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 3kno_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 0.000 174.700 174.700 0.000 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 4 A N 0.228 123.019 122.820 -0.049 0.000 3.102 4 A HA -0.271 4.049 4.320 -0.000 0.000 0.332 4 A C 0.954 178.413 177.584 -0.208 0.000 1.862 4 A CA 1.956 53.900 52.037 -0.154 0.000 0.967 4 A CB -2.514 16.393 19.000 -0.154 0.000 1.442 4 A HN 1.493 nan 8.150 nan 0.000 0.640 5 Y N 1.777 122.058 120.300 -0.031 0.000 2.465 5 Y HA 0.173 4.723 4.550 -0.000 0.000 0.311 5 Y C 1.645 177.529 175.900 -0.027 0.000 1.204 5 Y CA 0.747 58.825 58.100 -0.036 0.000 1.272 5 Y CB 0.114 38.543 38.460 -0.050 0.000 1.083 5 Y HN 0.480 nan 8.280 nan 0.000 0.508 6 D N -1.219 119.219 120.400 0.063 0.000 2.327 6 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 6 D C 2.137 178.446 176.300 0.015 0.000 0.989 6 D CA 0.574 54.586 54.000 0.019 0.000 0.873 6 D CB 0.321 41.096 40.800 -0.041 0.000 0.955 6 D HN 0.207 nan 8.370 nan 0.000 0.515 7 V N 1.602 121.529 119.914 0.021 0.000 2.261 7 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 7 V C 1.451 177.571 176.094 0.044 0.000 1.047 7 V CA 1.022 63.352 62.300 0.049 0.000 1.015 7 V CB -0.118 31.710 31.823 0.008 0.000 0.642 7 V HN 0.111 nan 8.190 nan 0.000 0.446 8 I N 0.306 120.880 120.570 0.008 0.000 2.371 8 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 8 I C 0.729 176.905 176.117 0.098 0.000 1.028 8 I CA 0.063 61.352 61.300 -0.019 0.000 1.345 8 I CB 1.195 39.138 38.000 -0.095 0.000 1.407 8 I HN 0.135 nan 8.210 nan 0.000 0.501 9 L N 5.389 126.709 121.223 0.163 0.000 2.453 9 L HA 0.480 4.820 4.340 -0.000 0.000 0.190 9 L C 0.905 177.929 176.870 0.256 0.000 1.093 9 L CA 0.321 55.279 54.840 0.196 0.000 0.834 9 L CB -0.172 42.006 42.059 0.199 0.000 1.090 9 L HN 0.734 nan 8.230 nan 0.000 0.489 10 A N -0.724 122.322 122.820 0.376 0.000 2.733 10 A HA 0.843 5.163 4.320 -0.000 0.000 0.299 10 A C -2.733 175.146 177.584 0.490 0.000 1.252 10 A CA -0.806 51.479 52.037 0.414 0.000 0.677 10 A CB 0.847 20.091 19.000 0.406 0.000 1.361 10 A HN -0.059 nan 8.150 nan 0.000 0.528 11 P HA 0.495 nan 4.420 nan 0.000 0.303 11 P C 0.755 178.063 177.300 0.012 0.000 1.354 11 P CA 0.109 63.322 63.100 0.189 0.000 1.092 11 P CB 1.809 33.609 31.700 0.167 0.000 1.517 12 V N 0.630 120.405 119.914 -0.230 0.000 2.322 12 V HA -0.286 3.834 4.120 -0.000 0.000 0.227 12 V C 1.072 176.986 176.094 -0.300 0.000 0.952 12 V CA 1.378 63.431 62.300 -0.412 0.000 1.031 12 V CB -2.426 29.116 31.823 -0.469 0.000 0.690 12 V HN 0.619 nan 8.190 nan 0.000 0.518 13 L N -0.009 120.944 121.223 -0.450 0.000 2.649 13 L HA -0.001 4.339 4.340 -0.000 0.000 0.719 13 L C -0.342 176.269 176.870 -0.432 0.000 1.174 13 L CA 0.551 55.149 54.840 -0.403 0.000 1.384 13 L CB -2.044 40.022 42.059 0.012 0.000 2.099 13 L HN 1.309 nan 8.230 nan 0.000 0.951 14 S N -0.717 114.474 115.700 -0.849 0.000 2.680 14 S HA 0.437 4.907 4.470 -0.000 0.000 0.284 14 S C 0.608 174.951 174.600 -0.429 0.000 1.055 14 S CA -0.032 57.919 58.200 -0.414 0.000 0.849 14 S CB 1.533 64.569 63.200 -0.274 0.000 1.068 14 S HN 0.385 nan 8.310 nan 0.000 0.453 15 E N 2.464 122.615 120.200 -0.081 0.000 