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 2x9u_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 -0.049 122.660 122.820 -0.185 0.000 2.617 4 A HA -0.259 4.061 4.320 0.000 0.000 0.236 4 A C 1.086 178.380 177.584 -0.483 0.000 0.551 4 A CA 2.161 53.966 52.037 -0.386 0.000 1.144 4 A CB -2.774 15.876 19.000 -0.583 0.000 1.384 4 A HN 1.461 nan 8.150 nan 0.000 0.694 5 Y N 0.308 120.560 120.300 -0.081 0.000 2.457 5 Y HA 0.219 4.770 4.550 0.000 0.000 0.263 5 Y C 1.700 177.574 175.900 -0.043 0.000 1.164 5 Y CA 0.425 58.477 58.100 -0.080 0.000 1.274 5 Y CB 0.376 38.790 38.460 -0.076 0.000 1.097 5 Y HN 0.414 nan 8.280 nan 0.000 0.523 6 D N -0.638 119.785 120.400 0.038 0.000 2.354 6 D HA -0.012 4.628 4.640 0.000 0.000 0.209 6 D C 1.927 178.231 176.300 0.008 0.000 1.015 6 D CA 0.595 54.601 54.000 0.010 0.000 0.867 6 D CB 0.602 41.380 40.800 -0.037 0.000 0.933 6 D HN 0.206 nan 8.370 nan 0.000 0.520 7 V N 1.083 121.002 119.914 0.008 0.000 2.256 7 V HA -0.090 4.030 4.120 0.000 0.000 0.240 7 V C 0.988 177.133 176.094 0.085 0.000 1.036 7 V CA 0.681 63.011 62.300 0.050 0.000 1.008 7 V CB -0.051 31.760 31.823 -0.019 0.000 0.648 7 V HN 0.005 nan 8.190 nan 0.000 0.453 8 I N 0.809 121.399 120.570 0.033 0.000 2.452 8 I HA 0.098 4.268 4.170 0.000 0.000 0.287 8 I C 0.823 177.039 176.117 0.165 0.000 1.079 8 I CA 0.714 62.056 61.300 0.070 0.000 1.387 8 I CB 0.354 38.322 38.000 -0.053 0.000 1.404 8 I HN 0.084 nan 8.210 nan 0.000 0.522 9 L N 4.922 126.294 121.223 0.249 0.000 2.327 9 L HA 0.509 4.849 4.340 0.000 0.000 0.192 9 L C 1.049 178.095 176.870 0.293 0.000 1.158 9 L CA 0.334 55.323 54.840 0.248 0.000 0.813 9 L CB -0.443 41.765 42.059 0.250 0.000 1.021 9 L HN 0.692 nan 8.230 nan 0.000 0.481 10 A N -0.674 122.386 122.820 0.401 0.000 2.483 10 A HA 0.816 5.136 4.320 0.000 0.000 0.286 10 A C -2.648 175.219 177.584 0.471 0.000 1.207 10 A CA -1.199 51.083 52.037 0.407 0.000 0.764 10 A CB 1.255 20.494 19.000 0.399 0.000 1.341 10 A HN -0.012 nan 8.150 nan 0.000 0.428 11 P HA 0.460 nan 4.420 nan 0.000 0.290 11 P C 1.082 178.368 177.300 -0.024 0.000 1.302 11 P CA 0.252 63.443 63.100 0.152 0.000 0.893 11 P CB 1.213 32.998 31.700 0.142 0.000 1.272 12 V N -0.534 119.230 119.914 -0.250 0.000 2.315 12 V HA -0.314 3.806 4.120 0.000 0.000 0.237 12 V C 1.272 177.219 176.094 -0.245 0.000 0.979 12 V CA 1.889 63.975 62.300 -0.357 0.000 1.057 12 V CB -2.522 29.122 31.823 -0.298 0.000 0.710 12 V HN 0.598 nan 8.190 nan 0.000 0.515 13 L N 0.598 121.683 121.223 -0.229 0.000 3.223 13 L HA -0.040 4.300 4.340 0.000 0.000 0.573 13 L C -0.169 176.531 176.870 -0.284 0.000 1.328 13 L CA 0.375 55.131 54.840 -0.140 0.000 0.992 13 L CB -2.031 40.089 42.059 0.102 0.000 1.794 13 L HN 1.368 nan 8.230 nan 0.000 0.823 14 S N -3.426 111.842 115.700 -0.719 0.000 2.586 14 S HA 0.507 4.977 4.470 0.000 0.000 0.277 14 S C 0.382 174.568 174.600 -0.691 0.000 1.131 14 S CA -0.687 57.220 58.200 -0.489 0.000 0.848 14 S CB 1.775 64.797 63.200 -0.297 0.000 1.091 14 S HN 0.090 nan 8.310 nan 0.000 0.453 15 E N 1.626 121.634 120.200 -0.321 0.000 2.086 15 E HA -0.157 4.193 4.350 0.000 0.000 0.200 15 