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 3kni_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 0.000 174.654 174.700 -0.076 0.000 1.109 3 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 3 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 4 A N -0.025 122.724 122.820 -0.118 0.000 1.254 4 A HA -0.264 4.056 4.320 0.000 0.000 0.239 4 A C 1.255 178.702 177.584 -0.227 0.000 0.901 4 A CA 1.834 53.723 52.037 -0.246 0.000 1.095 4 A CB -2.704 16.039 19.000 -0.429 0.000 1.471 4 A HN 1.403 nan 8.150 nan 0.000 0.723 5 Y N 1.448 121.701 120.300 -0.078 0.000 2.639 5 Y HA -0.069 4.481 4.550 0.000 0.000 0.297 5 Y C 2.064 177.943 175.900 -0.034 0.000 1.151 5 Y CA 0.869 58.925 58.100 -0.074 0.000 1.335 5 Y CB -0.047 38.383 38.460 -0.050 0.000 0.994 5 Y HN 0.524 nan 8.280 nan 0.000 0.548 6 D N -0.687 119.774 120.400 0.102 0.000 2.183 6 D HA -0.100 4.540 4.640 0.000 0.000 0.205 6 D C 2.200 178.557 176.300 0.095 0.000 0.962 6 D CA 1.005 55.062 54.000 0.095 0.000 0.849 6 D CB -0.121 40.732 40.800 0.088 0.000 0.978 6 D HN 0.202 nan 8.370 nan 0.000 0.488 7 V N 1.296 121.249 119.914 0.064 0.000 2.548 7 V HA -0.077 4.043 4.120 0.000 0.000 0.249 7 V C 1.447 177.581 176.094 0.066 0.000 1.055 7 V CA 0.743 63.089 62.300 0.076 0.000 1.065 7 V CB -0.078 31.748 31.823 0.004 0.000 0.681 7 V HN 0.113 nan 8.190 nan 0.000 0.462 8 I N 0.958 121.535 120.570 0.013 0.000 2.291 8 I HA 0.165 4.335 4.170 0.000 0.000 0.290 8 I C 0.850 177.035 176.117 0.114 0.000 1.050 8 I CA -0.069 61.236 61.300 0.007 0.000 1.245 8 I CB 1.200 39.093 38.000 -0.178 0.000 1.405 8 I HN 0.166 nan 8.210 nan 0.000 0.478 9 L N 5.851 127.193 121.223 0.198 0.000 2.121 9 L HA 0.357 4.697 4.340 0.000 0.000 0.200 9 L C 0.970 178.002 176.870 0.270 0.000 1.077 9 L CA 0.506 55.478 54.840 0.219 0.000 0.766 9 L CB -0.232 41.965 42.059 0.229 0.000 0.931 9 L HN 0.698 nan 8.230 nan 0.000 0.452 10 A N -1.098 121.955 122.820 0.388 0.000 2.586 10 A HA 0.712 5.033 4.320 0.000 0.000 0.290 10 A C -2.811 175.001 177.584 0.381 0.000 1.086 10 A CA -0.747 51.527 52.037 0.395 0.000 0.665 10 A CB 1.210 20.471 19.000 0.434 0.000 1.279 10 A HN -0.111 nan 8.150 nan 0.000 0.423 11 P HA 0.496 nan 4.420 nan 0.000 0.295 11 P C 1.129 178.287 177.300 -0.236 0.000 1.319 11 P CA 0.499 63.614 63.100 0.025 0.000 0.940 11 P CB 1.662 33.425 31.700 0.105 0.000 1.192 12 V N 1.074 120.687 119.914 -0.503 0.000 2.461 12 V HA -0.405 3.715 4.120 0.000 0.000 0.210 12 V C 1.616 177.449 176.094 -0.436 0.000 0.934 12 V CA 2.341 64.293 62.300 -0.581 0.000 1.107 12 V CB -2.623 28.949 31.823 -0.419 0.000 0.916 12 V HN 0.657 nan 8.190 nan 0.000 0.512 13 L N -0.857 120.119 121.223 -0.411 0.000 4.406 13 L HA -0.135 4.205 4.340 0.000 0.000 0.406 13 L C 0.457 177.085 176.870 -0.404 0.000 1.133 13 L CA 0.629 55.279 54.840 -0.318 0.000 0.974 13 L CB -1.906 40.180 42.059 0.045 0.000 2.152 13 L HN 1.075 nan 8.230 nan 0.000 0.736 14 S N -0.396 114.917 115.700 -0.645 0.000 2.451 14 S HA 0.414 4.884 4.470 0.000 0.000 0.301 14 S C 0.946 175.308 174.600 -0.397 0.000 1.116 14 S CA -0.188 57.788 58.200 -0.373 0.000 1.093 14 S CB 2.409 65.454 63.200 -0.258 0.000 1.017 