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 3oi5_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 0.000 174.625 174.700 -0.126 0.000 1.109 3 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 3 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 4 A N 1.938 124.634 122.820 -0.206 0.000 2.011 4 A HA 0.308 4.628 4.320 0.000 0.000 0.170 4 A C 0.597 177.876 177.584 -0.508 0.000 1.938 4 A CA -0.157 51.644 52.037 -0.395 0.000 1.498 4 A CB -0.351 18.323 19.000 -0.543 0.000 1.619 4 A HN 0.672 nan 8.150 nan 0.000 0.343 5 Y N 1.409 121.620 120.300 -0.148 0.000 2.519 5 Y HA 0.115 4.665 4.550 0.000 0.000 0.311 5 Y C 1.319 177.151 175.900 -0.113 0.000 1.207 5 Y CA 0.576 58.582 58.100 -0.156 0.000 1.289 5 Y CB 0.114 38.495 38.460 -0.132 0.000 1.059 5 Y HN 0.255 nan 8.280 nan 0.000 0.507 6 D N -1.321 119.042 120.400 -0.062 0.000 2.380 6 D HA -0.001 4.639 4.640 0.000 0.000 0.212 6 D C 2.085 178.321 176.300 -0.106 0.000 1.021 6 D CA 0.573 54.529 54.000 -0.073 0.000 0.884 6 D CB 0.330 41.071 40.800 -0.098 0.000 1.001 6 D HN 0.183 nan 8.370 nan 0.000 0.506 7 V N 1.345 121.188 119.914 -0.117 0.000 2.488 7 V HA -0.022 4.098 4.120 0.000 0.000 0.246 7 V C 1.324 177.407 176.094 -0.019 0.000 1.046 7 V CA 0.840 63.100 62.300 -0.067 0.000 1.053 7 V CB 0.154 31.919 31.823 -0.095 0.000 0.679 7 V HN 0.086 nan 8.190 nan 0.000 0.458 8 I N 0.065 120.586 120.570 -0.082 0.000 2.353 8 I HA 0.250 4.420 4.170 0.000 0.000 0.293 8 I C 0.478 176.620 176.117 0.042 0.000 0.992 8 I CA -0.015 61.239 61.300 -0.077 0.000 1.268 8 I CB 1.628 39.444 38.000 -0.306 0.000 1.387 8 I HN 0.094 nan 8.210 nan 0.000 0.478 9 L N 5.210 126.531 121.223 0.162 0.000 2.730 9 L HA 0.553 4.893 4.340 0.000 0.000 0.236 9 L C 0.436 177.479 176.870 0.288 0.000 1.061 9 L CA 0.162 55.132 54.840 0.216 0.000 0.898 9 L CB 0.543 42.751 42.059 0.249 0.000 1.270 9 L HN 0.759 nan 8.230 nan 0.000 0.500 10 A N -0.633 122.436 122.820 0.415 0.000 2.590 10 A HA 0.635 4.955 4.320 0.000 0.000 0.294 10 A C -2.947 174.976 177.584 0.566 0.000 1.046 10 A CA -0.790 51.537 52.037 0.483 0.000 0.684 10 A CB 0.594 19.918 19.000 0.540 0.000 1.279 10 A HN -0.232 nan 8.150 nan 0.000 0.415 11 P HA 0.365 nan 4.420 nan 0.000 0.278 11 P C -0.275 177.163 177.300 0.230 0.000 1.238 11 P CA -0.242 63.099 63.100 0.402 0.000 0.794 11 P CB 1.267 33.187 31.700 0.367 0.000 0.955 12 V N 5.087 124.957 119.914 -0.075 0.000 2.432 12 V HA 0.204 4.324 4.120 0.000 0.000 0.271 12 V C -0.486 175.607 176.094 -0.002 0.000 1.046 12 V CA -0.355 61.802 62.300 -0.239 0.000 0.945 12 V CB -0.619 30.749 31.823 -0.759 0.000 0.992 12 V HN 0.261 nan 8.190 nan 0.000 0.471 13 L N 8.223 129.536 121.223 0.150 0.000 2.288 13 L HA 0.644 4.984 4.340 0.000 0.000 0.283 13 L C 0.003 176.812 176.870 -0.102 0.000 1.072 13 L CA 0.029 54.925 54.840 0.094 0.000 0.862 13 L CB 0.594 42.790 42.059 0.228 0.000 1.245 13 L HN 0.889 nan 8.230 nan 0.000 0.432 14 S N -0.333 115.037 115.700 -0.550 0.000 2.558 14 S HA 0.210 4.680 4.470 0.000 0.000 0.277 14 S C 0.251 174.323 174.600 -0.880 0.000 1.143 14 S CA -0.861 57.048 58.200 -0.484 0.000 0.865 14 S CB 1.990 65.052 63.200 -0.231 0.000 1.102 14 