E C 1.726 178.159 176.600 -0.279 0.000 1.012 15 E CA 2.099 58.376 56.400 -0.205 0.000 0.812 15 E CB -0.269 29.377 29.700 -0.090 0.000 0.743 15 E HN 0.724 nan 8.360 nan 0.000 0.453 16 K N -0.204 120.036 120.400 -0.267 0.000 2.103 16 K HA -0.159 4.161 4.320 0.000 0.000 0.207 16 K C 1.962 178.360 176.600 -0.338 0.000 1.048 16 K CA 1.345 57.486 56.287 -0.244 0.000 0.930 16 K CB -0.172 32.211 32.500 -0.195 0.000 0.716 16 K HN 0.147 nan 8.250 nan 0.000 0.444 17 A N 0.507 123.028 122.820 -0.498 0.000 1.845 17 A HA -0.182 4.138 4.320 0.000 0.000 0.215 17 A C 1.959 179.103 177.584 -0.734 0.000 1.195 17 A CA 1.639 53.321 52.037 -0.592 0.000 0.616 17 A CB -1.066 17.499 19.000 -0.726 0.000 0.832 17 A HN 0.396 nan 8.150 nan 0.000 0.443 18 Y N -0.068 119.773 120.300 -0.766 0.000 2.128 18 Y HA -0.120 4.431 4.550 0.000 0.000 0.284 18 Y C 2.974 178.418 175.900 -0.759 0.000 1.154 18 Y CA 0.298 57.689 58.100 -1.183 0.000 1.149 18 Y CB -1.462 36.590 38.460 -0.680 0.000 0.976 18 Y HN 0.322 nan 8.280 nan 0.000 0.505 19 A N 0.332 122.988 122.820 -0.274 0.000 2.067 19 A HA -0.241 4.079 4.320 0.000 0.000 0.224 19 A C 2.501 179.986 177.584 -0.164 0.000 1.172 19 A CA 2.054 53.986 52.037 -0.175 0.000 0.662 19 A CB -1.444 17.470 19.000 -0.143 0.000 0.814 19 A HN 0.526 nan 8.150 nan 0.000 0.468 20 G N -2.770 105.897 108.800 -0.222 0.000 3.042 20 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 20 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 20 G C 1.193 176.053 174.900 -0.067 0.000 1.166 20 G CA 0.209 45.228 45.100 -0.135 0.000 0.767 20 G HN 0.561 nan 8.290 nan 0.000 0.546 21 F N 1.334 121.106 119.950 -0.295 0.000 2.293 21 F HA -0.069 4.458 4.527 0.000 0.000 0.300 21 F C 3.045 178.700 175.800 -0.242 0.000 1.086 21 F CA 0.203 57.948 58.000 -0.426 0.000 1.375 21 F CB 0.130 38.973 39.000 -0.262 0.000 1.045 21 F HN 0.272 nan 8.300 nan 0.000 0.516 22 A N 0.413 123.259 122.820 0.044 0.000 1.873 22 A HA -0.194 4.126 4.320 0.000 0.000 0.218 22 A C 1.124 178.709 177.584 0.002 0.000 1.193 22 A CA 1.314 53.362 52.037 0.018 0.000 0.629 22 A CB -0.755 18.244 19.000 -0.002 0.000 0.826 22 A HN 0.351 nan 8.150 nan 0.000 0.447 23 E N -1.632 118.556 120.200 -0.019 0.000 2.622 23 E HA 0.416 4.766 4.350 0.000 0.000 0.255 23 E C 0.542 177.124 176.600 -0.029 0.000 1.313 23 E CA -0.154 56.238 56.400 -0.014 0.000 1.011 23 E CB 0.201 29.890 29.700 -0.019 0.000 1.173 23 E HN 0.277 nan 8.360 nan 0.000 0.601 24 G N 1.134 109.941 108.800 0.012 0.000 3.541 24 G HA2 0.044 4.004 3.960 0.000 0.000 0.253 24 G HA3 0.044 4.004 3.960 0.000 0.000 0.253 24 G C -0.277 174.645 174.900 0.037 0.000 1.017 24 G CA -0.077 45.064 45.100 0.069 0.000 1.832 24 G HN 0.115 nan 8.290 nan 0.000 0.649 25 K N 1.361 121.664 120.400 -0.161 0.000 2.464 25 K HA 0.327 4.648 4.320 0.000 0.000 0.252 25 K C -1.371 175.081 176.600 -0.246 0.000 1.000 25 K CA -0.531 55.687 56.287 -0.114 0.000 0.951 25 K CB 1.442 33.903 32.500 -0.065 0.000 1.183 25 K HN 0.284 nan 8.250 nan 0.000 0.445 26 Y N 0.453 120.783 120.300 0.051 0.000 2.377 26 Y HA 0.286 4.836 4.550 0.000 0.000 0.339 26 Y C 0.809 176.591 175.900 -0.196 0.000 