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 2wh4_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 0.000 174.679 174.700 -0.035 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 A N 0.270 123.069 122.820 -0.034 0.000 2.141 4 A HA 0.456 4.776 4.320 -0.000 0.000 0.201 4 A C 0.980 178.429 177.584 -0.225 0.000 1.344 4 A CA -0.064 51.884 52.037 -0.147 0.000 0.971 4 A CB -0.124 18.737 19.000 -0.232 0.000 1.035 4 A HN 0.557 nan 8.150 nan 0.000 0.480 5 Y N 1.413 121.690 120.300 -0.038 0.000 2.471 5 Y HA 0.050 4.600 4.550 -0.000 0.000 0.286 5 Y C 1.299 177.173 175.900 -0.043 0.000 1.188 5 Y CA 0.265 58.339 58.100 -0.044 0.000 1.286 5 Y CB 0.170 38.595 38.460 -0.058 0.000 1.072 5 Y HN 0.328 nan 8.280 nan 0.000 0.517 6 D N -0.730 119.693 120.400 0.038 0.000 2.183 6 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 6 D C 2.288 178.574 176.300 -0.023 0.000 0.962 6 D CA 0.919 54.917 54.000 -0.004 0.000 0.849 6 D CB -0.119 40.647 40.800 -0.057 0.000 0.978 6 D HN 0.176 nan 8.370 nan 0.000 0.488 7 V N 1.698 121.591 119.914 -0.036 0.000 2.231 7 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 7 V C 1.203 177.314 176.094 0.029 0.000 1.058 7 V CA 1.095 63.396 62.300 0.003 0.000 1.022 7 V CB -0.426 31.394 31.823 -0.004 0.000 0.640 7 V HN 0.095 nan 8.190 nan 0.000 0.445 8 I N -0.187 120.370 120.570 -0.021 0.000 2.496 8 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 8 I C 0.862 176.968 176.117 -0.019 0.000 1.080 8 I CA 0.741 61.980 61.300 -0.102 0.000 1.404 8 I CB 0.775 38.640 38.000 -0.224 0.000 1.403 8 I HN 0.037 nan 8.210 nan 0.000 0.539 9 L N 5.117 126.359 121.223 0.031 0.000 2.435 9 L HA 0.577 4.917 4.340 -0.000 0.000 0.195 9 L C 0.725 177.672 176.870 0.128 0.000 1.072 9 L CA 0.317 55.216 54.840 0.099 0.000 0.833 9 L CB -0.126 42.025 42.059 0.154 0.000 1.081 9 L HN 0.736 nan 8.230 nan 0.000 0.485 10 A N -0.831 122.115 122.820 0.211 0.000 2.564 10 A HA 0.649 4.968 4.320 -0.000 0.000 0.291 10 A C -2.802 175.006 177.584 0.373 0.000 1.102 10 A CA -0.741 51.464 52.037 0.280 0.000 0.660 10 A CB 0.841 20.039 19.000 0.330 0.000 1.283 10 A HN -0.148 nan 8.150 nan 0.000 0.430 11 P HA 0.346 nan 4.420 nan 0.000 0.297 11 P C -0.135 177.274 177.300 0.181 0.000 1.342 11 P CA -0.059 63.283 63.100 0.404 0.000 0.801 11 P CB 1.376 33.336 31.700 0.433 0.000 0.920 12 V N 6.211 126.017 119.914 -0.181 0.000 2.617 12 V HA -0.013 4.107 4.120 -0.000 0.000 0.304 12 V C -0.185 175.779 176.094 -0.218 0.000 1.040 12 V CA 0.546 62.574 62.300 -0.454 0.000 1.149 12 V CB -0.478 30.817 31.823 -0.879 0.000 0.914 12 V HN 0.323 nan 8.190 nan 0.000 0.487 13 L N 8.179 129.327 121.223 -0.124 0.000 2.353 13 L HA 0.655 4.995 4.340 -0.000 0.000 0.270 13 L C -0.231 176.353 176.870 -0.477 0.000 1.003 13 L CA -0.078 54.568 54.840 -0.323 0.000 0.862 13 L CB 1.409 43.502 42.059 0.057 0.000 1.221 13 L HN 0.846 nan 8.230 nan 0.000 0.430 14 S N -0.209 114.962 115.700 -0.882 0.000 2.596 14 S HA 0.410 4.880 4.470 -0.000 0.000 0.270 14 S C 0.278 174.548 174.600 -0.551 0.000 1.155 14 S CA -0.846 57.051 58.200 -0.505 0.000 0.827 14 S CB 2.024 65.059 63.200 -0.274 0.000 1.130 14 S HN 0.432 nan 8.310 nan 0.000 0.467 15 E N 1.355 121.466 