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 1bwu_1_D DATA FIRST_RESID 1 DATA SEQUENCE RNILTNDEGL YGGQSLDVNP YHLIMQEDcN LVLYDHSTAV WSSNTDIPGK DATA SEQUENCE KGcKAVLQSD GNFVVYDAEG ASLWASHSVR GNGNYVLVLQ EDGNVVIYRS DATA SEQUENCE DIWSTNTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.309 176.300 0.015 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.316 30.300 0.026 0.000 0.687 2 N N 2.846 121.549 118.700 0.005 0.000 2.261 2 N HA 0.192 4.932 4.740 -0.000 0.000 0.241 2 N C -0.635 174.865 175.510 -0.017 0.000 1.374 2 N CA -0.116 52.930 53.050 -0.007 0.000 0.802 2 N CB 0.515 38.998 38.487 -0.007 0.000 1.339 2 N HN 0.495 nan 8.380 nan 0.000 0.498 3 I N -0.146 120.413 120.570 -0.017 0.000 2.947 3 I HA 0.454 4.624 4.170 -0.000 0.000 0.301 3 I C -1.936 174.163 176.117 -0.030 0.000 1.453 3 I CA -0.885 60.400 61.300 -0.025 0.000 0.984 3 I CB 2.225 40.221 38.000 -0.007 0.000 1.333 3 I HN -0.071 nan 8.210 nan 0.000 0.475 4 L N 4.964 126.161 121.223 -0.044 0.000 2.471 4 L HA 0.355 4.695 4.340 -0.000 0.000 0.263 4 L C -0.672 176.187 176.870 -0.018 0.000 0.985 4 L CA -0.498 54.319 54.840 -0.040 0.000 0.868 4 L CB 1.849 43.861 42.059 -0.078 0.000 1.203 4 L HN 0.511 nan 8.230 nan 0.000 0.429 5 T N 2.337 116.890 114.554 -0.002 0.000 2.750 5 T HA 0.070 4.420 4.350 -0.000 0.000 0.286 5 T C 0.850 175.562 174.700 0.020 0.000 0.911 5 T CA 0.369 62.474 62.100 0.008 0.000 1.130 5 T CB 0.321 69.189 68.868 0.000 0.000 0.873 5 T HN 0.765 nan 8.240 nan 0.000 0.536 6 N N 3.875 122.603 118.700 0.046 0.000 2.468 6 N HA -0.267 4.473 4.740 -0.000 0.000 0.161 6 N C -0.114 175.442 175.510 0.077 0.000 0.341 6 N CA 2.369 55.469 53.050 0.084 0.000 1.610 6 N CB -0.955 37.568 38.487 0.060 0.000 1.308 6 N HN 0.721 nan 8.380 nan 0.000 0.404 7 D N 1.578 122.014 120.400 0.060 0.000 2.943 7 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 7 D C -0.411 175.918 176.300 0.048 0.000 1.231 7 D CA -0.005 54.033 54.000 0.064 0.000 0.979 7 D CB 0.132 40.969 40.800 0.062 0.000 1.053 7 D HN 0.221 nan 8.370 nan 0.000 0.504 8 E N -0.226 119.994 120.200 0.034 0.000 2.405 8 E HA 0.762 5.112 4.350 -0.000 0.000 0.249 8 E C 0.177 176.758 176.600 -0.031 0.000 1.028 8 E CA -1.132 55.270 56.400 0.004 0.000 0.897 8 E CB 1.669 31.364 29.700 -0.008 0.000 1.262 8 E HN 0.239 nan 8.360 nan 0.000 0.442 9 G N 0.409 109.128 108.800 -0.135 0.000 2.768 9 G HA2 0.433 4.393 3.960 -0.000 0.000 0.297 9 G HA3 0.433 4.393 3.960 -0.000 0.000 0.297 9 G C -1.419 173.219 174.900 -0.438 0.000 1.430 9 G CA -0.679 44.236 45.100 -0.308 0.000 1.030 9 G HN 0.214 nan 8.290 nan 0.000 0.553 10 L N 2.489 123.565 121.223 -0.245 0.000 2.268 10 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 10 L C -0.466 176.322 176.870 -0.137 0.000 1.064 10 L CA -0.781 53.987 54.840 -0.120 0.000 0.824 10 L CB 0.356 42.442 42.059 0.045 0.000 1.202 10 L HN 0.471 nan 8.230 nan 0.000 0.433 11 Y N 1.285 121.637 120.300 0.086 0.000 2.392 11 Y HA 0.386 4.936 4.550 -0.000 0.000 0.323 11 Y C 1.202 177.139 175.900 0.061 0.000 1.291 11 Y CA -0.884 57.259 58.100 0.072 0.000 1.345 11 Y CB 0.745 39.241 38.460 0.061 0.000 1.320 11 Y HN 0.552 nan 8.280 nan 0.000 0.518 12 G N 0.194 109.146 108.800 0.253 0.000 2.109 12 G HA2 0.311 4.271 3.960 -0.000 0.000 0.249 12 G HA3 0.311 4.271 3.960 -0.000 0.000 0.249 12 G C 0.962 175.933 174.900 0.119 0.000 1.126 12 G CA 0.443 45.628 45.100 0.142 0.000 0.923 12 G HN 1.409 nan 8.290 nan 0.000 0.439 13 G N 1.506 110.363 108.800 0.095 0.000 2.143 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 13 G C 0.310 175.262 174.900 0.086 0.000 0.981 13 G CA 0.671 45.817 45.100 0.078 0.000 0.665 13 G HN 0.901 nan 8.290 nan 0.000 0.528 14 Q N -0.028 119.835 119.800 0.106 0.000 2.257 14 Q HA 0.732 5.072 4.340 -0.000 0.000 0.262 14 Q C 0.174 176.233 176.000 0.099 0.000 0.997 14 Q CA -0.048 55.816 55.803 0.102 0.000 0.873 14 Q CB 2.027 30.834 28.738 0.115 0.000 1.312 14 Q HN 0.628 nan 8.270 nan 0.000 0.450 15 S N 0.512 116.271 115.700 0.099 0.000 2.720 15 S HA 0.744 5.214 4.470 -0.000 0.000 0.287 15 S C -1.132 173.527 174.600 0.099 0.000 1.168 15 S CA -0.925 57.345 58.200 0.117 0.000 0.832 15 S CB 0.955 64.247 63.200 0.153 0.000 1.166 15 S HN 0.464 nan 8.310 nan 0.000 0.493 16 L N 1.121 122.407 121.223 0.105 0.000 2.381 16 L HA 0.620 4.960 4.340 -0.000 0.000 0.274 16 L C -1.446 175.468 176.870 0.073 0.000 0.988 16 L CA -0.629 54.249 54.840 0.065 0.000 0.824 16 L CB 1.814 43.892 42.059 0.032 0.000 1.263 16 L HN 0.705 nan 8.230 nan 0.000 0.410 17 D N 3.499 123.921 120.400 0.036 0.000 2.646 17 D HA 0.589 5.229 4.640 -0.000 0.000 0.245 17 D C -0.990 175.270 176.300 -0.066 0.000 1.099 17 D CA -0.350 53.619 54.000 -0.051 0.000 0.849 17 D CB 3.539 44.353 40.800 0.023 0.000 1.448 17 D HN 0.071 nan 8.370 nan 0.000 0.489 18 V N 2.934 122.787 119.914 -0.102 0.000 2.653 18 V HA 0.224 4.344 4.120 -0.000 0.000 0.298 18 V C 0.394 176.503 176.094 0.025 0.000 1.097 18 V CA -0.665 61.627 62.300 -0.012 0.000 0.908 18 V CB 1.376 33.217 31.823 0.030 0.000 1.024 18 V HN 0.728 nan 8.190 nan 0.000 0.435 19 N N 4.258 122.947 118.700 -0.017 0.000 1.220 19 N HA -0.163 4.577 4.740 -0.000 0.000 0.114 19 N C -1.880 173.517 175.510 -0.188 0.000 0.835 19 N CA 1.262 54.285 53.050 -0.046 0.000 0.863 19 N CB -0.819 37.711 38.487 0.072 0.000 0.992 19 N HN 0.538 nan 8.380 nan 0.000 0.632 20 P HA 0.016 nan 4.420 nan 0.000 0.241 20 P C -0.267 176.837 177.300 -0.327 0.000 1.191 20 P CA 1.022 63.927 63.100 -0.325 0.000 0.771 20 P CB -0.067 31.433 31.700 -0.333 0.000 0.929 21 Y N 0.839 121.057 120.300 -0.136 0.000 2.379 21 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 21 Y C 1.391 177.061 175.900 -0.383 0.000 1.238 21 Y CA 0.415 58.462 58.100 -0.089 0.000 1.405 21 Y CB 0.243 38.673 38.460 -0.051 0.000 1.310 21 Y HN 0.044 nan 8.280 nan 0.000 0.569 22 H N 2.523 121.768 119.070 0.292 0.000 3.099 22 H HA 0.225 4.781 4.556 -0.000 0.000 0.342 22 H C -1.747 173.729 175.328 0.247 0.000 1.054 22 H CA -0.821 55.362 56.048 0.224 0.000 1.328 22 H CB 2.124 32.001 29.762 0.193 0.000 1.876 22 H HN 0.489 nan 8.280 nan 0.000 0.495 23 L N 5.142 126.524 121.223 0.266 0.000 2.335 23 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 23 L C -0.901 176.096 176.870 0.210 0.000 1.037 23 L CA -0.591 54.375 54.840 0.210 0.000 0.895 23 L CB 0.130 42.254 42.059 0.108 0.000 1.266 23 L HN 0.508 nan 8.230 nan 0.000 0.439 24 I N 4.236 124.959 120.570 0.255 0.000 2.460 24 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 24 I C -0.399 175.813 176.117 0.158 0.000 0.989 24 I CA -0.660 60.760 61.300 0.199 0.000 1.173 24 I CB 1.713 39.827 38.000 0.189 0.000 1.338 24 I HN 0.696 nan 8.210 nan 0.000 0.456 25 M N 7.179 126.851 119.600 0.119 0.000 2.206 25 M HA 0.399 4.879 4.480 -0.000 0.000 0.353 25 M C -0.440 175.909 176.300 0.083 0.000 1.242 25 M CA 0.185 55.538 55.300 0.089 0.000 1.179 25 M CB -0.003 32.650 32.600 0.087 0.000 1.374 25 M HN 0.685 nan 8.290 nan 0.000 0.427 26 Q N 1.899 121.744 119.800 0.075 0.000 2.631 26 Q HA 0.026 4.366 4.340 -0.000 0.000 0.210 26 Q C 1.000 177.029 176.000 0.048 0.000 1.094 26 Q CA 0.466 56.307 55.803 0.063 0.000 1.055 26 Q CB 0.439 29.217 28.738 0.066 0.000 1.261 26 Q HN 0.792 nan 8.270 nan 0.000 0.615 27 E N 0.689 120.912 120.200 0.038 0.000 2.085 27 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 27 E C -0.060 176.558 176.600 0.029 0.000 0.994 27 E CA 1.321 57.741 56.400 0.032 0.000 0.801 27 E CB -0.137 29.577 29.700 0.023 0.000 0.743 27 E HN 0.587 nan 8.360 nan 0.000 0.453 28 D N 0.452 120.865 120.400 0.022 0.000 2.329 28 D HA 0.030 4.670 4.640 -0.000 0.000 0.246 28 D C -0.053 176.253 176.300 0.011 0.000 1.111 28 