2.055 15 E HA -0.173 4.177 4.350 -0.000 0.000 0.209 15 E C 1.716 178.242 176.600 -0.123 0.000 1.036 15 E CA 2.211 58.619 56.400 0.014 0.000 0.849 15 E CB -0.270 29.434 29.700 0.007 0.000 0.767 15 E HN 0.660 nan 8.360 nan 0.000 0.461 16 K N -0.023 120.281 120.400 -0.161 0.000 2.074 16 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 16 K C 2.050 178.463 176.600 -0.313 0.000 1.048 16 K CA 1.425 57.598 56.287 -0.189 0.000 0.926 16 K CB -0.227 32.179 32.500 -0.157 0.000 0.713 16 K HN 0.167 nan 8.250 nan 0.000 0.444 17 A N 0.528 123.077 122.820 -0.453 0.000 1.873 17 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 17 A C 1.758 178.798 177.584 -0.906 0.000 1.193 17 A CA 1.628 53.273 52.037 -0.652 0.000 0.629 17 A CB -0.879 17.644 19.000 -0.795 0.000 0.826 17 A HN 0.342 nan 8.150 nan 0.000 0.447 18 Y N -0.974 118.879 120.300 -0.744 0.000 2.337 18 Y HA 0.142 4.692 4.550 -0.000 0.000 0.247 18 Y C 2.852 178.319 175.900 -0.721 0.000 1.036 18 Y CA 0.400 57.811 58.100 -1.147 0.000 1.041 18 Y CB -1.437 36.717 38.460 -0.511 0.000 1.021 18 Y HN 0.384 nan 8.280 nan 0.000 0.473 19 A N 0.638 123.386 122.820 -0.119 0.000 1.573 19 A HA -0.429 3.891 4.320 -0.000 0.000 0.333 19 A C 2.376 179.918 177.584 -0.070 0.000 3.943 19 A CA 3.221 55.218 52.037 -0.067 0.000 0.926 19 A CB -2.047 16.910 19.000 -0.071 0.000 0.750 19 A HN 0.802 nan 8.150 nan 0.000 0.547 20 G N -2.774 105.941 108.800 -0.142 0.000 2.564 20 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 20 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 20 G C 1.255 176.150 174.900 -0.008 0.000 1.124 20 G CA 0.748 45.791 45.100 -0.096 0.000 0.764 20 G HN 0.653 nan 8.290 nan 0.000 0.550 21 F N 1.180 121.062 119.950 -0.114 0.000 2.171 21 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 21 F C 3.112 178.806 175.800 -0.177 0.000 1.090 21 F CA 0.301 58.209 58.000 -0.153 0.000 1.293 21 F CB 0.017 39.050 39.000 0.055 0.000 1.013 21 F HN 0.297 nan 8.300 nan 0.000 0.486 22 A N 0.216 123.100 122.820 0.107 0.000 1.915 22 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 22 A C 0.968 178.528 177.584 -0.040 0.000 1.198 22 A CA 1.483 53.537 52.037 0.028 0.000 0.647 22 A CB -0.869 18.141 19.000 0.017 0.000 0.825 22 A HN 0.407 nan 8.150 nan 0.000 0.456 23 E N -1.988 118.168 120.200 -0.074 0.000 2.322 23 E HA 0.423 4.773 4.350 -0.000 0.000 0.257 23 E C 1.150 177.616 176.600 -0.224 0.000 1.155 23 E CA -0.135 56.199 56.400 -0.110 0.000 0.936 23 E CB 0.240 29.886 29.700 -0.089 0.000 1.130 23 E HN 0.221 nan 8.360 nan 0.000 0.465 24 G N 0.658 109.338 108.800 -0.200 0.000 2.653 24 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 24 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 24 G C 0.171 174.823 174.900 -0.413 0.000 1.138 24 G CA 0.242 45.172 45.100 -0.283 0.000 0.782 24 G HN 0.201 nan 8.290 nan 0.000 0.535 25 K N 0.857 121.054 120.400 -0.339 0.000 2.278 25 K HA 0.284 4.604 4.320 -0.000 0.000 0.289 25 K C -1.108 175.349 176.600 -0.238 0.000 1.080 25 K CA -0.006 56.143 56.287 -0.231 0.000 0.934 25 K CB 0.230 32.654 32.500 -0.127 0.000 1.093 25 K HN 0.339 nan 8.250 nan 0.000 0.459 26 Y N 0.820 121.128 120.300 0.013 0.000 2.352 26 Y HA 0.284 4.834 4.550 -0.000 0.000 