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 2qdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE APHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.254 176.300 -0.077 0.000 2.045 1 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 1 D CB 0.000 40.738 40.800 -0.104 0.000 0.688 2 K N -0.384 119.939 120.400 -0.127 0.000 2.358 2 K HA 0.673 4.972 4.320 -0.035 0.000 0.200 2 K C -0.205 176.217 176.600 -0.297 0.000 1.030 2 K CA 0.026 56.230 56.287 -0.137 0.000 1.097 2 K CB 1.293 33.744 32.500 -0.081 0.000 0.862 2 K HN 0.396 nan 8.250 nan 0.000 0.534 3 A N 0.167 122.754 122.820 -0.387 0.000 2.572 3 A HA 0.602 4.902 4.320 -0.035 0.000 0.295 3 A C -0.664 176.703 177.584 -0.362 0.000 1.072 3 A CA -0.767 50.948 52.037 -0.536 0.000 0.691 3 A CB 1.053 19.442 19.000 -1.019 0.000 1.291 3 A HN 0.097 nan 8.150 nan 0.000 0.404 4 T N -1.182 113.182 114.554 -0.317 0.000 2.940 4 T HA 0.765 5.094 4.350 -0.035 0.000 0.288 4 T C -0.468 174.086 174.700 -0.243 0.000 1.033 4 T CA -0.538 61.429 62.100 -0.222 0.000 1.033 4 T CB 0.959 69.735 68.868 -0.153 0.000 1.079 4 T HN 0.506 nan 8.240 nan 0.000 0.496 5 I N 3.012 123.477 120.570 -0.175 0.000 2.405 5 I HA 0.284 4.434 4.170 -0.035 0.000 0.280 5 I C -1.643 174.404 176.117 -0.117 0.000 1.027 5 I CA -2.336 58.866 61.300 -0.165 0.000 1.161 5 I CB 1.787 39.738 38.000 -0.082 0.000 1.300 5 I HN 0.532 nan 8.210 nan 0.000 0.463 6 P HA -0.107 nan 4.420 nan 0.000 0.215 6 P C 0.400 177.665 177.300 -0.058 0.000 1.153 6 P CA 1.029 64.069 63.100 -0.101 0.000 0.853 6 P CB 0.296 31.921 31.700 -0.125 0.000 0.788 7 S N -1.104 114.595 115.700 -0.001 0.000 2.672 7 S HA 0.172 4.621 4.470 -0.035 0.000 0.291 7 S C 0.693 175.416 174.600 0.205 0.000 1.145 7 S CA -0.635 57.624 58.200 0.099 0.000 1.013 7 S CB 0.771 64.081 63.200 0.183 0.000 1.017 7 S HN -0.055 nan 8.310 nan 0.000 0.487 8 E N 2.096 122.392 120.200 0.160 0.000 2.204 8 E HA 0.013 4.342 4.350 -0.035 0.000 0.194 8 E C 0.272 176.991 176.600 0.198 0.000 0.989 8 E CA 0.579 57.090 56.400 0.185 0.000 0.824 8 E CB 0.206 29.956 29.700 0.083 0.000 0.756 8 E HN 0.427 nan 8.360 nan 0.000 0.477 9 S N 0.273 116.086 115.700 0.189 0.000 2.689 9 S HA 0.398 4.847 4.470 -0.035 0.000 0.306 9 S C -2.494 172.251 174.600 0.242 0.000 1.104 9 S CA -1.449 56.839 58.200 0.147 0.000 0.973 9 S CB 1.760 65.009 63.200 0.081 0.000 1.121 9 S HN -0.132 nan 8.310 nan 0.000 0.523 10 P HA 0.389 nan 4.420 nan 0.000 0.272 10 P C -1.018 176.366 177.300 0.140 0.000 1.240 10 P CA -0.231 62.913 63.100 0.074 0.000 0.791 10 P CB 0.267 31.949 31.700 -0.029 0.000 0.978 11 F N -1.767 118.248 119.950 0.107 0.000 2.675 11 F HA 0.841 5.348 4.527 -0.032 0.000 0.324 11 F C -0.595 175.247 175.800 0.071 0.000 1.106 11 F CA -2.024 56.020 58.000 0.073 0.000 0.970 11 F CB 0.356 39.392 39.000 0.060 0.000 1.385 11 F HN 0.272 nan 8.300 nan 0.000 0.489 12 A N 0.653 123.629 122.820 0.260 0.000 2.407 12 A HA 0.562 4.861 4.320 -0.035 0.000 0.248 12 A C 1.303 178.981 177.584 0.157 0.000 1.082 12 A CA -0.004 52.118 52.037 0.142 0.000 0.785 12 A CB 0.054 19.134 19.000 0.134 0.000 1.020 12 A HN 1.515 nan 8.150 nan 0.000 0.489 13 A N 2.196 125.061 122.820 0.075 0.000 1.958 13 A HA 0.014 4.313 4.320 -0.035 0.000 0.221 13 A C 2.261 179.919 177.584 0.122 0.000 1.178 13 A CA 2.505 54.592 52.037 0.083 0.000 0.642 13 A CB -0.974 18.060 19.000 0.057 0.000 0.816 13 A HN 1.816 nan 8.150 nan 0.000 0.453 14 A N -0.575 122.310 122.820 0.109 0.000 2.172 14 A HA -0.076 4.223 4.320 -0.035 0.000 0.216 14 A C 1.613 179.262 177.584 0.109 0.000 1.154 14 A CA 1.341 