S HN 0.475 nan 8.310 nan 0.000 0.454 15 E N 1.377 121.304 120.200 -0.455 0.000 2.147 15 E HA -0.184 4.166 4.350 0.000 0.000 0.199 15 E C 1.710 178.151 176.600 -0.266 0.000 1.005 15 E CA 1.997 58.233 56.400 -0.272 0.000 0.810 15 E CB -0.116 29.544 29.700 -0.067 0.000 0.736 15 E HN 0.680 nan 8.360 nan 0.000 0.460 16 K N -0.414 119.845 120.400 -0.235 0.000 2.057 16 K HA -0.105 4.215 4.320 0.000 0.000 0.206 16 K C 1.984 178.503 176.600 -0.134 0.000 1.050 16 K CA 1.213 57.417 56.287 -0.138 0.000 0.935 16 K CB -0.213 32.222 32.500 -0.107 0.000 0.715 16 K HN 0.150 nan 8.250 nan 0.000 0.439 17 A N 0.520 123.187 122.820 -0.254 0.000 1.873 17 A HA -0.210 4.110 4.320 0.000 0.000 0.218 17 A C 2.002 179.733 177.584 0.245 0.000 1.193 17 A CA 1.833 53.810 52.037 -0.099 0.000 0.629 17 A CB -1.137 17.735 19.000 -0.213 0.000 0.826 17 A HN 0.433 nan 8.150 nan 0.000 0.447 18 Y N -0.203 120.110 120.300 0.021 0.000 2.128 18 Y HA -0.115 4.435 4.550 0.000 0.000 0.284 18 Y C 2.974 178.849 175.900 -0.042 0.000 1.154 18 Y CA 0.168 58.038 58.100 -0.383 0.000 1.149 18 Y CB -1.633 36.517 38.460 -0.517 0.000 0.976 18 Y HN 0.333 nan 8.280 nan 0.000 0.505 19 A N 0.571 123.456 122.820 0.108 0.000 2.038 19 A HA -0.293 4.027 4.320 0.000 0.000 0.224 19 A C 2.625 180.304 177.584 0.158 0.000 1.190 19 A CA 2.344 54.435 52.037 0.089 0.000 0.668 19 A CB -1.536 17.485 19.000 0.034 0.000 0.820 19 A HN 0.549 nan 8.150 nan 0.000 0.474 20 G N -1.959 107.003 108.800 0.271 0.000 2.408 20 G HA2 0.067 4.027 3.960 0.000 0.000 0.215 20 G HA3 0.067 4.027 3.960 0.000 0.000 0.215 20 G C 1.228 176.285 174.900 0.262 0.000 1.156 20 G CA 0.799 46.028 45.100 0.216 0.000 0.793 20 G HN 0.414 nan 8.290 nan 0.000 0.535 21 F N 2.198 122.172 119.950 0.039 0.000 2.091 21 F HA -0.048 4.479 4.527 0.000 0.000 0.299 21 F C 3.067 178.882 175.800 0.024 0.000 1.103 21 F CA 0.458 58.482 58.000 0.039 0.000 1.228 21 F CB -1.165 37.802 39.000 -0.054 0.000 0.984 21 F HN 0.258 nan 8.300 nan 0.000 0.477 22 A N -1.052 121.903 122.820 0.224 0.000 1.920 22 A HA -0.310 4.010 4.320 0.000 0.000 0.229 22 A C 1.629 179.263 177.584 0.085 0.000 1.516 22 A CA 2.597 54.702 52.037 0.112 0.000 0.714 22 A CB -0.877 18.170 19.000 0.079 0.000 0.845 22 A HN 0.432 nan 8.150 nan 0.000 0.493 23 E N -2.833 117.414 120.200 0.077 0.000 2.989 23 E HA 0.512 4.862 4.350 0.000 0.000 0.182 23 E C 0.733 177.353 176.600 0.033 0.000 0.730 23 E CA 0.063 56.491 56.400 0.046 0.000 1.204 23 E CB -0.229 29.489 29.700 0.030 0.000 1.863 23 E HN 0.460 nan 8.360 nan 0.000 0.366 24 G N 2.663 111.470 108.800 0.011 0.000 2.498 24 G HA2 -0.142 3.818 3.960 0.000 0.000 0.295 24 G HA3 -0.142 3.818 3.960 0.000 0.000 0.295 24 G C 0.357 175.235 174.900 -0.038 0.000 0.657 24 G CA 1.063 46.155 45.100 -0.013 0.000 1.702 24 G HN 0.376 nan 8.290 nan 0.000 0.369 25 K N 0.627 120.994 120.400 -0.055 0.000 2.716 25 K HA -0.238 4.082 4.320 0.000 0.000 0.122 25 K C 0.682 177.183 176.600 -0.166 0.000 1.284 25 K CA 2.109 58.318 56.287 -0.130 0.000 0.856 25 K CB -0.532 31.811 32.500 -0.263 0.000 0.491 25 K HN 0.868 nan 8.250 nan 0.000 1.061 26 Y N -4.181 115.811 120.300 -0.512 0.000 2.876 26 Y HA 0.639 