D CA -0.566 53.442 54.000 0.014 0.000 0.941 28 D CB 1.192 41.995 40.800 0.006 0.000 1.169 28 D HN 0.166 nan 8.370 nan 0.000 0.441 29 c N 1.175 119.779 118.600 0.006 0.000 2.454 29 c HA 0.002 4.572 4.570 -0.000 0.000 0.366 29 c C 0.930 174.995 174.090 -0.042 0.000 1.399 29 c CA -0.431 55.896 56.329 -0.003 0.000 1.495 29 c CB -2.703 39.811 42.510 0.006 0.000 1.574 29 c HN 0.433 nan 8.230 nan 0.000 0.602 30 N N 1.268 119.942 118.700 -0.042 0.000 2.426 30 N HA 0.335 5.075 4.740 -0.000 0.000 0.257 30 N C -0.888 174.575 175.510 -0.078 0.000 1.002 30 N CA -0.439 52.559 53.050 -0.086 0.000 0.942 30 N CB 0.699 39.145 38.487 -0.068 0.000 1.112 30 N HN 0.360 nan 8.380 nan 0.000 0.499 31 L N 5.484 126.614 121.223 -0.156 0.000 2.261 31 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 31 L C -1.088 175.737 176.870 -0.075 0.000 1.059 31 L CA -0.289 54.495 54.840 -0.094 0.000 0.816 31 L CB 0.814 42.761 42.059 -0.187 0.000 1.191 31 L HN 0.185 nan 8.230 nan 0.000 0.431 32 V N 5.278 125.205 119.914 0.021 0.000 2.823 32 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 32 V C -0.776 175.340 176.094 0.038 0.000 1.072 32 V CA -0.804 61.456 62.300 -0.065 0.000 0.937 32 V CB 1.905 33.555 31.823 -0.287 0.000 1.013 32 V HN 0.562 nan 8.190 nan 0.000 0.430 33 L N 4.520 125.760 121.223 0.028 0.000 2.295 33 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 33 L C -1.100 175.797 176.870 0.046 0.000 1.018 33 L CA -0.143 54.778 54.840 0.135 0.000 0.841 33 L CB 0.383 42.562 42.059 0.200 0.000 1.218 33 L HN 0.558 nan 8.230 nan 0.000 0.424 34 Y N 2.297 122.731 120.300 0.223 0.000 2.432 34 Y HA 0.434 4.984 4.550 -0.000 0.000 0.322 34 Y C 0.377 176.423 175.900 0.242 0.000 1.246 34 Y CA -0.496 57.725 58.100 0.203 0.000 1.268 34 Y CB 1.006 39.565 38.460 0.165 0.000 1.276 34 Y HN 0.483 nan 8.280 nan 0.000 0.499 35 D N 0.298 120.910 120.400 0.353 0.000 3.123 35 D HA 0.162 4.802 4.640 -0.000 0.000 0.305 35 D C 0.213 176.635 176.300 0.204 0.000 1.373 35 D CA 0.468 54.571 54.000 0.172 0.000 0.889 35 D CB -0.226 40.653 40.800 0.132 0.000 1.070 35 D HN 0.684 nan 8.370 nan 0.000 0.494 36 H N -0.906 118.263 119.070 0.165 0.000 4.664 36 H HA -0.237 4.319 4.556 -0.000 0.000 0.087 36 H C 0.430 175.760 175.328 0.004 0.000 0.604 36 H CA 2.055 58.167 56.048 0.106 0.000 1.040 36 H CB -1.014 28.760 29.762 0.020 0.000 0.433 36 H HN 0.186 nan 8.280 nan 0.000 0.770 37 S N -1.590 114.080 115.700 -0.050 0.000 2.546 37 S HA 0.236 4.705 4.470 -0.000 0.000 0.282 37 S C 0.032 174.702 174.600 0.116 0.000 1.074 37 S CA 0.344 58.452 58.200 -0.154 0.000 1.254 37 S CB 1.694 64.692 63.200 -0.337 0.000 1.103 37 S HN 0.515 nan 8.310 nan 0.000 0.589 38 T N 2.914 117.586 114.554 0.198 0.000 2.837 38 T HA 0.706 5.056 4.350 -0.000 0.000 0.285 38 T C -0.048 174.803 174.700 0.252 0.000 0.984 38 T CA -0.315 61.908 62.100 0.204 0.000 1.049 38 T CB 1.530 70.463 68.868 0.109 0.000 0.947 38 T HN 0.316 nan 8.240 nan 0.000 0.472 39 A N 1.961 124.825 122.820 0.073 0.000 2.366 39 A HA 0.515 4.835 4.320 -0.000 0.000 0.272 39 A C 1.180 178.721 177.584 -0.071 0.000 1.135 39 A CA -0.589 51.304 52.037 -0.240 0.000 0.804 39 A CB 0.149 18.961 19.000 -0.313 0.000 1.064 39 A HN 1.054 nan 8.150 nan 0.000 0.499 40 V N -0.572 119.325 119.914 -0.027 0.000 3.502 40 V HA 0.524 4.644 4.120 -0.000 0.000 0.288 40 V C -0.183 176.006 176.094 0.157 0.000 1.461 40 V CA 0.045 62.392 62.300 0.078 0.000 1.029 40 V CB -0.788 31.118 31.823 0.137 0.000 0.843 40 V HN 0.935 nan 8.190 nan 0.000 0.438 41 W N -0.466 120.767 121.300 -0.112 0.000 3.419 41 W HA 0.705 5.365 4.660 0.000 0.000 0.298 41 W C -1.239 175.178 176.519 -0.171 0.000 1.260 41 W CA 0.186 57.470 57.345 -0.102 0.000 1.199 41 W CB 1.484 30.903 29.460 -0.068 0.000 1.349 41 W HN -0.003 nan 8.180 nan 0.000 0.557 42 S N 2.117 117.153 115.700 -1.107 0.000 