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 2j03_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 0.000 174.631 174.700 -0.115 0.000 1.109 3 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 3 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 4 A N -0.017 122.696 122.820 -0.179 0.000 2.226 4 A HA 0.520 4.840 4.320 0.000 0.000 0.207 4 A C 1.173 178.691 177.584 -0.110 0.000 1.293 4 A CA -0.082 51.823 52.037 -0.219 0.000 0.968 4 A CB 0.016 18.781 19.000 -0.393 0.000 1.044 4 A HN 0.610 nan 8.150 nan 0.000 0.493 5 Y N -0.248 120.021 120.300 -0.052 0.000 2.430 5 Y HA 0.068 4.618 4.550 0.000 0.000 0.248 5 Y C 0.623 176.493 175.900 -0.051 0.000 1.108 5 Y CA -0.486 57.582 58.100 -0.054 0.000 1.264 5 Y CB 0.717 39.142 38.460 -0.058 0.000 1.172 5 Y HN 0.191 nan 8.280 nan 0.000 0.520 6 D N 0.927 121.371 120.400 0.073 0.000 2.387 6 D HA -0.060 4.580 4.640 0.000 0.000 0.257 6 D C 1.342 177.618 176.300 -0.040 0.000 1.198 6 D CA 0.559 54.552 54.000 -0.012 0.000 0.945 6 D CB 0.492 41.237 40.800 -0.093 0.000 0.907 6 D HN 0.244 nan 8.370 nan 0.000 0.518 7 V N -0.099 119.834 119.914 0.032 0.000 2.599 7 V HA 0.019 4.139 4.120 0.000 0.000 0.237 7 V C 0.919 177.053 176.094 0.067 0.000 1.081 7 V CA 0.156 62.489 62.300 0.054 0.000 1.107 7 V CB 0.322 32.176 31.823 0.051 0.000 0.808 7 V HN 0.009 nan 8.190 nan 0.000 0.486 8 I N 0.665 121.247 120.570 0.020 0.000 2.529 8 I HA 0.125 4.295 4.170 0.000 0.000 0.284 8 I C 0.761 176.915 176.117 0.062 0.000 1.082 8 I CA 0.887 62.166 61.300 -0.035 0.000 1.406 8 I CB 0.756 38.647 38.000 -0.182 0.000 1.405 8 I HN 0.060 nan 8.210 nan 0.000 0.548 9 L N 4.392 125.703 121.223 0.146 0.000 2.590 9 L HA 0.624 4.964 4.340 0.000 0.000 0.181 9 L C 0.599 177.606 176.870 0.229 0.000 1.134 9 L CA 0.046 54.996 54.840 0.184 0.000 0.850 9 L CB -0.258 41.934 42.059 0.223 0.000 1.172 9 L HN 0.658 nan 8.230 nan 0.000 0.498 10 A N -0.526 122.507 122.820 0.355 0.000 2.572 10 A HA 0.734 5.054 4.320 0.000 0.000 0.295 10 A C -2.769 175.100 177.584 0.474 0.000 1.072 10 A CA -1.110 51.164 52.037 0.395 0.000 0.691 10 A CB 1.314 20.547 19.000 0.389 0.000 1.291 10 A HN -0.132 nan 8.150 nan 0.000 0.404 11 P HA 0.340 nan 4.420 nan 0.000 0.275 11 P C -0.343 177.121 177.300 0.273 0.000 1.228 11 P CA -0.225 63.136 63.100 0.435 0.000 0.786 11 P CB 1.133 33.172 31.700 0.565 0.000 0.927 12 V N 4.327 124.257 119.914 0.025 0.000 2.644 12 V HA 0.394 4.514 4.120 0.000 0.000 0.295 12 V C -0.720 175.345 176.094 -0.047 0.000 1.053 12 V CA -0.497 61.730 62.300 -0.121 0.000 0.987 12 V CB 0.323 31.782 31.823 -0.607 0.000 1.006 12 V HN 0.259 nan 8.190 nan 0.000 0.472 13 L N 7.162 128.357 121.223 -0.047 0.000 2.454 13 L HA 0.632 4.972 4.340 0.000 0.000 0.258 13 L C -0.421 176.257 176.870 -0.320 0.000 1.025 13 L CA -0.153 54.531 54.840 -0.260 0.000 0.901 13 L CB 1.299 43.365 42.059 0.011 0.000 1.210 13 L HN 0.768 nan 8.230 nan 0.000 0.457 14 S N -0.876 114.490 115.700 -0.557 0.000 2.556 14 S HA 0.492 4.962 4.470 0.000 0.000 0.271 14 S C 0.403 174.778 174.600 -0.374 0.000 1.135 14 S CA -0.795 57.221 58.200 -0.306 0.000 0.858 14 S CB 2.475 65.583 63.200 -0.153 0.000 1.114 