5.189 4.550 0.000 0.000 0.317 26 Y C -0.049 175.480 175.900 -0.618 0.000 1.369 26 Y CA -0.459 57.292 58.100 -0.582 0.000 1.101 26 Y CB 0.869 38.754 38.460 -0.958 0.000 1.346 26 Y HN 0.547 nan 8.280 nan 0.000 0.505 27 T N 0.096 114.365 114.554 -0.476 0.000 2.885 27 T HA 0.746 5.096 4.350 0.000 0.000 0.285 27 T C -1.624 172.654 174.700 -0.702 0.000 1.019 27 T CA -0.536 61.255 62.100 -0.514 0.000 1.010 27 T CB 0.415 69.095 68.868 -0.313 0.000 1.022 27 T HN 0.443 nan 8.240 nan 0.000 0.466 28 F N 0.793 120.635 119.950 -0.180 0.000 2.579 28 F HA 0.587 5.114 4.527 0.000 0.000 0.324 28 F C -0.416 175.238 175.800 -0.244 0.000 1.058 28 F CA -1.721 56.193 58.000 -0.142 0.000 0.944 28 F CB 0.968 39.986 39.000 0.031 0.000 1.245 28 F HN 0.607 nan 8.300 nan 0.000 0.477 29 W N 2.349 123.809 121.300 0.266 0.000 2.607 29 W HA 0.419 5.079 4.660 0.000 0.000 0.336 29 W C -0.338 176.283 176.519 0.170 0.000 1.439 29 W CA -0.456 56.991 57.345 0.170 0.000 1.346 29 W CB -0.296 29.248 29.460 0.140 0.000 1.425 29 W HN 0.124 nan 8.180 nan 0.000 0.565 30 V N 1.830 121.932 119.914 0.314 0.000 3.463 30 V HA 0.212 4.332 4.120 0.000 0.000 0.302 30 V C -0.068 176.154 176.094 0.214 0.000 1.097 30 V CA -1.071 61.354 62.300 0.208 0.000 1.003 30 V CB 0.712 32.604 31.823 0.116 0.000 1.229 30 V HN 0.365 nan 8.190 nan 0.000 0.444 31 H N 2.181 121.291 119.070 0.066 0.000 2.580 31 H HA 0.304 4.860 4.556 0.000 0.000 0.322 31 H C -1.863 173.488 175.328 0.039 0.000 1.082 31 H CA -1.594 54.486 56.048 0.053 0.000 1.383 31 H CB 1.481 31.261 29.762 0.030 0.000 1.450 31 H HN 0.249 nan 8.280 nan 0.000 0.505 32 P HA -0.267 nan 4.420 nan 0.000 0.216 32 P C -0.048 177.173 177.300 -0.131 0.000 1.167 32 P CA 2.094 65.035 63.100 -0.265 0.000 0.933 32 P CB 0.176 31.700 31.700 -0.293 0.000 0.793 33 K N -1.723 118.552 120.400 -0.209 0.000 2.646 33 K HA 0.528 4.848 4.320 0.000 0.000 0.270 33 K C 1.073 177.767 176.600 0.157 0.000 1.026 33 K CA -0.157 56.156 56.287 0.044 0.000 1.043 33 K CB -0.417 32.127 32.500 0.075 0.000 1.383 33 K HN 0.018 nan 8.250 nan 0.000 0.513 34 A N -0.265 122.645 122.820 0.150 0.000 2.766 34 A HA -0.274 4.046 4.320 0.000 0.000 0.287 34 A C 1.740 179.382 177.584 0.096 0.000 1.383 34 A CA 2.332 54.443 52.037 0.123 0.000 0.996 34 A CB -2.600 16.485 19.000 0.142 0.000 0.935 34 A HN 0.944 nan 8.150 nan 0.000 0.605 35 T N 0.040 114.644 114.554 0.083 0.000 2.721 35 T HA -0.211 4.139 4.350 0.000 0.000 0.268 35 T C 0.925 175.643 174.700 0.031 0.000 1.038 35 T CA 2.031 64.154 62.100 0.039 0.000 1.145 35 T CB -0.815 68.055 68.868 0.003 0.000 0.858 35 T HN 1.655 nan 8.240 nan 0.000 0.459 36 K N 1.932 122.355 120.400 0.038 0.000 2.382 36 K HA -0.124 4.196 4.320 0.000 0.000 0.244 36 K C 0.619 177.226 176.600 0.011 0.000 1.068 36 K CA 1.037 57.338 56.287 0.024 0.000 1.150 36 K CB -1.345 31.166 32.500 0.018 0.000 0.726 36 K HN 0.089 nan 8.250 nan 0.000 0.486 37 T N 2.327 116.887 114.554 0.010 0.000 2.932 37 T HA -0.150 4.200 4.350 0.000 0.000 0.269 37 T C 0.319 175.015 174.700 -0.007 0.000 1.131 37 T CA 1.564 63.666 62.100 0.002 0.000 1.107 37 T CB -0.338 68.533 68.868 0.004 0.000 0.824 37 T HN 0.631 nan 8.240 nan 