53.434 52.037 0.093 0.000 0.701 14 A CB -0.386 18.655 19.000 0.069 0.000 0.789 14 A HN 0.675 nan 8.150 nan 0.000 0.465 15 E N -0.451 119.853 120.200 0.173 0.000 2.465 15 E HA 0.156 4.486 4.350 -0.035 0.000 0.191 15 E C 0.078 176.767 176.600 0.148 0.000 1.053 15 E CA -0.410 56.078 56.400 0.148 0.000 0.869 15 E CB 0.266 30.070 29.700 0.173 0.000 0.977 15 E HN 0.302 nan 8.360 nan 0.000 0.483 16 V N 1.768 121.820 119.914 0.229 0.000 2.720 16 V HA 0.022 4.121 4.120 -0.035 0.000 0.307 16 V C 0.183 176.318 176.094 0.069 0.000 1.071 16 V CA 0.048 62.472 62.300 0.207 0.000 1.199 16 V CB 0.389 32.308 31.823 0.160 0.000 0.900 16 V HN 0.238 nan 8.190 nan 0.000 0.494 17 A N 5.538 128.375 122.820 0.028 0.000 2.371 17 A HA 0.380 4.680 4.320 -0.035 0.000 0.257 17 A C 0.096 177.678 177.584 -0.003 0.000 1.089 17 A CA -0.610 51.415 52.037 -0.019 0.000 0.794 17 A CB 0.053 19.024 19.000 -0.049 0.000 1.029 17 A HN 0.938 nan 8.150 nan 0.000 0.488 18 D N 0.706 121.099 120.400 -0.012 0.000 2.533 18 D HA 0.341 4.961 4.640 -0.035 0.000 0.236 18 D C 1.404 177.699 176.300 -0.010 0.000 1.137 18 D CA 2.083 56.078 54.000 -0.008 0.000 0.867 18 D CB 0.471 41.264 40.800 -0.012 0.000 1.170 18 D HN 1.112 nan 8.370 nan 0.000 0.474 19 G N 1.192 109.988 108.800 -0.006 0.000 2.179 19 G HA2 -0.235 3.704 3.960 -0.035 0.000 0.260 19 G HA3 -0.235 3.704 3.960 -0.035 0.000 0.260 19 G C 0.576 175.469 174.900 -0.011 0.000 0.977 19 G CA 0.400 45.495 45.100 -0.008 0.000 0.641 19 G HN 0.890 nan 8.290 nan 0.000 0.533 20 A N 0.609 123.424 122.820 -0.009 0.000 2.445 20 A HA 0.562 4.861 4.320 -0.035 0.000 0.242 20 A C 0.625 178.191 177.584 -0.030 0.000 1.075 20 A CA 0.221 52.250 52.037 -0.014 0.000 0.777 20 A CB 0.202 19.206 19.000 0.006 0.000 1.013 20 A HN 0.669 nan 8.150 nan 0.000 0.493 21 I N 3.243 123.777 120.570 -0.060 0.000 2.291 21 I HA 0.181 4.330 4.170 -0.035 0.000 0.290 21 I C -0.030 176.001 176.117 -0.144 0.000 1.050 21 I CA -0.203 61.045 61.300 -0.087 0.000 1.245 21 I CB 0.238 38.181 38.000 -0.094 0.000 1.405 21 I HN 0.219 nan 8.210 nan 0.000 0.478 22 V N 7.572 127.424 119.914 -0.104 0.000 2.465 22 V HA 0.300 4.399 4.120 -0.035 0.000 0.279 22 V C 0.318 176.330 176.094 -0.138 0.000 1.045 22 V CA -0.550 61.682 62.300 -0.113 0.000 0.938 22 V CB 2.083 33.886 31.823 -0.034 0.000 0.986 22 V HN 0.399 nan 8.190 nan 0.000 0.467 23 V N 4.530 124.312 119.914 -0.220 0.000 2.357 23 V HA 0.360 4.459 4.120 -0.035 0.000 0.284 23 V C -0.190 175.938 176.094 0.057 0.000 1.018 23 V CA -0.810 61.417 62.300 -0.123 0.000 0.841 23 V CB 1.533 33.167 31.823 -0.314 0.000 0.991 23 V HN 0.796 nan 8.190 nan 0.000 0.437 24 D N 4.357 124.817 120.400 0.100 0.000 2.302 24 D HA 0.412 5.032 4.640 -0.035 0.000 0.248 24 D C -0.135 176.278 176.300 0.188 0.000 1.094 24 D CA 0.104 54.182 54.000 0.130 0.000 0.897 24 D CB 2.038 42.888 40.800 0.084 0.000 1.200 24 D HN 0.370 nan 8.370 nan 0.000 0.429 25 I N 1.666 122.339 120.570 0.172 0.000 2.330 25 I HA 0.507 4.656 4.170 -0.035 0.000 0.286 25 I C 0.032 176.161 176.117 0.019 0.000 1.025 25 I CA -0.415 60.928 61.300 0.072 0.000 1.197 25 I CB 1.125 39.150 38.000 0.042 0.000 1.358 25 I HN 0.220 nan 8.210 nan 0.000 0.467 26 A N 4.959 127.772 122.820 -0.011 0.000 2.594 26 A HA 0.630 4.929 4.320 -0.035 0.000 0.295 26 A C -0.117 177.460 177.584 -0.011 0.000 1.071 26 A CA -0.762 51.282 52.037 0.012 0.000 0.685 26 A CB 1.219 20.240 19.000 0.035 0.000 1.285 26 A HN 0.699 nan 8.150 nan 0.000 0.405 27 K N 1.983 122.386 120.400 0.005 0.000 3.077 27 K HA -0.151 4.148 4.320 -0.035 0.000 0.264 27 K C 0.108 176.697 