120.200 -0.149 0.000 2.130 15 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 15 E C 1.642 178.181 176.600 -0.101 0.000 0.998 15 E CA 1.820 58.227 56.400 0.012 0.000 0.806 15 E CB -0.199 29.517 29.700 0.026 0.000 0.738 15 E HN 0.714 nan 8.360 nan 0.000 0.459 16 K N 0.050 120.342 120.400 -0.179 0.000 2.062 16 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 16 K C 2.056 178.468 176.600 -0.314 0.000 1.051 16 K CA 1.049 57.216 56.287 -0.200 0.000 0.941 16 K CB -0.101 32.298 32.500 -0.170 0.000 0.719 16 K HN 0.146 nan 8.250 nan 0.000 0.440 17 A N 0.360 122.912 122.820 -0.446 0.000 1.902 17 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 17 A C 1.814 178.947 177.584 -0.752 0.000 1.181 17 A CA 1.243 52.926 52.037 -0.590 0.000 0.623 17 A CB -0.771 17.835 19.000 -0.656 0.000 0.818 17 A HN 0.391 nan 8.150 nan 0.000 0.443 18 Y N -0.220 119.761 120.300 -0.531 0.000 2.242 18 Y HA 0.049 4.598 4.550 -0.000 0.000 0.291 18 Y C 2.799 178.356 175.900 -0.572 0.000 1.137 18 Y CA 0.103 57.821 58.100 -0.636 0.000 1.181 18 Y CB -1.012 37.339 38.460 -0.182 0.000 0.989 18 Y HN 0.303 nan 8.280 nan 0.000 0.527 19 A N 0.168 122.859 122.820 -0.216 0.000 2.178 19 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 19 A C 2.547 179.976 177.584 -0.259 0.000 1.157 19 A CA 1.332 53.268 52.037 -0.169 0.000 0.689 19 A CB -1.328 17.598 19.000 -0.123 0.000 0.787 19 A HN 0.460 nan 8.150 nan 0.000 0.465 20 G N -0.665 107.851 108.800 -0.473 0.000 2.443 20 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.219 20 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.219 20 G C 0.533 175.207 174.900 -0.378 0.000 1.131 20 G CA -0.035 44.787 45.100 -0.462 0.000 0.775 20 G HN 0.509 nan 8.290 nan 0.000 0.547 21 F N 0.790 120.554 119.950 -0.310 0.000 2.468 21 F HA 0.469 4.996 4.527 -0.000 0.000 0.356 21 F C 1.027 176.710 175.800 -0.194 0.000 1.167 21 F CA -0.253 57.526 58.000 -0.368 0.000 1.135 21 F CB 0.823 39.663 39.000 -0.268 0.000 1.197 21 F HN 0.235 nan 8.300 nan 0.000 0.569 22 A N 1.879 124.701 122.820 0.003 0.000 3.512 22 A HA 0.068 4.388 4.320 -0.000 0.000 0.183 22 A C -0.202 177.380 177.584 -0.003 0.000 1.313 22 A CA -0.479 51.560 52.037 0.003 0.000 1.279 22 A CB -0.310 18.680 19.000 -0.016 0.000 0.987 22 A HN 0.468 nan 8.150 nan 0.000 0.455 23 E N 0.256 120.438 120.200 -0.029 0.000 2.280 23 E HA 0.500 4.850 4.350 -0.000 0.000 0.261 23 E C 0.799 177.399 176.600 0.001 0.000 1.088 23 E CA 0.296 56.688 56.400 -0.012 0.000 0.915 23 E CB 0.534 30.215 29.700 -0.030 0.000 1.141 23 E HN 0.558 nan 8.360 nan 0.000 0.433 24 G N 1.258 110.093 108.800 0.058 0.000 3.325 24 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.242 24 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.242 24 G C -0.354 174.631 174.900 0.142 0.000 1.120 24 G CA -0.013 45.190 45.100 0.171 0.000 1.778 24 G HN 0.146 nan 8.290 nan 0.000 0.610 25 K N 1.385 121.765 120.400 -0.035 0.000 2.385 25 K HA 0.234 4.554 4.320 -0.000 0.000 0.229 25 K C -1.074 175.377 176.600 -0.248 0.000 1.089 25 K CA -0.487 55.735 56.287 -0.108 0.000 1.060 25 K CB 0.671 33.082 32.500 -0.149 0.000 1.698 25 K HN 0.284 nan 8.250 nan 0.000 0.469 26 Y N 0.577 120.798 120.300 -0.131 