2.550 42 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 42 S C 0.011 173.655 174.600 -1.593 0.000 1.145 42 S CA 0.100 57.690 58.200 -1.017 0.000 0.852 42 S CB 1.821 64.691 63.200 -0.550 0.000 1.119 42 S HN 0.549 nan 8.310 nan 0.000 0.465 43 S N 2.270 117.252 115.700 -1.197 0.000 2.414 43 S HA 0.089 4.559 4.470 -0.000 0.000 0.227 43 S C 0.456 174.664 174.600 -0.654 0.000 1.022 43 S CA 1.399 58.837 58.200 -1.270 0.000 0.958 43 S CB -0.676 61.906 63.200 -1.030 0.000 0.797 43 S HN 0.971 nan 8.310 nan 0.000 0.493 44 N N 0.295 118.719 118.700 -0.459 0.000 2.623 44 N HA -0.121 4.619 4.740 -0.000 0.000 0.271 44 N C -1.120 174.299 175.510 -0.151 0.000 1.206 44 N CA 1.010 53.908 53.050 -0.252 0.000 0.666 44 N CB -1.301 37.069 38.487 -0.196 0.000 0.887 44 N HN 0.303 nan 8.380 nan 0.000 0.554 45 T N -0.264 114.207 114.554 -0.138 0.000 4.242 45 T HA 0.078 4.427 4.350 -0.000 0.000 0.288 45 T C -0.238 174.427 174.700 -0.058 0.000 0.931 45 T CA -0.194 61.859 62.100 -0.078 0.000 1.071 45 T CB -0.133 68.694 68.868 -0.069 0.000 1.054 45 T HN 0.444 nan 8.240 nan 0.000 0.481 46 D N 1.241 121.606 120.400 -0.057 0.000 2.856 46 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 46 D C 0.460 176.747 176.300 -0.022 0.000 1.226 46 D CA -0.456 53.523 54.000 -0.036 0.000 0.855 46 D CB 0.168 40.946 40.800 -0.037 0.000 1.065 46 D HN 0.293 nan 8.370 nan 0.000 0.462 47 I N 1.568 122.128 120.570 -0.017 0.000 2.826 47 I HA -0.030 4.140 4.170 -0.000 0.000 0.295 47 I C -1.991 174.124 176.117 -0.003 0.000 1.213 47 I CA -1.422 59.873 61.300 -0.008 0.000 1.436 47 I CB -0.381 37.619 38.000 -0.001 0.000 1.348 47 I HN -0.124 nan 8.210 nan 0.000 0.570 48 P HA 0.263 nan 4.420 nan 0.000 0.276 48 P C 0.568 177.869 177.300 0.003 0.000 1.264 48 P CA 0.198 63.298 63.100 -0.000 0.000 0.769 48 P CB 0.762 32.461 31.700 -0.001 0.000 0.840 49 G N 1.922 110.725 108.800 0.005 0.000 2.130 49 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 49 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 49 G C 0.023 174.929 174.900 0.011 0.000 0.999 49 G CA -0.428 44.676 45.100 0.007 0.000 0.686 49 G HN 0.487 nan 8.290 nan 0.000 0.515 50 K N 0.624 121.031 120.400 0.012 0.000 2.575 50 K HA 0.543 4.862 4.320 -0.000 0.000 0.236 50 K C -0.039 176.572 176.600 0.019 0.000 0.976 50 K CA -0.332 55.965 56.287 0.017 0.000 0.985 50 K CB 0.917 33.427 32.500 0.016 0.000 1.198 50 K HN 0.228 nan 8.250 nan 0.000 0.464 51 K N 0.307 120.721 120.400 0.022 0.000 2.267 51 K HA 0.594 4.914 4.320 -0.000 0.000 0.246 51 K C -0.371 176.250 176.600 0.034 0.000 0.954 51 K CA -0.583 55.718 56.287 0.025 0.000 0.824 51 K CB 1.667 34.178 32.500 0.019 0.000 1.167 51 K HN 0.630 nan 8.250 nan 0.000 0.431 52 G N 1.882 110.707 108.800 0.042 0.000 2.392 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.290 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.290 52 G C -0.156 174.792 174.900 0.080 0.000 1.032 52 G CA -0.183 44.951 45.100 0.057 0.000 1.269 52 G HN 0.531 nan 8.290 nan 0.000 0.511 53 c N 0.666 119.322 118.600 0.092 0.000 2.354 53 c HA 0.970 5.540 4.570 -0.000 0.000 0.381 53 c C 0.556 174.743 174.090 0.163 0.000 1.240 53 c CA -0.313 56.085 56.329 0.115 0.000 2.089 53 c CB 1.679 44.236 42.510 0.077 0.000 2.234 53 c HN 0.929 nan 8.230 nan 0.000 0.544 54 K N 0.933 121.444 120.400 0.185 0.000 2.482 54 K HA 0.762 5.082 4.320 -0.000 0.000 0.251 54 K C -1.329 175.329 176.600 0.097 0.000 0.936 54 K CA -0.267 56.137 56.287 0.195 0.000 0.791 54 K CB 1.526 34.240 32.500 0.356 0.000 1.213 54 K HN 0.643 nan 8.250 nan 0.000 0.428 55 A N 2.612 125.447 122.820 0.026 0.000 2.276 55 A HA 0.643 4.963 4.320 -0.000 0.000 0.316 55 A C -0.298 177.351 177.584 0.108 0.000 1.229 55 A CA -0.624 51.389 52.037 -0.040 0.000 0.851 55 A CB 0.800 19.773 19.000 -0.045 0.000 1.165 55 A HN 0.844 nan 8.150 nan 0.000 