14 S HN 0.383 nan 8.310 nan 0.000 0.468 15 E N 1.769 121.905 120.200 -0.107 0.000 2.068 15 E HA -0.208 4.142 4.350 0.000 0.000 0.207 15 E C 1.681 178.253 176.600 -0.048 0.000 1.032 15 E CA 2.132 58.538 56.400 0.009 0.000 0.839 15 E CB -0.309 29.406 29.700 0.025 0.000 0.758 15 E HN 0.769 nan 8.360 nan 0.000 0.457 16 K N -0.192 120.168 120.400 -0.066 0.000 2.113 16 K HA -0.223 4.097 4.320 0.000 0.000 0.208 16 K C 1.992 178.552 176.600 -0.067 0.000 1.047 16 K CA 1.403 57.659 56.287 -0.052 0.000 0.928 16 K CB -0.207 32.260 32.500 -0.054 0.000 0.716 16 K HN 0.174 nan 8.250 nan 0.000 0.446 17 A N 0.543 123.260 122.820 -0.173 0.000 1.841 17 A HA -0.198 4.122 4.320 0.000 0.000 0.216 17 A C 1.972 179.590 177.584 0.056 0.000 1.199 17 A CA 1.759 53.701 52.037 -0.158 0.000 0.621 17 A CB -1.098 17.673 19.000 -0.381 0.000 0.835 17 A HN 0.403 nan 8.150 nan 0.000 0.445 18 Y N -0.051 120.230 120.300 -0.031 0.000 2.128 18 Y HA -0.086 4.464 4.550 0.000 0.000 0.284 18 Y C 2.986 178.838 175.900 -0.079 0.000 1.154 18 Y CA 0.415 58.277 58.100 -0.396 0.000 1.149 18 Y CB -1.319 36.809 38.460 -0.553 0.000 0.976 18 Y HN 0.322 nan 8.280 nan 0.000 0.505 19 A N 0.685 123.576 122.820 0.119 0.000 1.971 19 A HA -0.271 4.049 4.320 0.000 0.000 0.222 19 A C 2.661 180.341 177.584 0.159 0.000 1.182 19 A CA 2.223 54.317 52.037 0.094 0.000 0.649 19 A CB -1.619 17.411 19.000 0.050 0.000 0.818 19 A HN 0.528 nan 8.150 nan 0.000 0.458 20 G N -1.179 107.753 108.800 0.221 0.000 2.440 20 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 20 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 20 G C 1.259 176.303 174.900 0.240 0.000 1.154 20 G CA 1.135 46.347 45.100 0.186 0.000 0.767 20 G HN 0.429 nan 8.290 nan 0.000 0.552 21 F N 2.140 122.096 119.950 0.009 0.000 2.106 21 F HA -0.217 4.310 4.527 0.000 0.000 0.299 21 F C 3.051 178.853 175.800 0.005 0.000 1.082 21 F CA 0.622 58.627 58.000 0.009 0.000 1.244 21 F CB -1.156 37.830 39.000 -0.023 0.000 0.997 21 F HN 0.293 nan 8.300 nan 0.000 0.486 22 A N -0.977 121.967 122.820 0.206 0.000 1.916 22 A HA -0.346 3.974 4.320 0.000 0.000 0.224 22 A C 1.917 179.544 177.584 0.071 0.000 1.366 22 A CA 2.907 55.007 52.037 0.104 0.000 0.692 22 A CB -0.783 18.258 19.000 0.069 0.000 0.841 22 A HN 0.480 nan 8.150 nan 0.000 0.480 23 E N -2.571 117.660 120.200 0.052 0.000 3.534 23 E HA 0.417 4.767 4.350 0.000 0.000 0.236 23 E C 0.989 177.584 176.600 -0.008 0.000 1.100 23 E CA 0.262 56.673 56.400 0.020 0.000 0.860 23 E CB -0.599 29.108 29.700 0.012 0.000 3.156 23 E HN 0.472 nan 8.360 nan 0.000 0.569 24 G N 2.670 111.457 108.800 -0.021 0.000 2.192 24 G HA2 0.119 4.079 3.960 0.000 0.000 0.258 24 G HA3 0.119 4.079 3.960 0.000 0.000 0.258 24 G C 0.113 174.957 174.900 -0.094 0.000 1.185 24 G CA 0.196 45.264 45.100 -0.055 0.000 0.976 24 G HN 0.203 nan 8.290 nan 0.000 0.446 25 K N 1.149 121.458 120.400 -0.151 0.000 2.186 25 K HA 0.006 4.326 4.320 0.000 0.000 0.250 25 K C 0.662 177.081 176.600 -0.302 0.000 1.044 25 K CA 0.485 56.613 56.287 -0.265 0.000 0.795 25 K CB -0.060 32.234 32.500 -0.342 0.000 1.052 25 K HN 0.612 nan 8.250 nan 0.000 0.535 26 Y N -2.647 117.219 120.300 -0.723 