0.000 2.308 26 Y HA 0.201 4.750 4.550 -0.000 0.000 0.329 26 Y C 0.935 176.496 175.900 -0.566 0.000 1.111 26 Y CA -0.337 57.647 58.100 -0.194 0.000 1.179 26 Y CB 1.793 40.089 38.460 -0.273 0.000 1.201 26 Y HN 0.210 nan 8.280 nan 0.000 0.483 27 T N 5.165 119.398 114.554 -0.535 0.000 2.881 27 T HA 0.774 5.124 4.350 -0.000 0.000 0.290 27 T C -1.440 172.926 174.700 -0.557 0.000 1.000 27 T CA -0.550 61.197 62.100 -0.588 0.000 0.978 27 T CB 0.131 68.748 68.868 -0.419 0.000 0.997 27 T HN 0.386 nan 8.240 nan 0.000 0.443 28 F N 0.683 120.527 119.950 -0.178 0.000 2.686 28 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 28 F C -1.390 174.287 175.800 -0.204 0.000 1.128 28 F CA -3.092 54.776 58.000 -0.219 0.000 0.946 28 F CB 0.310 39.302 39.000 -0.012 0.000 1.336 28 F HN 0.568 nan 8.300 nan 0.000 0.457 29 W N 1.934 123.395 121.300 0.268 0.000 2.469 29 W HA 0.541 5.201 4.660 -0.000 0.000 0.321 29 W C -0.310 176.268 176.519 0.098 0.000 1.415 29 W CA -0.313 57.112 57.345 0.132 0.000 1.308 29 W CB 0.473 29.984 29.460 0.084 0.000 1.368 29 W HN 0.306 nan 8.180 nan 0.000 0.546 30 V N 1.869 121.972 119.914 0.316 0.000 3.345 30 V HA 0.230 4.350 4.120 -0.000 0.000 0.308 30 V C -0.328 175.877 176.094 0.185 0.000 1.168 30 V CA -1.185 61.236 62.300 0.203 0.000 1.024 30 V CB 1.251 33.174 31.823 0.166 0.000 1.211 30 V HN 0.367 nan 8.190 nan 0.000 0.461 31 H N 3.396 122.502 119.070 0.060 0.000 2.690 31 H HA 0.281 4.837 4.556 -0.000 0.000 0.314 31 H C -1.635 173.698 175.328 0.009 0.000 1.069 31 H CA -1.592 54.473 56.048 0.029 0.000 1.436 31 H CB 1.458 31.232 29.762 0.020 0.000 1.462 31 H HN 0.267 nan 8.280 nan 0.000 0.511 32 P HA -0.234 nan 4.420 nan 0.000 0.217 32 P C 0.582 177.723 177.300 -0.265 0.000 1.151 32 P CA 1.371 64.228 63.100 -0.404 0.000 0.849 32 P CB 0.377 31.825 31.700 -0.420 0.000 0.787 33 K N -0.439 119.770 120.400 -0.319 0.000 2.505 33 K HA 0.232 4.552 4.320 -0.000 0.000 0.192 33 K C 0.987 177.658 176.600 0.119 0.000 1.025 33 K CA -0.168 56.114 56.287 -0.008 0.000 1.086 33 K CB -0.283 32.273 32.500 0.094 0.000 0.840 33 K HN 0.119 nan 8.250 nan 0.000 0.514 34 A N 0.952 123.846 122.820 0.123 0.000 2.371 34 A HA 0.317 4.636 4.320 -0.000 0.000 0.257 34 A C 0.201 177.843 177.584 0.096 0.000 1.089 34 A CA -0.062 52.055 52.037 0.133 0.000 0.794 34 A CB 0.394 19.480 19.000 0.144 0.000 1.029 34 A HN 0.115 nan 8.150 nan 0.000 0.488 35 T N 0.873 115.476 114.554 0.081 0.000 2.934 35 T HA 0.312 4.662 4.350 -0.000 0.000 0.283 35 T C 1.239 175.978 174.700 0.065 0.000 1.005 35 T CA -0.328 61.812 62.100 0.066 0.000 1.041 35 T CB 1.310 70.209 68.868 0.051 0.000 1.042 35 T HN 0.672 nan 8.240 nan 0.000 0.505 36 K N 0.215 120.650 120.400 0.058 0.000 2.504 36 K HA 0.028 4.348 4.320 -0.000 0.000 0.195 36 K C 1.633 178.262 176.600 0.047 0.000 1.036 36 K CA 0.654 56.975 56.287 0.056 0.000 0.984 36 K CB -0.147 32.382 32.500 0.047 0.000 0.788 36 K HN 0.298 nan 8.250 nan 0.000 0.488 37 T N 1.891 116.469 114.554 0.041 0.000 2.814 37 T HA -0.054 4.296 4.350 -0.000 0.000 0.254 37 T C 1.457 176.176 174.700 0.032 0.000 1.037 37 T CA 0.998 63.117 62.100 0.032 0.000 1.143 37 T CB -0.054 68.830 68.868 0.026 0.000 0.866 37 T HN 0.326 nan 8.240 