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 3bir_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI TNTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 c N 1.413 119.984 118.600 -0.047 0.000 2.463 2 c HA 0.450 5.024 4.570 0.008 0.000 0.380 2 c C 1.300 175.337 174.090 -0.089 0.000 1.264 2 c CA -0.260 56.040 56.329 -0.048 0.000 2.161 2 c CB 0.324 42.809 42.510 -0.042 0.000 2.515 2 c HN 0.888 nan 8.230 nan 0.000 0.565 3 D N -0.002 120.333 120.400 -0.110 0.000 2.183 3 D HA 0.015 4.659 4.640 0.008 0.000 0.205 3 D C -0.390 175.541 176.300 -0.616 0.000 0.962 3 D CA 1.608 55.406 54.000 -0.336 0.000 0.849 3 D CB 0.194 40.811 40.800 -0.304 0.000 0.978 3 D HN 0.661 nan 8.370 nan 0.000 0.488 4 Y N -0.275 120.066 120.300 0.069 0.000 2.373 4 Y HA 0.321 4.874 4.550 0.005 0.000 0.336 4 Y C -0.284 175.666 175.900 0.084 0.000 0.979 4 Y CA -0.790 57.365 58.100 0.091 0.000 1.080 4 Y CB 2.157 40.700 38.460 0.138 0.000 1.190 4 Y HN -0.414 nan 8.280 nan 0.000 0.446 5 T N 2.691 117.355 114.554 0.183 0.000 2.809 5 T HA 0.300 4.655 4.350 0.008 0.000 0.296 5 T C -0.753 174.019 174.700 0.121 0.000 1.015 5 T CA -0.423 61.730 62.100 0.087 0.000 0.954 5 T CB 0.038 68.924 68.868 0.029 0.000 0.950 5 T HN 0.677 nan 8.240 nan 0.000 0.450 6 c N 4.321 122.995 118.600 0.123 0.000 2.185 6 c HA 0.697 5.272 4.570 0.008 0.000 0.357 6 c C 1.747 175.885 174.090 0.080 0.000 1.053 6 c CA -0.069 56.346 56.329 0.144 0.000 1.552 6 c CB -1.482 41.192 42.510 0.273 0.000 1.679 6 c HN 1.275 nan 8.230 nan 0.000 0.453 7 G N 3.448 112.285 108.800 0.061 0.000 2.889 7 G HA2 -0.320 3.645 3.960 0.008 0.000 0.308 7 G HA3 -0.320 3.645 3.960 0.008 0.000 0.308 7 G C 1.259 176.165 174.900 0.011 0.000 1.248 7 G CA 0.772 45.894 45.100 0.037 0.000 0.982 7 G HN 0.543 nan 8.290 nan 0.000 0.571 8 S N 1.653 117.351 115.700 -0.004 0.000 2.502 8 S HA 0.211 4.686 4.470 0.008 0.000 0.215 8 S C 0.693 175.250 174.600 -0.072 0.000 1.009 8 S CA 0.024 58.207 58.200 -0.028 0.000 0.908 8 S CB 0.073 63.261 63.200 -0.020 0.000 0.801 8 S HN 0.575 nan 8.310 nan 0.000 0.505 9 N N 1.431 120.074 118.700 -0.096 0.000 2.488 9 N HA 0.204 4.948 4.740 0.008 0.000 0.274 9 N C -0.901 174.359 175.510 -0.417 0.000 1.111 9 N CA 0.005 52.902 53.050 -0.255 0.000 0.974 9 N CB 1.134 39.496 38.487 -0.208 0.000 1.089 9 N HN 0.151 nan 8.380 nan 0.000 0.465 10 c N 4.395 122.667 118.600 -0.546 0.000 2.298 10 c HA 0.574 5.148 4.570 0.008 0.000 0.323 10 c C -1.181 172.530 174.090 -0.630 0.000 1.284 10 c CA -0.525 55.545 56.329 -0.431 0.000 1.577 10 c CB -1.495 40.884 42.510 -0.219 0.000 2.249 10 c HN 0.569 nan 8.230 nan 0.000 0.497 11 Y N 3.453 123.798 120.300 0.076 0.000 2.462 11 Y HA 0.565 5.120 4.550 0.009 0.000 0.346 11 Y C 0.627 176.597 175.900 0.117 0.000 0.976 11 Y CA -0.535 57.628 58.100 0.104 0.000 1.044 11 Y CB 1.832 40.378 38.460 0.143 0.000 1.230 11 Y HN 0.732 nan 8.280 nan 0.000 0.455 12 S N -0.363 115.497 115.700 0.266 0.000 2.730 12 S HA 0.350 4.824 4.470 0.008 0.000 0.284 12 S C 0.785 175.519 174.600 0.223 0.000 1.153 12 S CA -0.361 57.940 58.200 0.169 0.000 0.995 12 S CB 1.473 64.733 63.200 0.100 0.000 1.058 12 S HN 0.578 nan 8.310 nan 0.000 0.552 13 S