0.339 26 Y C 0.688 176.453 175.900 -0.224 0.000 0.992 26 Y CA -0.909 57.153 58.100 -0.064 0.000 1.100 26 Y CB 2.201 40.493 38.460 -0.280 0.000 1.192 26 Y HN 0.435 nan 8.280 nan 0.000 0.458 27 T N 1.979 116.406 114.554 -0.212 0.000 2.893 27 T HA 0.804 5.154 4.350 -0.000 0.000 0.291 27 T C -1.166 173.249 174.700 -0.476 0.000 1.028 27 T CA -0.435 61.515 62.100 -0.250 0.000 0.995 27 T CB 0.889 69.634 68.868 -0.205 0.000 1.051 27 T HN 0.366 nan 8.240 nan 0.000 0.470 28 F N -0.086 119.763 119.950 -0.168 0.000 2.824 28 F HA 0.775 5.302 4.527 -0.000 0.000 0.330 28 F C -1.046 174.618 175.800 -0.228 0.000 1.175 28 F CA -2.164 55.726 58.000 -0.182 0.000 0.974 28 F CB 0.734 39.729 39.000 -0.008 0.000 1.430 28 F HN 0.595 nan 8.300 nan 0.000 0.507 29 W N 0.969 122.433 121.300 0.274 0.000 2.496 29 W HA 0.717 5.377 4.660 -0.000 0.000 0.327 29 W C -0.737 175.858 176.519 0.128 0.000 1.086 29 W CA -0.804 56.631 57.345 0.150 0.000 1.222 29 W CB 1.697 31.228 29.460 0.119 0.000 1.304 29 W HN 0.410 nan 8.180 nan 0.000 0.547 30 V N -1.034 119.082 119.914 0.336 0.000 3.181 30 V HA 0.395 4.515 4.120 -0.000 0.000 0.308 30 V C -0.624 175.601 176.094 0.220 0.000 1.214 30 V CA -1.409 61.018 62.300 0.210 0.000 1.053 30 V CB 1.362 33.249 31.823 0.107 0.000 1.069 30 V HN 0.537 nan 8.190 nan 0.000 0.441 31 H N 4.335 123.453 119.070 0.080 0.000 3.226 31 H HA 0.224 4.780 4.556 -0.000 0.000 0.260 31 H C -1.426 173.948 175.328 0.077 0.000 0.967 31 H CA -1.070 55.019 56.048 0.068 0.000 1.435 31 H CB 0.638 30.428 29.762 0.046 0.000 1.533 31 H HN 0.502 nan 8.280 nan 0.000 0.525 32 P HA -0.306 nan 4.420 nan 0.000 0.225 32 P C 0.163 177.410 177.300 -0.089 0.000 1.154 32 P CA 1.681 64.786 63.100 0.008 0.000 0.933 32 P CB 0.212 31.949 31.700 0.061 0.000 0.790 33 K N 0.025 120.192 120.400 -0.388 0.000 3.225 33 K HA 0.382 4.702 4.320 -0.000 0.000 0.282 33 K C 1.024 177.507 176.600 -0.195 0.000 1.060 33 K CA -0.154 55.973 56.287 -0.266 0.000 1.186 33 K CB -0.930 31.384 32.500 -0.310 0.000 1.214 33 K HN 0.175 nan 8.250 nan 0.000 0.428 34 A N 0.413 123.166 122.820 -0.111 0.000 2.388 34 A HA 0.621 4.941 4.320 -0.000 0.000 0.280 34 A C 0.009 177.580 177.584 -0.021 0.000 1.377 34 A CA -0.103 51.917 52.037 -0.029 0.000 0.863 34 A CB 0.532 19.530 19.000 -0.002 0.000 1.416 34 A HN 0.272 nan 8.150 nan 0.000 0.517 35 T N -0.827 113.720 114.554 -0.012 0.000 3.012 35 T HA 0.275 4.625 4.350 -0.000 0.000 0.330 35 T C 0.432 175.125 174.700 -0.012 0.000 1.321 35 T CA -0.728 61.365 62.100 -0.011 0.000 1.067 35 T CB 1.587 70.454 68.868 -0.002 0.000 1.235 35 T HN 0.560 nan 8.240 nan 0.000 0.479 36 K N 1.154 121.547 120.400 -0.013 0.000 2.020 36 K HA -0.084 4.236 4.320 -0.000 0.000 0.212 36 K C 1.872 178.468 176.600 -0.007 0.000 1.050 36 K CA 1.698 57.979 56.287 -0.010 0.000 0.929 36 K CB -0.719 31.777 32.500 -0.008 0.000 0.714 36 K HN 0.594 nan 8.250 nan 0.000 0.443 37 T N 1.283 115.834 114.554 -0.005 0.000 3.155 37 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 37 T C 1.585 176.281 174.700 -0.007 0.000 1.160 37 T CA 0.919 63.017 62.100 -0.004 0.000 1.075 37 T CB 0.031 68.898 68.868 -0.002 0.000 0.921 37 T HN 0.372 nan 8.240 nan 0.000 0.533 38 E N 0.113 120.308 120.200 -0.008 0.000 2.175 38 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 38 E C 1.834 178.423 176.600 -0.018 0.000 0.934 38 E CA -0.076 56.320 56.400 -0.008 0.000 0.870 38 E CB 0.231 29.933 29.700 0.003 0.000 0.838 38 E HN 0.165 nan 8.360 nan 0.000 0.474 39 I N 2.477 123.035 120.570 -0.020 0.000 2.127 39 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 39 I C 2.442 178.538 176.117 -0.035 0.000 1.075 39 I CA 1.467 62.745 61.300 -0.037 0.000 1.334 39 I CB -1.254 36.728 38.000 -0.031 0.000 1.040 39 I HN 0.213 nan 8.210 nan 0.000 0.405 40 K N 1.760 122.151 120.400 -0.015 0.000 1.975 40 K HA -0.263 4.057 4.320 -0.000 0.000 0.225 40 K C 1.740 178.335 176.600 -0.008 0.000 1.050 40 K CA 2.567 58.852 56.287 -0.003 0.000 0.992 40 K CB -0.494 32.007 32.500 0.002 0.000 0.738 40 K HN 0.378 nan 8.250 nan 0.000 0.446 41 N N 0.293 118.985 118.700 -0.014 0.000 2.314 41 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 41 N C 1.671 177.155 175.510 -0.043 0.000 1.007 41 N CA 0.905 53.941 53.050 -0.023 0.000 0.883 41 N CB -0.180 38.291 38.487 -0.027 0.000 0.969 41 N HN 0.392 nan 8.380 nan 0.000 0.441 42 A N 0.775 123.564 122.820 -0.052 0.000 1.844 42 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 42 A C 2.432 179.995 177.584 -0.034 0.000 1.221 42 A CA 0.554 52.541 52.037 -0.083 0.000 0.607 42 A CB -0.701 18.246 19.000 -0.088 0.000 0.878 42 A HN 0.055 nan 8.150 nan 0.000 0.451 43 V N 0.760 120.664 119.914 -0.016 0.000 2.380 43 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 43 V C 2.419 178.608 176.094 0.157 0.000 1.063 43 V CA 2.388 64.729 62.300 0.068 0.000 1.055 43 V CB -0.949 30.851 31.823 -0.037 0.000 0.657 43 V HN 0.584 nan 8.190 nan 0.000 0.455 44 E N 0.447 120.692 120.200 0.074 0.000 2.000 44 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 44 E C 2.383 179.027 176.600 0.072 0.000 1.011 44 E CA 2.339 58.783 56.400 0.074 0.000 0.836 44 E CB -0.549 29.171 29.700 0.035 0.000 0.778 44 E HN 0.798 nan 8.360 nan 0.000 0.462 45 T N -0.178 114.382 114.554 0.011 0.000 2.737 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 45 T C 1.958 176.642 174.700 -0.026 0.000 1.040 45 T CA 1.468 63.551 62.100 -0.028 0.000 1.142 45 T CB -0.400 68.406 68.868 -0.103 0.000 0.861 45 T HN 0.233 nan 8.240 nan 0.000 0.456 46 A N 2.015 124.827 122.820 -0.014 0.000 1.827 46 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 46 A C 1.654 179.174 177.584 -0.106 0.000 1.212 46 A CA 1.360 53.370 52.037 -0.046 0.000 0.624 46 A CB -1.124 17.913 19.000 0.062 0.000 0.853 46 A HN 0.557 nan 8.150 nan 0.000 0.450 47 F N 0.344 120.318 119.950 0.040 0.000 2.676 47 F HA 0.302 4.829 4.527 -0.000 0.000 0.300 47 F C 0.094 175.907 175.800 0.022 0.000 1.160 47 F CA -0.323 57.698 58.000 0.034 0.000 1.401 47 F CB -0.920 38.095 39.000 0.025 0.000 1.037 47 F HN 0.101 nan 8.300 nan 0.000 0.522 48 K N 0.152 120.641 120.400 0.149 0.000 5.275 48 K HA -0.063 4.257 4.320 -0.000 0.000 0.346 48 K C -0.214 176.450 176.600 0.106 0.000 0.796 48 K CA 0.787 57.131 56.287 0.095 0.000 1.003 48 K CB -1.294 31.241 32.500 0.058 0.000 1.951 48 K HN 0.347 nan 8.250 nan 0.000 0.372 49 V N -2.554 117.423 119.914 0.105 0.000 3.101 49 