nan 0.000 0.431 38 E N 0.960 121.180 120.200 0.034 0.000 2.086 38 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 38 E C 2.213 178.832 176.600 0.031 0.000 1.012 38 E CA 1.251 57.667 56.400 0.028 0.000 0.812 38 E CB -0.304 29.418 29.700 0.037 0.000 0.743 38 E HN 0.364 nan 8.360 nan 0.000 0.453 39 I N 1.634 122.235 120.570 0.052 0.000 2.068 39 I HA -0.345 3.824 4.170 -0.000 0.000 0.238 39 I C 2.462 178.618 176.117 0.065 0.000 1.046 39 I CA 1.593 62.935 61.300 0.070 0.000 1.306 39 I CB -1.478 36.580 38.000 0.097 0.000 1.023 39 I HN 0.157 nan 8.210 nan 0.000 0.399 40 K N 1.401 121.836 120.400 0.058 0.000 1.998 40 K HA -0.282 4.038 4.320 -0.000 0.000 0.228 40 K C 1.892 178.517 176.600 0.042 0.000 1.053 40 K CA 2.603 58.920 56.287 0.049 0.000 0.988 40 K CB -0.470 32.051 32.500 0.036 0.000 0.735 40 K HN 0.440 nan 8.250 nan 0.000 0.448 41 N N 0.021 118.736 118.700 0.023 0.000 2.049 41 N HA -0.259 4.481 4.740 -0.000 0.000 0.198 41 N C 1.940 177.447 175.510 -0.004 0.000 1.030 41 N CA 1.432 54.486 53.050 0.006 0.000 0.870 41 N CB -0.298 38.184 38.487 -0.008 0.000 1.045 41 N HN 0.393 nan 8.380 nan 0.000 0.434 42 A N 1.331 124.144 122.820 -0.012 0.000 1.869 42 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 42 A C 2.551 180.157 177.584 0.037 0.000 1.203 42 A CA 1.877 53.890 52.037 -0.040 0.000 0.638 42 A CB -1.154 17.829 19.000 -0.029 0.000 0.831 42 A HN 0.142 nan 8.150 nan 0.000 0.450 43 V N 1.407 121.384 119.914 0.106 0.000 2.252 43 V HA -0.364 3.755 4.120 -0.000 0.000 0.249 43 V C 2.672 178.938 176.094 0.287 0.000 1.056 43 V CA 2.671 65.102 62.300 0.219 0.000 1.022 43 V CB -1.197 30.716 31.823 0.151 0.000 0.641 43 V HN 0.918 nan 8.190 nan 0.000 0.445 44 E N 1.254 121.540 120.200 0.144 0.000 2.072 44 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 44 E C 1.847 178.507 176.600 0.100 0.000 0.982 44 E CA 1.622 58.097 56.400 0.124 0.000 0.803 44 E CB -0.774 28.965 29.700 0.064 0.000 0.755 44 E HN 0.665 nan 8.360 nan 0.000 0.453 45 T N -2.264 112.311 114.554 0.034 0.000 3.496 45 T HA 0.403 4.753 4.350 -0.000 0.000 0.253 45 T C 0.966 175.640 174.700 -0.043 0.000 1.134 45 T CA 0.386 62.473 62.100 -0.021 0.000 0.993 45 T CB 0.436 69.251 68.868 -0.089 0.000 1.018 45 T HN 0.328 nan 8.240 nan 0.000 0.571 46 A N -0.591 122.256 122.820 0.045 0.000 2.533 46 A HA 0.572 4.892 4.320 -0.000 0.000 0.180 46 A C 0.944 178.417 177.584 -0.185 0.000 1.566 46 A CA -0.384 51.663 52.037 0.017 0.000 1.153 46 A CB 0.158 19.152 19.000 -0.010 0.000 1.462 46 A HN 0.459 nan 8.150 nan 0.000 0.523 47 F N -0.137 119.837 119.950 0.040 0.000 2.767 47 F HA 0.326 4.853 4.527 -0.000 0.000 0.323 47 F C 0.112 175.910 175.800 -0.003 0.000 1.091 47 F CA -0.230 57.781 58.000 0.017 0.000 1.192 47 F CB 0.720 39.723 39.000 0.004 0.000 1.056 47 F HN -0.098 nan 8.300 nan 0.000 0.571 48 K N 1.168 121.658 120.400 0.150 0.000 4.007 48 K HA -0.107 4.213 4.320 -0.000 0.000 0.279 48 K C -0.917 175.728 176.600 0.076 0.000 0.919 48 K CA 0.745 57.082 56.287 0.084 0.000 0.800 48 K CB -1.570 30.960 32.500 0.050 0.000 1.572 48 K HN 0.230 nan 8.250 nan 0.000 0.443 49 V N -3.093 116.865 119.914 0.074 0.000 3.120 49 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 