0.000 2.496 26 Y HA 0.540 5.090 4.550 0.000 0.000 0.325 26 Y C 0.382 175.811 175.900 -0.784 0.000 1.271 26 Y CA -1.127 56.593 58.100 -0.633 0.000 1.368 26 Y CB -0.096 37.993 38.460 -0.619 0.000 1.415 26 Y HN 0.470 nan 8.280 nan 0.000 0.527 27 T N 0.303 114.442 114.554 -0.691 0.000 2.943 27 T HA 0.696 5.046 4.350 0.000 0.000 0.284 27 T C -1.419 172.699 174.700 -0.969 0.000 1.015 27 T CA -0.554 61.065 62.100 -0.801 0.000 1.042 27 T CB 0.034 68.626 68.868 -0.461 0.000 1.055 27 T HN 0.431 nan 8.240 nan 0.000 0.500 28 F N 0.405 120.088 119.950 -0.446 0.000 2.577 28 F HA 0.580 5.107 4.527 0.000 0.000 0.318 28 F C -0.710 174.937 175.800 -0.255 0.000 1.065 28 F CA -1.967 55.844 58.000 -0.315 0.000 0.929 28 F CB 0.854 39.729 39.000 -0.207 0.000 1.237 28 F HN 0.587 nan 8.300 nan 0.000 0.468 29 W N 2.055 123.466 121.300 0.186 0.000 2.368 29 W HA 0.516 5.176 4.660 0.000 0.000 0.316 29 W C -0.236 176.348 176.519 0.108 0.000 1.375 29 W CA -0.372 57.037 57.345 0.108 0.000 1.261 29 W CB 0.290 29.806 29.460 0.093 0.000 1.298 29 W HN 0.199 nan 8.180 nan 0.000 0.539 30 V N 1.636 121.722 119.914 0.287 0.000 3.553 30 V HA 0.202 4.322 4.120 0.000 0.000 0.287 30 V C -0.212 176.015 176.094 0.223 0.000 1.111 30 V CA -0.937 61.481 62.300 0.195 0.000 0.950 30 V CB 0.533 32.423 31.823 0.112 0.000 1.243 30 V HN 0.352 nan 8.190 nan 0.000 0.443 31 H N 2.769 121.884 119.070 0.075 0.000 2.580 31 H HA 0.296 4.852 4.556 0.000 0.000 0.322 31 H C -1.702 173.657 175.328 0.052 0.000 1.082 31 H CA -1.852 54.234 56.048 0.063 0.000 1.383 31 H CB 1.325 31.116 29.762 0.048 0.000 1.450 31 H HN 0.235 nan 8.280 nan 0.000 0.505 32 P HA -0.284 nan 4.420 nan 0.000 0.214 32 P C 0.058 177.214 177.300 -0.240 0.000 1.164 32 P CA 1.981 64.926 63.100 -0.258 0.000 0.942 32 P CB 0.238 31.789 31.700 -0.249 0.000 0.791 33 K N -1.016 119.144 120.400 -0.399 0.000 2.646 33 K HA 0.450 4.770 4.320 0.000 0.000 0.270 33 K C 1.152 177.758 176.600 0.010 0.000 1.026 33 K CA -0.011 56.203 56.287 -0.123 0.000 1.043 33 K CB -0.528 31.939 32.500 -0.056 0.000 1.383 33 K HN 0.121 nan 8.250 nan 0.000 0.513 34 A N -0.680 122.196 122.820 0.094 0.000 3.292 34 A HA -0.265 4.055 4.320 0.000 0.000 0.273 34 A C 1.685 179.333 177.584 0.106 0.000 1.153 34 A CA 2.399 54.516 52.037 0.134 0.000 0.998 34 A CB -2.662 16.481 19.000 0.238 0.000 0.977 34 A HN 0.930 nan 8.150 nan 0.000 0.707 35 T N -0.096 114.498 114.554 0.066 0.000 2.869 35 T HA -0.105 4.245 4.350 0.000 0.000 0.270 35 T C 0.856 175.575 174.700 0.032 0.000 1.082 35 T CA 1.746 63.870 62.100 0.040 0.000 1.123 35 T CB -0.852 68.007 68.868 -0.014 0.000 0.856 35 T HN 1.582 nan 8.240 nan 0.000 0.499 36 K N 1.936 122.357 120.400 0.034 0.000 2.365 36 K HA -0.144 4.176 4.320 0.000 0.000 0.242 36 K C 0.592 177.202 176.600 0.017 0.000 1.078 36 K CA 1.083 57.386 56.287 0.026 0.000 1.143 36 K CB -1.483 31.034 32.500 0.029 0.000 0.735 36 K HN 0.094 nan 8.250 nan 0.000 0.494 37 T N 2.037 116.597 114.554 0.010 0.000 2.882 37 T HA -0.162 4.188 4.350 0.000 0.000 0.268 37 T C 0.621 175.324 174.700 0.004 0.000 1.104 37 T CA 1.601 63.703 62.100 0.003 0.000 1.118 37 T CB -0.270 68.598 68.868 0.001 0.000 