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 1k51_1_A DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHAME EVTIKANLIF ANGSTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVA DKAYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 176.326 176.300 0.043 0.000 0.000 -7 M CA 0.000 55.353 55.300 0.089 0.000 0.000 -7 M CB 0.000 32.663 32.600 0.105 0.000 0.000 -6 H N 0.799 119.944 119.070 0.125 0.000 2.597 -6 H HA 0.649 5.205 4.556 -0.001 0.000 0.303 -6 H C -1.456 173.990 175.328 0.197 0.000 1.057 -6 H CA 0.049 56.188 56.048 0.151 0.000 1.261 -6 H CB 0.422 30.276 29.762 0.153 0.000 1.397 -6 H HN 0.650 nan 8.280 nan 0.000 0.461 -5 H N 1.532 120.683 119.070 0.135 0.000 2.689 -5 H HA 0.258 4.816 4.556 0.003 0.000 0.346 -5 H C -1.298 174.051 175.328 0.036 0.000 1.037 -5 H CA -1.032 55.071 56.048 0.091 0.000 1.234 -5 H CB 0.591 30.392 29.762 0.065 0.000 1.572 -5 H HN 0.744 nan 8.280 nan 0.000 0.524 -4 H N 3.316 121.971 119.070 -0.692 0.000 2.552 -4 H HA 0.251 4.808 4.556 0.001 0.000 0.311 -4 H C -1.107 173.725 175.328 -0.826 0.000 1.071 -4 H CA -0.541 55.038 56.048 -0.781 0.000 1.307 -4 H CB 0.268 29.302 29.762 -1.212 0.000 1.416 -4 H HN 0.730 nan 8.280 nan 0.000 0.464 -3 H N 3.952 122.387 119.070 -1.058 0.000 2.690 -3 H HA 0.173 4.729 4.556 0.001 0.000 0.289 -3 H C -0.559 174.245 175.328 -0.873 0.000 1.089 -3 H CA -0.615 54.991 56.048 -0.736 0.000 1.299 -3 H CB -0.225 29.387 29.762 -0.250 0.000 1.405 -3 H HN 0.791 nan 8.280 nan 0.000 0.463 -2 H N 3.405 121.805 119.070 -1.116 0.000 2.897 -2 H HA 0.147 4.704 4.556 0.002 0.000 0.347 -2 H C -0.595 174.394 175.328 -0.564 0.000 1.068 -2 H CA 0.650 56.342 56.048 -0.594 0.000 1.426 -2 H CB 0.195 29.790 29.762 -0.278 0.000 1.410 -2 H HN 0.762 nan 8.280 nan 0.000 0.597 -1 H N 1.449 120.115 119.070 -0.674 0.000 2.768 -1 H HA 0.519 5.076 4.556 0.002 0.000 0.371 -1 H C -0.556 174.438 175.328 -0.556 0.000 1.151 -1 H CA -0.354 55.454 56.048 -0.400 0.000 1.165 -1 H CB 1.705 31.371 29.762 -0.160 0.000 1.722 -1 H HN 0.889 nan 8.280 nan 0.000 0.543 0 A N 1.933 124.673 122.820 -0.134 0.000 2.462 0 A HA 0.439 4.760 4.320 0.002 0.000 0.243 0 A C 1.424 178.997 177.584 -0.019 0.000 1.076 0 A CA 0.522 52.529 52.037 -0.049 0.000 0.773 0 A CB -0.948 18.067 19.000 0.026 0.000 1.010 0 A HN 1.648 nan 8.150 nan 0.000 0.493 1 M N 0.475 120.083 119.600 0.014 0.000 2.751 1 M HA -0.145 4.336 4.480 0.002 0.000 0.199 1 M C 0.328 176.638 176.300 0.017 0.000 0.550 1 M CA 2.123 57.439 55.300 0.026 0.000 