14 S HN 0.289 nan 8.310 nan 0.000 0.482 15 E N 3.780 123.949 120.200 -0.053 0.000 2.187 15 E HA -0.199 4.151 4.350 0.000 0.000 0.199 15 E C 1.695 178.273 176.600 -0.036 0.000 1.004 15 E CA 1.824 58.280 56.400 0.093 0.000 0.813 15 E CB -0.054 29.682 29.700 0.060 0.000 0.736 15 E HN 0.747 nan 8.360 nan 0.000 0.468 16 K N -0.734 119.603 120.400 -0.106 0.000 2.057 16 K HA -0.055 4.265 4.320 0.000 0.000 0.206 16 K C 1.975 178.471 176.600 -0.173 0.000 1.050 16 K CA 1.167 57.387 56.287 -0.112 0.000 0.935 16 K CB -0.256 32.186 32.500 -0.098 0.000 0.715 16 K HN 0.151 nan 8.250 nan 0.000 0.439 17 A N 0.574 123.217 122.820 -0.295 0.000 1.835 17 A HA -0.178 4.142 4.320 0.000 0.000 0.215 17 A C 1.963 179.339 177.584 -0.346 0.000 1.199 17 A CA 1.685 53.517 52.037 -0.343 0.000 0.615 17 A CB -1.254 17.448 19.000 -0.496 0.000 0.838 17 A HN 0.421 nan 8.150 nan 0.000 0.444 18 Y N 0.024 120.047 120.300 -0.462 0.000 2.132 18 Y HA -0.246 4.305 4.550 0.000 0.000 0.280 18 Y C 2.760 178.351 175.900 -0.514 0.000 1.193 18 Y CA 0.747 58.282 58.100 -0.941 0.000 1.157 18 Y CB -1.189 36.870 38.460 -0.669 0.000 0.966 18 Y HN 0.316 nan 8.280 nan 0.000 0.511 19 A N -0.154 122.588 122.820 -0.130 0.000 2.292 19 A HA 0.029 4.349 4.320 0.000 0.000 0.209 19 A C 2.338 179.883 177.584 -0.066 0.000 1.209 19 A CA 1.461 53.449 52.037 -0.082 0.000 0.746 19 A CB -1.241 17.722 19.000 -0.062 0.000 0.764 19 A HN 0.522 nan 8.150 nan 0.000 0.492 20 G N -2.151 106.619 108.800 -0.051 0.000 2.748 20 G HA2 0.169 4.129 3.960 0.000 0.000 0.204 20 G HA3 0.169 4.129 3.960 0.000 0.000 0.204 20 G C 1.207 176.092 174.900 -0.025 0.000 1.095 20 G CA 0.242 45.320 45.100 -0.036 0.000 0.775 20 G HN 0.469 nan 8.290 nan 0.000 0.531 21 F N 2.095 121.850 119.950 -0.325 0.000 2.087 21 F HA -0.218 4.309 4.527 0.000 0.000 0.299 21 F C 3.216 178.841 175.800 -0.292 0.000 1.100 21 F CA 0.683 58.410 58.000 -0.454 0.000 1.226 21 F CB -0.069 38.830 39.000 -0.168 0.000 0.983 21 F HN 0.252 nan 8.300 nan 0.000 0.479 22 A N -0.076 122.779 122.820 0.057 0.000 1.881 22 A HA -0.252 4.068 4.320 0.000 0.000 0.219 22 A C 1.454 179.028 177.584 -0.016 0.000 1.215 22 A CA 2.048 54.096 52.037 0.019 0.000 0.648 22 A CB -0.856 18.146 19.000 0.003 0.000 0.832 22 A HN 0.371 nan 8.150 nan 0.000 0.455 23 E N -1.934 118.237 120.200 -0.048 0.000 4.452 23 E HA 0.410 4.760 4.350 0.000 0.000 0.538 23 E C 1.688 178.233 176.600 -0.091 0.000 0.919 23 E CA 0.621 56.992 56.400 -0.048 0.000 3.456 23 E CB -0.339 29.334 29.700 -0.045 0.000 2.092 23 E HN 0.288 nan 8.360 nan 0.000 0.530 24 G N -0.640 108.112 108.800 -0.080 0.000 3.020 24 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 24 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 24 G C -0.356 174.430 174.900 -0.189 0.000 1.144 24 G CA -0.224 44.840 45.100 -0.060 0.000 0.760 24 G HN 0.024 nan 8.290 nan 0.000 0.548 25 K N 1.522 121.779 120.400 -0.238 0.000 2.307 25 K HA 0.230 4.551 4.320 0.000 0.000 0.285 25 K C -1.300 175.037 176.600 -0.438 0.000 1.073 25 K CA 0.134 56.282 56.287 -0.230 0.000 0.996 25 K CB 0.021 32.442 32.500 -0.131 0.000 0.994 25 K HN 0.286 nan 8.250 nan 0.000 0.452 26 Y N 1.047 121.220 