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 2od5_1_A DATA FIRST_RESID 6 DATA SEQUENCE ETESXKTVRI REKIKKFLGD RPRNTAEILE HINSTXRHGT TSQQLGNVLS DATA SEQUENCE KDKDIVKVGY IKRSGILSGG YDICEWATRN WVAEHCPEWT E 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.599 176.600 -0.002 0.000 1.382 6 E CA 0.000 56.401 56.400 0.002 0.000 0.976 6 E CB 0.000 29.701 29.700 0.001 0.000 0.812 7 T N 0.321 114.874 114.554 -0.003 0.000 2.856 7 T HA 0.217 4.506 4.350 -0.101 0.000 0.306 7 T C 1.351 176.047 174.700 -0.006 0.000 1.062 7 T CA 1.159 63.256 62.100 -0.005 0.000 1.083 7 T CB 1.418 70.283 68.868 -0.004 0.000 0.984 7 T HN 0.282 nan 8.240 nan 0.000 0.542 8 E N 2.038 122.233 120.200 -0.009 0.000 2.110 8 E HA 0.004 4.294 4.350 -0.101 0.000 0.193 8 E C 1.501 178.095 176.600 -0.009 0.000 0.988 8 E CA 1.417 57.811 56.400 -0.011 0.000 0.804 8 E CB -0.917 28.775 29.700 -0.013 0.000 0.745 8 E HN 0.900 nan 8.360 nan 0.000 0.458 12 T N 1.463 116.010 114.554 -0.012 0.000 2.720 12 T HA -0.104 4.185 4.350 -0.101 0.000 0.268 12 T C 1.641 176.333 174.700 -0.013 0.000 1.037 12 T CA 1.826 63.916 62.100 -0.017 0.000 1.144 12 T CB -0.129 68.729 68.868 -0.016 0.000 0.864 12 T HN 0.093 nan 8.240 nan 0.000 0.444 13 V N 1.228 121.138 119.914 -0.007 0.000 2.332 13 V HA -0.198 3.862 4.120 -0.101 0.000 0.248 13 V C 2.588 178.682 176.094 -0.001 0.000 1.055 13 V CA 1.836 64.135 62.300 -0.002 0.000 1.038 13 V CB -0.583 31.241 31.823 0.002 0.000 0.651 13 V HN 0.345 nan 8.190 nan 0.000 0.450 14 R N -0.258 120.240 120.500 -0.003 0.000 2.081 14 R HA -0.116 4.164 4.340 -0.101 0.000 0.235 14 R C 2.263 178.559 176.300 -0.007 0.000 1.131 14 R CA 1.722 57.820 56.100 -0.003 0.000 0.960 14 R CB -0.294 30.002 30.300 -0.007 0.000 0.856 14 R HN 0.466 nan 8.270 nan 0.000 0.436 15 I N 0.231 120.791 120.570 -0.015 0.000 2.179 15 I HA -0.298 3.812 4.170 -0.101 0.000 0.242 15 I C 2.446 178.553 176.117 -0.016 0.000 1.088 15 I CA 1.396 62.681 61.300 -0.024 0.000 1.357 15 I CB -0.282 37.696 38.000 -0.037 0.000 1.051 15 I HN 0.222 nan 8.210 nan 0.000 0.409 16 R N 0.268 120.759 120.500 -0.015 0.000 2.091 16 R HA -0.200 4.079 4.340 -0.101 0.000 0.238 16 R C 2.424 178.731 176.300 0.013 0.000 1.136 16 R CA 1.886 57.981 56.100 -0.009 0.000 0.959 16 R CB -0.487 29.809 30.300 -0.006 0.000 0.856 16 R HN 0.283 nan 8.270 nan 0.000 0.437 17 E N 1.122 121.333 120.200 0.019 0.000 2.106 17 E HA -0.165 4.124 4.350 -0.101 0.000 0.192 17 E C 1.718 178.349 176.600 0.052 0.000 0.984 17 E CA 1.361 57.781 56.400 0.033 0.000 0.806 17 E CB -0.003 29.713 29.700 0.028 0.000 0.750 17 E HN 0.399 nan 8.360 nan 0.000 0.458 18 K N -0.341 120.089 120.400 0.051 0.000 2.057 18 K HA -0.026 4.234 4.320 -0.101 0.000 0.207 18 K C 2.353 179.037 176.600 0.140 0.000 1.049 18 K CA 1.687 58.031 56.287 0.095 0.000 0.931 18 K CB -0.390 32.144 32.500 0.056 0.000 0.714 18 K HN 0.338 nan 8.250 nan 0.000 0.440 19 I N 1.173 121.797 120.570 0.090 0.000 2.179 19 I