0.831 37 T HN 0.580 nan 8.240 nan 0.000 0.529 38 E N 1.389 121.594 120.200 0.009 0.000 2.357 38 E HA 0.032 4.382 4.350 0.000 0.000 0.194 38 E C 1.366 177.972 176.600 0.011 0.000 1.177 38 E CA 0.016 56.422 56.400 0.009 0.000 0.998 38 E CB -0.784 28.923 29.700 0.011 0.000 1.106 38 E HN 0.743 nan 8.360 nan 0.000 0.470 39 I N -1.910 118.665 120.570 0.009 0.000 3.752 39 I HA 0.042 4.212 4.170 0.000 0.000 0.313 39 I C 1.475 177.589 176.117 -0.004 0.000 1.304 39 I CA -0.065 61.239 61.300 0.007 0.000 1.171 39 I CB -0.175 37.828 38.000 0.006 0.000 1.038 39 I HN -0.122 nan 8.210 nan 0.000 0.427 40 K N 2.774 123.174 120.400 0.000 0.000 2.020 40 K HA -0.072 4.248 4.320 0.000 0.000 0.206 40 K C 1.037 177.643 176.600 0.009 0.000 1.038 40 K CA 1.404 57.690 56.287 -0.001 0.000 0.947 40 K CB -0.969 31.530 32.500 -0.001 0.000 0.744 40 K HN 0.396 nan 8.250 nan 0.000 0.442 41 N N 0.537 119.245 118.700 0.013 0.000 3.085 41 N HA 0.132 4.872 4.740 0.000 0.000 0.313 41 N C 0.191 175.719 175.510 0.030 0.000 1.277 41 N CA 0.344 53.407 53.050 0.021 0.000 1.150 41 N CB 0.801 39.297 38.487 0.016 0.000 1.437 41 N HN 0.463 nan 8.380 nan 0.000 0.558 42 A N -1.045 121.795 122.820 0.033 0.000 1.704 42 A HA 0.187 4.507 4.320 0.000 0.000 0.211 42 A C 1.378 178.996 177.584 0.055 0.000 1.792 42 A CA 0.047 52.112 52.037 0.048 0.000 1.264 42 A CB -0.063 18.952 19.000 0.025 0.000 1.235 42 A HN 0.181 nan 8.150 nan 0.000 0.440 43 V N 1.676 121.600 119.914 0.016 0.000 2.878 43 V HA -0.078 4.042 4.120 0.000 0.000 0.250 43 V C 2.089 178.274 176.094 0.152 0.000 1.075 43 V CA 2.042 64.363 62.300 0.034 0.000 1.096 43 V CB -0.189 31.531 31.823 -0.172 0.000 0.724 43 V HN 0.787 nan 8.190 nan 0.000 0.467 44 E N 0.006 120.255 120.200 0.081 0.000 2.502 44 E HA -0.096 4.254 4.350 0.000 0.000 0.194 44 E C 1.343 177.993 176.600 0.082 0.000 1.062 44 E CA 1.091 57.542 56.400 0.086 0.000 0.867 44 E CB -0.234 29.495 29.700 0.047 0.000 0.888 44 E HN 0.664 nan 8.360 nan 0.000 0.510 45 T N -3.739 110.867 114.554 0.086 0.000 3.054 45 T HA 0.554 4.904 4.350 0.000 0.000 0.255 45 T C 1.295 176.032 174.700 0.061 0.000 1.035 45 T CA 0.081 62.231 62.100 0.083 0.000 0.941 45 T CB 1.072 70.003 68.868 0.105 0.000 1.026 45 T HN 0.214 nan 8.240 nan 0.000 0.533 46 A N 0.431 123.248 122.820 -0.004 0.000 2.009 46 A HA 0.588 4.908 4.320 0.000 0.000 0.197 46 A C 0.941 178.234 177.584 -0.486 0.000 1.471 46 A CA -0.190 51.656 52.037 -0.318 0.000 0.973 46 A CB 0.013 18.724 19.000 -0.482 0.000 1.020 46 A HN 0.416 nan 8.150 nan 0.000 0.476 47 F N 0.762 120.659 119.950 -0.088 0.000 2.654 47 F HA 0.353 4.880 4.527 0.000 0.000 0.303 47 F C 0.079 175.869 175.800 -0.017 0.000 1.099 47 F CA -0.514 57.459 58.000 -0.044 0.000 1.270 47 F CB 0.056 39.042 39.000 -0.024 0.000 1.024 47 F HN -0.035 nan 8.300 nan 0.000 0.548 48 K N 1.641 122.107 120.400 0.110 0.000 5.163 48 K HA -0.091 4.229 4.320 0.000 0.000 0.320 48 K C -0.669 175.981 176.600 0.082 0.000 0.822 48 K CA 0.558 56.889 56.287 0.074 0.000 0.981 48 K CB -1.230 31.294 32.500 0.041 0.000 1.877 48 K HN 0.271 nan 8.250 nan 0.000 0.400 49 V N -2.112 117.848 119.914 0.076 0.000 3.121 49 V HA 0.483 