0.000 0.552 38 E N 1.685 121.879 120.200 -0.009 0.000 2.441 38 E HA 0.031 4.381 4.350 0.000 0.000 0.210 38 E C 1.431 178.011 176.600 -0.034 0.000 1.306 38 E CA 0.004 56.391 56.400 -0.021 0.000 1.307 38 E CB -1.014 28.674 29.700 -0.020 0.000 1.297 38 E HN 0.714 nan 8.360 nan 0.000 0.440 39 I N -1.883 118.668 120.570 -0.031 0.000 3.812 39 I HA 0.028 4.198 4.170 0.000 0.000 0.320 39 I C 1.660 177.740 176.117 -0.061 0.000 1.276 39 I CA -0.067 61.201 61.300 -0.054 0.000 1.164 39 I CB 0.006 37.986 38.000 -0.035 0.000 1.009 39 I HN -0.065 nan 8.210 nan 0.000 0.431 40 K N 3.369 123.744 120.400 -0.042 0.000 1.963 40 K HA -0.211 4.109 4.320 0.000 0.000 0.216 40 K C 1.494 178.057 176.600 -0.063 0.000 1.045 40 K CA 2.342 58.606 56.287 -0.038 0.000 0.954 40 K CB -0.867 31.618 32.500 -0.025 0.000 0.732 40 K HN 0.424 nan 8.250 nan 0.000 0.442 41 N N 0.811 119.472 118.700 -0.065 0.000 2.609 41 N HA -0.052 4.688 4.740 0.000 0.000 0.190 41 N C 1.342 176.773 175.510 -0.131 0.000 1.157 41 N CA 1.009 54.010 53.050 -0.082 0.000 0.918 41 N CB 0.050 38.498 38.487 -0.066 0.000 0.978 41 N HN 0.452 nan 8.380 nan 0.000 0.448 42 A N 0.154 122.886 122.820 -0.146 0.000 1.903 42 A HA 0.125 4.445 4.320 0.000 0.000 0.213 42 A C 2.230 179.640 177.584 -0.289 0.000 1.185 42 A CA 0.713 52.617 52.037 -0.222 0.000 0.628 42 A CB -0.646 18.242 19.000 -0.187 0.000 0.830 42 A HN 0.150 nan 8.150 nan 0.000 0.446 43 V N 1.486 121.270 119.914 -0.217 0.000 2.261 43 V HA -0.290 3.830 4.120 0.000 0.000 0.246 43 V C 2.683 178.680 176.094 -0.160 0.000 1.047 43 V CA 2.460 64.631 62.300 -0.215 0.000 1.015 43 V CB -0.835 30.953 31.823 -0.059 0.000 0.642 43 V HN 0.885 nan 8.190 nan 0.000 0.446 44 E N 0.751 120.897 120.200 -0.090 0.000 2.072 44 E HA -0.213 4.137 4.350 0.000 0.000 0.191 44 E C 1.695 178.245 176.600 -0.083 0.000 0.985 44 E CA 1.610 57.986 56.400 -0.040 0.000 0.801 44 E CB -0.768 28.922 29.700 -0.018 0.000 0.750 44 E HN 0.646 nan 8.360 nan 0.000 0.452 45 T N -2.159 112.306 114.554 -0.148 0.000 3.609 45 T HA 0.485 4.835 4.350 0.000 0.000 0.245 45 T C 0.740 175.298 174.700 -0.236 0.000 0.980 45 T CA 0.240 62.247 62.100 -0.156 0.000 0.940 45 T CB 0.432 69.204 68.868 -0.160 0.000 1.105 45 T HN 0.330 nan 8.240 nan 0.000 0.627 46 A N -0.074 122.592 122.820 -0.256 0.000 2.414 46 A HA 0.483 4.803 4.320 0.000 0.000 0.165 46 A C 0.825 178.152 177.584 -0.428 0.000 1.718 46 A CA -0.421 51.397 52.037 -0.365 0.000 1.268 46 A CB 0.131 18.692 19.000 -0.731 0.000 1.547 46 A HN 0.525 nan 8.150 nan 0.000 0.462 47 F N 1.075 121.026 119.950 0.001 0.000 2.791 47 F HA 0.303 4.830 4.527 0.000 0.000 0.316 47 F C 0.108 175.919 175.800 0.018 0.000 1.134 47 F CA -0.581 57.432 58.000 0.021 0.000 1.222 47 F CB 0.632 39.635 39.000 0.006 0.000 1.034 47 F HN -0.063 nan 8.300 nan 0.000 0.516 48 K N 2.095 122.583 120.400 0.148 0.000 4.462 48 K HA -0.170 4.150 4.320 0.000 0.000 0.278 48 K C -0.528 176.128 176.600 0.094 0.000 0.789 48 K CA 0.312 56.654 56.287 0.092 0.000 0.765 48 K CB -1.212 31.338 32.500 0.083 0.000 1.839 48 K HN 0.288 nan 8.250 nan 0.000 0.418 49 V N -1.965 117.998 119.914 0.082 0.000 3.084 49 V HA 0.514 4.634 4.120 0.000 