0.513 56 V N 0.946 120.951 119.914 0.151 0.000 2.841 56 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 56 V C -0.748 175.575 176.094 0.382 0.000 1.090 56 V CA -0.965 61.479 62.300 0.240 0.000 0.930 56 V CB 1.426 33.361 31.823 0.187 0.000 1.014 56 V HN 0.907 nan 8.190 nan 0.000 0.425 57 L N 4.362 125.760 121.223 0.291 0.000 2.315 57 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 57 L C 0.461 177.420 176.870 0.149 0.000 1.089 57 L CA 0.529 55.495 54.840 0.208 0.000 0.833 57 L CB 0.703 42.771 42.059 0.016 0.000 1.170 57 L HN 0.826 nan 8.230 nan 0.000 0.442 58 Q N 2.320 122.198 119.800 0.131 0.000 2.382 58 Q HA 0.078 4.418 4.340 -0.000 0.000 0.229 58 Q C 1.068 177.123 176.000 0.091 0.000 1.006 58 Q CA 0.285 56.149 55.803 0.102 0.000 0.916 58 Q CB 1.296 30.079 28.738 0.075 0.000 1.235 58 Q HN 0.782 nan 8.270 nan 0.000 0.512 59 S N 0.807 116.575 115.700 0.112 0.000 2.453 59 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 59 S C 0.805 175.527 174.600 0.204 0.000 1.005 59 S CA 1.409 59.710 58.200 0.168 0.000 0.949 59 S CB 0.014 63.284 63.200 0.118 0.000 0.774 59 S HN 0.615 nan 8.310 nan 0.000 0.510 60 D N -0.590 119.852 120.400 0.071 0.000 2.328 60 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 60 D C 1.373 177.523 176.300 -0.251 0.000 1.066 60 D CA 0.777 54.786 54.000 0.015 0.000 0.861 60 D CB -0.594 40.212 40.800 0.010 0.000 0.912 60 D HN 0.489 nan 8.370 nan 0.000 0.521 61 G N 0.083 108.548 108.800 -0.558 0.000 2.234 61 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 61 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 61 G C 0.120 174.765 174.900 -0.426 0.000 0.997 61 G CA -0.039 44.422 45.100 -1.065 0.000 0.623 61 G HN 0.544 nan 8.290 nan 0.000 0.514 62 N N 0.058 118.631 118.700 -0.213 0.000 2.520 62 N HA 0.446 5.186 4.740 -0.000 0.000 0.273 62 N C -1.194 174.333 175.510 0.028 0.000 1.155 62 N CA -0.284 52.704 53.050 -0.104 0.000 0.967 62 N CB 0.317 38.744 38.487 -0.101 0.000 1.092 62 N HN 0.091 nan 8.380 nan 0.000 0.457 63 F N 5.333 125.199 119.950 -0.141 0.000 2.375 63 F HA 0.394 4.921 4.527 0.000 0.000 0.361 63 F C -0.507 175.269 175.800 -0.040 0.000 1.117 63 F CA -0.889 57.085 58.000 -0.044 0.000 1.037 63 F CB 0.417 39.441 39.000 0.040 0.000 1.192 63 F HN 0.124 nan 8.300 nan 0.000 0.452 64 V N 5.819 125.547 119.914 -0.309 0.000 3.040 64 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 64 V C -1.759 174.006 176.094 -0.548 0.000 1.115 64 V CA -0.730 61.286 62.300 -0.473 0.000 0.998 64 V CB 2.018 33.489 31.823 -0.587 0.000 1.042 64 V HN 0.421 nan 8.190 nan 0.000 0.433 65 V N 4.665 124.352 119.914 -0.378 0.000 2.394 65 V HA 0.526 4.646 4.120 -0.000 0.000 0.282 65 V C -0.895 175.021 176.094 -0.297 0.000 1.031 65 V CA -0.308 61.836 62.300 -0.260 0.000 0.881 65 V CB 1.023 32.793 31.823 -0.088 0.000 0.982 65 V HN 0.844 nan 8.190 nan 0.000 0.451 66 Y N 1.892 122.203 120.300 0.018 0.000 2.409 66 Y HA 0.476 5.026 4.550 -0.000 0.000 0.339 66 Y C 0.307 176.231 175.900 0.039 0.000 1.033 66 Y CA -1.388 56.730 58.100 0.031 0.000 1.094 66 Y CB 1.470 39.956 38.460 0.043 0.000 1.210 66 Y HN 0.707 nan 8.280 nan 0.000 0.456 67 D N 1.205 121.744 120.400 0.231 0.000 2.377 67 D HA 0.387 5.027 4.640 -0.000 0.000 0.245 67 D C -0.345 176.022 176.300 0.112 0.000 1.196 67 D CA -0.318 53.760 54.000 0.131 0.000 0.962 67 D CB 0.995 41.854 40.800 0.097 0.000 1.127 67 D HN 0.667 nan 8.370 nan 0.000 0.471 68 A N 2.539 125.405 122.820 0.075 0.000 2.535 68 A HA 0.155 4.475 4.320 -0.000 0.000 0.290 68 A C 0.178 177.782 177.584 0.034 0.000 1.270 68 A CA 0.114 52.183 52.037 0.053 0.000 0.937 68 A CB -0.549 18.473 19.000 0.037 0.000 1.096 68 A HN 0.590 nan 8.150 nan 0.000 0.534 69 E N 0.128 120.343 120.200 0.025 0.000 2.513 69 E HA -0.195 4.155 4.350 -0.000 0.000 0.257 69 E C 0.577 177.179 176.600 0.003 0.000 1.098 