0.640 1 M CB -2.844 29.770 32.600 0.023 0.000 2.351 1 M HN 1.535 nan 8.290 nan 0.000 0.613 2 E N 0.089 120.292 120.200 0.005 0.000 2.383 2 E HA 0.654 5.005 4.350 0.002 0.000 0.264 2 E C 0.039 176.667 176.600 0.046 0.000 1.050 2 E CA 0.321 56.736 56.400 0.025 0.000 0.896 2 E CB 0.764 30.491 29.700 0.046 0.000 0.982 2 E HN 1.581 nan 8.360 nan 0.000 0.424 3 E N 2.610 122.830 120.200 0.034 0.000 2.279 3 E HA 0.455 4.807 4.350 0.002 0.000 0.252 3 E C -1.347 175.268 176.600 0.024 0.000 0.894 3 E CA -0.796 55.621 56.400 0.028 0.000 0.785 3 E CB 1.694 31.402 29.700 0.014 0.000 1.237 3 E HN 0.425 nan 8.360 nan 0.000 0.418 4 V N 1.871 121.805 119.914 0.032 0.000 2.628 4 V HA 0.711 4.832 4.120 0.002 0.000 0.306 4 V C 0.311 176.409 176.094 0.007 0.000 1.045 4 V CA -0.717 61.600 62.300 0.028 0.000 0.905 4 V CB 2.216 34.084 31.823 0.074 0.000 0.997 4 V HN 0.783 nan 8.190 nan 0.000 0.436 5 T N 5.812 120.365 114.554 -0.001 0.000 2.771 5 T HA 0.568 4.919 4.350 0.002 0.000 0.281 5 T C -0.453 174.244 174.700 -0.005 0.000 0.982 5 T CA -0.230 61.864 62.100 -0.009 0.000 0.978 5 T CB 0.644 69.501 68.868 -0.018 0.000 0.930 5 T HN 0.269 nan 8.240 nan 0.000 0.447 6 I N 3.619 124.189 120.570 0.000 0.000 2.362 6 I HA 0.406 4.577 4.170 0.002 0.000 0.289 6 I C 0.098 176.234 176.117 0.033 0.000 0.994 6 I CA -1.109 60.196 61.300 0.008 0.000 1.158 6 I CB 1.515 39.501 38.000 -0.025 0.000 1.315 6 I HN 0.442 nan 8.210 nan 0.000 0.451 7 K N 6.018 126.429 120.400 0.018 0.000 2.281 7 K HA 0.675 4.996 4.320 0.002 0.000 0.272 7 K C -0.752 175.867 176.600 0.032 0.000 1.048 7 K CA -0.308 55.982 56.287 0.005 0.000 0.898 7 K CB 1.156 33.652 32.500 -0.006 0.000 1.128 7 K HN 0.684 nan 8.250 nan 0.000 0.460 8 A N 4.894 127.750 122.820 0.059 0.000 2.276 8 A HA 0.487 4.808 4.320 0.002 0.000 0.316 8 A C -0.886 176.714 177.584 0.027 0.000 1.229 8 A CA -0.808 51.273 52.037 0.072 0.000 0.851 8 A CB 0.321 19.436 19.000 0.193 0.000 1.165 8 A HN 0.784 nan 8.150 nan 0.000 0.513 9 N N 2.368 121.065 118.700 -0.005 0.000 2.469 9 N HA 0.423 5.165 4.740 0.002 0.000 0.253 9 N C -1.447 174.002 175.510 -0.100 0.000 0.970 9 N CA -0.224 52.802 53.050 -0.039 0.000 0.940 9 N CB 1.529 39.998 38.487 -0.029 0.000 1.128 9 N HN 0.448 nan 8.380 nan 0.000 0.503 10 L N 3.414 124.536 121.223 -0.168 0.000 2.264 10 L HA 0.513 4.854 4.340 0.002 0.000 0.289 10 L C 0.247 176.776 176.870 -0.568 0.000 1.044 10 L CA -0.147 54.467 54.840 -0.378 0.000 0.807 10 L CB 0.843 42.643 42.059 -0.432 0.000 1.192 10 