4.603 4.120 0.000 0.000 0.308 49 V C -0.934 175.182 176.094 0.036 0.000 1.492 49 V CA -1.211 61.122 62.300 0.055 0.000 1.034 49 V CB 2.020 33.877 31.823 0.057 0.000 1.066 49 V HN 0.369 nan 8.190 nan 0.000 0.472 50 K N 0.690 121.104 120.400 0.023 0.000 2.339 50 K HA 0.731 5.051 4.320 0.000 0.000 0.264 50 K C -1.462 175.141 176.600 0.004 0.000 0.986 50 K CA -0.500 55.795 56.287 0.014 0.000 0.866 50 K CB 1.714 34.221 32.500 0.011 0.000 1.103 50 K HN 0.658 nan 8.250 nan 0.000 0.441 51 V N 5.000 124.915 119.914 0.001 0.000 2.383 51 V HA 0.138 4.258 4.120 0.000 0.000 0.275 51 V C 0.722 176.810 176.094 -0.010 0.000 1.036 51 V CA -0.606 61.688 62.300 -0.011 0.000 0.889 51 V CB 1.361 33.177 31.823 -0.013 0.000 0.985 51 V HN 0.649 nan 8.190 nan 0.000 0.459 52 V N 3.672 123.577 119.914 -0.015 0.000 3.621 52 V HA 0.295 4.415 4.120 0.000 0.000 0.285 52 V C 0.411 176.496 176.094 -0.015 0.000 1.346 52 V CA 0.497 62.789 62.300 -0.012 0.000 1.104 52 V CB -0.404 31.413 31.823 -0.011 0.000 0.913 52 V HN 0.934 nan 8.190 nan 0.000 0.432 53 K N 0.324 120.711 120.400 -0.022 0.000 2.598 53 K HA 0.566 4.886 4.320 0.000 0.000 0.271 53 K C -2.217 174.365 176.600 -0.031 0.000 0.947 53 K CA -0.397 55.876 56.287 -0.023 0.000 0.854 53 K CB 2.664 35.150 32.500 -0.025 0.000 1.401 53 K HN -0.113 nan 8.250 nan 0.000 0.415 54 V N 1.688 121.585 119.914 -0.027 0.000 3.007 54 V HA 0.612 4.733 4.120 0.000 0.000 0.311 54 V C -0.734 175.340 176.094 -0.033 0.000 1.120 54 V CA -1.019 61.262 62.300 -0.032 0.000 0.980 54 V CB 2.133 33.942 31.823 -0.022 0.000 1.033 54 V HN 0.865 nan 8.190 nan 0.000 0.429 55 N N 0.687 119.361 118.700 -0.043 0.000 2.455 55 N HA 0.806 5.546 4.740 0.000 0.000 0.278 55 N C -1.260 174.221 175.510 -0.048 0.000 1.291 55 N CA -0.497 52.528 53.050 -0.041 0.000 0.780 55 N CB 3.006 41.464 38.487 -0.048 0.000 1.520 55 N HN 0.929 nan 8.380 nan 0.000 0.486 56 T N -1.495 113.035 114.554 -0.041 0.000 2.868 56 T HA 0.715 5.065 4.350 0.000 0.000 0.306 56 T C -1.039 173.632 174.700 -0.050 0.000 1.224 56 T CA -0.514 61.552 62.100 -0.057 0.000 1.012 56 T CB 1.593 70.427 68.868 -0.057 0.000 1.221 56 T HN 0.181 nan 8.240 nan 0.000 0.499 57 L N 0.037 121.210 121.223 -0.084 0.000 2.532 57 L HA 0.792 5.132 4.340 0.000 0.000 0.245 57 L C -0.005 176.788 176.870 -0.129 0.000 1.319 57 L CA -0.800 54.022 54.840 -0.030 0.000 1.365 57 L CB 0.462 42.521 42.059 -0.000 0.000 1.736 57 L HN 0.897 nan 8.230 nan 0.000 0.517 58 H N -2.276 116.841 119.070 0.078 0.000 2.917 58 H HA 0.814 5.370 4.556 0.000 0.000 0.269 58 H C -1.136 174.262 175.328 0.118 0.000 1.488 58 H CA 0.226 56.330 56.048 0.092 0.000 1.173 58 H CB 1.722 31.515 29.762 0.052 0.000 1.868 58 H HN 0.336 nan 8.280 nan 0.000 0.600 59 V N -2.168 117.895 119.914 0.248 0.000 5.776 59 V HA 0.295 4.415 4.120 0.000 0.000 0.307 59 V C -0.826 175.318 176.094 0.084 0.000 1.671 59 V CA -1.164 61.230 62.300 0.157 0.000 0.825 59 V CB -0.292 31.645 31.823 0.191 0.000 1.458 59 V HN 0.676 nan 8.190 nan 0.000 0.430 60 R N 1.520 122.048 120.500 0.046 0.000 1.802 60 R HA -0.073 4.267 4.340 0.000 0.000 0.316 60 R C 0.249 176.545 176.300 -0.005 0.000 1.283 60 R CA 0.979 