49 V C -0.284 175.827 176.094 0.028 0.000 1.238 49 V CA -1.278 61.042 62.300 0.034 0.000 1.008 49 V CB 2.438 34.260 31.823 -0.002 0.000 1.064 49 V HN 0.279 nan 8.190 nan 0.000 0.434 50 K N 1.414 121.824 120.400 0.016 0.000 2.143 50 K HA 0.767 5.087 4.320 -0.000 0.000 0.272 50 K C -1.221 175.387 176.600 0.014 0.000 1.001 50 K CA -0.577 55.721 56.287 0.018 0.000 0.915 50 K CB 1.859 34.369 32.500 0.016 0.000 1.047 50 K HN 0.715 nan 8.250 nan 0.000 0.458 51 V N 5.027 124.952 119.914 0.018 0.000 2.398 51 V HA 0.129 4.249 4.120 -0.000 0.000 0.286 51 V C 0.721 176.827 176.094 0.019 0.000 1.026 51 V CA -0.567 61.745 62.300 0.019 0.000 0.868 51 V CB 1.509 33.348 31.823 0.025 0.000 0.982 51 V HN 0.738 nan 8.190 nan 0.000 0.443 52 V N 3.170 123.095 119.914 0.018 0.000 3.431 52 V HA 0.242 4.362 4.120 -0.000 0.000 0.253 52 V C 0.401 176.503 176.094 0.013 0.000 1.184 52 V CA 0.564 62.874 62.300 0.015 0.000 1.104 52 V CB 0.009 31.841 31.823 0.015 0.000 0.799 52 V HN 0.850 nan 8.190 nan 0.000 0.462 53 K N 0.258 120.666 120.400 0.013 0.000 2.546 53 K HA 0.646 4.966 4.320 -0.000 0.000 0.264 53 K C -1.910 174.696 176.600 0.010 0.000 0.937 53 K CA -0.446 55.846 56.287 0.009 0.000 0.833 53 K CB 2.483 34.984 32.500 0.003 0.000 1.378 53 K HN -0.172 nan 8.250 nan 0.000 0.432 54 V N 3.588 123.509 119.914 0.011 0.000 2.686 54 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 54 V C -1.253 174.847 176.094 0.011 0.000 1.065 54 V CA -0.931 61.378 62.300 0.015 0.000 0.894 54 V CB 2.116 33.958 31.823 0.032 0.000 1.004 54 V HN 0.841 nan 8.190 nan 0.000 0.424 55 N N 2.176 120.877 118.700 0.003 0.000 2.284 55 N HA 0.716 5.456 4.740 -0.000 0.000 0.300 55 N C -0.423 175.095 175.510 0.014 0.000 1.047 55 N CA -0.412 52.638 53.050 0.001 0.000 0.821 55 N CB 2.649 41.123 38.487 -0.020 0.000 1.337 55 N HN 0.865 nan 8.380 nan 0.000 0.482 56 T N -0.867 113.707 114.554 0.033 0.000 2.924 56 T HA 0.824 5.174 4.350 -0.000 0.000 0.291 56 T C -0.776 173.971 174.700 0.080 0.000 1.045 56 T CA -0.764 61.376 62.100 0.066 0.000 1.015 56 T CB 1.398 70.325 68.868 0.097 0.000 1.103 56 T HN 0.319 nan 8.240 nan 0.000 0.496 57 L N -1.192 120.113 121.223 0.137 0.000 2.703 57 L HA 0.453 4.793 4.340 -0.000 0.000 0.257 57 L C -1.199 175.836 176.870 0.275 0.000 0.923 57 L CA -0.856 54.080 54.840 0.160 0.000 0.936 57 L CB -0.019 42.081 42.059 0.069 0.000 1.482 57 L HN 0.992 nan 8.230 nan 0.000 0.432 58 H N 1.258 120.357 119.070 0.047 0.000 2.551 58 H HA 0.653 5.209 4.556 -0.000 0.000 0.358 58 H C -0.570 174.807 175.328 0.081 0.000 1.151 58 H CA -0.753 55.334 56.048 0.064 0.000 1.374 58 H CB 2.750 32.534 29.762 0.036 0.000 1.473 58 H HN 0.457 nan 8.280 nan 0.000 0.574 59 V N 3.564 123.597 119.914 0.199 0.000 2.284 59 V HA 0.067 4.187 4.120 -0.000 0.000 0.274 59 V C 0.260 176.408 176.094 0.089 0.000 1.023 59 V CA -0.691 61.704 62.300 0.159 0.000 0.808 59 V CB 0.630 32.592 31.823 0.231 0.000 1.035 59 V HN 0.603 nan 8.190 nan 0.000 0.445 60 R N 4.088 124.639 120.500 0.084 0.000 2.561 60 R HA 0.161 4.501 4.340 -0.000 0.000 0.347 60 R C 0.865 177.180 176.300 0.026 0.000 0.916 60 R CA 0.559 56.690 56.100 0.052 0.000 1.063 60 R CB -0.138 30.189 30.300 