L HN 0.349 nan 8.230 nan 0.000 0.425 11 I N 3.663 123.932 120.570 -0.502 0.000 2.355 11 I HA 0.363 4.534 4.170 0.002 0.000 0.288 11 I C -0.463 175.399 176.117 -0.424 0.000 0.999 11 I CA -0.413 60.659 61.300 -0.380 0.000 1.163 11 I CB 0.808 38.718 38.000 -0.149 0.000 1.316 11 I HN 0.293 nan 8.210 nan 0.000 0.454 12 F N 3.174 123.134 119.950 0.017 0.000 2.380 12 F HA 0.442 4.971 4.527 0.002 0.000 0.321 12 F C 1.558 177.371 175.800 0.020 0.000 1.103 12 F CA -0.472 57.538 58.000 0.017 0.000 1.067 12 F CB 0.912 39.918 39.000 0.009 0.000 1.265 12 F HN 0.506 nan 8.300 nan 0.000 0.517 13 A N 1.144 124.104 122.820 0.235 0.000 1.948 13 A HA -0.258 4.063 4.320 0.002 0.000 0.220 13 A C 1.632 179.279 177.584 0.104 0.000 1.177 13 A CA 2.034 54.149 52.037 0.129 0.000 0.636 13 A CB -1.402 17.660 19.000 0.103 0.000 0.815 13 A HN 0.900 nan 8.150 nan 0.000 0.449 14 N N -2.087 116.685 118.700 0.120 0.000 2.449 14 N HA 0.295 5.036 4.740 0.002 0.000 0.191 14 N C 1.021 176.582 175.510 0.085 0.000 1.161 14 N CA 0.805 53.904 53.050 0.082 0.000 0.863 14 N CB 0.094 38.616 38.487 0.060 0.000 0.980 14 N HN 0.561 nan 8.380 nan 0.000 0.458 15 G N 0.625 109.486 108.800 0.103 0.000 2.234 15 G HA2 -0.361 3.600 3.960 0.002 0.000 0.235 15 G HA3 -0.361 3.600 3.960 0.002 0.000 0.235 15 G C 0.255 175.214 174.900 0.099 0.000 0.997 15 G CA 0.276 45.424 45.100 0.080 0.000 0.623 15 G HN 0.697 nan 8.290 nan 0.000 0.514 16 S N 0.346 116.139 115.700 0.155 0.000 2.593 16 S HA 0.663 5.134 4.470 0.002 0.000 0.269 16 S C 0.285 175.027 174.600 0.237 0.000 1.334 16 S CA 1.074 59.387 58.200 0.189 0.000 1.015 16 S CB 1.742 65.064 63.200 0.203 0.000 0.912 16 S HN 1.884 nan 8.310 nan 0.000 0.541 17 T N -1.462 113.199 114.554 0.178 0.000 2.865 17 T HA 0.662 5.013 4.350 0.002 0.000 0.294 17 T C -1.185 173.597 174.700 0.136 0.000 1.119 17 T CA -0.860 61.282 62.100 0.070 0.000 1.007 17 T CB 1.759 70.625 68.868 -0.004 0.000 1.225 17 T HN 0.917 nan 8.240 nan 0.000 0.515 18 Q N 0.471 120.303 119.800 0.054 0.000 2.340 18 Q HA 0.589 4.930 4.340 0.002 0.000 0.276 18 Q C -1.491 174.534 176.000 0.042 0.000 1.048 18 Q CA -0.764 55.108 55.803 0.114 0.000 0.832 18 Q CB 2.310 31.209 28.738 0.269 0.000 1.373 18 Q HN 1.065 nan 8.270 nan 0.000 0.409 19 T N -0.223 114.353 114.554 0.037 0.000 2.908 19 T HA 0.980 5.332 4.350 0.002 0.000 0.290 19 T C -0.769 173.915 174.700 -0.028 0.000 1.034 19 T CA -0.355 61.748 62.100 0.004 0.000 1.010 19 T CB 1.850 70.707 68.868 -0.018 0.000 1.068 19 T HN 0.748 nan 