1.011 26 Y CA -0.855 57.208 58.100 -0.061 0.000 1.093 26 Y CB 2.083 40.402 38.460 -0.235 0.000 1.201 26 Y HN 0.403 nan 8.280 nan 0.000 0.455 27 T N 1.775 116.163 114.554 -0.277 0.000 2.824 27 T HA 0.776 5.126 4.350 0.000 0.000 0.282 27 T C -1.177 173.181 174.700 -0.570 0.000 0.993 27 T CA -0.546 61.371 62.100 -0.306 0.000 0.967 27 T CB 0.272 68.978 68.868 -0.269 0.000 0.960 27 T HN 0.315 nan 8.240 nan 0.000 0.441 28 F N 1.543 121.450 119.950 -0.073 0.000 2.579 28 F HA 0.658 5.185 4.527 0.000 0.000 0.324 28 F C -0.237 175.525 175.800 -0.063 0.000 1.058 28 F CA -1.449 56.526 58.000 -0.041 0.000 0.944 28 F CB 1.396 40.458 39.000 0.103 0.000 1.245 28 F HN 0.585 nan 8.300 nan 0.000 0.477 29 W N 2.027 123.494 121.300 0.278 0.000 2.315 29 W HA 0.604 5.264 4.660 0.000 0.000 0.316 29 W C -0.583 176.054 176.519 0.196 0.000 1.211 29 W CA -0.644 56.808 57.345 0.179 0.000 1.201 29 W CB 1.440 30.985 29.460 0.142 0.000 1.184 29 W HN 0.373 nan 8.180 nan 0.000 0.544 30 V N 0.222 120.395 119.914 0.431 0.000 3.130 30 V HA 0.374 4.494 4.120 0.000 0.000 0.310 30 V C -0.609 175.640 176.094 0.258 0.000 1.158 30 V CA -1.361 61.114 62.300 0.291 0.000 1.029 30 V CB 1.449 33.395 31.823 0.204 0.000 1.057 30 V HN 0.521 nan 8.190 nan 0.000 0.436 31 H N 5.273 124.417 119.070 0.123 0.000 3.226 31 H HA 0.265 4.821 4.556 0.000 0.000 0.260 31 H C -1.419 173.970 175.328 0.101 0.000 0.967 31 H CA -0.907 55.199 56.048 0.096 0.000 1.435 31 H CB 0.919 30.720 29.762 0.065 0.000 1.533 31 H HN 0.555 nan 8.280 nan 0.000 0.525 32 P HA -0.290 nan 4.420 nan 0.000 0.219 32 P C 0.688 177.918 177.300 -0.117 0.000 1.149 32 P CA 1.478 64.552 63.100 -0.044 0.000 0.835 32 P CB 0.394 32.117 31.700 0.038 0.000 0.778 33 K N -0.868 119.260 120.400 -0.454 0.000 2.426 33 K HA 0.204 4.524 4.320 0.000 0.000 0.193 33 K C 1.127 177.654 176.600 -0.122 0.000 1.028 33 K CA -0.027 56.108 56.287 -0.253 0.000 1.047 33 K CB -0.125 32.207 32.500 -0.280 0.000 0.821 33 K HN 0.108 nan 8.250 nan 0.000 0.513 34 A N 1.765 124.520 122.820 -0.109 0.000 2.511 34 A HA 0.129 4.449 4.320 0.000 0.000 0.242 34 A C 0.211 177.789 177.584 -0.011 0.000 1.069 34 A CA 0.335 52.369 52.037 -0.004 0.000 0.763 34 A CB 0.058 19.081 19.000 0.038 0.000 1.001 34 A HN 0.116 nan 8.150 nan 0.000 0.498 35 T N 2.717 117.271 114.554 0.001 0.000 2.922 35 T HA 0.229 4.579 4.350 0.000 0.000 0.285 35 T C 1.367 176.065 174.700 -0.003 0.000 1.005 35 T CA -0.737 61.362 62.100 -0.002 0.000 1.061 35 T CB 1.124 69.993 68.868 0.002 0.000 1.007 35 T HN 0.644 nan 8.240 nan 0.000 0.502 36 K N 1.332 121.730 120.400 -0.004 0.000 2.113 36 K HA -0.125 4.196 4.320 0.000 0.000 0.208 36 K C 2.287 178.888 176.600 0.002 0.000 1.047 36 K CA 1.588 57.876 56.287 0.001 0.000 0.928 36 K CB -0.653 31.848 32.500 0.002 0.000 0.716 36 K HN 0.553 nan 8.250 nan 0.000 0.446 37 T N 1.462 116.015 114.554 -0.001 0.000 2.737 37 T HA -0.106 4.244 4.350 0.000 0.000 0.265 37 T C 1.767 176.459 174.700 -0.014 0.000 1.038 37 T CA 1.248 63.345 62.100 -0.006 0.000 1.144 37 T CB -0.079 68.785 68.868 -0.006 0.000 0.866 37 T HN 0.358 nan 8.240 nan 0.000 0.434 38 E N 0.684 120.876 120.200 -0.013 0.000 2.070 38 E HA -0.132 4.218 4.350 0.000 0.000 0.197 38 E C 2.273 178.852 176.600 -0.034 0.000 1.004 38 E CA 1.110 57.496 56.400 -0.022 0.000 0.805 38 E CB -0.257 29.439 29.700 -0.006 0.000 0.744 38 E HN 0.404 nan 8.360 nan 0.000 0.451 39 I N 1.634 122.193 120.570 -0.017 0.000 2.127 39 I HA -0.300 3.870 4.170 0.000 0.000 0.241 39 I C 2.498 178.595 176.117 -0.032 0.000 1.075 39 I CA 1.468 62.757 61.300 -0.020 0.000 1.334 39 I CB -1.334 36.675 38.000 0.015 0.000 1.040 39 I HN 0.129 nan 8.210 nan 0.000 0.405 40 K N 1.879 122.271 120.400 -0.013 0.000 1.975 40 K HA -0.267 4.053 4.320 0.000 0.000 0.225 40 K C 1.858 178.436 176.600 -0.037 0.000 1.050 40 K CA 2.614 58.896 56.287 -0.009 0.000 0.992 40 K CB -0.428 32.070 32.500 -0.003 0.000 0.738 40 K HN 0.365 nan 8.250 nan 0.000 0.446 41 N N 0.049 118.721 118.700 -0.046 0.000 2.184 41 N HA -0.235 4.505 4.740 0.000 0.000 0.190 41 N C 1.769 177.210 175.510 -0.115 0.000 1.011 41 N CA 1.056 54.065 53.050 -0.069 0.000 0.867 41 N CB -0.195 38.253 38.487 -0.065 0.000 0.993 41 N HN 0.405 nan 8.380 nan 0.000 0.433 42 A N 0.602 123.343 122.820 -0.133 0.000 1.872 42 A HA -0.022 4.299 4.320 0.000 0.000 0.214 42 A C 2.362 179.797 177.584 -0.248 0.000 1.187 42 A CA 0.864 52.773 52.037 -0.213 0.000 0.614 42 A CB -0.509 18.374 19.000 -0.194 0.000 0.826 42 A HN 0.094 nan 8.150 nan 0.000 0.442 43 V N 0.451 120.265 119.914 -0.167 0.000 2.626 43 V HA -0.231 3.889 4.120 0.000 0.000 0.252 43 V C 2.313 178.368 176.094 -0.065 0.000 1.067 43 V CA 2.063 64.293 62.300 -0.115 0.000 1.081 43 V CB -0.855 30.954 31.823 -0.024 0.000 0.686 43 V HN 0.595 nan 8.190 nan 0.000 0.468 44 E N 0.758 120.914 120.200 -0.073 0.000 2.015 44 E HA -0.180 4.170 4.350 0.000 0.000 0.191 44 E C 2.306 178.845 176.600 -0.102 0.000 0.991 44 E CA 1.838 58.208 56.400 -0.050 0.000 0.802 44 E CB -0.403 29.273 29.700 -0.041 0.000 0.759 44 E HN 0.745 nan 8.360 nan 0.000 0.447 45 T N -1.424 113.038 114.554 -0.154 0.000 3.155 45 T HA 0.104 4.454 4.350 0.000 0.000 0.264 45 T C 1.541 176.102 174.700 -0.232 0.000 1.160 45 T CA 0.804 62.802 62.100 -0.170 0.000 1.075 45 T CB 0.179 68.933 68.868 -0.190 0.000 0.921 45 T HN 0.134 nan 8.240 nan 0.000 0.533 46 A N 0.247 122.834 122.820 -0.389 0.000 2.108 46 A HA 0.567 4.887 4.320 0.000 0.000 0.206 46 A C 0.959 178.037 177.584 -0.843 0.000 1.212 46 A CA -0.252 51.394 52.037 -0.652 0.000 0.843 46 A CB 0.179 18.551 19.000 -1.047 0.000 0.902 46 A HN 0.555 nan 8.150 nan 0.000 0.477 47 F N 0.043 119.965 119.950 -0.046 0.000 2.733 47 F HA 0.294 4.821 4.527 0.000 0.000 0.380 47 F C 0.119 175.884 175.800 -0.058 0.000 1.324 47 F CA -0.811 57.155 58.000 -0.057 0.000 1.178 47 F CB 0.221 39.163 39.000 -0.096 0.000 1.093 47 F HN -0.100 nan 8.300 nan 0.000 0.512 48 K N 1.821 122.243 120.400 0.037 0.000 4.007 48 K HA -0.174 4.146 4.320 0.000 0.000 0.273 48 K C 0.087 176.705 176.600 0.030 0.000 0.767 48 K CA 0.395 56.693 56.287 0.018 0.000 0.596 48 K CB -1.230 31.276 32.500 0.011 0.000 1.875 48 K HN 0.390 nan 8.250 nan 0.000 0.423 49 V N -2.779 117.158 119.914 0.039 0.000 3.229 49 V HA 0.514 4.634 4.120 0.000 0.000 0.310 