120.300 -0.211 0.000 2.334 26 Y HA 0.190 4.740 4.550 0.000 0.000 0.336 26 Y C 0.698 176.115 175.900 -0.805 0.000 0.960 26 Y CA -0.983 56.796 58.100 -0.534 0.000 1.164 26 Y CB 1.652 39.814 38.460 -0.496 0.000 1.155 26 Y HN 0.434 nan 8.280 nan 0.000 0.478 27 T N 2.194 116.325 114.554 -0.704 0.000 2.859 27 T HA 0.793 5.143 4.350 0.000 0.000 0.281 27 T C -0.968 173.136 174.700 -0.995 0.000 1.005 27 T CA -0.472 61.212 62.100 -0.694 0.000 1.025 27 T CB 0.358 68.992 68.868 -0.391 0.000 0.977 27 T HN 0.273 nan 8.240 nan 0.000 0.458 28 F N 0.725 120.608 119.950 -0.111 0.000 2.588 28 F HA 0.595 5.122 4.527 0.000 0.000 0.314 28 F C -0.522 175.238 175.800 -0.065 0.000 1.069 28 F CA -2.095 55.841 58.000 -0.106 0.000 0.931 28 F CB 1.017 40.055 39.000 0.063 0.000 1.260 28 F HN 0.618 nan 8.300 nan 0.000 0.465 29 W N 2.070 123.513 121.300 0.238 0.000 2.253 29 W HA 0.538 5.199 4.660 0.000 0.000 0.322 29 W C -0.166 176.452 176.519 0.164 0.000 1.342 29 W CA -0.594 56.841 57.345 0.149 0.000 1.218 29 W CB 1.005 30.531 29.460 0.111 0.000 1.205 29 W HN 0.435 nan 8.180 nan 0.000 0.551 30 V N 3.100 123.236 119.914 0.370 0.000 2.971 30 V HA 0.320 4.440 4.120 0.000 0.000 0.309 30 V C -0.375 175.859 176.094 0.233 0.000 1.130 30 V CA -1.261 61.189 62.300 0.250 0.000 0.964 30 V CB 1.413 33.349 31.823 0.188 0.000 1.029 30 V HN 0.638 nan 8.190 nan 0.000 0.427 31 H N 7.197 126.319 119.070 0.087 0.000 3.232 31 H HA 0.067 4.623 4.556 0.000 0.000 0.276 31 H C -1.327 174.033 175.328 0.053 0.000 0.882 31 H CA -0.021 56.065 56.048 0.063 0.000 1.415 31 H CB 1.263 31.050 29.762 0.042 0.000 1.405 31 H HN 0.672 nan 8.280 nan 0.000 0.543 32 P HA -0.220 nan 4.420 nan 0.000 0.222 32 P C 0.589 178.016 177.300 0.212 0.000 1.142 32 P CA 1.262 64.526 63.100 0.274 0.000 0.788 32 P CB 0.313 32.219 31.700 0.343 0.000 0.767 33 K N -0.798 119.684 120.400 0.137 0.000 2.379 33 K HA 0.227 4.547 4.320 0.000 0.000 0.194 33 K C 1.504 177.983 176.600 -0.202 0.000 1.031 33 K CA -0.007 56.208 56.287 -0.119 0.000 1.037 33 K CB -0.267 32.052 32.500 -0.302 0.000 0.824 33 K HN 0.100 nan 8.250 nan 0.000 0.516 34 A N 1.646 124.347 122.820 -0.199 0.000 2.297 34 A HA 0.210 4.530 4.320 0.000 0.000 0.279 34 A C 0.628 178.170 177.584 -0.069 0.000 1.219 34 A CA 0.662 52.624 52.037 -0.125 0.000 0.827 34 A CB -0.047 18.930 19.000 -0.038 0.000 1.129 34 A HN 0.353 nan 8.150 nan 0.000 0.511 35 T N -3.617 110.908 114.554 -0.049 0.000 2.792 35 T HA 0.456 4.806 4.350 0.000 0.000 0.303 35 T C 0.119 174.806 174.700 -0.022 0.000 1.310 35 T CA -0.825 61.255 62.100 -0.033 0.000 1.007 35 T CB 1.251 70.098 68.868 -0.035 0.000 1.335 35 T HN 0.440 nan 8.240 nan 0.000 0.504 36 K N 0.208 120.600 120.400 -0.013 0.000 2.574 36 K HA 0.012 4.332 4.320 0.000 0.000 0.193 36 K C 1.170 177.763 176.600 -0.012 0.000 1.035 36 K CA 0.941 57.225 56.287 -0.005 0.000 0.982 36 K CB -0.293 32.207 32.500 -0.000 0.000 0.795 36 K HN 0.627 nan 8.250 nan 0.000 0.491 37 T N -0.049 114.491 114.554 -0.022 0.000 3.056 37 T HA 0.004 4.355 4.350 0.000 0.000 0.243 37 T C 1.647 176.321 174.700 -0.044 0.000 0.995 37 T CA 0.095 62.177 62.100 -0.029 0.000 1.091 37 T CB 0.293 69.144 