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 49 V C -1.149 174.990 176.094 0.074 0.000 1.536 49 V CA -0.915 61.442 62.300 0.095 0.000 1.004 49 V CB 2.368 34.264 31.823 0.121 0.000 1.040 49 V HN 0.484 nan 8.190 nan 0.000 0.480 50 K N 0.345 120.788 120.400 0.071 0.000 2.507 50 K HA 0.752 5.072 4.320 -0.000 0.000 0.251 50 K C -2.053 174.582 176.600 0.058 0.000 0.943 50 K CA -0.463 55.856 56.287 0.054 0.000 0.794 50 K CB 2.334 34.858 32.500 0.041 0.000 1.188 50 K HN 0.749 nan 8.250 nan 0.000 0.428 51 V N 4.102 124.047 119.914 0.051 0.000 2.513 51 V HA 0.277 4.397 4.120 -0.000 0.000 0.299 51 V C 0.580 176.693 176.094 0.032 0.000 1.035 51 V CA -0.702 61.629 62.300 0.050 0.000 0.889 51 V CB 1.591 33.448 31.823 0.056 0.000 0.988 51 V HN 0.675 nan 8.190 nan 0.000 0.440 52 V N 2.071 122.000 119.914 0.025 0.000 3.427 52 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 52 V C 0.223 176.323 176.094 0.010 0.000 1.412 52 V CA -0.003 62.306 62.300 0.015 0.000 1.086 52 V CB -0.474 31.355 31.823 0.010 0.000 0.964 52 V HN 0.921 nan 8.190 nan 0.000 0.439 53 K N 1.006 121.413 120.400 0.013 0.000 2.575 53 K HA 0.465 4.785 4.320 -0.000 0.000 0.271 53 K C -2.095 174.513 176.600 0.013 0.000 1.013 53 K CA -0.375 55.916 56.287 0.007 0.000 0.939 53 K CB 2.394 34.893 32.500 -0.001 0.000 1.328 53 K HN -0.044 nan 8.250 nan 0.000 0.450 54 V N 3.242 123.162 119.914 0.010 0.000 2.417 54 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 54 V C -0.399 175.695 176.094 0.001 0.000 1.024 54 V CA -0.781 61.527 62.300 0.013 0.000 0.861 54 V CB 1.410 33.239 31.823 0.010 0.000 0.985 54 V HN 0.774 nan 8.190 nan 0.000 0.436 55 N N 2.008 120.707 118.700 -0.001 0.000 2.354 55 N HA 0.616 5.356 4.740 -0.000 0.000 0.287 55 N C -0.753 174.742 175.510 -0.025 0.000 1.016 55 N CA -0.404 52.637 53.050 -0.016 0.000 0.871 55 N CB 2.423 40.897 38.487 -0.022 0.000 1.299 55 N HN 0.734 nan 8.380 nan 0.000 0.482 56 T N 1.566 116.097 114.554 -0.038 0.000 2.930 56 T HA 0.796 5.146 4.350 -0.000 0.000 0.290 56 T C -1.833 172.824 174.700 -0.071 0.000 1.052 56 T CA -0.580 61.482 62.100 -0.063 0.000 1.017 56 T CB 0.788 69.599 68.868 -0.094 0.000 1.137 56 T HN 0.298 nan 8.240 nan 0.000 0.511 57 L N 0.853 122.018 121.223 -0.096 0.000 2.592 57 L HA 0.544 4.884 4.340 -0.000 0.000 0.258 57 L C -0.874 175.956 176.870 -0.067 0.000 0.926 57 L CA -1.058 53.745 54.840 -0.061 0.000 0.885 57 L CB 0.491 42.542 42.059 -0.014 0.000 1.380 57 L HN 0.672 nan 8.230 nan 0.000 0.415 58 H N 1.165 120.266 119.070 0.050 0.000 2.582 58 H HA 0.623 5.179 4.556 -0.000 0.000 0.345 58 H C -0.767 174.613 175.328 0.088 0.000 1.104 58 H CA -0.161 55.928 56.048 0.068 0.000 1.390 58 H CB 2.420 32.207 29.762 0.042 0.000 1.461 58 H HN 0.514 nan 8.280 nan 0.000 0.551 59 V N 5.236 125.308 119.914 0.263 0.000 2.293 59 V HA 0.124 4.244 4.120 -0.000 0.000 0.275 59 V C 0.714 176.897 176.094 0.149 0.000 1.021 59 V CA -0.684 61.745 62.300 0.214 0.000 0.815 59 V CB 0.811 32.823 31.823 0.314 0.000 1.025 59 V HN 0.605 nan 8.190 nan 0.000 0.448 60 R N 3.901 124.464 120.500 0.105 0.000 2.507 60 R HA 0.177 4.517 4.340 -0.000 0.000 0.341 60 R C 0.882 177.208 176.300 0.044 0.000 0.960 60 R CA 0.205 56.339 56.100 0.057 0.000 1.032 60 R