49 V C 0.090 176.198 176.094 0.024 0.000 1.206 49 V CA -1.182 61.135 62.300 0.029 0.000 1.051 49 V CB 1.987 33.825 31.823 0.024 0.000 1.183 49 V HN -0.024 nan 8.190 nan 0.000 0.466 50 K N 1.551 121.967 120.400 0.027 0.000 2.414 50 K HA 0.489 4.809 4.320 0.000 0.000 0.251 50 K C -1.066 175.556 176.600 0.037 0.000 1.037 50 K CA -0.386 55.916 56.287 0.025 0.000 0.980 50 K CB 0.875 33.388 32.500 0.022 0.000 1.280 50 K HN 0.635 nan 8.250 nan 0.000 0.451 51 V N 4.400 124.336 119.914 0.036 0.000 2.479 51 V HA 0.038 4.158 4.120 0.000 0.000 0.281 51 V C 1.339 177.457 176.094 0.039 0.000 1.031 51 V CA -0.100 62.229 62.300 0.048 0.000 1.038 51 V CB 1.178 33.027 31.823 0.044 0.000 0.981 51 V HN 0.435 nan 8.190 nan 0.000 0.478 52 V N 3.584 123.526 119.914 0.046 0.000 3.523 52 V HA 0.287 4.407 4.120 0.000 0.000 0.255 52 V C 0.524 176.638 176.094 0.034 0.000 1.226 52 V CA 0.674 62.995 62.300 0.035 0.000 1.092 52 V CB 0.280 32.125 31.823 0.036 0.000 0.817 52 V HN 0.876 nan 8.190 nan 0.000 0.458 53 K N 0.682 121.107 120.400 0.043 0.000 2.570 53 K HA 0.425 4.745 4.320 0.000 0.000 0.256 53 K C -2.282 174.346 176.600 0.047 0.000 0.939 53 K CA -0.144 56.165 56.287 0.037 0.000 0.833 53 K CB 2.606 35.124 32.500 0.031 0.000 1.318 53 K HN -0.080 nan 8.250 nan 0.000 0.433 54 V N 3.478 123.415 119.914 0.038 0.000 2.540 54 V HA 0.497 4.617 4.120 0.000 0.000 0.302 54 V C -0.332 175.778 176.094 0.027 0.000 1.035 54 V CA -0.904 61.422 62.300 0.043 0.000 0.873 54 V CB 1.817 33.664 31.823 0.041 0.000 0.992 54 V HN 0.758 nan 8.190 nan 0.000 0.428 55 N N 1.813 120.528 118.700 0.025 0.000 2.269 55 N HA 0.788 5.528 4.740 0.000 0.000 0.304 55 N C -0.804 174.704 175.510 -0.003 0.000 1.072 55 N CA -0.546 52.507 53.050 0.006 0.000 0.802 55 N CB 2.596 41.083 38.487 -0.001 0.000 1.348 55 N HN 0.839 nan 8.380 nan 0.000 0.484 56 T N -0.583 113.958 114.554 -0.022 0.000 2.896 56 T HA 0.703 5.053 4.350 0.000 0.000 0.297 56 T C -1.160 173.500 174.700 -0.067 0.000 1.108 56 T CA -0.860 61.211 62.100 -0.049 0.000 1.004 56 T CB 1.559 70.383 68.868 -0.074 0.000 1.159 56 T HN 0.308 nan 8.240 nan 0.000 0.499 57 L N -0.669 120.502 121.223 -0.088 0.000 2.545 57 L HA 0.569 4.909 4.340 0.000 0.000 0.258 57 L C -1.276 175.559 176.870 -0.059 0.000 0.942 57 L CA -0.833 53.971 54.840 -0.061 0.000 0.855 57 L CB 0.735 42.790 42.059 -0.007 0.000 1.374 57 L HN 0.857 nan 8.230 nan 0.000 0.411 58 H N 1.431 120.536 119.070 0.060 0.000 2.551 58 H HA 0.635 5.191 4.556 0.000 0.000 0.358 58 H C -0.663 174.720 175.328 0.092 0.000 1.151 58 H CA -0.133 55.960 56.048 0.074 0.000 1.374 58 H CB 2.538 32.327 29.762 0.046 0.000 1.473 58 H HN 0.500 nan 8.280 nan 0.000 0.574 59 V N 4.309 124.384 119.914 0.269 0.000 2.357 59 V HA 0.147 4.267 4.120 0.000 0.000 0.281 59 V C 0.528 176.699 176.094 0.129 0.000 1.015 59 V CA -0.702 61.719 62.300 0.203 0.000 0.827 59 V CB 1.202 33.205 31.823 0.299 0.000 1.018 59 V HN 0.633 nan 8.190 nan 0.000 0.432 60 R N 2.694 123.248 120.500 0.090 0.000 2.640 60 R HA 0.292 4.632 4.340 0.000 0.000 0.270 60 R C 0.745 177.062 176.300 0.029 0.000 1.024 60 R CA 0.552 56.678 56.100 0.043 0.000 