57.081 56.100 0.003 0.000 1.303 60 R CB -1.858 28.433 30.300 -0.016 0.000 3.559 60 R HN 1.514 nan 8.270 nan 0.000 0.440 61 G N 2.440 111.228 108.800 -0.020 0.000 2.574 61 G HA2 0.515 4.475 3.960 0.000 0.000 0.248 61 G HA3 0.515 4.475 3.960 0.000 0.000 0.248 61 G C -0.285 174.573 174.900 -0.071 0.000 1.422 61 G CA -0.628 44.444 45.100 -0.045 0.000 1.051 61 G HN 0.386 nan 8.290 nan 0.000 0.560 62 K N -0.806 119.538 120.400 -0.093 0.000 2.288 62 K HA 0.667 4.987 4.320 0.000 0.000 0.234 62 K C -0.835 175.734 176.600 -0.051 0.000 1.037 62 K CA -0.569 55.653 56.287 -0.108 0.000 0.914 62 K CB 1.721 34.115 32.500 -0.176 0.000 1.197 62 K HN 0.284 nan 8.250 nan 0.000 0.471 63 K N 0.764 121.145 120.400 -0.031 0.000 2.557 63 K HA 0.214 4.534 4.320 0.000 0.000 0.261 63 K C -1.416 175.184 176.600 0.001 0.000 0.932 63 K CA -0.752 55.529 56.287 -0.010 0.000 0.829 63 K CB 2.590 35.090 32.500 0.001 0.000 1.358 63 K HN 0.335 nan 8.250 nan 0.000 0.430 64 K N 1.491 121.892 120.400 0.001 0.000 2.132 64 K HA 0.478 4.798 4.320 0.000 0.000 0.241 64 K C -0.812 175.795 176.600 0.012 0.000 1.000 64 K CA -0.395 55.896 56.287 0.007 0.000 0.911 64 K CB 0.818 33.319 32.500 0.002 0.000 1.093 64 K HN 0.489 nan 8.250 nan 0.000 0.460 65 R N 2.064 122.572 120.500 0.014 0.000 1.224 65 R HA -0.111 4.229 4.340 0.000 0.000 0.422 65 R C 0.012 176.323 176.300 0.018 0.000 1.204 65 R CA 0.728 56.837 56.100 0.014 0.000 0.583 65 R CB -1.901 28.406 30.300 0.011 0.000 2.403 65 R HN 0.911 nan 8.270 nan 0.000 0.511 66 L N -0.637 120.597 121.223 0.018 0.000 4.235 66 L HA -0.343 3.997 4.340 0.000 0.000 0.385 66 L C 0.846 177.733 176.870 0.028 0.000 0.733 66 L CA 2.260 57.112 54.840 0.019 0.000 2.629 66 L CB -0.766 41.303 42.059 0.015 0.000 1.001 66 L HN 0.900 nan 8.230 nan 0.000 0.662 67 G N -2.054 106.769 108.800 0.038 0.000 3.255 67 G HA2 0.751 4.711 3.960 0.000 0.000 0.161 67 G HA3 0.751 4.711 3.960 0.000 0.000 0.161 67 G C -0.648 174.304 174.900 0.085 0.000 1.173 67 G CA -0.016 45.121 45.100 0.062 0.000 1.106 67 G HN 0.389 nan 8.290 nan 0.000 0.650 68 R N -3.150 117.430 120.500 0.134 0.000 4.217 68 R HA 0.341 4.681 4.340 0.000 0.000 0.251 68 R C -1.217 175.219 176.300 0.226 0.000 0.929 68 R CA -0.992 55.188 56.100 0.134 0.000 0.710 68 R CB -0.066 30.294 30.300 0.099 0.000 1.905 68 R HN 0.731 nan 8.270 nan 0.000 0.380 69 Y N 0.788 121.084 120.300 -0.006 0.000 2.634 69 Y HA -0.142 4.408 4.550 0.000 0.000 0.072 69 Y C -0.313 175.579 175.900 -0.012 0.000 1.791 69 Y CA 0.370 58.465 58.100 -0.009 0.000 1.315 69 Y CB -0.685 37.770 38.460 -0.008 0.000 1.961 69 Y HN 0.539 nan 8.280 nan 0.000 0.276 70 L N 2.773 124.040 121.223 0.072 0.000 2.358 70 L HA 0.899 5.240 4.340 0.000 0.000 0.268 70 L C 1.278 178.164 176.870 0.026 0.000 1.032 70 L CA 0.592 55.454 54.840 0.035 0.000 0.805 70 L CB 1.162 43.218 42.059 -0.005 0.000 1.253 70 L HN 0.901 nan 8.230 nan 0.000 0.452 71 G N 2.457 111.252 108.800 -0.009 0.000 2.596 71 G HA2 -0.365 3.595 3.960 0.000 0.000 0.421 71 G HA3 -0.365 3.595 3.960 0.000 0.000 0.421 71 G C 0.279 175.175 174.900 -0.008 0.000 1.364 71 G CA 1.356 46.433 45.100 -0.039 0.000 0.954 71 G HN 0.999 nan 