CB 0.071 30.395 30.300 0.040 0.000 0.933 60 R HN 0.887 nan 8.270 nan 0.000 0.418 61 G N 4.611 113.426 108.800 0.025 0.000 2.272 61 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.247 61 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.247 61 G C -0.382 174.519 174.900 0.002 0.000 1.272 61 G CA -0.426 44.674 45.100 0.000 0.000 0.921 61 G HN 0.603 nan 8.290 nan 0.000 0.495 62 K N 1.277 121.679 120.400 0.003 0.000 2.485 62 K HA 0.048 4.368 4.320 -0.000 0.000 0.277 62 K C 0.462 177.062 176.600 0.002 0.000 0.990 62 K CA 0.503 56.794 56.287 0.007 0.000 0.994 62 K CB 0.583 33.088 32.500 0.009 0.000 0.906 62 K HN 0.698 nan 8.250 nan 0.000 0.488 63 K N 2.489 122.892 120.400 0.005 0.000 2.235 63 K HA 0.351 4.671 4.320 -0.000 0.000 0.266 63 K C -0.682 175.923 176.600 0.008 0.000 0.980 63 K CA -0.754 55.536 56.287 0.006 0.000 0.849 63 K CB 1.676 34.180 32.500 0.007 0.000 1.098 63 K HN 0.327 nan 8.250 nan 0.000 0.445 64 K N 1.546 121.952 120.400 0.010 0.000 2.126 64 K HA 0.533 4.853 4.320 -0.000 0.000 0.245 64 K C -1.042 175.569 176.600 0.020 0.000 1.068 64 K CA -1.324 54.970 56.287 0.013 0.000 0.877 64 K CB 1.857 34.363 32.500 0.010 0.000 1.406 64 K HN 0.589 nan 8.250 nan 0.000 0.490 65 R N 0.562 121.074 120.500 0.020 0.000 2.663 65 R HA 0.420 4.760 4.340 -0.000 0.000 0.267 65 R C -2.142 174.173 176.300 0.025 0.000 1.038 65 R CA -0.637 55.480 56.100 0.029 0.000 0.886 65 R CB 1.390 31.702 30.300 0.020 0.000 1.249 65 R HN 0.580 nan 8.270 nan 0.000 0.463 66 L N 4.601 125.849 121.223 0.042 0.000 2.415 66 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 66 L C 0.293 177.138 176.870 -0.042 0.000 0.984 66 L CA 0.682 55.539 54.840 0.028 0.000 0.853 66 L CB 1.258 43.363 42.059 0.076 0.000 1.215 66 L HN 1.044 nan 8.230 nan 0.000 0.419 67 G N 4.641 113.377 108.800 -0.107 0.000 2.536 67 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.277 67 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.277 67 G C 0.439 175.194 174.900 -0.241 0.000 1.155 67 G CA 0.621 45.580 45.100 -0.234 0.000 0.960 67 G HN 0.970 nan 8.290 nan 0.000 0.544 68 R N -0.158 120.085 120.500 -0.429 0.000 2.334 68 R HA 0.398 4.738 4.340 -0.000 0.000 0.212 68 R C 0.641 176.904 176.300 -0.061 0.000 0.897 68 R CA 0.170 56.135 56.100 -0.226 0.000 1.056 68 R CB -0.099 30.075 30.300 -0.210 0.000 1.046 68 R HN 0.550 nan 8.270 nan 0.000 0.513 69 Y N 1.657 121.955 120.300 -0.002 0.000 2.584 69 Y HA 0.225 4.775 4.550 -0.000 0.000 0.351 69 Y C -0.220 175.679 175.900 -0.003 0.000 1.030 69 Y CA -0.977 57.121 58.100 -0.002 0.000 1.332 69 Y CB 0.584 39.042 38.460 -0.003 0.000 1.148 69 Y HN -0.049 nan 8.280 nan 0.000 0.528 70 L N 4.071 125.382 121.223 0.148 0.000 2.280 70 L HA 0.625 4.965 4.340 -0.000 0.000 0.287 70 L C 0.494 177.399 176.870 0.059 0.000 1.023 70 L CA -0.005 54.881 54.840 0.077 0.000 0.819 70 L CB 1.057 43.145 42.059 0.050 0.000 1.212 70 L HN 0.776 nan 8.230 nan 0.000 0.420 71 G N 2.599 111.426 108.800 0.046 0.000 3.105 71 G HA2 0.743 4.703 3.960 -0.000 0.000 0.277 71 G HA3 0.743 4.703 3.960 -0.000 0.000 0.277 71 G C -1.563 173.346 174.900 0.016 0.000 1.375 71 G CA -0.545 44.571 45.100 0.027 0.000 0.962 71 G HN 0.323 nan 8.290 nan 0.000 0.541 