0.045 0.000 0.916 60 R HN 0.810 nan 8.270 nan 0.000 0.410 61 G N 4.728 113.529 108.800 0.002 0.000 2.353 61 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.239 61 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.239 61 G C -0.519 174.375 174.900 -0.010 0.000 1.295 61 G CA -0.558 44.528 45.100 -0.022 0.000 0.884 61 G HN 0.607 nan 8.290 nan 0.000 0.537 62 K N 1.269 121.661 120.400 -0.014 0.000 2.326 62 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 62 K C 0.313 176.909 176.600 -0.007 0.000 1.018 62 K CA -0.109 56.175 56.287 -0.005 0.000 0.962 62 K CB 1.211 33.709 32.500 -0.004 0.000 0.953 62 K HN 0.709 nan 8.250 nan 0.000 0.475 63 K N 2.396 122.796 120.400 -0.000 0.000 2.263 63 K HA 0.290 4.610 4.320 -0.000 0.000 0.272 63 K C -0.320 176.283 176.600 0.005 0.000 1.033 63 K CA -0.902 55.386 56.287 0.002 0.000 0.884 63 K CB 1.046 33.549 32.500 0.005 0.000 1.107 63 K HN 0.143 nan 8.250 nan 0.000 0.460 64 K N 2.179 122.583 120.400 0.006 0.000 2.502 64 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 64 K C -0.694 175.918 176.600 0.020 0.000 1.043 64 K CA -0.950 55.343 56.287 0.010 0.000 0.999 64 K CB 1.270 33.775 32.500 0.007 0.000 1.343 64 K HN 0.757 nan 8.250 nan 0.000 0.513 65 R N 0.433 120.950 120.500 0.027 0.000 2.647 65 R HA 0.283 4.623 4.340 -0.000 0.000 0.260 65 R C -1.837 174.494 176.300 0.052 0.000 1.154 65 R CA -0.399 55.727 56.100 0.044 0.000 1.029 65 R CB 0.822 31.140 30.300 0.030 0.000 1.262 65 R HN 0.583 nan 8.270 nan 0.000 0.437 66 L N 5.241 126.516 121.223 0.087 0.000 2.322 66 L HA 0.645 4.984 4.340 -0.000 0.000 0.281 66 L C 0.731 177.687 176.870 0.142 0.000 1.014 66 L CA 0.784 55.681 54.840 0.095 0.000 0.815 66 L CB 1.411 43.523 42.059 0.090 0.000 1.247 66 L HN 1.006 nan 8.230 nan 0.000 0.421 67 G N 4.782 113.634 108.800 0.087 0.000 2.594 67 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.297 67 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.297 67 G C 0.472 175.349 174.900 -0.039 0.000 1.273 67 G CA 0.817 45.948 45.100 0.051 0.000 0.974 67 G HN 1.023 nan 8.290 nan 0.000 0.552 68 R N -0.742 119.628 120.500 -0.218 0.000 2.299 68 R HA 0.297 4.637 4.340 -0.000 0.000 0.197 68 R C 0.611 176.700 176.300 -0.352 0.000 0.971 68 R CA 0.813 56.724 56.100 -0.316 0.000 1.030 68 R CB -0.221 29.835 30.300 -0.406 0.000 0.932 68 R HN 0.473 nan 8.270 nan 0.000 0.477 69 Y N 1.732 122.031 120.300 -0.003 0.000 2.613 69 Y HA 0.204 4.754 4.550 -0.000 0.000 0.354 69 Y C 0.239 176.137 175.900 -0.004 0.000 1.063 69 Y CA -0.919 57.179 58.100 -0.004 0.000 1.384 69 Y CB 0.281 38.739 38.460 -0.004 0.000 1.199 69 Y HN 0.036 nan 8.280 nan 0.000 0.517 70 L N 3.646 124.922 121.223 0.088 0.000 2.349 70 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 70 L C 0.474 177.381 176.870 0.062 0.000 1.115 70 L CA 0.278 55.151 54.840 0.055 0.000 0.820 70 L CB 0.576 42.647 42.059 0.021 0.000 1.135 70 L HN 0.798 nan 8.230 nan 0.000 0.445 71 G N 3.620 112.447 108.800 0.045 0.000 2.815 71 G HA2 0.609 4.569 3.960 -0.000 0.000 0.305 71 G HA3 0.609 4.569 3.960 -0.000 0.000 0.305 71 G C -1.908 173.001 174.900 0.016 0.000 1.277 71 G CA -0.682 44.437 45.100 0.032 0.000 0.795 71 G HN 0.503 nan 8.290 