0.000 0.311 49 V C -0.318 175.795 176.094 0.032 0.000 1.311 49 V CA -1.096 61.242 62.300 0.062 0.000 1.062 49 V CB 2.138 34.009 31.823 0.080 0.000 1.113 49 V HN 0.310 nan 8.190 nan 0.000 0.468 50 K N 0.669 121.081 120.400 0.021 0.000 2.753 50 K HA 0.549 4.869 4.320 0.000 0.000 0.185 50 K C -1.239 175.363 176.600 0.003 0.000 1.071 50 K CA -0.394 55.898 56.287 0.009 0.000 0.999 50 K CB 1.139 33.644 32.500 0.008 0.000 1.244 50 K HN 0.591 nan 8.250 nan 0.000 0.594 51 V N 3.818 123.732 119.914 0.002 0.000 2.475 51 V HA -0.065 4.055 4.120 0.000 0.000 0.292 51 V C 1.247 177.337 176.094 -0.008 0.000 1.003 51 V CA 0.206 62.504 62.300 -0.004 0.000 1.120 51 V CB 0.917 32.737 31.823 -0.005 0.000 0.937 51 V HN 0.516 nan 8.190 nan 0.000 0.476 52 V N 4.066 123.974 119.914 -0.010 0.000 2.949 52 V HA 0.152 4.272 4.120 0.000 0.000 0.245 52 V C 0.685 176.773 176.094 -0.009 0.000 1.086 52 V CA 1.079 63.374 62.300 -0.008 0.000 1.097 52 V CB -0.062 31.757 31.823 -0.008 0.000 0.762 52 V HN 0.928 nan 8.190 nan 0.000 0.470 53 K N 0.162 120.554 120.400 -0.012 0.000 2.542 53 K HA 0.572 4.892 4.320 0.000 0.000 0.259 53 K C -2.123 174.467 176.600 -0.015 0.000 0.932 53 K CA -0.431 55.849 56.287 -0.012 0.000 0.820 53 K CB 2.790 35.283 32.500 -0.012 0.000 1.345 53 K HN -0.089 nan 8.250 nan 0.000 0.432 54 V N 2.965 122.872 119.914 -0.012 0.000 2.604 54 V HA 0.465 4.585 4.120 0.000 0.000 0.305 54 V C -0.534 175.553 176.094 -0.012 0.000 1.043 54 V CA -0.918 61.375 62.300 -0.012 0.000 0.888 54 V CB 1.758 33.577 31.823 -0.006 0.000 0.995 54 V HN 0.818 nan 8.190 nan 0.000 0.429 55 N N 1.793 120.482 118.700 -0.019 0.000 2.335 55 N HA 0.790 5.530 4.740 0.000 0.000 0.304 55 N C -0.921 174.576 175.510 -0.021 0.000 1.135 55 N CA -0.451 52.588 53.050 -0.017 0.000 0.817 55 N CB 2.739 41.212 38.487 -0.023 0.000 1.294 55 N HN 0.847 nan 8.380 nan 0.000 0.497 56 T N -0.823 113.723 114.554 -0.013 0.000 2.933 56 T HA 0.666 5.016 4.350 0.000 0.000 0.305 56 T C -1.297 173.399 174.700 -0.007 0.000 1.092 56 T CA -0.713 61.374 62.100 -0.022 0.000 1.008 56 T CB 1.264 70.120 68.868 -0.020 0.000 1.102 56 T HN 0.117 nan 8.240 nan 0.000 0.469 57 L N 2.033 123.240 121.223 -0.026 0.000 2.434 57 L HA 0.544 4.884 4.340 0.000 0.000 0.260 57 L C -0.069 176.794 176.870 -0.012 0.000 0.983 57 L CA -0.833 54.022 54.840 0.026 0.000 0.820 57 L CB 1.758 43.841 42.059 0.040 0.000 1.361 57 L HN 0.771 nan 8.230 nan 0.000 0.410 58 H N 0.455 119.569 119.070 0.072 0.000 2.488 58 H HA 0.777 5.333 4.556 0.000 0.000 0.347 58 H C -0.059 175.333 175.328 0.107 0.000 1.174 58 H CA -0.126 55.973 56.048 0.085 0.000 1.307 58 H CB 2.633 32.426 29.762 0.052 0.000 1.517 58 H HN 0.542 nan 8.280 nan 0.000 0.554 59 V N -0.376 119.676 119.914 0.228 0.000 6.997 59 V HA 0.464 4.584 4.120 0.000 0.000 0.248 59 V C -0.075 176.085 176.094 0.109 0.000 1.621 59 V CA -0.999 61.406 62.300 0.174 0.000 0.743 59 V CB -0.052 31.911 31.823 0.233 0.000 1.826 59 V HN 0.613 nan 8.190 nan 0.000 0.339 60 R N 0.736 121.273 120.500 0.061 0.000 3.023 60 R HA 0.239 4.579 4.340 0.000 0.000 0.236 60 R C 0.087 176.408 176.300 0.035 0.000 0.915 60 R CA 1.382 57.495 56.100 0.021 