HA -0.335 3.774 4.170 -0.101 0.000 0.242 19 I C 2.425 178.610 176.117 0.113 0.000 1.088 19 I CA 1.304 62.666 61.300 0.104 0.000 1.357 19 I CB -0.235 37.773 38.000 0.013 0.000 1.051 19 I HN -0.025 nan 8.210 nan 0.000 0.409 20 K N 0.277 120.721 120.400 0.073 0.000 2.057 20 K HA -0.125 4.135 4.320 -0.101 0.000 0.207 20 K C 2.072 178.711 176.600 0.065 0.000 1.049 20 K CA 1.008 57.333 56.287 0.062 0.000 0.931 20 K CB -0.456 32.077 32.500 0.055 0.000 0.714 20 K HN 0.305 nan 8.250 nan 0.000 0.440 21 K N -0.306 120.144 120.400 0.084 0.000 2.057 21 K HA -0.011 4.248 4.320 -0.101 0.000 0.207 21 K C 1.988 178.629 176.600 0.067 0.000 1.049 21 K CA 1.336 57.671 56.287 0.080 0.000 0.931 21 K CB -0.566 31.995 32.500 0.101 0.000 0.714 21 K HN 0.312 nan 8.250 nan 0.000 0.440 22 F N 1.767 121.656 119.950 -0.102 0.000 2.134 22 F HA -0.116 4.358 4.527 -0.089 0.000 0.299 22 F C 1.794 177.485 175.800 -0.182 0.000 1.097 22 F CA 1.187 59.038 58.000 -0.248 0.000 1.264 22 F CB -0.175 38.591 39.000 -0.391 0.000 1.001 22 F HN -0.108 nan 8.300 nan 0.000 0.479 23 L N -0.391 120.733 121.223 -0.165 0.000 2.599 23 L HA 0.084 4.363 4.340 -0.101 0.000 0.230 23 L C 2.544 179.276 176.870 -0.230 0.000 1.141 23 L CA 0.498 55.175 54.840 -0.272 0.000 0.877 23 L CB -1.279 40.709 42.059 -0.119 0.000 1.009 23 L HN 0.287 nan 8.230 nan 0.000 0.447 24 G N 0.592 109.317 108.800 -0.124 0.000 2.476 24 G HA2 -0.380 3.520 3.960 -0.101 0.000 0.218 24 G HA3 -0.380 3.520 3.960 -0.101 0.000 0.218 24 G C 1.183 176.082 174.900 -0.003 0.000 1.164 24 G CA 1.310 46.399 45.100 -0.019 0.000 0.768 24 G HN 0.379 nan 8.290 nan 0.000 0.560 25 D N 0.031 120.363 120.400 -0.114 0.000 2.117 25 D HA 0.005 4.584 4.640 -0.101 0.000 0.198 25 D C 1.378 177.598 176.300 -0.133 0.000 0.982 25 D CA 1.047 55.001 54.000 -0.076 0.000 0.828 25 D CB 0.117 40.833 40.800 -0.141 0.000 0.967 25 D HN 0.605 nan 8.370 nan 0.000 0.464 26 R N -2.412 117.817 120.500 -0.450 0.000 2.774 26 R HA 0.405 4.684 4.340 -0.101 0.000 0.279 26 R C -3.060 172.714 176.300 -0.876 0.000 1.022 26 R CA -1.474 54.166 56.100 -0.768 0.000 0.855 26 R CB 0.270 30.332 30.300 -0.395 0.000 1.279 26 R HN -0.273 nan 8.270 nan 0.000 0.485 27 P HA 0.194 nan 4.420 nan 0.000 0.269 27 P C -0.987 176.085 177.300 -0.380 0.000 1.215 27 P CA -0.356 62.351 63.100 -0.655 0.000 0.780 27 P CB 0.539 31.860 31.700 -0.631 0.000 0.898 28 R N 1.395 121.773 120.500 -0.203 0.000 2.808 28 R HA 0.393 4.673 4.340 -0.101 0.000 0.272 28 R C -0.135 176.223 176.300 0.096 0.000 0.995 28 R CA -1.061 54.997 56.100 -0.071 0.000 0.917 28 R CB 0.975 31.242 30.300 -0.055 0.000 1.217 28 R HN 0.522 nan 8.270 nan 0.000 0.471 29 N N -1.534 117.237 118.700 0.119 0.000 2.463 29 N HA 0.146 4.826 4.740 -0.101 0.000 0.270 29 N C 0.416 176.082 175.510 0.261 0.000 1.205 29 N CA -0.348 52.812 53.050 0.183 0.000 0.974 29 N CB 0.389 38.939 38.487 0.104 0.000 1.197 29 N HN 0.354 nan 8.380 nan 0.000 0.504 30 T N -0.272 114.472 