1.085 60 R CB 0.597 30.916 30.300 0.032 0.000 0.963 60 R HN 0.858 nan 8.270 nan 0.000 0.426 61 G N 3.229 112.033 108.800 0.007 0.000 2.415 61 G HA2 0.129 4.089 3.960 0.000 0.000 0.269 61 G HA3 0.129 4.089 3.960 0.000 0.000 0.269 61 G C -0.739 174.160 174.900 -0.002 0.000 1.209 61 G CA -0.585 44.510 45.100 -0.009 0.000 0.835 61 G HN 0.543 nan 8.290 nan 0.000 0.534 62 K N 0.881 121.279 120.400 -0.004 0.000 2.270 62 K HA 0.159 4.479 4.320 0.000 0.000 0.276 62 K C 0.167 176.767 176.600 -0.000 0.000 1.023 62 K CA -0.149 56.139 56.287 0.002 0.000 0.955 62 K CB 1.084 33.587 32.500 0.004 0.000 0.975 62 K HN 0.605 nan 8.250 nan 0.000 0.471 63 K N 3.111 123.513 120.400 0.003 0.000 2.267 63 K HA 0.254 4.575 4.320 0.000 0.000 0.282 63 K C -0.518 176.086 176.600 0.007 0.000 1.078 63 K CA -0.535 55.755 56.287 0.004 0.000 0.903 63 K CB 1.163 33.666 32.500 0.005 0.000 1.111 63 K HN 0.270 nan 8.250 nan 0.000 0.475 64 K N 2.171 122.576 120.400 0.008 0.000 2.210 64 K HA 0.450 4.770 4.320 0.000 0.000 0.236 64 K C -0.443 176.169 176.600 0.021 0.000 1.016 64 K CA -0.969 55.325 56.287 0.012 0.000 0.913 64 K CB 1.564 34.070 32.500 0.009 0.000 1.141 64 K HN 0.524 nan 8.250 nan 0.000 0.462 65 R N 0.114 120.629 120.500 0.025 0.000 2.906 65 R HA 0.649 4.989 4.340 0.000 0.000 0.258 65 R C -1.915 174.414 176.300 0.048 0.000 1.156 65 R CA -0.738 55.385 56.100 0.038 0.000 0.996 65 R CB 1.219 31.534 30.300 0.026 0.000 1.259 65 R HN 0.504 nan 8.270 nan 0.000 0.462 66 L N 2.198 123.464 121.223 0.072 0.000 3.762 66 L HA 0.364 4.704 4.340 0.000 0.000 0.223 66 L C -0.559 176.396 176.870 0.141 0.000 1.010 66 L CA 0.586 55.476 54.840 0.084 0.000 1.379 66 L CB 0.417 42.521 42.059 0.075 0.000 1.804 66 L HN 0.997 nan 8.230 nan 0.000 0.720 67 G N 3.564 112.417 108.800 0.088 0.000 2.527 67 G HA2 -0.323 3.637 3.960 0.000 0.000 0.227 67 G HA3 -0.323 3.637 3.960 0.000 0.000 0.227 67 G C 0.140 175.011 174.900 -0.048 0.000 1.291 67 G CA 0.226 45.369 45.100 0.071 0.000 0.904 67 G HN 0.984 nan 8.290 nan 0.000 0.577 68 R N -0.537 119.811 120.500 -0.252 0.000 2.313 68 R HA 0.328 4.668 4.340 0.000 0.000 0.199 68 R C 0.216 176.224 176.300 -0.486 0.000 0.958 68 R CA 0.565 56.435 56.100 -0.384 0.000 1.047 68 R CB -0.181 29.835 30.300 -0.473 0.000 0.955 68 R HN 0.425 nan 8.270 nan 0.000 0.481 69 Y N 1.528 121.826 120.300 -0.002 0.000 2.518 69 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 69 Y C -0.111 175.787 175.900 -0.003 0.000 0.982 69 Y CA -1.111 56.988 58.100 -0.003 0.000 1.234 69 Y CB 0.854 39.312 38.460 -0.003 0.000 1.114 69 Y HN 0.025 nan 8.280 nan 0.000 0.515 70 L N 3.594 124.870 121.223 0.087 0.000 2.309 70 L HA 0.959 5.299 4.340 0.000 0.000 0.282 70 L C 0.069 176.972 176.870 0.055 0.000 1.036 70 L CA -0.004 54.867 54.840 0.052 0.000 0.806 70 L CB 1.143 43.211 42.059 0.015 0.000 1.220 70 L HN 0.746 nan 8.230 nan 0.000 0.429 71 G N 3.161 111.986 108.800 0.040 0.000 2.682 71 G HA2 0.540 4.500 3.960 0.000 0.000 0.303 71 G HA3 0.540 4.500 3.960 0.000 0.000 0.303 71 G C -1.996 172.914 174.900 0.016 0.000 1.341 71 G CA -0.724 44.394 45.100 0.029 0.000 0.784 71 G HN 0.424 nan 8.290 