0.000 0.843 60 R CB -1.671 28.622 30.300 -0.012 0.000 1.003 60 R HN 1.968 nan 8.270 nan 0.000 0.320 61 G N -0.188 108.623 108.800 0.018 0.000 2.500 61 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 61 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 61 G C -1.493 173.389 174.900 -0.031 0.000 1.242 61 G CA -0.835 44.262 45.100 -0.006 0.000 0.859 61 G HN 0.277 nan 8.290 nan 0.000 0.481 62 K N 1.218 121.576 120.400 -0.070 0.000 2.484 62 K HA 0.325 4.645 4.320 0.000 0.000 0.226 62 K C -0.194 176.362 176.600 -0.073 0.000 1.031 62 K CA -0.379 55.839 56.287 -0.114 0.000 1.026 62 K CB 1.560 33.936 32.500 -0.207 0.000 1.412 62 K HN 0.285 nan 8.250 nan 0.000 0.492 63 K N 1.493 121.869 120.400 -0.040 0.000 2.140 63 K HA 0.279 4.599 4.320 0.000 0.000 0.237 63 K C -0.113 176.472 176.600 -0.026 0.000 1.045 63 K CA -0.473 55.797 56.287 -0.027 0.000 0.896 63 K CB 0.625 33.117 32.500 -0.013 0.000 1.122 63 K HN 0.201 nan 8.250 nan 0.000 0.503 64 K N 1.128 121.518 120.400 -0.017 0.000 2.525 64 K HA 0.359 4.679 4.320 0.000 0.000 0.254 64 K C -1.543 175.055 176.600 -0.002 0.000 0.934 64 K CA -0.702 55.578 56.287 -0.011 0.000 0.802 64 K CB 1.678 34.166 32.500 -0.021 0.000 1.295 64 K HN 0.363 nan 8.250 nan 0.000 0.433 65 R N 4.126 124.629 120.500 0.004 0.000 3.119 65 R HA 0.203 4.543 4.340 0.000 0.000 0.294 65 R C -0.472 175.835 176.300 0.011 0.000 1.267 65 R CA -0.340 55.763 56.100 0.005 0.000 1.078 65 R CB -0.711 29.592 30.300 0.005 0.000 1.320 65 R HN 0.896 nan 8.270 nan 0.000 0.380 66 L N 1.119 122.349 121.223 0.010 0.000 4.639 66 L HA -0.256 4.084 4.340 0.000 0.000 0.402 66 L C 0.325 177.209 176.870 0.023 0.000 1.069 66 L CA 1.162 56.011 54.840 0.014 0.000 1.105 66 L CB -0.850 41.217 42.059 0.013 0.000 2.122 66 L HN 0.908 nan 8.230 nan 0.000 0.662 67 G N -1.173 107.643 108.800 0.025 0.000 2.649 67 G HA2 0.602 4.562 3.960 0.000 0.000 0.078 67 G HA3 0.602 4.562 3.960 0.000 0.000 0.078 67 G C -0.884 174.041 174.900 0.040 0.000 1.110 67 G CA 0.014 45.142 45.100 0.047 0.000 1.269 67 G HN 0.480 nan 8.290 nan 0.000 0.581 68 R N -2.579 117.965 120.500 0.073 0.000 3.469 68 R HA 0.317 4.657 4.340 0.000 0.000 0.266 68 R C -1.308 175.069 176.300 0.128 0.000 0.896 68 R CA -0.668 55.442 56.100 0.016 0.000 0.778 68 R CB -0.218 30.000 30.300 -0.137 0.000 1.659 68 R HN 1.308 nan 8.270 nan 0.000 0.457 69 Y N -0.041 120.254 120.300 -0.008 0.000 2.788 69 Y HA -0.130 4.420 4.550 0.000 0.000 0.050 69 Y C -0.373 175.518 175.900 -0.016 0.000 1.997 69 Y CA 0.391 58.484 58.100 -0.011 0.000 1.194 69 Y CB -0.650 37.804 38.460 -0.009 0.000 1.860 69 Y HN 0.647 nan 8.280 nan 0.000 0.294 70 L N 2.114 123.400 121.223 0.105 0.000 2.492 70 L HA 0.937 5.277 4.340 0.000 0.000 0.263 70 L C 1.459 178.345 176.870 0.026 0.000 1.062 70 L CA 0.641 55.508 54.840 0.046 0.000 0.817 70 L CB 0.776 42.838 42.059 0.004 0.000 1.441 70 L HN 0.761 nan 8.230 nan 0.000 0.493 71 G N 0.948 109.737 108.800 -0.019 0.000 2.674 71 G HA2 -0.486 3.474 3.960 0.000 0.000 0.367 71 G HA3 -0.486 3.474 3.960 0.000 0.000 0.367 71 G C 0.679 175.562 174.900 -0.029 0.000 1.087 71 G CA 2.402 47.467 45.100 -0.058 0.000 0.898 71 G HN 1.273 nan 