8.240 nan 0.000 0.481 20 A N 1.221 123.996 122.820 -0.075 0.000 2.606 20 A HA 0.797 5.118 4.320 0.002 0.000 0.293 20 A C -1.133 176.217 177.584 -0.391 0.000 1.082 20 A CA -0.896 50.980 52.037 -0.270 0.000 0.685 20 A CB 1.747 20.556 19.000 -0.317 0.000 1.284 20 A HN 0.985 nan 8.150 nan 0.000 0.408 21 E N 0.321 120.148 120.200 -0.621 0.000 2.238 21 E HA 0.707 5.058 4.350 0.002 0.000 0.267 21 E C -1.910 174.198 176.600 -0.821 0.000 0.887 21 E CA -0.379 55.721 56.400 -0.500 0.000 0.769 21 E CB 1.211 30.746 29.700 -0.276 0.000 1.187 21 E HN 0.441 nan 8.360 nan 0.000 0.416 22 F N 1.440 121.317 119.950 -0.122 0.000 2.565 22 F HA 0.642 5.171 4.527 0.002 0.000 0.313 22 F C 0.405 176.134 175.800 -0.119 0.000 1.091 22 F CA -0.560 57.359 58.000 -0.135 0.000 0.915 22 F CB 1.903 40.797 39.000 -0.176 0.000 1.208 22 F HN 0.435 nan 8.300 nan 0.000 0.453 23 K N 0.742 121.182 120.400 0.067 0.000 2.477 23 K HA 0.978 5.299 4.320 0.002 0.000 0.255 23 K C -0.215 176.391 176.600 0.010 0.000 0.952 23 K CA -0.493 55.803 56.287 0.015 0.000 0.826 23 K CB 1.624 34.118 32.500 -0.010 0.000 1.331 23 K HN 1.661 nan 8.250 nan 0.000 0.437 24 G N -0.382 108.420 108.800 0.003 0.000 2.291 24 G HA2 0.399 4.361 3.960 0.002 0.000 0.249 24 G HA3 0.399 4.361 3.960 0.002 0.000 0.249 24 G C 0.218 175.132 174.900 0.023 0.000 1.340 24 G CA 0.565 45.671 45.100 0.010 0.000 1.017 24 G HN 1.725 nan 8.290 nan 0.000 0.470 25 T N -1.262 113.317 114.554 0.043 0.000 2.860 25 T HA 0.430 4.781 4.350 0.002 0.000 0.299 25 T C 1.294 176.017 174.700 0.039 0.000 1.045 25 T CA 0.787 62.948 62.100 0.102 0.000 1.071 25 T CB 1.047 70.018 68.868 0.171 0.000 0.985 25 T HN 1.255 nan 8.240 nan 0.000 0.537 26 F N 1.531 121.394 119.950 -0.145 0.000 2.126 26 F HA -0.059 4.469 4.527 0.001 0.000 0.299 26 F C 2.202 177.856 175.800 -0.244 0.000 1.096 26 F CA 1.822 59.623 58.000 -0.331 0.000 1.255 26 F CB -0.392 38.046 39.000 -0.937 0.000 0.997 26 F HN 0.714 nan 8.300 nan 0.000 0.479 27 E N 0.503 120.711 120.200 0.015 0.000 2.038 27 E HA -0.253 4.098 4.350 0.002 0.000 0.195 27 E C 2.182 178.695 176.600 -0.145 0.000 1.000 27 E CA 1.830 58.213 56.400 -0.028 0.000 0.803 27 E CB -0.388 29.340 29.700 0.048 0.000 0.750 27 E HN 0.427 nan 8.360 nan 0.000 0.448 28 K N 0.328 120.664 120.400 -0.106 0.000 2.025 28 K HA -0.057 4.264 4.320 0.002 0.000 0.207 28 K C 2.136 178.610 176.600 -0.209 0.000 1.049 28 K CA 1.201 57.417 56.287 -0.119 0.000 0.933 28 K CB -0.157 32.310 32.500 -0.054 0.000 0.714 28 K HN 0.134 