0.427 79 A N 3.732 126.574 122.820 0.038 0.000 2.374 79 A HA 0.585 4.905 4.320 -0.000 0.000 0.317 79 A C -0.960 176.671 177.584 0.078 0.000 1.094 79 A CA -1.043 51.027 52.037 0.055 0.000 0.765 79 A CB 1.241 20.299 19.000 0.096 0.000 1.268 79 A HN 0.847 nan 8.150 nan 0.000 0.438 80 I N 3.154 123.756 120.570 0.054 0.000 2.382 80 I HA 0.551 4.721 4.170 -0.000 0.000 0.285 80 I C -1.005 175.181 176.117 0.114 0.000 1.007 80 I CA -0.549 60.787 61.300 0.060 0.000 1.142 80 I CB 0.957 38.947 38.000 -0.017 0.000 1.289 80 I HN 0.379 nan 8.210 nan 0.000 0.453 81 V N 5.432 125.473 119.914 0.212 0.000 2.439 81 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 81 V C 0.004 176.222 176.094 0.206 0.000 1.039 81 V CA -0.661 61.766 62.300 0.210 0.000 0.913 81 V CB 1.062 33.052 31.823 0.279 0.000 0.983 81 V HN 0.839 nan 8.190 nan 0.000 0.460 82 Q N 3.929 123.813 119.800 0.140 0.000 2.303 82 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 82 Q C -0.874 175.204 176.000 0.131 0.000 0.941 82 Q CA -0.213 55.664 55.803 0.124 0.000 0.931 82 Q CB 1.525 30.307 28.738 0.073 0.000 1.215 82 Q HN 0.724 nan 8.270 nan 0.000 0.437 83 V N 3.362 123.375 119.914 0.165 0.000 2.644 83 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 83 V C 0.376 176.523 176.094 0.088 0.000 1.053 83 V CA -0.521 61.856 62.300 0.128 0.000 0.987 83 V CB 1.090 33.003 31.823 0.151 0.000 1.006 83 V HN 1.023 nan 8.190 nan 0.000 0.472 84 A N 6.606 129.463 122.820 0.062 0.000 2.586 84 A HA 0.243 4.563 4.320 -0.000 0.000 0.231 84 A C -1.825 175.788 177.584 0.048 0.000 1.055 84 A CA -0.484 51.580 52.037 0.046 0.000 0.756 84 A CB -0.588 18.432 19.000 0.033 0.000 0.988 84 A HN 0.735 nan 8.150 nan 0.000 0.509 85 P HA 0.200 nan 4.420 nan 0.000 0.263 85 P C 0.876 178.195 177.300 0.032 0.000 1.195 85 P CA 1.382 64.503 63.100 0.035 0.000 0.762 85 P CB 0.719 32.435 31.700 0.026 0.000 0.799 86 G N 2.715 111.537 108.800 0.036 0.000 2.339 86 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 86 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 86 G C 0.123 175.043 174.900 0.034 0.000 1.015 86 G CA -0.325 44.794 45.100 0.031 0.000 0.635 86 G HN 0.608 nan 8.290 nan 0.000 0.499 87 Q N 0.737 120.561 119.800 0.040 0.000 2.237 87 Q HA 0.664 5.004 4.340 -0.000 0.000 0.219 87 Q C 0.126 176.158 176.000 0.053 0.000 0.999 87 Q CA -0.019 55.804 55.803 0.033 0.000 0.959 87 Q CB 1.012 29.765 28.738 0.024 0.000 1.173 87 Q HN 0.680 nan 8.270 nan 0.000 0.527 88 K N -1.215 119.190 120.400 0.009 0.000 2.607 88 K HA 0.462 4.782 4.320 -0.000 0.000 0.287 88 K C -1.448 175.023 176.600 -0.215 0.000 0.996 88 K CA -0.787 55.497 56.287 -0.004 0.000 0.876 88 K CB 0.881 33.419 32.500 0.063 0.000 1.496 88 K HN 0.506 nan 8.250 nan 0.000 0.415 89 I N 3.282 123.520 120.570 -0.553 0.000 2.361 89 I HA 0.080 4.250 4.170 -0.000 0.000 0.282 89 I C 0.897 176.785 176.117 -0.382 0.000 1.075 89 I CA -0.697 60.251 61.300 -0.588 0.000 1.205 89 I CB 1.129 38.496 38.000 -1.055 0.000 1.406 89 I HN 0.677 nan 8.210 nan 0.000 0.481 90 E N 4.032 124.119 120.200 -0.189 0.000 2.113 90 E HA -0.323 4.027 4.350 -0.000 0.000 0.210 90 E C 2.218 178.751 176.600 -0.112 0.000 1.040 90 E CA 1.871 58.207 56.400 -0.107 0.000 0.847 90 E CB -0.341 29.333 29.700 -0.045 0.000 0.755 90 E HN 0.788 nan 8.360 nan 0.000 0.459 91 A N 1.539 124.287 122.820 -0.121 0.000 1.903 91 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 91 A C 2.250 179.771 177.584 -0.106 0.000 1.191 91 A CA 1.575 53.563 52.037 -0.081 0.000 0.638 91 A CB -0.849 18.118 19.000 -0.054 0.000 0.823 91 A HN 0.261 nan 8.150 nan 0.000 0.451 92 L N 0.297 121.385 121.223 -0.225 0.000 2.713 92 L HA 0.040 4.380 4.340 -0.000 0.000 0.245 92 L C -0.167 176.626 176.870 -0.130 0.000 1.169 92 L CA -0.076 54.659 54.840 -0.175 0.000 0.962 92 L CB -0.315 41.551 42.059 -0.322 0.000 1.161 92 L HN 0.234 nan 8.230 nan 0.000 0.427 93 E N 0.709 120.861 120.200 -0.079 0.000 2.136 93 E HA 0.385 4.735 4.350 -0.000 0.000 0.246 93 E C 0.639 177.241 176.600 0.003 0.000 1.017 93 E CA 0.019 56.404 56.400 -0.026 0.000 0.883 93 E CB 1.198 30.878 29.700 -0.034 0.000 1.199 93 E HN 0.335 nan 8.360 nan 0.000 0.447 94 G N 0.308 109.122 108.800 0.024 0.000 4.314 94 G HA2 0.394 4.354 3.960 -0.000 0.000 0.166 94 G HA3 0.394 4.354 3.960 -0.000 0.000 0.166 94 G C 0.023 174.888 174.900 -0.058 0.000 1.213 94 G CA 0.458 45.555 45.100 -0.005 0.000 1.027 94 G HN 0.644 nan 8.290 nan 0.000 0.352 95 L N 0.000 121.199 121.223 -0.039 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502