69 E CA 1.238 57.636 56.400 -0.003 0.000 0.752 69 E CB -1.862 27.835 29.700 -0.005 0.000 1.324 69 E HN 1.020 nan 8.360 nan 0.000 0.403 70 G N -0.818 107.999 108.800 0.029 0.000 3.135 70 G HA2 0.838 4.798 3.960 -0.000 0.000 0.159 70 G HA3 0.838 4.798 3.960 -0.000 0.000 0.159 70 G C -0.278 174.669 174.900 0.079 0.000 1.244 70 G CA 0.159 45.289 45.100 0.050 0.000 0.965 70 G HN 0.350 nan 8.290 nan 0.000 0.599 71 A N -1.081 121.822 122.820 0.137 0.000 2.793 71 A HA 0.718 5.038 4.320 -0.000 0.000 0.236 71 A C 0.202 177.959 177.584 0.289 0.000 1.242 71 A CA -0.167 51.999 52.037 0.215 0.000 0.885 71 A CB 0.161 19.232 19.000 0.118 0.000 1.436 71 A HN 0.888 nan 8.150 nan 0.000 0.483 72 S N 0.879 116.697 115.700 0.197 0.000 2.519 72 S HA 0.175 4.645 4.470 -0.000 0.000 0.320 72 S C 0.663 175.268 174.600 0.008 0.000 1.179 72 S CA -0.175 58.042 58.200 0.029 0.000 1.173 72 S CB -0.174 63.016 63.200 -0.016 0.000 1.224 72 S HN 0.455 nan 8.310 nan 0.000 0.542 73 L N 1.880 123.108 121.223 0.007 0.000 2.127 73 L HA 0.364 4.703 4.340 -0.000 0.000 0.203 73 L C 0.418 177.345 176.870 0.096 0.000 1.080 73 L CA 0.989 55.855 54.840 0.045 0.000 0.768 73 L CB -0.182 41.904 42.059 0.046 0.000 0.924 73 L HN 0.788 nan 8.230 nan 0.000 0.444 74 W N -1.463 119.718 121.300 -0.198 0.000 3.118 74 W HA 0.637 5.296 4.660 -0.000 0.000 0.328 74 W C -1.578 174.746 176.519 -0.325 0.000 1.239 74 W CA -0.879 56.336 57.345 -0.218 0.000 1.176 74 W CB 1.416 30.757 29.460 -0.199 0.000 1.433 74 W HN -0.164 nan 8.180 nan 0.000 0.562 75 A N 1.911 123.994 122.820 -1.228 0.000 2.513 75 A HA 0.437 4.757 4.320 -0.000 0.000 0.296 75 A C 0.232 176.773 177.584 -1.738 0.000 1.052 75 A CA 0.052 51.327 52.037 -1.270 0.000 0.714 75 A CB 1.058 19.465 19.000 -0.988 0.000 1.279 75 A HN 1.051 nan 8.150 nan 0.000 0.397 76 S N 1.117 116.105 115.700 -1.187 0.000 2.447 76 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 76 S C 0.827 175.234 174.600 -0.321 0.000 1.006 76 S CA 1.717 59.544 58.200 -0.622 0.000 0.957 76 S CB -0.675 62.485 63.200 -0.067 0.000 0.773 76 S HN 1.344 nan 8.310 nan 0.000 0.507 77 H N 0.581 119.471 119.070 -0.300 0.000 3.237 77 H HA -0.131 4.424 4.556 -0.000 0.000 0.231 77 H C 0.423 175.668 175.328 -0.138 0.000 1.148 77 H CA 0.681 56.609 56.048 -0.200 0.000 1.155 77 H CB -2.245 27.405 29.762 -0.187 0.000 1.210 77 H HN 0.659 nan 8.280 nan 0.000 0.317 78 S N -0.169 115.492 115.700 -0.065 0.000 3.122 78 S HA 0.267 4.737 4.470 -0.000 0.000 0.249 78 S C 0.558 175.081 174.600 -0.128 0.000 1.334 78 S CA -0.039 58.113 58.200 -0.080 0.000 1.251 78 S CB 0.419 63.562 63.200 -0.095 0.000 1.034 78 S HN 0.351 nan 8.310 nan 0.000 0.478 79 V N 2.440 122.303 119.914 -0.084 0.000 2.427 79 V HA 0.429 4.549 4.120 -0.000 0.000 0.268 79 V C 0.406 176.463 176.094 -0.061 0.000 1.046 79 V CA -0.266 61.982 62.300 -0.088 0.000 0.970 79 V CB 0.446 32.245 31.823 -0.041 0.000 1.001 79 V HN 0.578 nan 8.190 nan 0.000 0.476 80 R N 4.744 125.199 120.500 -0.075 0.000 2.531 80 R HA 0.426 4.765 4.340 -0.000 0.000 0.316 80 R C 0.580 176.929 176.300 0.082 0.000 0.955 80 R CA 0.516 56.626 56.100 0.016 0.000 1.120 80 R CB 0.615 30.951 30.300 0.059 0.000 1.361 80 R HN 1.173 nan 8.270 nan 0.000 0.534 81 G N 1.230 110.071 108.800 0.067 0.000 2.525 81 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.685 81 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.685 81 G C -1.249 173.762 174.900 0.185 0.000 1.290 81 G CA -1.053 44.109 45.100 0.103 0.000 0.915 81 G HN 0.219 nan 8.290 nan 0.000 0.548 82 N N 0.562 119.349 118.700 0.146 0.000 2.488 82 N HA 0.625 5.365 4.740 -0.000 0.000 0.274 82 N C 0.757 176.344 175.510 0.129 0.000 1.111 82 N CA 1.006 54.153 53.050 0.161 0.000 0.974 82 N CB 1.628 40.168 38.487 0.089 0.000 1.089 82 N HN 1.252 nan 8.380 nan 0.000 0.465 83 G N 1.115 109.985 108.800 