nan 8.250 nan 0.000 0.438 29 A N 1.067 123.748 122.820 -0.232 0.000 1.877 29 A HA -0.178 4.144 4.320 0.002 0.000 0.216 29 A C 2.251 179.514 177.584 -0.534 0.000 1.186 29 A CA 2.502 54.373 52.037 -0.277 0.000 0.620 29 A CB -1.315 17.567 19.000 -0.196 0.000 0.822 29 A HN 0.671 nan 8.150 nan 0.000 0.443 30 T N -2.997 111.134 114.554 -0.705 0.000 2.821 30 T HA -0.087 4.264 4.350 0.002 0.000 0.267 30 T C 1.995 176.067 174.700 -1.046 0.000 1.046 30 T CA 1.686 63.173 62.100 -1.021 0.000 1.139 30 T CB -0.563 67.627 68.868 -1.130 0.000 0.871 30 T HN 0.266 nan 8.240 nan 0.000 0.454 31 S N 1.754 117.112 115.700 -0.571 0.000 2.370 31 S HA -0.109 4.362 4.470 0.002 0.000 0.226 31 S C 2.087 176.485 174.600 -0.337 0.000 1.033 31 S CA 1.412 59.429 58.200 -0.305 0.000 1.011 31 S CB -0.351 62.760 63.200 -0.148 0.000 0.852 31 S HN 0.679 nan 8.310 nan 0.000 0.457 32 E N 1.075 121.002 120.200 -0.455 0.000 2.106 32 E HA -0.040 4.311 4.350 0.002 0.000 0.192 32 E C 2.355 178.465 176.600 -0.817 0.000 0.984 32 E CA 0.864 56.971 56.400 -0.490 0.000 0.806 32 E CB -0.221 29.229 29.700 -0.417 0.000 0.750 32 E HN 0.506 nan 8.360 nan 0.000 0.458 33 A N 0.812 122.882 122.820 -1.251 0.000 1.902 33 A HA -0.184 4.137 4.320 0.002 0.000 0.217 33 A C 1.783 179.067 177.584 -0.499 0.000 1.181 33 A CA 1.224 52.554 52.037 -1.179 0.000 0.623 33 A CB -0.647 17.753 19.000 -1.000 0.000 0.818 33 A HN 0.226 nan 8.150 nan 0.000 0.443 34 Y N -0.191 119.869 120.300 -0.399 0.000 2.242 34 Y HA 0.021 4.573 4.550 0.003 0.000 0.291 34 Y C 2.918 178.738 175.900 -0.132 0.000 1.137 34 Y CA 0.081 58.009 58.100 -0.286 0.000 1.181 34 Y CB -1.245 37.217 38.460 0.003 0.000 0.989 34 Y HN 0.326 nan 8.280 nan 0.000 0.527 35 A N -0.566 122.277 122.820 0.038 0.000 1.902 35 A HA -0.247 4.074 4.320 0.002 0.000 0.217 35 A C 2.129 179.761 177.584 0.079 0.000 1.181 35 A CA 1.610 53.686 52.037 0.065 0.000 0.623 35 A CB -1.308 17.704 19.000 0.021 0.000 0.818 35 A HN 0.477 nan 8.150 nan 0.000 0.443 36 Y N 0.766 121.000 120.300 -0.109 0.000 2.145 36 Y HA -0.074 4.477 4.550 0.002 0.000 0.286 36 Y C 2.662 178.521 175.900 -0.068 0.000 1.145 36 Y CA 0.940 59.010 58.100 -0.049 0.000 1.148 36 Y CB -0.854 37.609 38.460 0.006 0.000 0.981 36 Y HN 0.303 nan 8.280 nan 0.000 0.507 37 A N 0.068 122.688 122.820 -0.333 0.000 1.940 37 A HA -0.209 4.112 4.320 0.002 0.000 0.219 37 A C 1.958 179.393 177.584 -0.247 0.000 1.176 37 A CA 2.038 53.721 52.037 -0.591 0.000 0.631 37 A CB -0.871 17.351 19.000 -1.297 0.000 0.814 37 