68.868 -0.029 0.000 0.990 37 T HN 0.183 nan 8.240 nan 0.000 0.464 38 E N 1.027 121.198 120.200 -0.048 0.000 2.038 38 E HA -0.102 4.248 4.350 0.000 0.000 0.195 38 E C 2.038 178.594 176.600 -0.073 0.000 1.000 38 E CA 1.012 57.375 56.400 -0.063 0.000 0.803 38 E CB -0.100 29.561 29.700 -0.064 0.000 0.750 38 E HN 0.189 nan 8.360 nan 0.000 0.448 39 I N 1.423 121.960 120.570 -0.054 0.000 2.068 39 I HA -0.373 3.797 4.170 0.000 0.000 0.238 39 I C 2.376 178.441 176.117 -0.086 0.000 1.046 39 I CA 1.675 62.941 61.300 -0.057 0.000 1.306 39 I CB -1.196 36.801 38.000 -0.006 0.000 1.023 39 I HN 0.211 nan 8.210 nan 0.000 0.399 40 K N 1.090 121.458 120.400 -0.054 0.000 1.986 40 K HA -0.278 4.043 4.320 0.000 0.000 0.230 40 K C 1.894 178.433 176.600 -0.101 0.000 1.048 40 K CA 2.511 58.765 56.287 -0.055 0.000 1.008 40 K CB -0.326 32.153 32.500 -0.036 0.000 0.737 40 K HN 0.366 nan 8.250 nan 0.000 0.447 41 N N -0.085 118.555 118.700 -0.100 0.000 2.027 41 N HA -0.287 4.453 4.740 0.000 0.000 0.200 41 N C 1.899 177.292 175.510 -0.195 0.000 1.042 41 N CA 1.628 54.600 53.050 -0.129 0.000 0.871 41 N CB -0.394 38.025 38.487 -0.112 0.000 1.063 41 N HN 0.435 nan 8.380 nan 0.000 0.438 42 A N 1.177 123.872 122.820 -0.207 0.000 1.927 42 A HA -0.158 4.162 4.320 0.000 0.000 0.220 42 A C 2.558 179.900 177.584 -0.403 0.000 1.185 42 A CA 1.694 53.556 52.037 -0.292 0.000 0.639 42 A CB -0.938 17.921 19.000 -0.235 0.000 0.820 42 A HN 0.173 nan 8.150 nan 0.000 0.451 43 V N 0.123 119.829 119.914 -0.347 0.000 2.223 43 V HA -0.270 3.850 4.120 0.000 0.000 0.244 43 V C 2.495 178.366 176.094 -0.371 0.000 1.045 43 V CA 2.201 64.250 62.300 -0.419 0.000 1.000 43 V CB -0.933 30.772 31.823 -0.196 0.000 0.635 43 V HN 0.608 nan 8.190 nan 0.000 0.445 44 E N 0.635 120.708 120.200 -0.212 0.000 2.065 44 E HA -0.300 4.050 4.350 0.000 0.000 0.201 44 E C 2.280 178.765 176.600 -0.192 0.000 1.016 44 E CA 2.436 58.746 56.400 -0.150 0.000 0.818 44 E CB -0.602 29.035 29.700 -0.106 0.000 0.749 44 E HN 0.794 nan 8.360 nan 0.000 0.453 45 T N -1.682 112.724 114.554 -0.247 0.000 3.072 45 T HA 0.156 4.507 4.350 0.000 0.000 0.266 45 T C 1.752 176.266 174.700 -0.310 0.000 1.127 45 T CA 0.931 62.880 62.100 -0.251 0.000 1.107 45 T CB 0.189 68.891 68.868 -0.277 0.000 0.910 45 T HN 0.166 nan 8.240 nan 0.000 0.513 46 A N 0.395 122.924 122.820 -0.485 0.000 2.014 46 A HA 0.473 4.793 4.320 0.000 0.000 0.210 46 A C 1.226 178.611 177.584 -0.332 0.000 1.188 46 A CA 0.087 51.807 52.037 -0.528 0.000 0.731 46 A CB -0.127 18.318 19.000 -0.925 0.000 0.858 46 A HN 0.518 nan 8.150 nan 0.000 0.464 47 F N 0.361 120.262 119.950 -0.082 0.000 2.683 47 F HA 0.298 4.825 4.527 0.000 0.000 0.306 47 F C 0.162 175.921 175.800 -0.069 0.000 1.102 47 F CA -0.965 56.986 58.000 -0.082 0.000 1.244 47 F CB -0.245 38.676 39.000 -0.133 0.000 1.029 47 F HN 0.062 nan 8.300 nan 0.000 0.545 48 K N 1.339 121.761 120.400 0.036 0.000 4.075 48 K HA -0.141 4.179 4.320 0.000 0.000 0.278 48 K C -0.103 176.512 176.600 0.025 0.000 0.862 48 K CA 0.743 57.036 56.287 0.010 0.000 0.762 48 K CB -1.846 30.665 32.500 0.018 0.000 1.660 48 K HN 0.373 nan 8.250 nan 0.000 0.437 49 V N -2.560 117.366 