8.290 nan 0.000 0.652 72 K N -2.654 117.734 120.400 -0.021 0.000 2.906 72 K HA 0.106 4.426 4.320 0.000 0.000 0.253 72 K C 0.957 177.575 176.600 0.030 0.000 2.741 72 K CA 0.728 57.017 56.287 0.003 0.000 1.527 72 K CB -0.014 32.475 32.500 -0.018 0.000 2.983 72 K HN 1.349 nan 8.250 nan 0.000 0.405 73 R N -0.222 120.290 120.500 0.020 0.000 2.605 73 R HA 0.058 4.398 4.340 0.000 0.000 0.031 73 R C -2.774 173.585 176.300 0.100 0.000 0.498 73 R CA -0.307 55.846 56.100 0.088 0.000 0.751 73 R CB -1.157 29.237 30.300 0.156 0.000 0.802 73 R HN 0.144 nan 8.270 nan 0.000 0.599 74 P HA -0.114 nan 4.420 nan 0.000 0.212 74 P C -0.213 177.209 177.300 0.204 0.000 0.974 74 P CA 0.711 63.862 63.100 0.085 0.000 1.226 74 P CB -0.021 31.684 31.700 0.009 0.000 1.258 75 D N 3.242 123.626 120.400 -0.027 0.000 3.587 75 D HA -0.186 4.454 4.640 0.000 0.000 0.190 75 D C 0.592 176.922 176.300 0.050 0.000 1.039 75 D CA 1.249 55.115 54.000 -0.224 0.000 0.710 75 D CB 0.456 41.055 40.800 -0.334 0.000 1.146 75 D HN 0.436 nan 8.370 nan 0.000 0.552 76 R N 1.728 122.235 120.500 0.012 0.000 2.604 76 R HA 0.752 5.092 4.340 0.000 0.000 0.270 76 R C -0.670 175.581 176.300 -0.080 0.000 1.052 76 R CA -0.909 55.189 56.100 -0.002 0.000 0.902 76 R CB 1.750 31.987 30.300 -0.105 0.000 1.233 76 R HN 0.430 nan 8.270 nan 0.000 0.455 77 K N 0.627 120.980 120.400 -0.077 0.000 5.909 77 K HA 0.074 4.394 4.320 0.000 0.000 0.795 77 K C -1.575 174.986 176.600 -0.065 0.000 0.893 77 K CA -0.739 55.479 56.287 -0.115 0.000 1.085 77 K CB 0.079 32.515 32.500 -0.107 0.000 2.099 77 K HN 0.714 nan 8.250 nan 0.000 1.061 78 K N 1.083 121.430 120.400 -0.088 0.000 2.211 78 K HA 0.628 4.948 4.320 0.000 0.000 0.275 78 K C -0.545 176.011 176.600 -0.073 0.000 1.024 78 K CA -0.487 55.730 56.287 -0.118 0.000 0.887 78 K CB 1.623 34.039 32.500 -0.140 0.000 1.084 78 K HN 0.598 nan 8.250 nan 0.000 0.463 79 A N 3.508 126.288 122.820 -0.066 0.000 2.440 79 A HA 0.216 4.536 4.320 0.000 0.000 0.251 79 A C 0.685 178.212 177.584 -0.094 0.000 1.089 79 A CA -0.537 51.475 52.037 -0.041 0.000 0.779 79 A CB -0.136 18.883 19.000 0.032 0.000 1.022 79 A HN 1.054 nan 8.150 nan 0.000 0.492 80 I N 2.294 122.829 120.570 -0.058 0.000 2.585 80 I HA 0.103 4.273 4.170 0.000 0.000 0.254 80 I C -0.151 175.935 176.117 -0.050 0.000 1.129 80 I CA 0.651 61.918 61.300 -0.055 0.000 1.455 80 I CB 0.176 38.157 38.000 -0.031 0.000 1.111 80 I HN 0.514 nan 8.210 nan 0.000 0.433 81 V N 1.595 121.487 119.914 -0.037 0.000 3.478 81 V HA -0.261 3.859 4.120 0.000 0.000 0.498 81 V C -0.005 176.082 176.094 -0.012 0.000 0.682 81 V CA 0.770 63.055 62.300 -0.024 0.000 2.047 81 V CB -0.507 31.292 31.823 -0.039 0.000 2.481 81 V HN 0.827 nan 8.190 nan 0.000 0.507 82 Q N 4.945 124.743 119.800 -0.004 0.000 2.523 82 Q HA 0.295 4.635 4.340 0.000 0.000 0.283 82 Q C 0.339 176.340 176.000 0.001 0.000 1.140 82 Q CA 0.521 56.324 55.803 -0.000 0.000 0.981 82 Q CB 0.788 29.528 28.738 0.003 0.000 1.310 82 Q HN 1.922 nan 8.270 nan 0.000 0.483 83 V N 0.356 120.272 119.914 0.003 0.000 2.441 83 V HA 0.373 4.493 4.120 0.000 0.000 0.279 83 V C 0.961 177.060 176.094 0.008 0.000 0.990 83 V CA 0.531 62.834 62.300 