176.600 -0.019 0.000 1.008 27 K CA 0.738 57.025 56.287 0.000 0.000 0.740 27 K CB -1.404 31.099 32.500 0.005 0.000 1.273 27 K HN 0.933 nan 8.250 nan 0.000 0.477 28 M N -1.490 118.087 119.600 -0.040 0.000 2.173 28 M HA -0.251 4.208 4.480 -0.035 0.000 0.197 28 M C -0.399 175.816 176.300 -0.142 0.000 0.296 28 M CA 1.806 57.060 55.300 -0.077 0.000 0.385 28 M CB -1.661 30.967 32.600 0.046 0.000 1.141 28 M HN 0.328 nan 8.290 nan 0.000 0.938 29 K N -0.813 119.463 120.400 -0.207 0.000 2.532 29 K HA 0.509 4.808 4.320 -0.035 0.000 0.265 29 K C -1.017 175.458 176.600 -0.209 0.000 0.948 29 K CA -0.803 55.370 56.287 -0.189 0.000 0.842 29 K CB 1.632 34.112 32.500 -0.033 0.000 1.392 29 K HN -0.101 nan 8.250 nan 0.000 0.436 30 Y N 1.721 122.041 120.300 0.035 0.000 2.531 30 Y HA -0.014 4.519 4.550 -0.028 0.000 0.347 30 Y C 1.571 177.532 175.900 0.103 0.000 1.024 30 Y CA -0.001 58.178 58.100 0.132 0.000 1.306 30 Y CB 0.494 39.093 38.460 0.232 0.000 1.149 30 Y HN 0.747 nan 8.280 nan 0.000 0.527 31 E N 1.425 121.759 120.200 0.224 0.000 2.268 31 E HA -0.077 4.252 4.350 -0.035 0.000 0.195 31 E C -0.167 176.511 176.600 0.129 0.000 0.995 31 E CA 0.740 57.220 56.400 0.133 0.000 0.836 31 E CB 0.305 30.062 29.700 0.094 0.000 0.763 31 E HN 0.578 nan 8.360 nan 0.000 0.491 32 T N 2.563 117.214 114.554 0.162 0.000 3.042 32 T HA 0.173 4.502 4.350 -0.035 0.000 0.356 32 T C -2.071 172.733 174.700 0.172 0.000 1.233 32 T CA -1.322 60.857 62.100 0.130 0.000 1.038 32 T CB 1.539 70.458 68.868 0.086 0.000 1.089 32 T HN 0.125 nan 8.240 nan 0.000 0.531 33 P HA 0.059 nan 4.420 nan 0.000 0.231 33 P C 0.173 177.517 177.300 0.073 0.000 1.168 33 P CA 0.549 63.725 63.100 0.126 0.000 0.779 33 P CB 0.734 32.494 31.700 0.101 0.000 0.844 34 E N 0.235 120.489 120.200 0.089 0.000 2.279 34 E HA 0.409 4.738 4.350 -0.035 0.000 0.252 34 E C -1.701 174.970 176.600 0.118 0.000 0.894 34 E CA -0.883 55.566 56.400 0.081 0.000 0.785 34 E CB 0.981 30.738 29.700 0.096 0.000 1.237 34 E HN -0.132 nan 8.360 nan 0.000 0.418 35 L N 4.866 126.126 121.223 0.062 0.000 2.322 35 L HA 0.427 4.747 4.340 -0.035 0.000 0.281 35 L C -1.298 175.534 176.870 -0.063 0.000 1.014 35 L CA -0.451 54.418 54.840 0.049 0.000 0.815 35 L CB 1.346 43.406 42.059 0.001 0.000 1.247 35 L HN 0.591 nan 8.230 nan 0.000 0.421 36 H N 4.939 123.989 119.070 -0.034 0.000 2.511 36 H HA 0.651 5.185 4.556 -0.036 0.000 0.328 36 H C -0.629 174.666 175.328 -0.056 0.000 1.044 36 H CA -0.508 55.515 56.048 -0.042 0.000 1.212 36 H CB 1.809 31.556 29.762 -0.025 0.000 1.428 36 H HN 0.584 nan 8.280 nan 0.000 0.483 37 V N 0.407 120.309 119.914 -0.021 0.000 3.158 37 V HA 0.571 4.670 4.120 -0.035 0.000 0.311 37 V C -0.514 175.577 176.094 -0.005 0.000 1.181 37 V CA -1.178 61.105 62.300 -0.028 0.000 1.054 37 V CB 2.583 34.353 31.823 -0.088 0.000 1.085 37 V HN 0.558 nan 8.190 nan 0.000 0.446 38 K N 0.616 121.023 120.400 0.012 0.000 2.123 38 K HA 0.697 4.996 4.320 -0.035 0.000 0.248 38 K C -0.837 175.792 176.600 0.049 0.000 0.969 38 K CA -0.870 55.435 56.287 0.029 0.000 0.882 38 K CB 2.057 34.573 32.500 0.026 0.000 1.080 38 K HN 0.568 nan 8.250 nan 0.000 0.441 39 V N 1.736 121.686 119.914 0.060 0.000 2.694 39 V HA 0.032 4.131 4.120 -0.035 0.000 0.306 39 V C 1.379 177.509 176.094 0.059 0.000 1.054 39 V CA 1.937 64.283 62.300 0.077 0.000 1.161 39 V CB 0.248 32.110 31.823 0.066 0.000 0.916 39 V HN 1.150 nan 8.190 nan 0.000 0.490 40 G N 3.682 112.523 108.800 0.068 0.000 2.213 40 G HA2 -0.185 3.754 3.960 -0.035 0.000 0.236 40 G HA3 -0.185 3.754 3.960 -0.035 0.000 0.236 40 G C -0.030 174.895 