A HN 0.498 nan 8.150 nan 0.000 0.446 38 D N -0.518 119.904 120.400 0.038 0.000 2.218 38 D HA -0.110 4.532 4.640 0.002 0.000 0.204 38 D C 2.205 178.562 176.300 0.095 0.000 0.976 38 D CA 1.860 55.997 54.000 0.227 0.000 0.853 38 D CB -0.474 40.468 40.800 0.236 0.000 0.939 38 D HN 0.646 nan 8.370 nan 0.000 0.481 39 T N -1.913 112.648 114.554 0.012 0.000 3.072 39 T HA -0.002 4.349 4.350 0.002 0.000 0.266 39 T C 1.821 176.503 174.700 -0.030 0.000 1.127 39 T CA 0.411 62.516 62.100 0.009 0.000 1.107 39 T CB -0.197 68.696 68.868 0.042 0.000 0.910 39 T HN 0.141 nan 8.240 nan 0.000 0.513 40 L N -0.703 120.478 121.223 -0.071 0.000 2.640 40 L HA 0.352 4.693 4.340 0.002 0.000 0.230 40 L C 2.479 179.378 176.870 0.049 0.000 1.123 40 L CA -0.038 54.776 54.840 -0.043 0.000 0.900 40 L CB -0.084 41.929 42.059 -0.076 0.000 1.146 40 L HN 0.148 nan 8.230 nan 0.000 0.484 41 K N 1.184 121.643 120.400 0.099 0.000 2.057 41 K HA -0.176 4.146 4.320 0.002 0.000 0.207 41 K C 2.599 179.240 176.600 0.069 0.000 1.049 41 K CA 1.767 58.133 56.287 0.132 0.000 0.931 41 K CB -0.219 32.375 32.500 0.156 0.000 0.714 41 K HN 0.270 nan 8.250 nan 0.000 0.440 42 K N 1.598 122.023 120.400 0.043 0.000 2.074 42 K HA -0.222 4.099 4.320 0.002 0.000 0.209 42 K C 1.583 178.189 176.600 0.010 0.000 1.048 42 K CA 2.382 58.682 56.287 0.022 0.000 0.926 42 K CB -0.682 31.827 32.500 0.014 0.000 0.713 42 K HN 0.176 nan 8.250 nan 0.000 0.444 43 D N -1.036 119.363 120.400 -0.001 0.000 2.355 43 D HA 0.066 4.707 4.640 0.002 0.000 0.206 43 D C 0.681 176.968 176.300 -0.021 0.000 1.010 43 D CA 0.791 54.776 54.000 -0.025 0.000 0.875 43 D CB 0.287 41.051 40.800 -0.060 0.000 0.966 43 D HN 0.635 nan 8.370 nan 0.000 0.512 44 N N -0.296 118.415 118.700 0.019 0.000 2.171 44 N HA 0.374 5.115 4.740 0.002 0.000 0.212 44 N C 0.633 176.214 175.510 0.119 0.000 1.184 44 N CA 0.360 53.454 53.050 0.073 0.000 0.888 44 N CB 1.917 40.497 38.487 0.155 0.000 1.038 44 N HN 0.099 nan 8.380 nan 0.000 0.517 45 G N 0.551 109.407 108.800 0.093 0.000 2.698 45 G HA2 -0.216 3.745 3.960 0.002 0.000 0.225 45 G HA3 -0.216 3.745 3.960 0.002 0.000 0.225 45 G C -0.961 174.007 174.900 0.112 0.000 1.345 45 G CA -0.818 44.332 45.100 0.083 0.000 0.871 45 G HN 0.022 nan 8.290 nan 0.000 0.540 46 E N 0.473 120.701 120.200 0.048 0.000 2.398 46 E HA 0.310 4.661 4.350 0.002 0.000 0.263 46 E C 0.452 177.087 176.600 0.059 0.000 1.046 46 E CA 0.450 56.834 56.400 -0.026 0.000 0.908 46 E CB 0.567 30.206 29.700 -0.102 0.000 0.963 46 E HN 