119.914 0.019 0.000 3.149 49 V HA 0.703 4.823 4.120 0.000 0.000 0.310 49 V C -0.968 175.133 176.094 0.013 0.000 1.353 49 V CA -0.845 61.472 62.300 0.027 0.000 1.040 49 V CB 2.341 34.194 31.823 0.051 0.000 1.136 49 V HN 0.397 nan 8.190 nan 0.000 0.477 50 K N 0.153 120.568 120.400 0.025 0.000 2.507 50 K HA 0.721 5.042 4.320 0.000 0.000 0.251 50 K C -1.860 174.759 176.600 0.032 0.000 0.943 50 K CA -0.572 55.725 56.287 0.017 0.000 0.794 50 K CB 2.306 34.813 32.500 0.013 0.000 1.188 50 K HN 0.694 nan 8.250 nan 0.000 0.428 51 V N 4.674 124.603 119.914 0.025 0.000 2.509 51 V HA 0.139 4.259 4.120 0.000 0.000 0.284 51 V C 0.791 176.903 176.094 0.029 0.000 1.047 51 V CA -0.296 62.027 62.300 0.039 0.000 0.952 51 V CB 1.520 33.363 31.823 0.034 0.000 0.988 51 V HN 0.774 nan 8.190 nan 0.000 0.469 52 V N 3.592 123.528 119.914 0.037 0.000 2.743 52 V HA 0.203 4.324 4.120 0.000 0.000 0.237 52 V C 0.607 176.715 176.094 0.024 0.000 1.113 52 V CA 0.752 63.068 62.300 0.027 0.000 1.141 52 V CB 0.278 32.117 31.823 0.028 0.000 0.873 52 V HN 0.831 nan 8.190 nan 0.000 0.486 53 K N 0.517 120.936 120.400 0.031 0.000 2.375 53 K HA 0.642 4.963 4.320 0.000 0.000 0.249 53 K C -1.879 174.742 176.600 0.036 0.000 0.942 53 K CA -0.381 55.922 56.287 0.027 0.000 0.806 53 K CB 2.604 35.117 32.500 0.022 0.000 1.227 53 K HN 0.030 nan 8.250 nan 0.000 0.430 54 V N 2.320 122.252 119.914 0.030 0.000 2.588 54 V HA 0.402 4.522 4.120 0.000 0.000 0.304 54 V C -0.858 175.253 176.094 0.028 0.000 1.042 54 V CA -0.912 61.410 62.300 0.037 0.000 0.877 54 V CB 1.527 33.368 31.823 0.030 0.000 0.996 54 V HN 0.874 nan 8.190 nan 0.000 0.425 55 N N 2.100 120.819 118.700 0.031 0.000 2.399 55 N HA 0.686 5.426 4.740 0.000 0.000 0.284 55 N C -0.676 174.844 175.510 0.017 0.000 1.025 55 N CA -0.458 52.602 53.050 0.018 0.000 0.885 55 N CB 2.495 40.987 38.487 0.008 0.000 1.339 55 N HN 0.871 nan 8.380 nan 0.000 0.487 56 T N 0.027 114.588 114.554 0.011 0.000 2.924 56 T HA 0.754 5.104 4.350 0.000 0.000 0.291 56 T C -0.922 173.778 174.700 0.000 0.000 1.045 56 T CA -0.806 61.295 62.100 0.003 0.000 1.015 56 T CB 1.567 70.427 68.868 -0.014 0.000 1.103 56 T HN 0.277 nan 8.240 nan 0.000 0.496 57 L N -0.504 120.714 121.223 -0.007 0.000 2.787 57 L HA 0.430 4.770 4.340 0.000 0.000 0.260 57 L C -1.297 175.601 176.870 0.046 0.000 0.921 57 L CA -0.774 54.081 54.840 0.025 0.000 0.984 57 L CB 0.205 42.291 42.059 0.044 0.000 1.519 57 L HN 0.859 nan 8.230 nan 0.000 0.452 58 H N 2.122 121.240 119.070 0.081 0.000 2.886 58 H HA 0.384 4.940 4.556 0.000 0.000 0.329 58 H C -0.520 174.864 175.328 0.094 0.000 1.044 58 H CA 0.422 56.523 56.048 0.089 0.000 1.456 58 H CB 2.093 31.894 29.762 0.065 0.000 1.464 58 H HN 0.501 nan 8.280 nan 0.000 0.573 59 V N 6.622 126.697 119.914 0.269 0.000 2.304 59 V HA 0.106 4.226 4.120 0.000 0.000 0.278 59 V C 0.580 176.753 176.094 0.131 0.000 1.018 59 V CA -0.660 61.754 62.300 0.190 0.000 0.814 59 V CB 0.836 32.793 31.823 0.223 0.000 1.021 59 V HN 0.691 nan 8.190 nan 0.000 0.440 60 R N 3.841 124.397 120.500 0.093 0.000 2.619 60 R HA 0.173 4.513 4.340 0.000 0.000 0.268 60 R C 0.763 177.080 176.300 0.029 0.000 0.990 60 R