174.900 0.042 0.000 0.991 40 G CA 0.045 45.170 45.100 0.040 0.000 0.629 40 G HN 0.668 nan 8.290 nan 0.000 0.517 41 D N 1.314 121.755 120.400 0.067 0.000 2.372 41 D HA 0.507 5.126 4.640 -0.035 0.000 0.243 41 D C 0.428 176.782 176.300 0.090 0.000 1.121 41 D CA 0.659 54.694 54.000 0.057 0.000 0.898 41 D CB 1.048 41.873 40.800 0.041 0.000 1.202 41 D HN 0.076 nan 8.370 nan 0.000 0.428 42 T N 1.343 115.921 114.554 0.039 0.000 2.744 42 T HA 0.356 4.685 4.350 -0.035 0.000 0.291 42 T C 0.043 174.745 174.700 0.004 0.000 0.957 42 T CA -0.601 61.514 62.100 0.025 0.000 1.002 42 T CB 0.974 69.832 68.868 -0.016 0.000 0.919 42 T HN -0.038 nan 8.240 nan 0.000 0.468 43 V N 4.193 124.115 119.914 0.012 0.000 2.439 43 V HA 0.480 4.579 4.120 -0.035 0.000 0.282 43 V C 0.353 176.292 176.094 -0.258 0.000 1.039 43 V CA -0.570 61.606 62.300 -0.206 0.000 0.913 43 V CB 1.683 33.307 31.823 -0.330 0.000 0.983 43 V HN 0.944 nan 8.190 nan 0.000 0.460 44 T N 4.592 118.971 114.554 -0.292 0.000 2.815 44 T HA 0.384 4.713 4.350 -0.035 0.000 0.289 44 T C -0.653 173.955 174.700 -0.153 0.000 1.000 44 T CA -0.314 61.739 62.100 -0.079 0.000 0.958 44 T CB 0.655 69.564 68.868 0.068 0.000 0.944 44 T HN 0.566 nan 8.240 nan 0.000 0.442 45 W N 3.530 124.874 121.300 0.074 0.000 2.376 45 W HA 0.574 5.210 4.660 -0.039 0.000 0.322 45 W C -0.281 176.273 176.519 0.060 0.000 1.160 45 W CA -0.911 56.492 57.345 0.096 0.000 1.218 45 W CB 0.763 30.306 29.460 0.139 0.000 1.205 45 W HN 0.417 nan 8.180 nan 0.000 0.559 46 I N 3.258 123.980 120.570 0.253 0.000 2.439 46 I HA 0.060 4.209 4.170 -0.035 0.000 0.285 46 I C -0.024 176.191 176.117 0.164 0.000 1.021 46 I CA -0.830 60.558 61.300 0.147 0.000 1.091 46 I CB 1.546 39.599 38.000 0.088 0.000 1.242 46 I HN 0.236 nan 8.210 nan 0.000 0.439 47 N N 5.814 124.601 118.700 0.145 0.000 2.411 47 N HA 0.172 4.891 4.740 -0.035 0.000 0.259 47 N C 0.564 176.145 175.510 0.119 0.000 1.103 47 N CA -0.096 53.052 53.050 0.163 0.000 0.954 47 N CB 0.873 39.465 38.487 0.174 0.000 1.085 47 N HN 0.373 nan 8.380 nan 0.000 0.485 48 R N 1.891 122.460 120.500 0.115 0.000 2.334 48 R HA 0.230 4.549 4.340 -0.035 0.000 0.216 48 R C -0.247 176.103 176.300 0.083 0.000 0.905 48 R CA 0.155 56.305 56.100 0.084 0.000 1.064 48 R CB 0.100 30.441 30.300 0.069 0.000 1.046 48 R HN 0.652 nan 8.270 nan 0.000 0.508 49 E N -0.630 119.638 120.200 0.115 0.000 2.235 49 E HA 0.467 4.796 4.350 -0.035 0.000 0.265 49 E C 0.211 176.848 176.600 0.062 0.000 0.940 49 E CA -0.367 56.094 56.400 0.102 0.000 0.819 49 E CB 1.687 31.503 29.700 0.192 0.000 1.206 49 E HN -0.095 nan 8.360 nan 0.000 0.409 50 A N 1.515 124.355 122.820 0.034 0.000 1.930 50 A HA 0.016 4.315 4.320 -0.035 0.000 0.217 50 A C 1.196 178.763 177.584 -0.028 0.000 1.175 50 A CA 1.279 53.320 52.037 0.007 0.000 0.627 50 A CB -0.366 18.638 19.000 0.007 0.000 0.815 50 A HN 0.575 nan 8.150 nan 0.000 0.443 51 A N 0.713 123.500 122.820 -0.054 0.000 2.477 51 A HA 0.506 4.805 4.320 -0.035 0.000 0.246 51 A C -2.472 174.925 177.584 -0.312 0.000 1.078 51 A CA -1.129 50.820 52.037 -0.145 0.000 0.770 51 A CB -0.316 18.589 19.000 -0.157 0.000 1.011 51 A HN 0.257 nan 8.150 nan 0.000 0.494 52 P HA 0.325 nan 4.420 nan 0.000 0.275 52 P C -0.546 176.513 177.300 -0.403 0.000 1.228 52 P CA 0.315 63.272 63.100 -0.237 0.000 0.786 52 P CB 0.606 32.224 31.700 -0.138 0.000 0.927 53 H N 1.111 120.191 119.070 0.017 0.000 2.980 53 H HA 0.426 4.960 4.556 -0.037 0.000 0.367 53 H C -0.042 175.256 175.328 -0.051 0.000 1.206 53 H CA -0.401 55.652 56.048 0.008 0.000 1.126 53 H CB 2.295 32.078 29.762 