114.554 0.315 0.000 2.759 30 T HA -0.147 4.143 4.350 -0.101 0.000 0.269 30 T C 1.727 176.503 174.700 0.127 0.000 1.042 30 T CA 1.778 64.030 62.100 0.252 0.000 1.140 30 T CB -0.635 68.405 68.868 0.287 0.000 0.864 30 T HN 0.703 nan 8.240 nan 0.000 0.455 31 A N 1.724 124.611 122.820 0.112 0.000 1.877 31 A HA -0.141 4.118 4.320 -0.101 0.000 0.216 31 A C 2.219 179.839 177.584 0.060 0.000 1.186 31 A CA 1.606 53.680 52.037 0.062 0.000 0.620 31 A CB -0.543 18.484 19.000 0.045 0.000 0.822 31 A HN 0.573 nan 8.150 nan 0.000 0.443 32 E N -0.284 119.980 120.200 0.106 0.000 2.077 32 E HA -0.168 4.122 4.350 -0.101 0.000 0.193 32 E C 1.893 178.555 176.600 0.103 0.000 0.989 32 E CA 1.308 57.797 56.400 0.148 0.000 0.800 32 E CB -0.335 29.510 29.700 0.242 0.000 0.746 32 E HN 0.717 nan 8.360 nan 0.000 0.452 33 I N 0.663 121.315 120.570 0.136 0.000 2.179 33 I HA -0.252 3.858 4.170 -0.101 0.000 0.242 33 I C 2.469 178.523 176.117 -0.106 0.000 1.088 33 I CA 0.549 61.852 61.300 0.006 0.000 1.357 33 I CB -0.167 37.876 38.000 0.072 0.000 1.051 33 I HN 0.115 nan 8.210 nan 0.000 0.409 34 L N 1.023 122.215 121.223 -0.051 0.000 2.017 34 L HA -0.241 4.038 4.340 -0.101 0.000 0.208 34 L C 2.496 179.311 176.870 -0.091 0.000 1.073 34 L CA 1.953 56.753 54.840 -0.067 0.000 0.745 34 L CB -0.651 41.388 42.059 -0.034 0.000 0.894 34 L HN 0.253 nan 8.230 nan 0.000 0.432 35 E N -1.795 118.361 120.200 -0.074 0.000 2.077 35 E HA -0.331 3.959 4.350 -0.101 0.000 0.193 35 E C 2.196 178.710 176.600 -0.143 0.000 0.989 35 E CA 1.333 57.684 56.400 -0.080 0.000 0.800 35 E CB -0.160 29.519 29.700 -0.036 0.000 0.746 35 E HN 0.722 nan 8.360 nan 0.000 0.452 36 H N 1.201 120.066 119.070 -0.341 0.000 2.293 36 H HA -0.126 4.376 4.556 -0.089 0.000 0.300 36 H C 2.213 177.337 175.328 -0.340 0.000 1.082 36 H CA 2.472 58.228 56.048 -0.486 0.000 1.308 36 H CB -0.385 28.645 29.762 -1.220 0.000 1.375 36 H HN 0.379 nan 8.280 nan 0.000 0.495 37 I N -1.508 118.841 120.570 -0.370 0.000 2.252 37 I HA -0.164 3.945 4.170 -0.101 0.000 0.245 37 I C 1.379 177.349 176.117 -0.244 0.000 1.102 37 I CA 1.728 62.844 61.300 -0.307 0.000 1.385 37 I CB -0.416 37.491 38.000 -0.156 0.000 1.064 37 I HN 0.088 nan 8.210 nan 0.000 0.414 38 N N 1.671 120.260 118.700 -0.185 0.000 2.453 38 N HA -0.116 4.563 4.740 -0.101 0.000 0.183 38 N C 2.033 177.451 175.510 -0.153 0.000 1.041 38 N CA 1.553 54.520 53.050 -0.138 0.000 0.900 38 N CB -0.285 38.145 38.487 -0.095 0.000 0.961 38 N HN 0.655 nan 8.380 nan 0.000 0.443 39 S N -1.253 114.326 115.700 -0.201 0.000 2.522 39 S HA 0.007 4.416 4.470 -0.101 0.000 0.227 39 S C 0.963 175.445 174.600 -0.197 0.000 0.986 39 S CA 0.411 58.502 58.200 -0.183 0.000 0.929 39 S CB -0.258 62.835 63.200 -0.178 0.000 0.769 39 S HN 0.349 nan 8.310 nan 0.000 0.529 43 H N -0.316 118.727 119.070 -0.045 0.000 2.594 43 H HA 0.496 5.032 4.556 -0.033 0.000 0.274 43 H C 1.096 176.395 175.328 -0.048 0.000 0.982 43 H CA 1.128 57.152 56.048 -0.041 0.000 1.228 43 H CB 0.657 30.398 29.762 -0.034 0.000 1.447 43 H HN 0.417 nan 8.280 nan 0.000 0.485 44 G N 0.597 109.424 108.800 0.046 0.000 2.562 44 G HA2 -0.288 3.612 3.960 -0.101 0.000 0.250 44 G HA3 -0.288 3.612 3.960 -0.101 0.000 0.250 44 G C 0.122 175.023 174.900 0.001 0.000 1.269 44 G CA 0.499 45.594 45.100 -0.009 0.000 0.919 44 G HN 0.629 nan 8.290 nan 0.000 0.574 45 T N -1.678 112.863 114.554 -0.022 0.000 2.696 45 T HA 0.798 5.088 4.350 -0.101 0.000 0.291 45 T C 0.276 174.961 174.700 -0.025 0.000 1.095 45 T CA 1.139 63.225 62.100 -0.024 0.000 1.026 45 T CB 1.232 70.078 68.868 -0.037 0.000 1.390 45 T HN 1.995 nan 8.240 nan 0.000 0.513 46 T N -0.886 113.654 114.554 -0.024 0.000 2.950 46 T HA 0.494 4.783 4.350 -0.101 0.000 0.288 46 T C 1.504 176.192 174.700 -0.020 0.000 1.035 46 T CA 0.138 62.227 62.100 -0.019 0.000 1.028 46 T CB 1.264 70.124 68.868 -0.013 0.000 1.109 46 T HN 0.653 nan 8.240 nan 0.000 0.514 47 S N 0.375 116.068 115.700 -0.011 0.000 2.402 47 S HA -0.172 4.238 4.470 -0.101 0.000 0.229 47 S C 1.847 176.449 174.600 0.004 0.000 1.021 47 S CA 0.638 58.838 58.200 -0.001 0.000 0.974 47 S CB -0.714 62.494 63.200 0.013 0.000 0.800 47 S HN 0.738 nan 8.310 nan 0.000 0.484 48 Q N 0.926 120.728 119.800 0.003 0.000 2.046 48 Q HA -0.159 4.120 4.340 -0.101 0.000 0.200 48 Q C 2.492 178.489 176.000 -0.005 0.000 0.975 48 Q CA 1.631 57.438 55.803 0.007 0.000 0.836 48 Q CB -0.276 28.466 28.738 0.006 0.000 0.896 48 Q HN 0.782 nan 8.270 nan 0.000 0.428 49 Q N 0.590 120.380 119.800 -0.015 0.000 2.084 49 Q HA -0.193 4.086 4.340 -0.101 0.000 0.202 49 Q C 2.068 178.041 176.000 -0.045 0.000 0.978 49 Q CA 1.042 56.830 55.803 -0.026 0.000 0.844 49 Q CB -0.073 28.649 28.738 -0.026 0.000 0.898 49 Q HN 0.266 nan 8.270 nan 0.000 0.426 50 L N 0.193 121.383 121.223 -0.055 0.000 2.046 50 L HA 0.003 4.282 4.340 -0.101 0.000 0.208 50 L C 2.101 178.888 176.870 -0.139 0.000 1.077 50 L CA 2.400 57.181 54.840 -0.098 0.000 0.747 50 L CB -1.070 40.933 42.059 -0.093 0.000 0.896 50 L HN 0.295 nan 8.230 nan 0.000 0.432 51 G N -0.599 108.158 108.800 -0.071 0.000 2.440 51 G HA2 -0.324 3.576 3.960 -0.101 0.000 0.218 51 G HA3 -0.324 3.576 3.960 -0.101 0.000 0.218 51 G C 1.437 176.308 174.900 -0.047 0.000 1.154 51 G CA 0.898 45.978 45.100 -0.034 0.000 0.767 51 G HN 0.471 nan 8.290 nan 0.000 0.552 52 N N 0.408 119.088 118.700 -0.033 0.000 2.084 52 N HA -0.099 4.580 4.740 -0.101 0.000 0.190 52 N C 2.363 177.839 175.510 -0.056 0.000 1.030 52 N CA 1.196 54.233 53.050 -0.023 0.000 0.849 52 N CB -0.673 37.806 38.487 -0.013 0.000 1.012 52 N HN 0.198 nan 8.380 nan 0.000 0.423 53 V N 1.795 121.654 119.914 -0.091 0.000 2.295 53 V HA -0.178 3.881 4.120 -0.101 0.000 0.246 53 V C 2.406 178.401 176.094 -0.166 0.000 1.049 53 V CA 1.248 63.485 62.300 -0.106 0.000 1.024 53 V CB -0.551 31.207 31.823 -0.109 0.000 0.648 53 V HN 0.223 nan 8.190 nan 0.000 0.447 54 L N -0.404 120.631 121.223 -0.314 