72 K N -0.298 120.106 120.400 0.007 0.000 2.435 72 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 72 K C -0.310 176.286 176.600 -0.006 0.000 0.954 72 K CA -0.717 55.571 56.287 0.001 0.000 0.820 72 K CB 2.217 34.717 32.500 -0.001 0.000 1.292 72 K HN 0.426 nan 8.250 nan 0.000 0.436 73 R N 1.617 122.110 120.500 -0.011 0.000 2.528 73 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 73 R C -2.096 174.186 176.300 -0.030 0.000 1.056 73 R CA -1.861 54.225 56.100 -0.024 0.000 1.117 73 R CB 0.256 30.537 30.300 -0.032 0.000 1.085 73 R HN 0.508 nan 8.270 nan 0.000 0.530 74 P HA -0.013 nan 4.420 nan 0.000 0.266 74 P C -1.101 176.172 177.300 -0.045 0.000 1.195 74 P CA 0.117 63.193 63.100 -0.040 0.000 0.768 74 P CB 0.537 32.207 31.700 -0.051 0.000 0.838 75 D N 2.428 122.818 120.400 -0.017 0.000 2.256 75 D HA 0.387 5.027 4.640 -0.000 0.000 0.250 75 D C 0.303 176.621 176.300 0.030 0.000 1.093 75 D CA 0.033 54.038 54.000 0.008 0.000 0.882 75 D CB 0.694 41.503 40.800 0.015 0.000 1.185 75 D HN 0.222 nan 8.370 nan 0.000 0.437 76 R N 1.068 121.605 120.500 0.061 0.000 2.912 76 R HA 0.604 4.944 4.340 -0.000 0.000 0.262 76 R C -0.488 175.971 176.300 0.266 0.000 1.057 76 R CA -1.008 55.163 56.100 0.120 0.000 0.981 76 R CB 1.440 31.724 30.300 -0.028 0.000 1.201 76 R HN 0.223 nan 8.270 nan 0.000 0.484 77 K N 0.867 121.435 120.400 0.279 0.000 2.306 77 K HA 0.549 4.869 4.320 -0.000 0.000 0.236 77 K C -1.360 175.414 176.600 0.291 0.000 1.013 77 K CA -0.910 55.483 56.287 0.176 0.000 0.857 77 K CB 1.332 33.830 32.500 -0.004 0.000 1.214 77 K HN 0.696 nan 8.250 nan 0.000 0.449 78 K N 0.655 121.129 120.400 0.124 0.000 2.575 78 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 78 K C -1.930 174.655 176.600 -0.026 0.000 0.953 78 K CA -0.938 55.377 56.287 0.047 0.000 0.840 78 K CB 1.728 34.106 32.500 -0.203 0.000 1.303 78 K HN 0.532 nan 8.250 nan 0.000 0.438 79 A N 3.970 126.802 122.820 0.019 0.000 2.356 79 A HA 0.759 5.079 4.320 -0.000 0.000 0.323 79 A C -0.908 176.721 177.584 0.074 0.000 1.119 79 A CA -1.001 51.050 52.037 0.023 0.000 0.790 79 A CB 1.246 20.263 19.000 0.029 0.000 1.273 79 A HN 0.821 nan 8.150 nan 0.000 0.452 80 I N 2.174 122.767 120.570 0.039 0.000 2.436 80 I HA 0.652 4.822 4.170 -0.000 0.000 0.289 80 I C -1.045 175.113 176.117 0.069 0.000 1.010 80 I CA -0.681 60.643 61.300 0.041 0.000 1.098 80 I CB 1.374 39.348 38.000 -0.044 0.000 1.266 80 I HN 0.548 nan 8.210 nan 0.000 0.434 81 V N 4.476 124.469 119.914 0.131 0.000 2.581 81 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 81 V C -0.374 175.758 176.094 0.064 0.000 1.041 81 V CA -0.720 61.649 62.300 0.115 0.000 0.907 81 V CB 1.417 33.352 31.823 0.186 0.000 0.994 81 V HN 0.851 nan 8.190 nan 0.000 0.442 82 Q N 3.182 123.000 119.800 0.030 0.000 2.421 82 Q HA 0.523 4.863 4.340 -0.000 0.000 0.242 82 Q C -0.662 175.352 176.000 0.022 0.000 1.024 82 Q CA -0.294 55.505 55.803 -0.006 0.000 0.891 82 Q CB 1.017 29.747 28.738 -0.013 0.000 1.222 82 Q HN 0.855 nan 8.270 nan 0.000 0.483 83 V N 2.446 122.379 119.914 0.031 0.000 2.775 83 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 83 V C 0.595 176.711 176.094 0.036 0.000 1.062 83 V CA -0.742 61.601 62.300 0.073 0.000 