nan 0.000 0.497 72 K N -0.012 120.393 120.400 0.009 0.000 2.375 72 K HA 0.653 4.973 4.320 0.000 0.000 0.249 72 K C -0.212 176.384 176.600 -0.007 0.000 0.942 72 K CA -0.688 55.600 56.287 0.001 0.000 0.806 72 K CB 2.234 34.733 32.500 -0.002 0.000 1.227 72 K HN 0.433 nan 8.250 nan 0.000 0.430 73 R N 2.061 122.553 120.500 -0.014 0.000 2.500 73 R HA 0.343 4.683 4.340 0.000 0.000 0.275 73 R C -2.040 174.239 176.300 -0.034 0.000 1.051 73 R CA -1.822 54.262 56.100 -0.028 0.000 1.088 73 R CB 0.343 30.621 30.300 -0.037 0.000 1.063 73 R HN 0.528 nan 8.270 nan 0.000 0.511 74 P HA -0.100 nan 4.420 nan 0.000 0.264 74 P C -1.019 176.251 177.300 -0.049 0.000 1.179 74 P CA 0.302 63.377 63.100 -0.042 0.000 0.763 74 P CB 0.502 32.171 31.700 -0.051 0.000 0.806 75 D N 2.125 122.510 120.400 -0.024 0.000 2.302 75 D HA 0.360 5.001 4.640 0.000 0.000 0.248 75 D C 0.554 176.860 176.300 0.011 0.000 1.094 75 D CA 0.240 54.237 54.000 -0.006 0.000 0.897 75 D CB 0.629 41.427 40.800 -0.003 0.000 1.200 75 D HN 0.243 nan 8.370 nan 0.000 0.429 76 R N 0.894 121.420 120.500 0.043 0.000 2.930 76 R HA 0.629 4.969 4.340 0.000 0.000 0.257 76 R C -0.758 175.700 176.300 0.263 0.000 1.107 76 R CA -1.011 55.144 56.100 0.091 0.000 0.999 76 R CB 1.624 31.847 30.300 -0.128 0.000 1.209 76 R HN 0.232 nan 8.270 nan 0.000 0.486 77 K N 1.123 121.712 120.400 0.314 0.000 2.482 77 K HA 0.370 4.690 4.320 0.000 0.000 0.251 77 K C -1.623 175.173 176.600 0.327 0.000 0.936 77 K CA -0.815 55.614 56.287 0.237 0.000 0.791 77 K CB 1.309 33.845 32.500 0.060 0.000 1.213 77 K HN 0.619 nan 8.250 nan 0.000 0.428 78 K N 1.935 122.453 120.400 0.196 0.000 2.371 78 K HA 0.774 5.094 4.320 0.000 0.000 0.251 78 K C -1.491 175.104 176.600 -0.008 0.000 0.934 78 K CA -0.996 55.322 56.287 0.051 0.000 0.798 78 K CB 2.190 34.487 32.500 -0.338 0.000 1.204 78 K HN 0.456 nan 8.250 nan 0.000 0.427 79 A N 3.678 126.517 122.820 0.032 0.000 2.374 79 A HA 0.587 4.907 4.320 0.000 0.000 0.317 79 A C -0.978 176.652 177.584 0.076 0.000 1.094 79 A CA -1.037 51.032 52.037 0.053 0.000 0.765 79 A CB 1.254 20.311 19.000 0.095 0.000 1.268 79 A HN 0.846 nan 8.150 nan 0.000 0.438 80 I N 3.185 123.787 120.570 0.052 0.000 2.382 80 I HA 0.545 4.715 4.170 0.000 0.000 0.285 80 I C -1.015 175.169 176.117 0.111 0.000 1.007 80 I CA -0.554 60.781 61.300 0.058 0.000 1.142 80 I CB 0.957 38.945 38.000 -0.019 0.000 1.289 80 I HN 0.376 nan 8.210 nan 0.000 0.453 81 V N 5.478 125.516 119.914 0.208 0.000 2.432 81 V HA 0.448 4.569 4.120 0.000 0.000 0.275 81 V C 0.018 176.235 176.094 0.205 0.000 1.043 81 V CA -0.653 61.773 62.300 0.210 0.000 0.925 81 V CB 1.037 33.029 31.823 0.282 0.000 0.985 81 V HN 0.837 nan 8.190 nan 0.000 0.466 82 Q N 3.995 123.879 119.800 0.139 0.000 2.296 82 Q HA 0.526 4.866 4.340 0.000 0.000 0.257 82 Q C -0.861 175.218 176.000 0.132 0.000 0.942 82 Q CA -0.203 55.674 55.803 0.123 0.000 0.939 82 Q CB 1.549 30.331 28.738 0.072 0.000 1.198 82 Q HN 0.721 nan 8.270 nan 0.000 0.429 83 V N 3.295 123.308 119.914 0.165 0.000 2.644 83 V HA 0.645 4.765 4.120 0.000 0.000 0.295 83 V C 0.336 176.484 176.094 0.089 0.000 1.053 83 V CA -0.536 61.842 