0.115 0.000 2.474 83 G HA2 0.188 4.148 3.960 -0.000 0.000 0.234 83 G HA3 0.188 4.148 3.960 -0.000 0.000 0.234 83 G C -1.649 173.127 174.900 -0.206 0.000 1.204 83 G CA -0.629 44.406 45.100 -0.109 0.000 0.939 83 G HN 0.476 nan 8.290 nan 0.000 0.491 84 N N 0.147 118.581 118.700 -0.442 0.000 2.372 84 N HA 0.633 5.373 4.740 -0.000 0.000 0.285 84 N C -1.640 173.530 175.510 -0.567 0.000 1.008 84 N CA -0.117 52.740 53.050 -0.321 0.000 0.880 84 N CB 2.215 40.584 38.487 -0.196 0.000 1.239 84 N HN 0.389 nan 8.380 nan 0.000 0.484 85 Y N -0.031 120.275 120.300 0.009 0.000 2.693 85 Y HA 0.689 5.239 4.550 -0.000 0.000 0.331 85 Y C -0.096 175.809 175.900 0.009 0.000 1.092 85 Y CA -0.922 57.188 58.100 0.016 0.000 1.131 85 Y CB 1.667 40.129 38.460 0.004 0.000 1.318 85 Y HN 0.123 nan 8.280 nan 0.000 0.510 86 V N 1.672 121.703 119.914 0.195 0.000 2.950 86 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 86 V C -2.086 174.029 176.094 0.035 0.000 1.297 86 V CA -0.664 61.691 62.300 0.092 0.000 0.962 86 V CB 2.151 34.031 31.823 0.095 0.000 1.081 86 V HN 0.652 nan 8.190 nan 0.000 0.432 87 L N 6.493 127.674 121.223 -0.070 0.000 2.341 87 L HA 0.942 5.282 4.340 -0.000 0.000 0.278 87 L C -1.028 175.777 176.870 -0.108 0.000 1.005 87 L CA -0.315 54.420 54.840 -0.175 0.000 0.818 87 L CB 1.794 43.608 42.059 -0.408 0.000 1.259 87 L HN 0.676 nan 8.230 nan 0.000 0.418 88 V N 6.455 126.321 119.914 -0.081 0.000 2.789 88 V HA 0.461 4.580 4.120 -0.000 0.000 0.311 88 V C -1.346 174.700 176.094 -0.081 0.000 1.073 88 V CA -0.713 61.562 62.300 -0.040 0.000 0.921 88 V CB 2.105 33.957 31.823 0.048 0.000 1.009 88 V HN 0.738 nan 8.190 nan 0.000 0.426 89 L N 6.611 127.789 121.223 -0.075 0.000 2.288 89 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 89 L C 0.357 177.172 176.870 -0.093 0.000 1.072 89 L CA -0.248 54.534 54.840 -0.098 0.000 0.862 89 L CB 0.839 42.861 42.059 -0.062 0.000 1.245 89 L HN 0.841 nan 8.230 nan 0.000 0.432 90 Q N 2.457 122.183 119.800 -0.123 0.000 2.443 90 Q HA 0.043 4.383 4.340 -0.000 0.000 0.232 90 Q C 0.529 176.428 176.000 -0.169 0.000 1.026 90 Q CA -0.237 55.501 55.803 -0.109 0.000 0.924 90 Q CB 0.991 29.677 28.738 -0.086 0.000 1.256 90 Q HN 0.577 nan 8.270 nan 0.000 0.519 91 E N 0.840 120.986 120.200 -0.090 0.000 2.418 91 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 91 E C 0.345 176.890 176.600 -0.092 0.000 1.026 91 E CA 0.674 57.053 56.400 -0.035 0.000 0.862 91 E CB 0.163 29.878 29.700 0.024 0.000 0.799 91 E HN 0.546 nan 8.360 nan 0.000 0.518 92 D N -0.816 119.480 120.400 -0.173 0.000 2.342 92 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 92 D C 1.331 177.408 176.300 -0.373 0.000 1.101 92 D CA 0.594 54.496 54.000 -0.164 0.000 0.837 92 D CB 0.387 41.137 40.800 -0.083 0.000 0.938 92 D HN 0.172 nan 8.370 nan 0.000 0.508 93 G N 0.982 109.310 108.800 -0.786 0.000 2.458 93 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.237 93 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.237 93 G C 0.407 175.030 174.900 -0.462 0.000 1.113 93 G CA 0.101 44.587 45.100 -1.023 0.000 0.655 93 G HN 0.574 nan 8.290 nan 0.000 0.513 94 N N 1.252 119.774 118.700 -0.296 0.000 2.434 94 N HA 0.294 5.034 4.740 -0.000 0.000 0.268 94 N C 0.245 175.623 175.510 -0.219 0.000 1.256 94 N CA 0.412 53.332 53.050 -0.217 0.000 0.914 94 N CB 0.820 39.218 38.487 -0.148 0.000 1.088 94 N HN 0.292 nan 8.380 nan 0.000 0.478 95 V N 4.742 124.502 119.914 -0.257 0.000 2.408 95 V HA 0.244 4.364 4.120 -0.000 0.000 0.267 95 V C 0.173 176.104 176.094 -0.272 0.000 1.047 95 V CA -0.445 61.699 62.300 -0.260 0.000 0.937 95 V CB 0.946 32.576 31.823 -0.321 0.000 0.999 95 V HN 0.341 nan 8.190 nan 0.000 0.472 96 V N 6.174 125.928 119.914 -0.268 0.000 2.823 96 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 96 V C -0.305 175.516 176.094 -0.455 0.000 1.072 