CA 0.707 56.834 56.100 0.045 0.000 1.092 60 R CB 0.439 30.757 30.300 0.030 0.000 0.935 60 R HN 0.776 nan 8.270 nan 0.000 0.415 61 G N 2.814 111.619 108.800 0.009 0.000 2.594 61 G HA2 0.035 3.995 3.960 0.000 0.000 0.243 61 G HA3 0.035 3.995 3.960 0.000 0.000 0.243 61 G C -0.835 174.064 174.900 -0.002 0.000 1.229 61 G CA -0.470 44.625 45.100 -0.009 0.000 0.843 61 G HN 0.593 nan 8.290 nan 0.000 0.578 62 K N 0.302 120.698 120.400 -0.008 0.000 2.240 62 K HA 0.243 4.563 4.320 0.000 0.000 0.271 62 K C 0.231 176.830 176.600 -0.002 0.000 1.018 62 K CA -0.548 55.739 56.287 0.000 0.000 0.874 62 K CB 0.721 33.222 32.500 0.001 0.000 1.098 62 K HN 0.601 nan 8.250 nan 0.000 0.458 63 K N 3.475 123.876 120.400 0.003 0.000 2.234 63 K HA 0.273 4.593 4.320 0.000 0.000 0.282 63 K C -0.766 175.839 176.600 0.008 0.000 1.039 63 K CA -0.388 55.902 56.287 0.004 0.000 0.928 63 K CB 1.330 33.833 32.500 0.006 0.000 1.039 63 K HN 0.310 nan 8.250 nan 0.000 0.470 64 K N 1.729 122.135 120.400 0.011 0.000 2.126 64 K HA 0.523 4.843 4.320 0.000 0.000 0.245 64 K C -1.015 175.601 176.600 0.026 0.000 1.068 64 K CA -1.333 54.963 56.287 0.015 0.000 0.877 64 K CB 1.733 34.240 32.500 0.013 0.000 1.406 64 K HN 0.830 nan 8.250 nan 0.000 0.490 65 R N -0.174 120.346 120.500 0.032 0.000 2.710 65 R HA 0.479 4.819 4.340 0.000 0.000 0.270 65 R C -1.575 174.762 176.300 0.062 0.000 1.021 65 R CA -0.948 55.184 56.100 0.054 0.000 0.889 65 R CB 0.913 31.238 30.300 0.041 0.000 1.243 65 R HN 0.463 nan 8.270 nan 0.000 0.464 66 L N 2.541 123.828 121.223 0.106 0.000 2.556 66 L HA 0.383 4.724 4.340 0.000 0.000 0.243 66 L C 0.190 177.157 176.870 0.163 0.000 1.331 66 L CA 0.777 55.682 54.840 0.107 0.000 0.927 66 L CB 0.671 42.779 42.059 0.083 0.000 1.219 66 L HN 1.226 nan 8.230 nan 0.000 0.490 67 G N 3.294 112.154 108.800 0.098 0.000 2.527 67 G HA2 -0.371 3.589 3.960 0.000 0.000 0.218 67 G HA3 -0.371 3.589 3.960 0.000 0.000 0.218 67 G C 0.629 175.537 174.900 0.013 0.000 1.177 67 G CA 0.619 45.766 45.100 0.078 0.000 0.695 67 G HN 0.700 nan 8.290 nan 0.000 0.517 68 R N -1.678 118.813 120.500 -0.016 0.000 2.289 68 R HA 0.272 4.612 4.340 0.000 0.000 0.176 68 R C -0.380 175.743 176.300 -0.295 0.000 0.625 68 R CA -0.058 55.925 56.100 -0.196 0.000 0.896 68 R CB -0.728 29.380 30.300 -0.320 0.000 1.430 68 R HN 0.477 nan 8.270 nan 0.000 0.473 69 Y N 1.547 121.846 120.300 -0.003 0.000 2.350 69 Y HA 0.427 4.977 4.550 0.000 0.000 0.340 69 Y C 0.266 176.163 175.900 -0.004 0.000 1.006 69 Y CA -0.998 57.100 58.100 -0.004 0.000 1.166 69 Y CB 1.383 39.840 38.460 -0.004 0.000 1.168 69 Y HN -0.018 nan 8.280 nan 0.000 0.502 70 L N 4.745 126.028 121.223 0.100 0.000 2.375 70 L HA 0.419 4.760 4.340 0.000 0.000 0.276 70 L C 0.552 177.456 176.870 0.057 0.000 1.162 70 L CA 0.032 54.907 54.840 0.057 0.000 0.991 70 L CB -0.493 41.579 42.059 0.022 0.000 1.315 70 L HN 0.867 nan 8.230 nan 0.000 0.431 71 G N 2.633 111.465 108.800 0.054 0.000 2.932 71 G HA2 0.625 4.585 3.960 0.000 0.000 0.283 71 G HA3 0.625 4.585 3.960 0.000 0.000 0.283 71 G C -1.302 173.608 174.900 0.017 0.000 1.336 71 G CA -0.529 44.592 45.100 0.034 0.000 1.056 71 G HN 0.276 nan 8.290 