62.300 0.130 0.000 0.987 83 V CB 1.143 33.058 31.823 0.154 0.000 1.006 83 V HN 1.024 nan 8.190 nan 0.000 0.472 84 A N 6.337 129.195 122.820 0.063 0.000 2.586 84 A HA 0.255 4.575 4.320 0.000 0.000 0.231 84 A C -1.853 175.760 177.584 0.048 0.000 1.055 84 A CA -0.508 51.557 52.037 0.046 0.000 0.756 84 A CB -0.587 18.433 19.000 0.034 0.000 0.988 84 A HN 0.728 nan 8.150 nan 0.000 0.509 85 P HA 0.201 nan 4.420 nan 0.000 0.263 85 P C 0.874 178.193 177.300 0.033 0.000 1.195 85 P CA 1.389 64.511 63.100 0.036 0.000 0.762 85 P CB 0.719 32.435 31.700 0.027 0.000 0.799 86 G N 2.705 111.527 108.800 0.036 0.000 2.339 86 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 86 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 86 G C 0.105 175.025 174.900 0.034 0.000 1.015 86 G CA -0.336 44.782 45.100 0.031 0.000 0.635 86 G HN 0.607 nan 8.290 nan 0.000 0.499 87 Q N 0.726 120.550 119.800 0.041 0.000 2.237 87 Q HA 0.670 5.010 4.340 0.000 0.000 0.219 87 Q C 0.098 176.131 176.000 0.055 0.000 0.999 87 Q CA -0.086 55.738 55.803 0.034 0.000 0.959 87 Q CB 1.082 29.835 28.738 0.025 0.000 1.173 87 Q HN 0.670 nan 8.270 nan 0.000 0.527 88 K N -1.160 119.246 120.400 0.011 0.000 2.607 88 K HA 0.470 4.790 4.320 0.000 0.000 0.287 88 K C -1.433 175.037 176.600 -0.217 0.000 0.996 88 K CA -0.793 55.493 56.287 -0.002 0.000 0.876 88 K CB 0.927 33.465 32.500 0.064 0.000 1.496 88 K HN 0.507 nan 8.250 nan 0.000 0.415 89 I N 3.302 123.536 120.570 -0.560 0.000 2.361 89 I HA 0.077 4.247 4.170 0.000 0.000 0.282 89 I C 0.904 176.789 176.117 -0.386 0.000 1.075 89 I CA -0.688 60.257 61.300 -0.593 0.000 1.205 89 I CB 1.147 38.509 38.000 -1.063 0.000 1.406 89 I HN 0.680 nan 8.210 nan 0.000 0.481 90 E N 4.084 124.169 120.200 -0.192 0.000 2.113 90 E HA -0.321 4.030 4.350 0.000 0.000 0.210 90 E C 2.216 178.748 176.600 -0.115 0.000 1.040 90 E CA 1.852 58.187 56.400 -0.109 0.000 0.847 90 E CB -0.339 29.334 29.700 -0.046 0.000 0.755 90 E HN 0.789 nan 8.360 nan 0.000 0.459 91 A N 1.582 124.328 122.820 -0.124 0.000 1.884 91 A HA -0.181 4.139 4.320 0.000 0.000 0.219 91 A C 2.252 179.771 177.584 -0.109 0.000 1.197 91 A CA 1.594 53.580 52.037 -0.085 0.000 0.637 91 A CB -0.870 18.092 19.000 -0.063 0.000 0.827 91 A HN 0.263 nan 8.150 nan 0.000 0.450 92 L N 0.300 121.386 121.223 -0.229 0.000 2.713 92 L HA 0.035 4.375 4.340 0.000 0.000 0.245 92 L C -0.161 176.631 176.870 -0.130 0.000 1.169 92 L CA -0.068 54.665 54.840 -0.178 0.000 0.962 92 L CB -0.332 41.530 42.059 -0.329 0.000 1.161 92 L HN 0.239 nan 8.230 nan 0.000 0.427 93 E N 0.700 120.853 120.200 -0.079 0.000 2.136 93 E HA 0.382 4.732 4.350 0.000 0.000 0.246 93 E C 0.643 177.246 176.600 0.004 0.000 1.017 93 E CA 0.024 56.409 56.400 -0.025 0.000 0.883 93 E CB 1.201 30.881 29.700 -0.033 0.000 1.199 93 E HN 0.334 nan 8.360 nan 0.000 0.447 94 G N 0.327 109.143 108.800 0.026 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 0.029 174.894 174.900 -0.057 0.000 1.213 94 G CA 0.463 45.561 45.100 -0.004 0.000 1.027 94 G HN 0.642 nan 8.290 nan 0.000 0.352 95 L N 0.000 121.200 121.223 -0.038 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