0.000 2.046 54 L HA -0.147 4.133 4.340 -0.101 0.000 0.208 54 L C 2.622 179.300 176.870 -0.319 0.000 1.077 54 L CA 1.651 56.151 54.840 -0.568 0.000 0.747 54 L CB -0.598 40.625 42.059 -1.394 0.000 0.896 54 L HN 0.286 nan 8.230 nan 0.000 0.432 55 S N -0.353 115.274 115.700 -0.122 0.000 2.368 55 S HA -0.154 4.255 4.470 -0.101 0.000 0.224 55 S C 1.930 176.580 174.600 0.083 0.000 1.029 55 S CA 1.208 59.482 58.200 0.123 0.000 0.988 55 S CB -0.072 63.218 63.200 0.149 0.000 0.838 55 S HN 0.347 nan 8.310 nan 0.000 0.462 56 K N 0.781 121.196 120.400 0.024 0.000 2.217 56 K HA 0.012 4.272 4.320 -0.101 0.000 0.202 56 K C 0.380 176.996 176.600 0.028 0.000 1.051 56 K CA 0.498 56.801 56.287 0.027 0.000 0.952 56 K CB -0.002 32.503 32.500 0.008 0.000 0.736 56 K HN 0.168 nan 8.250 nan 0.000 0.453 57 D N 1.318 121.723 120.400 0.009 0.000 2.336 57 D HA 0.000 4.579 4.640 -0.101 0.000 0.249 57 D C 0.465 176.802 176.300 0.061 0.000 1.213 57 D CA 0.108 54.120 54.000 0.019 0.000 0.870 57 D CB 0.910 41.703 40.800 -0.012 0.000 1.076 57 D HN -0.183 nan 8.370 nan 0.000 0.483 58 K N 2.602 123.045 120.400 0.072 0.000 2.439 58 K HA -0.045 4.215 4.320 -0.101 0.000 0.197 58 K C 0.532 177.203 176.600 0.117 0.000 1.041 58 K CA 0.435 56.782 56.287 0.100 0.000 0.970 58 K CB 0.271 32.822 32.500 0.084 0.000 0.773 58 K HN 0.459 nan 8.250 nan 0.000 0.479 59 D N 0.231 120.689 120.400 0.097 0.000 2.355 59 D HA 0.047 4.627 4.640 -0.101 0.000 0.218 59 D C 0.267 176.642 176.300 0.126 0.000 1.004 59 D CA 0.385 54.449 54.000 0.107 0.000 0.880 59 D CB 0.347 41.196 40.800 0.080 0.000 0.911 59 D HN 0.177 nan 8.370 nan 0.000 0.528 60 I N 1.456 122.105 120.570 0.131 0.000 2.411 60 I HA 0.152 4.261 4.170 -0.101 0.000 0.284 60 I C -0.349 175.942 176.117 0.289 0.000 1.012 60 I CA -1.013 60.384 61.300 0.161 0.000 1.119 60 I CB 2.102 40.136 38.000 0.057 0.000 1.261 60 I HN -0.298 nan 8.210 nan 0.000 0.448 61 V N 2.784 122.888 119.914 0.316 0.000 2.547 61 V HA 0.524 4.584 4.120 -0.101 0.000 0.299 61 V C -0.156 176.086 176.094 0.246 0.000 1.040 61 V CA -0.908 61.580 62.300 0.313 0.000 0.913 61 V CB 1.722 33.681 31.823 0.227 0.000 0.992 61 V HN 0.700 nan 8.190 nan 0.000 0.449 62 K N 2.541 122.971 120.400 0.050 0.000 2.312 62 K HA 0.446 4.706 4.320 -0.101 0.000 0.287 62 K C 0.514 176.934 176.600 -0.299 0.000 1.062 62 K CA 0.074 56.075 56.287 -0.477 0.000 0.934 62 K CB 1.539 33.654 32.500 -0.642 0.000 1.027 62 K HN 0.932 nan 8.250 nan 0.000 0.478 63 V N 0.601 120.304 119.914 -0.353 0.000 3.605 63 V HA 0.451 4.511 4.120 -0.101 0.000 0.284 63 V C 0.452 176.385 176.094 -0.268 0.000 1.386 63 V CA 0.348 62.465 62.300 -0.305 0.000 1.053 63 V CB 0.319 31.965 31.823 -0.296 0.000 0.857 63 V HN 0.744 nan 8.190 nan 0.000 0.436 64 G N -0.043 108.585 108.800 -0.286 0.000 2.523 64 G HA2 0.617 4.517 3.960 -0.101 0.000 0.291 64 G HA3 0.617 4.517 3.960 -0.101 0.000 0.291 64 G C -1.758 173.040 174.900 -0.169 0.000 1.450 64 G CA -0.132 