0.035 0.000 1.838 53 H HN 0.501 nan 8.280 nan 0.000 0.552 54 N N -0.237 118.504 118.700 0.069 0.000 3.229 54 N HA 0.405 5.125 4.740 -0.035 0.000 0.315 54 N C -1.053 174.408 175.510 -0.081 0.000 1.520 54 N CA -0.614 52.385 53.050 -0.084 0.000 0.769 54 N CB 1.281 39.648 38.487 -0.200 0.000 1.766 54 N HN 0.332 nan 8.380 nan 0.000 0.618 55 V N -3.219 116.520 119.914 -0.291 0.000 2.656 55 V HA 0.639 4.739 4.120 -0.035 0.000 0.307 55 V C -0.976 174.961 176.094 -0.262 0.000 1.051 55 V CA -0.599 61.450 62.300 -0.419 0.000 0.893 55 V CB 1.222 32.392 31.823 -1.088 0.000 0.999 55 V HN 0.970 nan 8.190 nan 0.000 0.426 56 H N 3.939 122.734 119.070 -0.460 0.000 3.018 56 H HA 0.655 5.190 4.556 -0.035 0.000 0.334 56 H C -2.057 173.060 175.328 -0.352 0.000 0.983 56 H CA -0.829 54.999 56.048 -0.367 0.000 1.363 56 H CB 1.515 30.914 29.762 -0.606 0.000 1.668 56 H HN 0.680 nan 8.280 nan 0.000 0.513 57 F N 5.243 125.306 119.950 0.188 0.000 2.427 57 F HA 0.242 4.751 4.527 -0.030 0.000 0.346 57 F C 0.417 176.336 175.800 0.198 0.000 1.120 57 F CA -0.817 57.287 58.000 0.174 0.000 1.033 57 F CB 1.345 40.432 39.000 0.145 0.000 1.126 57 F HN 0.277 nan 8.300 nan 0.000 0.462 58 V N 0.968 121.046 119.914 0.273 0.000 3.319 58 V HA 0.737 4.837 4.120 -0.035 0.000 0.303 58 V C 0.593 176.808 176.094 0.202 0.000 1.094 58 V CA -1.191 61.229 62.300 0.200 0.000 1.106 58 V CB 0.402 32.288 31.823 0.106 0.000 1.099 58 V HN 0.950 nan 8.190 nan 0.000 0.476 59 A N 1.502 124.414 122.820 0.153 0.000 2.531 59 A HA 0.503 4.802 4.320 -0.035 0.000 0.236 59 A C 1.555 179.207 177.584 0.113 0.000 1.062 59 A CA 0.562 52.670 52.037 0.119 0.000 0.760 59 A CB -0.766 18.287 19.000 0.089 0.000 0.995 59 A HN 2.836 nan 8.150 nan 0.000 0.501 60 G N 0.447 109.309 108.800 0.104 0.000 2.176 60 G HA2 -0.225 3.714 3.960 -0.035 0.000 0.253 60 G HA3 -0.225 3.714 3.960 -0.035 0.000 0.253 60 G C 0.697 175.684 174.900 0.145 0.000 0.979 60 G CA 0.645 45.806 45.100 0.103 0.000 0.641 60 G HN 1.200 nan 8.290 nan 0.000 0.530 61 V N 0.331 120.360 119.914 0.192 0.000 2.484 61 V HA 0.272 4.371 4.120 -0.035 0.000 0.236 61 V C 2.454 178.734 176.094 0.309 0.000 1.062 61 V CA 1.654 64.135 62.300 0.301 0.000 1.081 61 V CB -0.258 31.801 31.823 0.392 0.000 0.751 61 V HN 0.274 nan 8.190 nan 0.000 0.484 62 L N -0.180 121.108 121.223 0.110 0.000 2.592 62 L HA 0.507 4.826 4.340 -0.035 0.000 0.227 62 L C 0.851 177.676 176.870 -0.075 0.000 1.127 62 L CA 0.731 55.490 54.840 -0.135 0.000 0.884 62 L CB -0.059 41.753 42.059 -0.412 0.000 1.065 62 L HN 0.561 nan 8.230 nan 0.000 0.457 63 G N -0.678 108.131 108.800 0.015 0.000 2.345 63 G HA2 -0.031 3.908 3.960 -0.035 0.000 0.285 63 G HA3 -0.031 3.908 3.960 -0.035 0.000 0.285 63 G C -0.213 174.707 174.900 0.034 0.000 1.297 63 G CA -0.547 44.559 45.100 0.009 0.000 0.875 63 G HN -0.021 nan 8.290 nan 0.000 0.506 64 E N -0.179 120.035 120.200 0.023 0.000 2.051 64 E HA 0.158 4.487 4.350 -0.035 0.000 0.192 64 E C 1.705 178.328 176.600 0.038 0.000 0.991 64 E CA 1.166 57.585 56.400 0.031 0.000 0.799 64 E CB -0.035 29.677 29.700 0.020 0.000 0.748 64 E HN 0.744 nan 8.360 nan 0.000 0.449 65 A N 1.098 123.935 122.820 0.028 0.000 2.322 65 A HA 0.542 4.841 4.320 -0.035 0.000 0.269 65 A C 0.049 177.671 177.584 0.063 0.000 1.094 65 A CA -0.072 51.988 52.037 0.037 0.000 0.807 65 A CB 0.494 19.504 19.000 0.017 0.000 1.047 65 A HN 0.222 nan 8.150 nan 0.000 0.487 66 A N 0.527 123.402 122.820 0.092 0.000 2.520 66 A HA 0.427 4.726 4.320 -0.035 0.000 0.235 66 A C -0.009 177.635 177.584 0.100 0.000 1.065 66 A CA 0.037 52.165 52.037 