nan 0.000 0.528 72 K N -0.304 120.100 120.400 0.006 0.000 2.546 72 K HA 0.527 4.847 4.320 -0.000 0.000 0.264 72 K C -0.708 175.883 176.600 -0.015 0.000 0.937 72 K CA -0.782 55.503 56.287 -0.003 0.000 0.833 72 K CB 2.791 35.289 32.500 -0.002 0.000 1.378 72 K HN 0.435 nan 8.250 nan 0.000 0.432 73 R N 1.747 122.233 120.500 -0.024 0.000 2.560 73 R HA 0.347 4.687 4.340 -0.000 0.000 0.270 73 R C -2.023 174.247 176.300 -0.051 0.000 1.074 73 R CA -1.670 54.404 56.100 -0.043 0.000 1.140 73 R CB 0.185 30.452 30.300 -0.055 0.000 1.073 73 R HN 0.496 nan 8.270 nan 0.000 0.527 74 P HA 0.033 nan 4.420 nan 0.000 0.272 74 P C -1.090 176.157 177.300 -0.088 0.000 1.240 74 P CA -0.114 62.941 63.100 -0.075 0.000 0.791 74 P CB 0.544 32.191 31.700 -0.088 0.000 0.978 75 D N 0.737 121.091 120.400 -0.077 0.000 2.225 75 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 75 D C 0.130 176.358 176.300 -0.119 0.000 1.052 75 D CA -0.004 53.952 54.000 -0.072 0.000 0.909 75 D CB 0.656 41.431 40.800 -0.041 0.000 1.186 75 D HN 0.237 nan 8.370 nan 0.000 0.431 76 R N 0.500 120.937 120.500 -0.103 0.000 2.808 76 R HA 0.520 4.860 4.340 -0.000 0.000 0.272 76 R C -0.823 175.471 176.300 -0.009 0.000 0.995 76 R CA -1.048 55.001 56.100 -0.086 0.000 0.917 76 R CB 1.556 31.750 30.300 -0.177 0.000 1.217 76 R HN 0.168 nan 8.270 nan 0.000 0.471 77 K N 1.419 121.831 120.400 0.020 0.000 2.339 77 K HA 0.275 4.595 4.320 -0.000 0.000 0.264 77 K C -0.991 175.745 176.600 0.226 0.000 0.986 77 K CA -0.571 55.724 56.287 0.014 0.000 0.866 77 K CB 1.079 33.502 32.500 -0.129 0.000 1.103 77 K HN 0.440 nan 8.250 nan 0.000 0.441 78 K N 2.592 123.107 120.400 0.192 0.000 2.143 78 K HA 0.572 4.892 4.320 -0.000 0.000 0.272 78 K C -1.544 175.063 176.600 0.011 0.000 1.001 78 K CA -0.543 55.752 56.287 0.013 0.000 0.915 78 K CB 1.440 33.850 32.500 -0.150 0.000 1.047 78 K HN 0.639 nan 8.250 nan 0.000 0.458 79 A N 5.171 127.986 122.820 -0.008 0.000 2.437 79 A HA 0.416 4.736 4.320 -0.000 0.000 0.293 79 A C -0.812 176.753 177.584 -0.031 0.000 1.038 79 A CA -0.929 51.125 52.037 0.028 0.000 0.708 79 A CB 0.479 19.546 19.000 0.112 0.000 1.251 79 A HN 0.843 nan 8.150 nan 0.000 0.409 80 I N 1.068 121.591 120.570 -0.079 0.000 2.392 80 I HA 0.852 5.021 4.170 -0.000 0.000 0.295 80 I C -0.386 175.682 176.117 -0.081 0.000 0.985 80 I CA -0.909 60.303 61.300 -0.146 0.000 1.221 80 I CB 1.765 39.669 38.000 -0.161 0.000 1.366 80 I HN 0.451 nan 8.210 nan 0.000 0.467 81 V N 2.615 122.470 119.914 -0.099 0.000 2.815 81 V HA 0.610 4.729 4.120 -0.000 0.000 0.314 81 V C -0.498 175.598 176.094 0.002 0.000 1.064 81 V CA -0.669 61.616 62.300 -0.026 0.000 0.952 81 V CB 1.458 33.282 31.823 0.003 0.000 1.020 81 V HN 0.909 nan 8.190 nan 0.000 0.439 82 Q N 2.296 122.107 119.800 0.018 0.000 2.322 82 Q HA 0.659 4.999 4.340 -0.000 0.000 0.265 82 Q C -0.911 175.114 176.000 0.042 0.000 0.985 82 Q CA -0.529 55.295 55.803 0.036 0.000 0.849 82 Q CB 1.771 30.519 28.738 0.017 0.000 1.274 82 Q HN 1.056 nan 8.270 nan 0.000 0.449 83 V N 1.876 121.833 119.914 0.070 0.000 2.435 83 V HA 0.886 5.006 4.120 -0.000 0.000 0.290 83 V C 0.339 176.459 176.094 0.044 0.000 1.030 83 V CA -1.032 61.293 62.300 0.042 0.000 0.881 83 