44.817 45.100 -0.252 0.000 0.790 64 G HN 1.029 nan 8.290 nan 0.000 0.496 65 Y N -1.645 118.563 120.300 -0.154 0.000 2.641 65 Y HA 0.796 5.285 4.550 -0.101 0.000 0.333 65 Y C -1.657 174.198 175.900 -0.074 0.000 1.174 65 Y CA -1.925 56.102 58.100 -0.122 0.000 1.057 65 Y CB 0.942 39.328 38.460 -0.124 0.000 1.322 65 Y HN 0.606 nan 8.280 nan 0.000 0.457 66 I N 2.942 123.657 120.570 0.243 0.000 2.466 66 I HA 0.447 4.556 4.170 -0.101 0.000 0.289 66 I C -0.908 175.299 176.117 0.150 0.000 1.026 66 I CA -0.914 60.481 61.300 0.159 0.000 1.078 66 I CB 2.247 40.290 38.000 0.073 0.000 1.249 66 I HN 0.653 nan 8.210 nan 0.000 0.429 67 K N 5.643 126.106 120.400 0.104 0.000 2.244 67 K HA 0.637 4.897 4.320 -0.101 0.000 0.260 67 K C -0.902 175.612 176.600 -0.144 0.000 0.951 67 K CA -0.744 55.521 56.287 -0.036 0.000 0.826 67 K CB 1.700 34.188 32.500 -0.020 0.000 1.108 67 K HN 0.469 nan 8.250 nan 0.000 0.433 68 R N 1.680 121.964 120.500 -0.359 0.000 2.562 68 R HA 0.440 4.719 4.340 -0.101 0.000 0.298 68 R C -1.676 174.404 176.300 -0.367 0.000 0.961 68 R CA -0.374 55.464 56.100 -0.437 0.000 0.881 68 R CB 1.968 31.786 30.300 -0.803 0.000 1.159 68 R HN 0.524 nan 8.270 nan 0.000 0.450 69 S N 1.753 117.332 115.700 -0.203 0.000 2.540 69 S HA 0.886 5.296 4.470 -0.101 0.000 0.275 69 S C -1.393 173.165 174.600 -0.071 0.000 1.123 69 S CA -0.058 58.070 58.200 -0.121 0.000 0.907 69 S CB 1.459 64.612 63.200 -0.079 0.000 1.081 69 S HN 0.943 nan 8.310 nan 0.000 0.476 70 G N 1.965 110.743 108.800 -0.036 0.000 2.667 70 G HA2 0.411 4.311 3.960 -0.101 0.000 0.294 70 G HA3 0.411 4.311 3.960 -0.101 0.000 0.294 70 G C 0.495 175.397 174.900 0.003 0.000 1.467 70 G CA -0.367 44.725 45.100 -0.013 0.000 0.852 70 G HN 1.082 nan 8.290 nan 0.000 0.521 71 I N -0.636 119.936 120.570 0.004 0.000 2.567 71 I HA 0.098 4.207 4.170 -0.101 0.000 0.257 71 I C 1.744 177.870 176.117 0.016 0.000 1.184 71 I CA 1.005 62.310 61.300 0.008 0.000 1.451 71 I CB 0.004 38.007 38.000 0.006 0.000 1.089 71 I HN 0.345 nan 8.210 nan 0.000 0.441 72 L N -0.119 121.116 121.223 0.020 0.000 2.349 72 L HA 0.086 4.366 4.340 -0.101 0.000 0.200 72 L C 2.565 179.463 176.870 0.045 0.000 1.064 72 L CA 0.548 55.405 54.840 0.028 0.000 0.821 72 L CB 0.033 42.108 42.059 0.026 0.000 1.027 72 L HN 0.086 nan 8.230 nan 0.000 0.476 73 S N 0.303 116.036 115.700 0.055 0.000 2.402 73 S HA -0.058 4.351 4.470 -0.101 0.000 0.233 73 S C 1.179 175.852 174.600 0.121 0.000 1.030 73 S CA 0.867 59.129 58.200 0.103 0.000 1.003 73 S CB -0.810 62.435 63.200 0.075 0.000 0.813 73 S HN 0.766 nan 8.310 nan 0.000 0.477 74 G N 0.223 109.064 108.800 0.069 0.000 2.598 74 G HA2 -0.033 3.866 3.960 -0.101 0.000 0.269 74 G HA3 -0.033 3.866 3.960 -0.101 0.000 0.269 74 G C -0.025 174.908 174.900 0.055 0.000 1.289 74 G CA -0.438 44.701 45.100 0.065 0.000 0.926 74 G HN 0.976 nan 8.290 nan 0.000 0.567 75 G N -1.292 107.548 108.800 0.066 0.000 2.495 75 G HA2 0.971 4.871 3.960 -0.101 0.000 