96 V CA -0.741 61.320 62.300 -0.399 0.000 0.937 96 V CB 2.376 33.861 31.823 -0.563 0.000 1.013 96 V HN 0.613 nan 8.190 nan 0.000 0.430 97 I N 2.932 123.228 120.570 -0.458 0.000 2.354 97 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 97 I C -1.320 174.585 176.117 -0.354 0.000 0.989 97 I CA -0.521 60.599 61.300 -0.299 0.000 1.188 97 I CB 1.397 39.284 38.000 -0.188 0.000 1.342 97 I HN 0.539 nan 8.210 nan 0.000 0.457 98 Y N 5.286 125.618 120.300 0.054 0.000 2.342 98 Y HA 0.305 4.855 4.550 -0.000 0.000 0.338 98 Y C 0.591 176.590 175.900 0.165 0.000 0.965 98 Y CA -0.822 57.323 58.100 0.075 0.000 1.159 98 Y CB 0.935 39.412 38.460 0.028 0.000 1.157 98 Y HN 0.481 nan 8.280 nan 0.000 0.486 99 R N 2.903 123.592 120.500 0.316 0.000 2.421 99 R HA 0.128 4.467 4.340 -0.000 0.000 0.305 99 R C -0.039 176.280 176.300 0.032 0.000 1.039 99 R CA 0.071 56.364 56.100 0.321 0.000 1.003 99 R CB 0.274 30.749 30.300 0.292 0.000 0.959 99 R HN 0.824 nan 8.270 nan 0.000 0.427 100 S N 2.798 118.286 115.700 -0.355 0.000 3.831 100 S HA -0.245 4.225 4.470 -0.000 0.000 0.700 100 S C -0.576 173.949 174.600 -0.125 0.000 1.229 100 S CA 1.350 59.346 58.200 -0.341 0.000 0.828 100 S CB -0.278 62.721 63.200 -0.336 0.000 1.116 100 S HN 0.873 nan 8.310 nan 0.000 0.347 101 D N 1.365 121.694 120.400 -0.118 0.000 2.478 101 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 101 D C 0.966 177.265 176.300 -0.002 0.000 1.154 101 D CA 0.143 54.116 54.000 -0.044 0.000 0.874 101 D CB 0.207 40.975 40.800 -0.053 0.000 1.198 101 D HN 0.465 nan 8.370 nan 0.000 0.455 102 I N -1.288 119.314 120.570 0.054 0.000 4.124 102 I HA 0.277 4.446 4.170 -0.000 0.000 0.311 102 I C -0.121 176.108 176.117 0.187 0.000 1.259 102 I CA -0.234 61.123 61.300 0.094 0.000 1.315 102 I CB 0.349 38.407 38.000 0.097 0.000 1.223 102 I HN 0.424 nan 8.210 nan 0.000 0.441 103 W N 1.502 122.791 121.300 -0.019 0.000 3.296 103 W HA 0.527 5.187 4.660 -0.000 0.000 0.314 103 W C -1.239 175.277 176.519 -0.004 0.000 1.238 103 W CA -0.603 56.735 57.345 -0.012 0.000 1.193 103 W CB 1.648 31.097 29.460 -0.018 0.000 1.383 103 W HN -0.068 nan 8.180 nan 0.000 0.545 104 S N 1.202 116.317 115.700 -0.975 0.000 2.533 104 S HA 0.304 4.774 4.470 -0.000 0.000 0.271 104 S C 0.144 173.951 174.600 -1.322 0.000 1.143 104 S CA -0.094 57.586 58.200 -0.867 0.000 0.891 104 S CB 1.396 64.410 63.200 -0.310 0.000 1.105 104 S HN 0.815 nan 8.310 nan 0.000 0.468 105 T N -0.661 113.324 114.554 -0.948 0.000 3.155 105 T HA 0.094 4.444 4.350 -0.000 0.000 0.264 105 T C 0.809 175.266 174.700 -0.404 0.000 1.160 105 T CA 0.660 62.414 62.100 -0.577 0.000 1.075 105 T CB -1.069 67.694 68.868 -0.174 0.000 0.921 105 T HN 0.853 nan 8.240 nan 0.000 0.533 106 N N 1.287 119.730 118.700 -0.428 0.000 2.693 106 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 106 N C 0.072 175.189 175.510 -0.655 0.000 1.119 106 N CA 1.247 53.951 53.050 -0.576 0.000 0.717 106 N CB -1.386 36.793 38.487 -0.513 0.000 1.071 106 N HN 0.843 nan 8.380 nan 0.000 0.555 107 T N -1.940 112.413 114.554 -0.335 0.000 3.327 107 T HA 0.161 4.511 4.350 -0.000 0.000 0.241 107 T C 0.517 175.189 174.700 -0.047 0.000 0.907 107 T CA -0.529 61.455 62.100 -0.193 0.000 0.931 107 T CB -0.496 68.319 68.868 -0.089 0.000 1.112 107 T HN 0.089 nan 8.240 nan 0.000 0.589 108 Y N 1.412 121.677 120.300 -0.059 0.000 2.607 108 Y HA 0.410 4.960 4.550 -0.000 0.000 0.348 108 Y C 1.058 176.940 175.900 -0.030 0.000 1.261 108 Y CA -1.536 56.538 58.100 -0.043 0.000 1.480 108 Y CB 0.236 38.669 38.460 -0.044 0.000 1.358 108 Y HN 0.329 nan 8.280 nan 0.000 0.630 109 R N 0.000 120.589 120.500 0.148 0.000 2.786 109 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 109 R CA 0.000 56.145 56.100 0.075 0.000 0.921 109 R CB 0.000 30.328 30.300 0.047 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535