0.150 0.000 0.764 66 A CB -0.114 19.011 19.000 0.208 0.000 1.002 66 A HN 1.200 nan 8.150 nan 0.000 0.502 67 L N 2.425 123.738 121.223 0.150 0.000 2.301 67 L HA 0.385 4.704 4.340 -0.035 0.000 0.278 67 L C 0.177 177.093 176.870 0.077 0.000 1.022 67 L CA -0.294 54.592 54.840 0.077 0.000 0.854 67 L CB 0.515 42.573 42.059 -0.002 0.000 1.226 67 L HN 0.759 nan 8.230 nan 0.000 0.429 68 K N 4.588 124.909 120.400 -0.131 0.000 2.347 68 K HA 0.416 4.715 4.320 -0.035 0.000 0.262 68 K C 0.172 176.595 176.600 -0.294 0.000 1.052 68 K CA -0.479 55.569 56.287 -0.398 0.000 0.946 68 K CB 0.986 33.129 32.500 -0.595 0.000 1.220 68 K HN 0.703 nan 8.250 nan 0.000 0.450 69 G N 4.217 112.833 108.800 -0.307 0.000 2.636 69 G HA2 0.171 4.110 3.960 -0.035 0.000 0.246 69 G HA3 0.171 4.110 3.960 -0.035 0.000 0.246 69 G C -2.329 172.268 174.900 -0.506 0.000 1.216 69 G CA -0.990 43.797 45.100 -0.521 0.000 0.854 69 G HN 0.485 nan 8.290 nan 0.000 0.572 70 P HA 0.119 nan 4.420 nan 0.000 0.274 70 P C -0.211 176.901 177.300 -0.313 0.000 1.231 70 P CA -0.391 62.492 63.100 -0.363 0.000 0.790 70 P CB 0.773 32.296 31.700 -0.295 0.000 0.951 71 M N 2.403 121.885 119.600 -0.197 0.000 2.227 71 M HA 0.201 4.660 4.480 -0.035 0.000 0.349 71 M C 0.538 176.771 176.300 -0.111 0.000 1.443 71 M CA 0.495 55.708 55.300 -0.145 0.000 1.110 71 M CB -0.800 31.727 32.600 -0.121 0.000 1.773 71 M HN 0.351 nan 8.290 nan 0.000 0.463 72 M N 3.529 123.083 119.600 -0.077 0.000 2.120 72 M HA 0.231 4.690 4.480 -0.035 0.000 0.354 72 M C 0.495 176.784 176.300 -0.018 0.000 1.287 72 M CA -0.014 55.264 55.300 -0.036 0.000 1.103 72 M CB 0.913 33.520 32.600 0.013 0.000 1.623 72 M HN 0.483 nan 8.290 nan 0.000 0.471 73 K N 1.747 122.135 120.400 -0.020 0.000 2.117 73 K HA 0.262 4.561 4.320 -0.035 0.000 0.240 73 K C -0.051 176.555 176.600 0.010 0.000 1.031 73 K CA -0.716 55.563 56.287 -0.013 0.000 0.909 73 K CB 0.585 33.077 32.500 -0.013 0.000 1.097 73 K HN 0.469 nan 8.250 nan 0.000 0.492 74 K N 1.747 122.156 120.400 0.014 0.000 2.489 74 K HA -0.145 4.155 4.320 -0.035 0.000 0.278 74 K C -0.463 176.155 176.600 0.030 0.000 1.000 74 K CA 0.627 56.933 56.287 0.032 0.000 1.012 74 K CB 0.261 32.777 32.500 0.026 0.000 0.903 74 K HN 0.485 nan 8.250 nan 0.000 0.485 75 E N 1.010 121.234 120.200 0.040 0.000 2.791 75 E HA -0.244 4.085 4.350 -0.035 0.000 0.271 75 E C -0.883 175.729 176.600 0.020 0.000 1.044 75 E CA 1.066 57.488 56.400 0.036 0.000 0.814 75 E CB -1.260 28.461 29.700 0.036 0.000 1.400 75 E HN 0.713 nan 8.360 nan 0.000 0.423 76 Q N -0.769 119.034 119.800 0.004 0.000 2.204 76 Q HA 0.776 5.095 4.340 -0.035 0.000 0.254 76 Q C -0.125 175.819 176.000 -0.094 0.000 0.981 76 Q CA -0.172 55.601 55.803 -0.049 0.000 0.897 76 Q CB 2.160 30.872 28.738 -0.044 0.000 1.273 76 Q HN 0.195 nan 8.270 nan 0.000 0.464 77 A N 1.037 123.675 122.820 -0.304 0.000 2.527 77 A HA 0.742 5.042 4.320 -0.035 0.000 0.293 77 A C -2.118 175.111 177.584 -0.592 0.000 1.117 77 A CA -0.445 51.347 52.037 -0.409 0.000 0.723 77 A CB 1.586 20.261 19.000 -0.542 0.000 1.313 77 A HN 0.659 nan 8.150 nan 0.000 0.411 78 Y N 0.216 120.317 120.300 -0.332 0.000 2.482 78 Y HA 0.612 5.141 4.550 -0.035 0.000 0.334 78 Y C -0.707 175.354 175.900 0.268 0.000 1.091 78 Y CA -0.436 57.631 58.100 -0.056 0.000 1.027 78 Y CB 2.047 40.512 38.460 0.008 0.000 1.306 78 Y HN 0.683 nan 8.280 nan 0.000 0.446 79 S N 5.445 120.993 115.700 -0.255 0.000 2.532 79 S HA 0.806 5.255 4.470 -0.035 0.000 0.301 79 S C -1.417 172.953 174.600 -0.384 0.000 1.083 79 S CA -0.772 57.359 58.200 -0.115 0.000 1.025 79 S CB 1.459 