0.318 75 G HA3 0.971 4.871 3.960 -0.101 0.000 0.318 75 G C -0.881 174.090 174.900 0.119 0.000 1.257 75 G CA 0.305 45.405 45.100 -0.000 0.000 0.962 75 G HN 1.941 nan 8.290 nan 0.000 0.483 76 Y N -1.051 119.253 120.300 0.007 0.000 2.677 76 Y HA 0.700 5.191 4.550 -0.099 0.000 0.334 76 Y C -1.595 174.311 175.900 0.010 0.000 1.196 76 Y CA -1.648 56.458 58.100 0.009 0.000 1.059 76 Y CB 1.230 39.699 38.460 0.014 0.000 1.315 76 Y HN 0.384 nan 8.280 nan 0.000 0.455 77 D N 1.403 121.930 120.400 0.211 0.000 2.433 77 D HA 0.665 5.245 4.640 -0.101 0.000 0.236 77 D C -1.189 175.235 176.300 0.208 0.000 1.026 77 D CA -0.210 53.862 54.000 0.121 0.000 0.884 77 D CB 2.730 43.546 40.800 0.026 0.000 1.384 77 D HN 0.582 nan 8.370 nan 0.000 0.477 78 I N 0.764 121.438 120.570 0.174 0.000 2.499 78 I HA 0.340 4.449 4.170 -0.101 0.000 0.288 78 I C -0.657 175.530 176.117 0.117 0.000 1.048 78 I CA -0.453 60.944 61.300 0.160 0.000 1.062 78 I CB 1.688 39.783 38.000 0.159 0.000 1.238 78 I HN 0.204 nan 8.210 nan 0.000 0.426 79 C N 3.786 123.149 119.300 0.105 0.000 2.493 79 C HA 0.633 5.033 4.460 -0.101 0.000 0.326 79 C C 0.017 174.916 174.990 -0.152 0.000 1.200 79 C CA -0.747 58.237 59.018 -0.057 0.000 1.739 79 C CB 1.361 29.026 27.740 -0.124 0.000 2.300 79 C HN 0.701 nan 8.230 nan 0.000 0.500 80 E N 0.331 120.305 120.200 -0.376 0.000 2.183 80 E HA 0.505 4.795 4.350 -0.101 0.000 0.271 80 E C -1.569 174.715 176.600 -0.528 0.000 0.919 80 E CA -0.173 56.056 56.400 -0.286 0.000 0.781 80 E CB 1.368 30.943 29.700 -0.208 0.000 1.140 80 E HN 0.594 nan 8.360 nan 0.000 0.402 81 W N 1.397 122.643 121.300 -0.090 0.000 2.936 81 W HA 0.728 5.329 4.660 -0.097 0.000 0.338 81 W C -0.498 175.908 176.519 -0.188 0.000 1.121 81 W CA -0.650 56.638 57.345 -0.095 0.000 1.209 81 W CB 1.789 31.227 29.460 -0.037 0.000 1.420 81 W HN 0.542 nan 8.180 nan 0.000 0.516 82 A N 0.629 123.493 122.820 0.073 0.000 2.566 82 A HA 0.798 5.058 4.320 -0.101 0.000 0.292 82 A C -0.250 177.370 177.584 0.060 0.000 1.112 82 A CA -0.732 51.246 52.037 -0.099 0.000 0.707 82 A CB 0.816 19.688 19.000 -0.213 0.000 1.302 82 A HN 0.613 nan 8.150 nan 0.000 0.409 83 T N -1.351 113.245 114.554 0.071 0.000 2.898 83 T HA 0.279 4.568 4.350 -0.101 0.000 0.301 83 T C 1.104 175.933 174.700 0.214 0.000 1.049 83 T CA 0.106 62.296 62.100 0.149 0.000 1.095 83 T CB 0.769 69.727 68.868 0.149 0.000 0.976 83 T HN 0.768 nan 8.240 nan 0.000 0.539 84 R N 1.274 121.894 120.500 0.200 0.000 2.091 84 R HA -0.137 4.142 4.340 -0.101 0.000 0.238 84 R C 1.998 178.435 176.300 0.229 0.000 1.136 84 R CA 1.577 57.815 56.100 0.231 0.000 0.959 84 R CB -0.290 30.139 30.300 0.215 0.000 0.856 84 R HN 0.686 nan 8.270 nan 0.000 0.437 85 N N -0.225 118.594 118.700 0.198 0.000 2.188 85 N HA -0.208 4.472 4.740 -0.101 0.000 0.184 85 N C 1.285 176.917 175.510 0.203 0.000 1.018 85 N CA 1.256 54.408 53.050 0.170 0.000 0.858 85 N CB -0.391 38.177 38.487 0.136 0.000 0.989 85 N HN 0.366 nan 