V CB 0.758 32.591 31.823 0.015 0.000 0.983 83 V HN 0.975 nan 8.190 nan 0.000 0.445 84 A N 6.661 129.497 122.820 0.027 0.000 2.632 84 A HA 0.215 4.535 4.320 -0.000 0.000 0.231 84 A C -1.456 176.147 177.584 0.031 0.000 1.027 84 A CA -0.052 52.000 52.037 0.025 0.000 0.759 84 A CB -0.740 18.271 19.000 0.019 0.000 0.939 84 A HN 0.899 nan 8.150 nan 0.000 0.505 85 P HA 0.113 nan 4.420 nan 0.000 0.261 85 P C 1.043 178.360 177.300 0.029 0.000 1.173 85 P CA 1.478 64.595 63.100 0.029 0.000 0.760 85 P CB 0.543 32.255 31.700 0.021 0.000 0.783 86 G N 1.928 110.750 108.800 0.035 0.000 2.358 86 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.224 86 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.224 86 G C 0.304 175.226 174.900 0.037 0.000 1.073 86 G CA -0.336 44.784 45.100 0.032 0.000 0.635 86 G HN 0.575 nan 8.290 nan 0.000 0.509 87 Q N 0.871 120.693 119.800 0.036 0.000 2.540 87 Q HA 0.477 4.817 4.340 -0.000 0.000 0.256 87 Q C 0.340 176.366 176.000 0.044 0.000 1.084 87 Q CA 1.010 56.828 55.803 0.025 0.000 0.956 87 Q CB 0.865 29.609 28.738 0.011 0.000 1.303 87 Q HN 0.793 nan 8.270 nan 0.000 0.509 88 K N 0.569 120.965 120.400 -0.007 0.000 2.584 88 K HA 0.187 4.507 4.320 -0.000 0.000 0.260 88 K C -1.435 175.072 176.600 -0.154 0.000 0.949 88 K CA -0.497 55.793 56.287 0.004 0.000 0.888 88 K CB 0.887 33.436 32.500 0.081 0.000 1.330 88 K HN 0.382 nan 8.250 nan 0.000 0.432 89 I N 4.696 124.968 120.570 -0.496 0.000 2.379 89 I HA 0.059 4.229 4.170 -0.000 0.000 0.290 89 I C 1.450 177.507 176.117 -0.101 0.000 1.063 89 I CA 0.111 61.176 61.300 -0.392 0.000 1.351 89 I CB 1.136 38.639 38.000 -0.828 0.000 1.410 89 I HN 0.810 nan 8.210 nan 0.000 0.505 90 E N 5.076 125.274 120.200 -0.002 0.000 2.047 90 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 90 E C 2.082 178.702 176.600 0.035 0.000 0.987 90 E CA 1.441 57.849 56.400 0.014 0.000 0.799 90 E CB 0.115 29.828 29.700 0.021 0.000 0.752 90 E HN 0.758 nan 8.360 nan 0.000 0.449 91 A N 1.607 124.488 122.820 0.103 0.000 1.881 91 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 91 A C 2.274 179.932 177.584 0.123 0.000 1.215 91 A CA 1.726 53.848 52.037 0.143 0.000 0.648 91 A CB -1.014 18.152 19.000 0.276 0.000 0.832 91 A HN 0.256 nan 8.150 nan 0.000 0.455 92 L N -0.306 120.992 121.223 0.125 0.000 2.675 92 L HA -0.029 4.311 4.340 -0.000 0.000 0.238 92 L C 1.894 178.599 176.870 -0.276 0.000 1.155 92 L CA 0.133 55.001 54.840 0.047 0.000 0.881 92 L CB -0.313 41.843 42.059 0.162 0.000 1.008 92 L HN 0.334 nan 8.230 nan 0.000 0.443 93 E N 0.287 120.380 120.200 -0.177 0.000 2.230 93 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 93 E C 2.038 178.567 176.600 -0.118 0.000 0.987 93 E CA 0.902 57.172 56.400 -0.217 0.000 0.841 93 E CB 0.107 29.742 29.700 -0.107 0.000 0.783 93 E HN 0.456 nan 8.360 nan 0.000 0.481 94 G N 0.865 109.636 108.800 -0.049 0.000 2.456 94 G HA2 0.243 4.203 3.960 -0.000 0.000 0.213 94 G HA3 0.243 4.203 3.960 -0.000 0.000 0.213 94 G C 0.761 175.641 174.900 -0.033 0.000 1.215 94 G CA 1.695 46.779 45.100 -0.026 0.000 0.805 94 G HN 0.381 nan 8.290 nan 0.000 0.537 95 L N 0.000 121.235 121.223 0.020 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