8.290 nan 0.000 0.524 72 K N -0.707 119.680 120.400 -0.022 0.000 3.794 72 K HA 0.593 4.913 4.320 0.000 0.000 0.302 72 K C 0.836 177.455 176.600 0.031 0.000 0.990 72 K CA -0.088 56.206 56.287 0.012 0.000 1.564 72 K CB 0.617 33.118 32.500 0.002 0.000 3.353 72 K HN 0.673 nan 8.250 nan 0.000 1.009 73 R N 0.682 121.214 120.500 0.053 0.000 2.522 73 R HA 0.269 4.609 4.340 0.000 0.000 0.418 73 R C -2.754 173.643 176.300 0.162 0.000 0.973 73 R CA -1.208 54.962 56.100 0.116 0.000 1.096 73 R CB 0.223 30.603 30.300 0.133 0.000 1.449 73 R HN 0.211 nan 8.270 nan 0.000 0.622 74 P HA -0.205 nan 4.420 nan 0.000 0.261 74 P C -0.554 176.832 177.300 0.144 0.000 1.140 74 P CA 0.856 64.013 63.100 0.095 0.000 0.757 74 P CB 0.638 32.329 31.700 -0.014 0.000 0.735 75 D N 3.399 123.808 120.400 0.015 0.000 2.312 75 D HA 0.335 4.975 4.640 0.000 0.000 0.248 75 D C 0.102 176.440 176.300 0.063 0.000 1.086 75 D CA -0.045 53.833 54.000 -0.203 0.000 0.948 75 D CB 0.856 41.487 40.800 -0.282 0.000 1.162 75 D HN 0.374 nan 8.370 nan 0.000 0.446 76 R N 0.403 120.897 120.500 -0.010 0.000 2.728 76 R HA 0.583 4.923 4.340 0.000 0.000 0.259 76 R C -1.597 174.628 176.300 -0.126 0.000 1.057 76 R CA -0.949 55.138 56.100 -0.021 0.000 0.908 76 R CB 0.725 30.964 30.300 -0.102 0.000 1.259 76 R HN 0.351 nan 8.270 nan 0.000 0.472 77 K N 1.348 121.665 120.400 -0.138 0.000 2.931 77 K HA 0.126 4.446 4.320 0.000 0.000 0.321 77 K C -1.457 175.057 176.600 -0.143 0.000 1.191 77 K CA -0.908 55.283 56.287 -0.161 0.000 0.954 77 K CB 0.980 33.407 32.500 -0.121 0.000 1.350 77 K HN 0.842 nan 8.250 nan 0.000 0.396 78 K N 0.991 121.258 120.400 -0.221 0.000 2.511 78 K HA 0.162 4.482 4.320 0.000 0.000 0.277 78 K C -0.265 176.237 176.600 -0.164 0.000 1.025 78 K CA 0.357 56.487 56.287 -0.262 0.000 1.112 78 K CB 0.111 32.468 32.500 -0.239 0.000 0.859 78 K HN 0.525 nan 8.250 nan 0.000 0.485 79 A N 3.925 126.644 122.820 -0.168 0.000 2.301 79 A HA 0.401 4.721 4.320 0.000 0.000 0.312 79 A C 0.774 178.282 177.584 -0.127 0.000 1.182 79 A CA -0.923 51.059 52.037 -0.093 0.000 0.826 79 A CB 0.280 19.262 19.000 -0.029 0.000 1.134 79 A HN 0.990 nan 8.150 nan 0.000 0.501 80 I N 2.588 123.107 120.570 -0.085 0.000 2.353 80 I HA 0.025 4.195 4.170 0.000 0.000 0.248 80 I C 0.362 176.438 176.117 -0.068 0.000 1.119 80 I CA 1.078 62.332 61.300 -0.076 0.000 1.417 80 I CB 0.089 38.060 38.000 -0.049 0.000 1.078 80 I HN 0.577 nan 8.210 nan 0.000 0.421 81 V N 0.648 120.529 119.914 -0.054 0.000 3.570 81 V HA -0.292 3.828 4.120 0.000 0.000 0.510 81 V C 0.009 176.090 176.094 -0.023 0.000 0.682 81 V CA 0.570 62.846 62.300 -0.038 0.000 2.063 81 V CB -0.270 31.522 31.823 -0.052 0.000 2.487 81 V HN 0.734 nan 8.190 nan 0.000 0.510 82 Q N 2.513 122.307 119.800 -0.010 0.000 2.700 82 Q HA 0.357 4.698 4.340 0.000 0.000 0.232 82 Q C 0.261 176.258 176.000 -0.003 0.000 1.110 82 Q CA 0.717 56.518 55.803 -0.004 0.000 1.026 82 Q CB 0.687 29.427 28.738 0.004 0.000 1.311 82 Q HN 1.798 nan 8.270 nan 0.000 0.583 83 V N -0.100 119.814 119.914 -0.000 0.000 2.377 83 V HA 0.522 4.642 4.120 0.000 0.000 0.254 83 V C 0.761 176.858 176.094 0.006 0.000 1.060 83 V CA 0.497 62.798 62.300 