nan 0.000 0.522 72 K N -0.564 119.840 120.400 0.006 0.000 2.350 72 K HA 0.582 4.902 4.320 0.000 0.000 0.241 72 K C -0.157 176.435 176.600 -0.014 0.000 0.994 72 K CA -0.673 55.612 56.287 -0.003 0.000 0.839 72 K CB 2.045 34.543 32.500 -0.005 0.000 1.244 72 K HN 0.355 nan 8.250 nan 0.000 0.443 73 R N 1.728 122.216 120.500 -0.021 0.000 2.457 73 R HA 0.377 4.717 4.340 0.000 0.000 0.284 73 R C -2.124 174.150 176.300 -0.044 0.000 1.024 73 R CA -1.896 54.181 56.100 -0.039 0.000 1.025 73 R CB 0.732 31.003 30.300 -0.048 0.000 1.063 73 R HN 0.508 nan 8.270 nan 0.000 0.493 74 P HA -0.037 nan 4.420 nan 0.000 0.267 74 P C -1.109 176.160 177.300 -0.052 0.000 1.200 74 P CA 0.067 63.135 63.100 -0.053 0.000 0.772 74 P CB 0.492 32.151 31.700 -0.068 0.000 0.855 75 D N 2.245 122.632 120.400 -0.021 0.000 2.350 75 D HA 0.295 4.936 4.640 0.000 0.000 0.249 75 D C 0.727 177.048 176.300 0.035 0.000 1.119 75 D CA 0.138 54.144 54.000 0.010 0.000 0.886 75 D CB 0.570 41.383 40.800 0.021 0.000 1.195 75 D HN 0.269 nan 8.370 nan 0.000 0.437 76 R N 1.195 121.732 120.500 0.062 0.000 3.084 76 R HA 0.704 5.044 4.340 0.000 0.000 0.234 76 R C -0.479 175.956 176.300 0.226 0.000 1.433 76 R CA -1.116 55.036 56.100 0.087 0.000 1.053 76 R CB 1.312 31.570 30.300 -0.071 0.000 1.449 76 R HN 0.220 nan 8.270 nan 0.000 0.505 77 K N 0.818 121.339 120.400 0.201 0.000 2.525 77 K HA 0.303 4.623 4.320 0.000 0.000 0.254 77 K C -1.790 174.961 176.600 0.251 0.000 0.934 77 K CA -0.775 55.568 56.287 0.093 0.000 0.802 77 K CB 1.601 34.019 32.500 -0.137 0.000 1.295 77 K HN 0.666 nan 8.250 nan 0.000 0.433 78 K N 1.750 122.273 120.400 0.204 0.000 2.426 78 K HA 0.788 5.108 4.320 0.000 0.000 0.251 78 K C -1.522 175.117 176.600 0.065 0.000 0.941 78 K CA -0.943 55.452 56.287 0.179 0.000 0.808 78 K CB 2.215 34.751 32.500 0.060 0.000 1.265 78 K HN 0.470 nan 8.250 nan 0.000 0.432 79 A N 2.978 125.848 122.820 0.083 0.000 2.350 79 A HA 0.748 5.068 4.320 0.000 0.000 0.318 79 A C -1.050 176.569 177.584 0.058 0.000 1.132 79 A CA -0.981 51.108 52.037 0.087 0.000 0.811 79 A CB 1.337 20.426 19.000 0.148 0.000 1.313 79 A HN 0.832 nan 8.150 nan 0.000 0.454 80 I N 2.027 122.628 120.570 0.052 0.000 2.588 80 I HA 0.391 4.561 4.170 0.000 0.000 0.278 80 I C -1.153 175.002 176.117 0.064 0.000 1.144 80 I CA -0.335 60.970 61.300 0.009 0.000 1.074 80 I CB 0.749 38.706 38.000 -0.070 0.000 1.235 80 I HN 0.472 nan 8.210 nan 0.000 0.472 81 V N 4.488 124.494 119.914 0.154 0.000 2.904 81 V HA 0.565 4.685 4.120 0.000 0.000 0.305 81 V C 0.051 176.225 176.094 0.133 0.000 1.067 81 V CA -0.566 61.825 62.300 0.151 0.000 1.044 81 V CB 1.389 33.337 31.823 0.207 0.000 1.050 81 V HN 0.822 nan 8.190 nan 0.000 0.475 82 Q N 1.664 121.522 119.800 0.097 0.000 2.257 82 Q HA 0.678 5.018 4.340 0.000 0.000 0.262 82 Q C -0.806 175.255 176.000 0.103 0.000 0.997 82 Q CA -0.577 55.275 55.803 0.082 0.000 0.873 82 Q CB 2.006 30.772 28.738 0.046 0.000 1.312 82 Q HN 0.955 nan 8.270 nan 0.000 0.450 83 V N 0.409 120.389 119.914 0.110 0.000 2.667 83 V HA 0.902 5.022 4.120 0.000 0.000 0.308 83 V C -0.145 175.991 176.094 0.069 0.000 1.048 83 V CA -0.987 61.377 62.300 0.106 0.000 0.928 