64.688 63.200 0.050 0.000 1.056 79 S HN 0.581 nan 8.310 nan 0.000 0.494 80 L N 1.712 122.862 121.223 -0.122 0.000 2.408 80 L HA 0.512 4.831 4.340 -0.035 0.000 0.268 80 L C -0.609 176.091 176.870 -0.283 0.000 0.986 80 L CA -0.590 54.068 54.840 -0.302 0.000 0.820 80 L CB 2.421 44.238 42.059 -0.403 0.000 1.303 80 L HN 0.527 nan 8.230 nan 0.000 0.411 81 T N 2.466 116.817 114.554 -0.338 0.000 2.743 81 T HA 0.477 4.807 4.350 -0.035 0.000 0.292 81 T C -0.439 174.076 174.700 -0.309 0.000 0.972 81 T CA -0.209 61.771 62.100 -0.200 0.000 0.967 81 T CB 0.123 68.910 68.868 -0.134 0.000 0.926 81 T HN 0.077 nan 8.240 nan 0.000 0.459 82 F N 2.631 122.518 119.950 -0.106 0.000 2.410 82 F HA 0.311 4.817 4.527 -0.035 0.000 0.348 82 F C 1.891 177.647 175.800 -0.074 0.000 1.106 82 F CA -0.499 57.426 58.000 -0.125 0.000 1.163 82 F CB 1.277 40.223 39.000 -0.089 0.000 1.129 82 F HN 0.595 nan 8.300 nan 0.000 0.516 83 T N -1.619 112.957 114.554 0.036 0.000 3.040 83 T HA 0.225 4.555 4.350 -0.035 0.000 0.266 83 T C 0.037 174.777 174.700 0.067 0.000 1.005 83 T CA -0.241 61.876 62.100 0.028 0.000 0.906 83 T CB -0.032 68.816 68.868 -0.033 0.000 1.082 83 T HN 0.605 nan 8.240 nan 0.000 0.531 84 E N 0.507 120.784 120.200 0.129 0.000 2.343 84 E HA 0.627 4.956 4.350 -0.035 0.000 0.278 84 E C -1.011 175.738 176.600 0.249 0.000 0.910 84 E CA -1.008 55.486 56.400 0.155 0.000 0.757 84 E CB 2.070 31.855 29.700 0.143 0.000 1.218 84 E HN 0.307 nan 8.360 nan 0.000 0.435 85 A N 2.230 125.153 122.820 0.171 0.000 2.498 85 A HA 0.615 4.914 4.320 -0.035 0.000 0.239 85 A C 0.555 178.213 177.584 0.123 0.000 1.068 85 A CA 1.033 53.154 52.037 0.139 0.000 0.766 85 A CB 0.191 19.232 19.000 0.068 0.000 1.003 85 A HN 0.811 nan 8.150 nan 0.000 0.497 86 G N -0.309 108.476 108.800 -0.026 0.000 2.317 86 G HA2 0.499 4.438 3.960 -0.035 0.000 0.293 86 G HA3 0.499 4.438 3.960 -0.035 0.000 0.293 86 G C -0.969 173.541 174.900 -0.651 0.000 1.287 86 G CA -0.024 44.852 45.100 -0.373 0.000 0.850 86 G HN 0.978 nan 8.290 nan 0.000 0.515 87 T N 0.618 114.669 114.554 -0.839 0.000 2.881 87 T HA 0.605 4.935 4.350 -0.035 0.000 0.291 87 T C -1.758 172.628 174.700 -0.523 0.000 0.990 87 T CA -0.102 61.673 62.100 -0.541 0.000 0.976 87 T CB 1.005 69.724 68.868 -0.249 0.000 0.970 87 T HN 0.419 nan 8.240 nan 0.000 0.438 88 Y N 1.619 122.016 120.300 0.161 0.000 2.426 88 Y HA 0.394 4.922 4.550 -0.036 0.000 0.325 88 Y C 0.017 176.168 175.900 0.419 0.000 0.989 88 Y CA -1.399 56.915 58.100 0.356 0.000 1.284 88 Y CB 0.727 39.479 38.460 0.487 0.000 1.104 88 Y HN 0.491 nan 8.280 nan 0.000 0.481 89 D N 2.622 123.246 120.400 0.374 0.000 2.304 89 D HA 0.315 4.934 4.640 -0.035 0.000 0.247 89 D C -0.549 175.778 176.300 0.045 0.000 1.089 89 D CA 0.303 54.391 54.000 0.146 0.000 0.910 89 D CB 0.890 41.721 40.800 0.052 0.000 1.199 89 D HN 0.504 nan 8.370 nan 0.000 0.426 90 Y N -1.434 118.663 120.300 -0.338 0.000 2.655 90 Y HA 0.606 5.136 4.550 -0.033 0.000 0.336 90 Y C -0.649 175.084 175.900 -0.279 0.000 1.154 90 Y CA -1.102 56.595 58.100 -0.672 0.000 1.055 90 Y CB 1.351 38.833 38.460 -1.630 0.000 1.295 90 Y HN 0.478 nan 8.280 nan 0.000 0.465 91 H N -0.410 118.564 119.070 -0.160 0.000 2.960 91 H HA 0.566 5.100 4.556 -0.037 0.000 0.338 91 H C -1.449 173.955 175.328 0.127 0.000 1.261 91 H CA -1.313 54.720 56.048 -0.026 0.000 1.136 91 H CB 1.572 31.271 29.762 -0.106 0.000 1.875 91 H HN 1.061 nan 8.280 nan 0.000 0.550 92 C N 2.349 121.735 119.300 0.143 0.000 2.285 92 C HA 0.259 4.698 4.460 -0.035 0.000 0.335 92 C C 1.817 176.830 174.990 0.038 0.000 1.267 92 C CA 0.348 