0.002 0.000 1.068 83 V CB -0.938 30.887 31.823 0.002 0.000 1.113 83 V HN 1.072 nan 8.190 nan 0.000 0.484 84 A N 4.601 127.425 122.820 0.007 0.000 2.826 84 A HA -0.118 4.202 4.320 0.000 0.000 0.216 84 A C -0.238 177.356 177.584 0.017 0.000 0.684 84 A CA 0.590 52.635 52.037 0.013 0.000 1.579 84 A CB -2.871 16.137 19.000 0.013 0.000 1.169 84 A HN 0.775 nan 8.150 nan 0.000 0.672 85 P HA 0.070 nan 4.420 nan 0.000 0.221 85 P C 1.140 178.457 177.300 0.028 0.000 1.141 85 P CA 1.627 64.740 63.100 0.023 0.000 0.794 85 P CB -0.499 31.214 31.700 0.022 0.000 0.764 86 G N 1.213 110.024 108.800 0.017 0.000 2.578 86 G HA2 -0.018 3.942 3.960 0.000 0.000 0.287 86 G HA3 -0.018 3.942 3.960 0.000 0.000 0.287 86 G C 0.016 174.941 174.900 0.042 0.000 0.568 86 G CA 0.098 45.206 45.100 0.015 0.000 1.150 86 G HN 0.432 nan 8.290 nan 0.000 0.251 87 Q N 0.754 120.589 119.800 0.058 0.000 2.615 87 Q HA 0.748 5.088 4.340 0.000 0.000 0.298 87 Q C -0.655 175.427 176.000 0.136 0.000 1.023 87 Q CA -1.457 54.400 55.803 0.089 0.000 0.768 87 Q CB 1.441 30.228 28.738 0.082 0.000 1.500 87 Q HN 0.161 nan 8.270 nan 0.000 0.441 88 K N -0.105 120.381 120.400 0.144 0.000 7.548 88 K HA -0.208 4.112 4.320 0.000 0.000 0.614 88 K C -0.369 176.367 176.600 0.226 0.000 2.594 88 K CA 1.049 57.446 56.287 0.183 0.000 1.990 88 K CB -0.781 31.858 32.500 0.231 0.000 2.036 88 K HN 0.872 nan 8.250 nan 0.000 0.281 89 I N -0.865 119.830 120.570 0.208 0.000 4.063 89 I HA -0.387 3.783 4.170 0.000 0.000 0.156 89 I C 1.782 178.047 176.117 0.245 0.000 1.137 89 I CA 2.062 63.498 61.300 0.228 0.000 1.255 89 I CB -1.464 36.735 38.000 0.332 0.000 1.568 89 I HN 0.816 nan 8.210 nan 0.000 0.223 90 E N 1.161 121.512 120.200 0.251 0.000 1.992 90 E HA -0.171 4.179 4.350 0.000 0.000 0.202 90 E C 2.073 178.756 176.600 0.138 0.000 1.007 90 E CA 1.645 58.264 56.400 0.365 0.000 0.857 90 E CB -0.198 29.656 29.700 0.256 0.000 0.796 90 E HN 0.543 nan 8.360 nan 0.000 0.486 91 A N 0.833 123.688 122.820 0.058 0.000 2.272 91 A HA -0.043 4.277 4.320 0.000 0.000 0.213 91 A C 0.802 178.345 177.584 -0.068 0.000 1.183 91 A CA 0.492 52.508 52.037 -0.035 0.000 0.719 91 A CB -0.675 18.316 19.000 -0.014 0.000 0.771 91 A HN 0.222 nan 8.150 nan 0.000 0.484 92 L N -0.530 120.680 121.223 -0.023 0.000 2.283 92 L HA 0.324 4.664 4.340 0.000 0.000 0.287 92 L C 0.940 177.751 176.870 -0.097 0.000 1.073 92 L CA 0.148 54.973 54.840 -0.026 0.000 0.822 92 L CB 0.654 42.743 42.059 0.050 0.000 1.186 92 L HN 0.524 nan 8.230 nan 0.000 0.436 93 E N 2.522 122.637 120.200 -0.141 0.000 4.289 93 E HA -0.166 4.184 4.350 0.000 0.000 0.375 93 E C 0.498 176.831 176.600 -0.445 0.000 0.624 93 E CA 1.261 57.530 56.400 -0.217 0.000 1.443 93 E CB -1.241 28.377 29.700 -0.136 0.000 1.807 93 E HN 0.973 nan 8.360 nan 0.000 0.378 94 G N -2.350 106.194 108.800 -0.425 0.000 3.826 94 G HA2 0.457 4.417 3.960 0.000 0.000 0.194 94 G HA3 0.457 4.417 3.960 0.000 0.000 0.194 94 G C 0.493 175.114 174.900 -0.466 0.000 2.087 94 G CA 0.967 45.772 45.100 -0.492 0.000 1.230 94 G HN 1.403 nan 8.290 nan 0.000 0.393 95 L N 0.000 120.815 121.223 -0.679 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