8.380 nan 0.000 0.426 86 W N 1.940 123.292 121.300 0.087 0.000 2.355 86 W HA -0.164 4.437 4.660 -0.098 0.000 0.309 86 W C 2.012 178.624 176.519 0.154 0.000 1.206 86 W CA 1.148 58.562 57.345 0.115 0.000 1.284 86 W CB -0.310 29.143 29.460 -0.012 0.000 1.145 86 W HN -0.235 nan 8.180 nan 0.000 0.502 87 V N 1.240 121.387 119.914 0.387 0.000 2.343 87 V HA -0.310 3.749 4.120 -0.101 0.000 0.247 87 V C 2.474 178.623 176.094 0.091 0.000 1.051 87 V CA 2.090 64.503 62.300 0.188 0.000 1.036 87 V CB -1.839 30.033 31.823 0.081 0.000 0.654 87 V HN 0.350 nan 8.190 nan 0.000 0.451 88 A N -0.087 122.817 122.820 0.140 0.000 1.940 88 A HA -0.205 4.054 4.320 -0.101 0.000 0.219 88 A C 2.301 179.874 177.584 -0.019 0.000 1.176 88 A CA 2.082 54.181 52.037 0.103 0.000 0.631 88 A CB -0.439 18.624 19.000 0.105 0.000 0.814 88 A HN 0.535 nan 8.150 nan 0.000 0.446 89 E N -1.435 118.704 120.200 -0.103 0.000 2.112 89 E HA -0.079 4.210 4.350 -0.101 0.000 0.190 89 E C 1.819 178.133 176.600 -0.477 0.000 0.979 89 E CA 1.406 57.646 56.400 -0.267 0.000 0.814 89 E CB -0.457 29.064 29.700 -0.299 0.000 0.762 89 E HN 0.939 nan 8.360 nan 0.000 0.460 90 H N -1.894 116.863 119.070 -0.522 0.000 2.582 90 H HA 0.317 4.813 4.556 -0.100 0.000 0.269 90 H C 0.321 175.459 175.328 -0.317 0.000 0.962 90 H CA 0.391 56.091 56.048 -0.580 0.000 1.230 90 H CB 0.518 29.530 29.762 -1.249 0.000 1.445 90 H HN 0.205 nan 8.280 nan 0.000 0.528 91 C N 2.802 122.041 119.300 -0.101 0.000 3.335 91 C HA 0.228 4.628 4.460 -0.101 0.000 0.217 91 C C -1.736 173.309 174.990 0.092 0.000 1.330 91 C CA -1.174 57.853 59.018 0.016 0.000 1.470 91 C CB 0.872 28.634 27.740 0.038 0.000 1.806 91 C HN 0.360 nan 8.230 nan 0.000 0.468 92 P HA 0.034 nan 4.420 nan 0.000 0.249 92 P C 0.763 178.100 177.300 0.063 0.000 1.241 92 P CA 1.136 64.260 63.100 0.040 0.000 0.781 92 P CB 0.381 32.071 31.700 -0.018 0.000 1.088 93 E N -1.641 118.616 120.200 0.095 0.000 2.481 93 E HA 0.033 4.323 4.350 -0.101 0.000 0.198 93 E C 0.029 176.711 176.600 0.137 0.000 1.027 93 E CA -0.200 56.252 56.400 0.086 0.000 0.900 93 E CB -0.006 29.736 29.700 0.069 0.000 0.993 93 E HN 0.315 nan 8.360 nan 0.000 0.482 94 W N 2.809 124.111 121.300 0.003 0.000 2.313 94 W HA 0.296 4.896 4.660 -0.100 0.000 0.328 94 W C 0.089 176.619 176.519 0.018 0.000 1.197 94 W CA 0.060 57.414 57.345 0.015 0.000 1.235 94 W CB 0.898 30.376 29.460 0.031 0.000 1.158 94 W HN -0.196 nan 8.180 nan 0.000 0.578 95 T N 2.658 116.589 114.554 -1.038 0.000 2.923 95 T HA 0.575 4.864 4.350 -0.101 0.000 0.311 95 T C -1.024 172.835 174.700 -1.401 0.000 1.183 95 T CA -0.962 60.556 62.100 -0.970 0.000 1.020 95 T CB 2.379 70.986 68.868 -0.435 0.000 1.165 95 T HN 0.475 nan 8.240 nan 0.000 0.482 96 E N 0.000 119.614 120.200 -0.977 0.000 2.725 96 E HA 0.000 4.289 4.350 -0.101 0.000 0.291 96 E CA 0.000 56.087 56.400 -0.522 0.000 0.976 96 E CB 0.000 29.492 29.700 -0.346 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440