59.400 59.018 0.057 0.000 1.762 92 C CB -0.510 27.259 27.740 0.049 0.000 2.365 92 C HN 0.878 nan 8.230 nan 0.000 0.527 93 T N 6.197 120.739 114.554 -0.020 0.000 2.607 93 T HA -0.102 4.227 4.350 -0.035 0.000 0.267 93 T C -0.645 174.041 174.700 -0.023 0.000 1.049 93 T CA 2.367 64.519 62.100 0.086 0.000 1.162 93 T CB -0.918 67.972 68.868 0.036 0.000 0.863 93 T HN 0.786 nan 8.240 nan 0.000 0.424 94 P HA -0.013 nan 4.420 nan 0.000 0.225 94 P C -0.262 176.800 177.300 -0.397 0.000 1.156 94 P CA 1.137 64.022 63.100 -0.358 0.000 0.787 94 P CB -0.118 31.227 31.700 -0.592 0.000 0.802 95 H N 0.328 119.300 119.070 -0.162 0.000 2.348 95 H HA 0.233 4.774 4.556 -0.025 0.000 0.232 95 H C -1.783 173.106 175.328 -0.732 0.000 1.419 95 H CA -1.897 53.804 56.048 -0.578 0.000 1.416 95 H CB 0.831 30.171 29.762 -0.703 0.000 1.510 95 H HN 0.086 nan 8.280 nan 0.000 0.507 96 P HA -0.175 nan 4.420 nan 0.000 0.230 96 P C 1.088 178.317 177.300 -0.119 0.000 1.158 96 P CA 0.677 63.715 63.100 -0.103 0.000 0.769 96 P CB -0.178 31.470 31.700 -0.087 0.000 0.807 97 F N -1.596 118.392 119.950 0.063 0.000 2.408 97 F HA 0.086 4.606 4.527 -0.012 0.000 0.300 97 F C 1.189 177.005 175.800 0.027 0.000 1.090 97 F CA -0.100 57.916 58.000 0.027 0.000 1.427 97 F CB -1.653 37.356 39.000 0.015 0.000 1.070 97 F HN -0.256 nan 8.300 nan 0.000 0.549 98 M N 2.691 122.139 119.600 -0.254 0.000 2.108 98 M HA 0.329 4.789 4.480 -0.035 0.000 0.347 98 M C -0.362 175.990 176.300 0.086 0.000 1.326 98 M CA 0.231 55.447 55.300 -0.139 0.000 1.126 98 M CB 0.682 33.031 32.600 -0.418 0.000 1.606 98 M HN -0.038 nan 8.290 nan 0.000 0.462 99 R N 1.935 122.512 120.500 0.129 0.000 2.686 99 R HA 0.854 5.174 4.340 -0.035 0.000 0.286 99 R C -0.354 175.892 176.300 -0.088 0.000 0.969 99 R CA -0.678 55.433 56.100 0.019 0.000 0.898 99 R CB 2.255 32.539 30.300 -0.027 0.000 1.183 99 R HN 0.881 nan 8.270 nan 0.000 0.456 100 G N 0.669 109.067 108.800 -0.670 0.000 2.708 100 G HA2 0.625 4.564 3.960 -0.035 0.000 0.289 100 G HA3 0.625 4.564 3.960 -0.035 0.000 0.289 100 G C -1.533 172.860 174.900 -0.846 0.000 1.416 100 G CA -0.745 43.828 45.100 -0.879 0.000 0.829 100 G HN 0.477 nan 8.290 nan 0.000 0.480 101 K N -1.349 118.882 120.400 -0.281 0.000 2.527 101 K HA 0.715 5.014 4.320 -0.035 0.000 0.260 101 K C -1.794 174.956 176.600 0.250 0.000 0.937 101 K CA -0.874 55.446 56.287 0.054 0.000 0.826 101 K CB 2.429 34.926 32.500 -0.006 0.000 1.359 101 K HN 0.380 nan 8.250 nan 0.000 0.434 102 V N 2.282 122.394 119.914 0.329 0.000 2.417 102 V HA 0.364 4.463 4.120 -0.035 0.000 0.291 102 V C -0.672 175.390 176.094 -0.053 0.000 1.024 102 V CA -0.871 61.473 62.300 0.074 0.000 0.861 102 V CB 1.588 33.361 31.823 -0.083 0.000 0.985 102 V HN 0.607 nan 8.190 nan 0.000 0.436 103 V N 5.758 125.514 119.914 -0.262 0.000 2.370 103 V HA 0.436 4.536 4.120 -0.035 0.000 0.283 103 V C -0.127 175.833 176.094 -0.223 0.000 1.023 103 V CA -0.510 61.599 62.300 -0.318 0.000 0.857 103 V CB 1.780 33.229 31.823 -0.623 0.000 0.985 103 V HN 0.624 nan 8.190 nan 0.000 0.443 104 V N 6.229 126.084 119.914 -0.097 0.000 2.384 104 V HA 0.670 4.770 4.120 -0.035 0.000 0.287 104 V C -0.003 176.102 176.094 0.018 0.000 1.020 104 V CA -0.278 62.015 62.300 -0.012 0.000 0.850 104 V CB 1.168 33.071 31.823 0.134 0.000 0.987 104 V HN 1.098 nan 8.190 nan 0.000 0.436 105 E N 0.000 120.217 120.200 0.028 0.000 2.725 105 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 105 E CA 0.000 56.422 56.400 0.037 0.000 0.976 105 E CB 0.000 29.729 29.700 0.048 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440