83 V CB 1.195 33.108 31.823 0.148 0.000 1.004 83 V HN 0.963 nan 8.190 nan 0.000 0.444 84 A N 5.402 128.255 122.820 0.054 0.000 2.537 84 A HA 0.392 4.712 4.320 0.000 0.000 0.260 84 A C -1.498 176.111 177.584 0.042 0.000 1.082 84 A CA -0.679 51.381 52.037 0.039 0.000 0.765 84 A CB -0.873 18.145 19.000 0.030 0.000 1.019 84 A HN 0.884 nan 8.150 nan 0.000 0.507 85 P HA -0.055 nan 4.420 nan 0.000 0.263 85 P C 1.019 178.339 177.300 0.034 0.000 1.162 85 P CA 1.741 64.862 63.100 0.034 0.000 0.758 85 P CB 0.431 32.145 31.700 0.025 0.000 0.773 86 G N 1.889 110.712 108.800 0.039 0.000 2.313 86 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 86 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 86 G C 0.131 175.057 174.900 0.043 0.000 1.023 86 G CA -0.137 44.984 45.100 0.036 0.000 0.626 86 G HN 0.639 nan 8.290 nan 0.000 0.503 87 Q N 0.674 120.505 119.800 0.052 0.000 2.237 87 Q HA 0.677 5.017 4.340 0.000 0.000 0.219 87 Q C 0.105 176.153 176.000 0.080 0.000 0.999 87 Q CA -0.069 55.767 55.803 0.054 0.000 0.959 87 Q CB 0.950 29.718 28.738 0.050 0.000 1.173 87 Q HN 0.660 nan 8.270 nan 0.000 0.527 88 K N -0.909 119.522 120.400 0.051 0.000 2.625 88 K HA 0.462 4.782 4.320 0.000 0.000 0.284 88 K C -1.490 175.025 176.600 -0.142 0.000 0.984 88 K CA -0.728 55.588 56.287 0.048 0.000 0.865 88 K CB 0.789 33.361 32.500 0.119 0.000 1.468 88 K HN 0.447 nan 8.250 nan 0.000 0.407 89 I N 2.841 123.131 120.570 -0.466 0.000 2.307 89 I HA 0.098 4.268 4.170 0.000 0.000 0.289 89 I C 0.867 176.719 176.117 -0.441 0.000 1.021 89 I CA -0.620 60.289 61.300 -0.652 0.000 1.224 89 I CB 1.408 38.674 38.000 -1.224 0.000 1.376 89 I HN 0.662 nan 8.210 nan 0.000 0.470 90 E N 4.618 124.659 120.200 -0.265 0.000 2.152 90 E HA -0.138 4.212 4.350 0.000 0.000 0.192 90 E C 2.104 178.614 176.600 -0.150 0.000 0.983 90 E CA 0.997 57.309 56.400 -0.147 0.000 0.818 90 E CB -0.067 29.583 29.700 -0.084 0.000 0.758 90 E HN 0.788 nan 8.360 nan 0.000 0.467 91 A N 1.735 124.410 122.820 -0.241 0.000 1.908 91 A HA -0.138 4.182 4.320 0.000 0.000 0.218 91 A C 2.375 179.885 177.584 -0.123 0.000 1.181 91 A CA 1.164 53.092 52.037 -0.182 0.000 0.627 91 A CB -0.678 18.160 19.000 -0.269 0.000 0.818 91 A HN 0.174 nan 8.150 nan 0.000 0.445 92 L N -0.569 120.527 121.223 -0.212 0.000 2.109 92 L HA -0.061 4.279 4.340 0.000 0.000 0.207 92 L C 1.222 178.189 176.870 0.161 0.000 1.086 92 L CA 0.496 55.288 54.840 -0.079 0.000 0.760 92 L CB -0.659 41.198 42.059 -0.336 0.000 0.910 92 L HN 0.309 nan 8.230 nan 0.000 0.437 93 E N 1.067 121.328 120.200 0.101 0.000 2.625 93 E HA -0.115 4.235 4.350 0.000 0.000 0.213 93 E C 1.005 177.738 176.600 0.221 0.000 1.386 93 E CA 0.604 57.159 56.400 0.258 0.000 1.145 93 E CB -0.359 29.426 29.700 0.142 0.000 1.140 93 E HN 0.552 nan 8.360 nan 0.000 0.501 94 G N -1.073 107.874 108.800 0.246 0.000 2.553 94 G HA2 0.451 4.411 3.960 0.000 0.000 0.190 94 G HA3 0.451 4.411 3.960 0.000 0.000 0.190 94 G C 0.274 175.225 174.900 0.084 0.000 1.217 94 G CA 0.594 45.768 45.100 0.123 0.000 0.654 94 G HN 0.409 nan 8.290 nan 0.000 0.727 95 L N 0.000 121.323 121.223 0.166 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