0.614 nan 8.360 nan 0.000 0.431 47 W N 0.712 121.991 121.300 -0.036 0.000 2.799 47 W HA 0.565 5.227 4.660 0.003 0.000 0.349 47 W C -0.699 175.776 176.519 -0.072 0.000 1.100 47 W CA -0.973 56.344 57.345 -0.047 0.000 1.174 47 W CB 0.498 29.928 29.460 -0.049 0.000 1.427 47 W HN 0.375 nan 8.180 nan 0.000 0.547 48 T N -0.687 114.020 114.554 0.255 0.000 2.916 48 T HA 0.665 5.016 4.350 0.002 0.000 0.292 48 T C -1.224 173.641 174.700 0.276 0.000 1.055 48 T CA -0.764 61.410 62.100 0.123 0.000 1.009 48 T CB 2.114 70.993 68.868 0.018 0.000 1.118 48 T HN 0.679 nan 8.240 nan 0.000 0.497 49 V N 0.464 120.491 119.914 0.188 0.000 2.925 49 V HA 0.729 4.850 4.120 0.002 0.000 0.311 49 V C -1.919 174.216 176.094 0.068 0.000 1.104 49 V CA -0.706 61.696 62.300 0.170 0.000 0.954 49 V CB 2.222 34.201 31.823 0.260 0.000 1.022 49 V HN 1.162 nan 8.190 nan 0.000 0.427 50 D N 3.354 123.795 120.400 0.068 0.000 2.629 50 D HA 0.534 5.175 4.640 0.002 0.000 0.250 50 D C -1.127 175.231 176.300 0.097 0.000 1.126 50 D CA -0.107 53.913 54.000 0.034 0.000 0.852 50 D CB 2.154 42.990 40.800 0.060 0.000 1.335 50 D HN 0.384 nan 8.370 nan 0.000 0.518 51 V N 2.534 122.522 119.914 0.123 0.000 2.394 51 V HA 0.807 4.928 4.120 0.002 0.000 0.282 51 V C 0.197 176.466 176.094 0.292 0.000 1.031 51 V CA -0.647 61.792 62.300 0.231 0.000 0.881 51 V CB 0.970 32.984 31.823 0.319 0.000 0.982 51 V HN 0.748 nan 8.190 nan 0.000 0.451 52 A N 3.790 126.737 122.820 0.212 0.000 2.356 52 A HA 0.755 5.076 4.320 0.002 0.000 0.310 52 A C -0.623 177.048 177.584 0.146 0.000 1.075 52 A CA -0.822 51.324 52.037 0.181 0.000 0.746 52 A CB 1.074 20.157 19.000 0.138 0.000 1.221 52 A HN 0.890 nan 8.150 nan 0.000 0.443 53 D N 1.653 122.139 120.400 0.143 0.000 2.362 53 D HA 0.313 4.954 4.640 0.002 0.000 0.242 53 D C 0.334 176.684 176.300 0.083 0.000 1.132 53 D CA -0.197 53.862 54.000 0.098 0.000 0.907 53 D CB 1.142 42.034 40.800 0.154 0.000 1.195 53 D HN 0.371 nan 8.370 nan 0.000 0.429 54 K N -0.310 120.100 120.400 0.017 0.000 2.550 54 K HA 0.428 4.749 4.320 0.002 0.000 0.205 54 K C -0.244 176.371 176.600 0.026 0.000 1.429 54 K CA -0.003 56.304 56.287 0.032 0.000 0.997 54 K CB 1.324 33.835 32.500 0.018 0.000 1.328 54 K HN 0.583 nan 8.250 nan 0.000 0.546 55 A N 0.599 123.380 122.820 -0.066 0.000 2.574 55 A HA 0.729 5.050 4.320 0.002 0.000 0.297 55 A C -1.882 175.586 177.584 -0.193 0.000 1.062 55 A CA -0.540 51.480 52.037 -0.029 0.000 0.686 55 A CB 1.045 20.032 19.000 -0.021 0.000 1.285 55 A HN 0.082 nan 