1.063 83 V CB 0.617 32.533 31.823 0.155 0.000 0.994 83 V HN 0.936 nan 8.190 nan 0.000 0.483 84 A N 6.134 128.979 122.820 0.041 0.000 2.622 84 A HA 0.123 4.443 4.320 -0.000 0.000 0.235 84 A C -1.472 176.122 177.584 0.017 0.000 1.013 84 A CA -0.320 51.733 52.037 0.026 0.000 0.765 84 A CB -0.783 18.235 19.000 0.030 0.000 0.921 84 A HN 0.845 nan 8.150 nan 0.000 0.506 85 P HA 0.099 nan 4.420 nan 0.000 0.253 85 P C 0.535 177.839 177.300 0.006 0.000 1.170 85 P CA 1.738 64.837 63.100 -0.001 0.000 0.806 85 P CB -0.369 31.329 31.700 -0.002 0.000 0.775 86 G N 2.395 111.198 108.800 0.005 0.000 2.871 86 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.262 86 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.262 86 G C -0.597 174.321 174.900 0.030 0.000 1.126 86 G CA -0.599 44.509 45.100 0.014 0.000 1.130 86 G HN 0.608 nan 8.290 nan 0.000 0.549 87 Q N -0.887 118.941 119.800 0.047 0.000 2.707 87 Q HA 0.752 5.092 4.340 -0.000 0.000 0.307 87 Q C -0.302 175.774 176.000 0.126 0.000 0.934 87 Q CA -0.949 54.900 55.803 0.075 0.000 0.753 87 Q CB 2.307 31.096 28.738 0.085 0.000 1.478 87 Q HN 0.695 nan 8.270 nan 0.000 0.458 88 K N -0.681 119.807 120.400 0.146 0.000 2.658 88 K HA 0.600 4.920 4.320 -0.000 0.000 0.293 88 K C -1.505 175.103 176.600 0.013 0.000 1.026 88 K CA -0.802 55.610 56.287 0.208 0.000 0.871 88 K CB 0.997 33.585 32.500 0.146 0.000 1.524 88 K HN 0.483 nan 8.250 nan 0.000 0.400 89 I N 2.492 122.886 120.570 -0.293 0.000 2.495 89 I HA 0.135 4.305 4.170 -0.000 0.000 0.277 89 I C 0.499 176.416 176.117 -0.333 0.000 1.045 89 I CA -0.698 60.351 61.300 -0.418 0.000 1.135 89 I CB 1.682 39.127 38.000 -0.927 0.000 1.241 89 I HN 0.657 nan 8.210 nan 0.000 0.469 90 E N 3.620 123.746 120.200 -0.124 0.000 2.209 90 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 90 E C 2.078 178.629 176.600 -0.081 0.000 0.993 90 E CA 1.066 57.414 56.400 -0.086 0.000 0.819 90 E CB -0.012 29.671 29.700 -0.028 0.000 0.745 90 E HN 0.754 nan 8.360 nan 0.000 0.477 91 A N 0.442 123.242 122.820 -0.034 0.000 2.225 91 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 91 A C 1.800 179.360 177.584 -0.040 0.000 1.164 91 A CA 0.717 52.784 52.037 0.051 0.000 0.710 91 A CB -0.254 18.920 19.000 0.290 0.000 0.780 91 A HN 0.204 nan 8.150 nan 0.000 0.473 92 L N -0.549 120.519 121.223 -0.257 0.000 3.168 92 L HA 0.227 4.567 4.340 -0.000 0.000 0.277 92 L C -0.563 176.093 176.870 -0.358 0.000 1.245 92 L CA -0.232 54.387 54.840 -0.369 0.000 1.035 92 L CB 0.447 42.011 42.059 -0.825 0.000 1.399 92 L HN 0.053 nan 8.230 nan 0.000 0.580 93 E N 1.458 121.554 120.200 -0.174 0.000 2.167 93 E HA 0.518 4.868 4.350 -0.000 0.000 0.247 93 E C 0.297 176.893 176.600 -0.007 0.000 0.961 93 E CA -0.018 56.333 56.400 -0.082 0.000 0.797 93 E CB 1.663 31.322 29.700 -0.068 0.000 1.182 93 E HN 0.329 nan 8.360 nan 0.000 0.437 94 G N 0.604 109.428 108.800 0.041 0.000 3.551 94 G HA2 0.729 4.689 3.960 -0.000 0.000 0.174 94 G HA3 0.729 4.689 3.960 -0.000 0.000 0.174 94 G C -0.379 174.501 174.900 -0.032 0.000 1.280 94 G CA 0.465 45.582 45.100 0.028 0.000 1.236 94 G HN 0.640 nan 8.290 nan 0.000 0.731 95 L N 0.000 121.195 121.223 -0.046 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