0.005 0.000 1.116 83 V CB -1.107 30.719 31.823 0.005 0.000 0.977 83 V HN 1.418 nan 8.190 nan 0.000 0.470 84 A N 4.254 127.080 122.820 0.010 0.000 3.608 84 A HA -0.085 4.235 4.320 0.000 0.000 0.223 84 A C -0.401 177.192 177.584 0.015 0.000 0.836 84 A CA 0.426 52.471 52.037 0.013 0.000 1.868 84 A CB -2.842 16.166 19.000 0.013 0.000 0.811 84 A HN 0.786 nan 8.150 nan 0.000 0.690 85 P HA 0.106 nan 4.420 nan 0.000 0.231 85 P C 1.111 178.421 177.300 0.017 0.000 1.154 85 P CA 1.521 64.631 63.100 0.017 0.000 0.762 85 P CB -0.640 31.069 31.700 0.016 0.000 0.790 86 G N 1.432 110.242 108.800 0.017 0.000 2.515 86 G HA2 -0.070 3.890 3.960 0.000 0.000 0.293 86 G HA3 -0.070 3.890 3.960 0.000 0.000 0.293 86 G C 0.060 174.979 174.900 0.031 0.000 0.686 86 G CA 0.038 45.152 45.100 0.022 0.000 1.463 86 G HN 0.413 nan 8.290 nan 0.000 0.310 87 Q N 0.642 120.453 119.800 0.018 0.000 2.484 87 Q HA 0.733 5.073 4.340 0.000 0.000 0.285 87 Q C -0.485 175.516 176.000 0.001 0.000 1.097 87 Q CA -1.430 54.387 55.803 0.023 0.000 0.802 87 Q CB 1.664 30.421 28.738 0.031 0.000 1.444 87 Q HN 0.067 nan 8.270 nan 0.000 0.429 88 K N 0.358 120.768 120.400 0.016 0.000 7.247 88 K HA -0.231 4.089 4.320 0.000 0.000 0.645 88 K C -0.343 176.271 176.600 0.024 0.000 2.569 88 K CA 1.125 57.414 56.287 0.004 0.000 1.924 88 K CB -0.617 31.868 32.500 -0.025 0.000 1.930 88 K HN 0.865 nan 8.250 nan 0.000 0.292 89 I N -0.729 119.872 120.570 0.052 0.000 4.918 89 I HA -0.368 3.802 4.170 0.000 0.000 0.150 89 I C 1.684 177.864 176.117 0.105 0.000 1.706 89 I CA 2.039 63.387 61.300 0.079 0.000 1.277 89 I CB -1.429 36.652 38.000 0.134 0.000 2.725 89 I HN 0.826 nan 8.210 nan 0.000 0.213 90 E N 1.188 121.474 120.200 0.142 0.000 1.997 90 E HA -0.092 4.258 4.350 0.000 0.000 0.196 90 E C 2.068 178.704 176.600 0.060 0.000 0.990 90 E CA 1.348 57.913 56.400 0.275 0.000 0.845 90 E CB -0.168 29.668 29.700 0.227 0.000 0.795 90 E HN 0.499 nan 8.360 nan 0.000 0.479 91 A N 0.858 123.690 122.820 0.020 0.000 2.285 91 A HA -0.069 4.251 4.320 0.000 0.000 0.214 91 A C 0.860 178.398 177.584 -0.078 0.000 1.188 91 A CA 0.677 52.687 52.037 -0.045 0.000 0.707 91 A CB -0.674 18.314 19.000 -0.020 0.000 0.771 91 A HN 0.194 nan 8.150 nan 0.000 0.488 92 L N -1.366 119.819 121.223 -0.062 0.000 2.307 92 L HA 0.361 4.701 4.340 0.000 0.000 0.282 92 L C 0.829 177.606 176.870 -0.154 0.000 1.051 92 L CA -0.437 54.360 54.840 -0.071 0.000 0.804 92 L CB 1.119 43.172 42.059 -0.010 0.000 1.197 92 L HN 0.432 nan 8.230 nan 0.000 0.431 93 E N 2.512 122.614 120.200 -0.163 0.000 2.539 93 E HA -0.264 4.086 4.350 0.000 0.000 0.253 93 E C 0.964 177.296 176.600 -0.446 0.000 1.145 93 E CA 1.014 57.258 56.400 -0.260 0.000 0.738 93 E CB -1.168 28.388 29.700 -0.240 0.000 1.308 93 E HN 0.998 nan 8.360 nan 0.000 0.409 94 G N -2.432 106.168 108.800 -0.333 0.000 3.246 94 G HA2 -0.069 3.891 3.960 0.000 0.000 0.227 94 G HA3 -0.069 3.891 3.960 0.000 0.000 0.227 94 G C 0.814 175.421 174.900 -0.488 0.000 1.291 94 G CA 2.079 46.965 45.100 -0.356 0.000 0.900 94 G HN 1.672 nan 8.290 nan 0.000 0.538 95 L N 0.000 120.700 121.223 -0.872 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