8.150 nan 0.000 0.403 56 Y N -0.547 119.760 120.300 0.012 0.000 2.615 56 Y HA 0.677 5.228 4.550 0.001 0.000 0.341 56 Y C 0.327 176.218 175.900 -0.015 0.000 1.089 56 Y CA -0.410 57.689 58.100 -0.002 0.000 1.049 56 Y CB 2.766 41.223 38.460 -0.005 0.000 1.296 56 Y HN 0.592 nan 8.280 nan 0.000 0.470 57 T N 3.055 117.699 114.554 0.150 0.000 2.807 57 T HA 0.566 4.917 4.350 0.002 0.000 0.279 57 T C -1.386 173.339 174.700 0.042 0.000 0.993 57 T CA -0.523 61.613 62.100 0.060 0.000 0.970 57 T CB 0.730 69.602 68.868 0.006 0.000 0.950 57 T HN 0.186 nan 8.240 nan 0.000 0.441 58 L N 4.406 125.641 121.223 0.020 0.000 2.305 58 L HA 0.449 4.790 4.340 0.002 0.000 0.284 58 L C -0.100 176.760 176.870 -0.016 0.000 1.013 58 L CA -0.495 54.339 54.840 -0.010 0.000 0.819 58 L CB 1.245 43.294 42.059 -0.017 0.000 1.227 58 L HN 0.511 nan 8.230 nan 0.000 0.417 59 N N 5.504 124.185 118.700 -0.032 0.000 2.485 59 N HA 0.426 5.167 4.740 0.002 0.000 0.243 59 N C -0.742 174.741 175.510 -0.045 0.000 0.987 59 N CA -0.150 52.885 53.050 -0.026 0.000 0.940 59 N CB 1.645 40.115 38.487 -0.028 0.000 1.122 59 N HN 0.446 nan 8.380 nan 0.000 0.509 60 I N 1.593 122.136 120.570 -0.044 0.000 2.328 60 I HA 0.227 4.398 4.170 0.002 0.000 0.287 60 I C 0.407 176.450 176.117 -0.123 0.000 1.012 60 I CA -0.541 60.686 61.300 -0.121 0.000 1.195 60 I CB 1.135 39.060 38.000 -0.126 0.000 1.350 60 I HN 0.094 nan 8.210 nan 0.000 0.464 61 K N 6.534 126.832 120.400 -0.171 0.000 2.235 61 K HA 0.526 4.848 4.320 0.002 0.000 0.266 61 K C -1.238 175.241 176.600 -0.201 0.000 0.980 61 K CA -0.487 55.749 56.287 -0.085 0.000 0.849 61 K CB 1.092 33.574 32.500 -0.030 0.000 1.098 61 K HN 0.238 nan 8.250 nan 0.000 0.445 62 F N 2.137 122.085 119.950 -0.003 0.000 2.394 62 F HA 0.315 4.843 4.527 0.003 0.000 0.340 62 F C 1.130 176.929 175.800 -0.002 0.000 1.105 62 F CA -0.247 57.751 58.000 -0.003 0.000 1.124 62 F CB 1.783 40.782 39.000 -0.003 0.000 1.145 62 F HN 0.724 nan 8.300 nan 0.000 0.505 63 A N 2.563 125.471 122.820 0.147 0.000 2.072 63 A HA 0.479 4.801 4.320 0.002 0.000 0.216 63 A C 1.253 178.890 177.584 0.089 0.000 1.156 63 A CA 0.759 52.848 52.037 0.086 0.000 0.701 63 A CB -1.014 18.013 19.000 0.045 0.000 0.816 63 A HN 1.312 nan 8.150 nan 0.000 0.458 64 G N 0.000 108.869 108.800 0.116 0.000 5.446 64 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 64 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 64 G CA 0.000 45.143 45.100 0.071 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925