N 1.166 116.958 115.700 0.154 0.000 2.399 13 S HA -0.109 4.365 4.470 0.008 0.000 0.231 13 S C 2.187 176.854 174.600 0.111 0.000 1.022 13 S CA 1.462 59.760 58.200 0.164 0.000 0.983 13 S CB -0.743 62.515 63.200 0.096 0.000 0.803 13 S HN 0.905 nan 8.310 nan 0.000 0.480 14 S N 1.884 117.635 115.700 0.086 0.000 2.402 14 S HA -0.103 4.371 4.470 0.008 0.000 0.229 14 S C 1.312 175.951 174.600 0.066 0.000 1.021 14 S CA 0.967 59.203 58.200 0.060 0.000 0.974 14 S CB -0.413 62.816 63.200 0.049 0.000 0.800 14 S HN 0.353 nan 8.310 nan 0.000 0.484 15 D N 1.599 122.060 120.400 0.102 0.000 2.117 15 D HA -0.012 4.632 4.640 0.008 0.000 0.198 15 D C 2.135 178.453 176.300 0.030 0.000 0.982 15 D CA 0.982 55.046 54.000 0.107 0.000 0.828 15 D CB -0.367 40.573 40.800 0.233 0.000 0.967 15 D HN 0.340 nan 8.370 nan 0.000 0.464 16 V N 0.959 120.887 119.914 0.025 0.000 2.358 16 V HA -0.174 3.951 4.120 0.008 0.000 0.246 16 V C 2.472 178.539 176.094 -0.045 0.000 1.047 16 V CA 1.483 63.746 62.300 -0.061 0.000 1.035 16 V CB -0.413 31.365 31.823 -0.076 0.000 0.658 16 V HN 0.122 nan 8.190 nan 0.000 0.452 17 S N -0.195 115.497 115.700 -0.013 0.000 2.383 17 S HA -0.181 4.294 4.470 0.008 0.000 0.227 17 S C 2.066 176.643 174.600 -0.039 0.000 1.026 17 S CA 1.874 60.055 58.200 -0.033 0.000 0.981 17 S CB -0.377 62.814 63.200 -0.014 0.000 0.818 17 S HN 0.676 nan 8.310 nan 0.000 0.472 18 T N 2.434 116.985 114.554 -0.006 0.000 2.737 18 T HA 0.038 4.393 4.350 0.008 0.000 0.265 18 T C 2.223 176.942 174.700 0.032 0.000 1.038 18 T CA 1.173 63.279 62.100 0.010 0.000 1.144 18 T CB -0.515 68.374 68.868 0.036 0.000 0.866 18 T HN 0.452 nan 8.240 nan 0.000 0.434 19 A N 1.190 124.053 122.820 0.072 0.000 1.902 19 A HA -0.163 4.162 4.320 0.008 0.000 0.217 19 A C 2.284 179.944 177.584 0.126 0.000 1.181 19 A CA 1.739 53.911 52.037 0.224 0.000 0.623 19 A CB -0.746 18.349 19.000 0.158 0.000 0.818 19 A HN 0.521 nan 8.150 nan 0.000 0.443 20 Q N -0.765 119.015 119.800 -0.033 0.000 2.084 20 Q HA -0.127 4.218 4.340 0.008 0.000 0.202 20 Q C 2.238 177.990 176.000 -0.413 0.000 0.978 20 Q CA 1.397 57.067 55.803 -0.221 0.000 0.844 20 Q CB -0.292 28.338 28.738 -0.179 0.000 0.898 20 Q HN 0.638 nan 8.270 nan 0.000 0.426 21 A N 0.481 123.147 122.820 -0.256 0.000 1.930 21 A HA -0.086 4.238 4.320 0.008 0.000 0.217 21 A C 2.195 179.617 177.584 -0.271 0.000 1.175 21 A CA 1.538 53.441 52.037 -0.223 0.000 0.627 21 A CB -0.713 18.210 19.000 -0.128 0.000 0.815 21 A HN 0.509 nan 8.150 nan 0.000 0.443 22 A N -0.546 122.101 122.820 -0.289 0.000 1.930 22 A HA 0.191 4.516 4.320 0.008 0.000 0.217 22 A C 2.360 179.457 177.584 -0.811 0.000 1.175 22 A CA 1.768 53.599 52.037 -0.344 0.000 0.627 22 A CB -1.216 17.735 19.000 -0.082 0.000 0.815 22 A HN 0.654 nan 8.150 nan 0.000 0.443 23 G N -1.914 106.127 108.800 -1.265 0.000 2.402 23 G HA2 -0.216 3.749 3.960 0.008 0.000 0.216 23 G HA3 -0.216 3.749 3.960 0.008 0.000 0.216 23 G C 1.559 175.974 174.900 -0.807 0.000 1.162 23 G CA 1.164 45.344 45.100 -1.533 0.000 0.777 23 G HN 0.506 nan 8.290 nan 0.000 0.539 24 Y N 1.527 121.183 120.300 -1.072 0.000 2.200 24 Y HA -0.060 4.500 4.550 0.018 0.000 0.290 24 Y C 2.750 178.428 175.900 -0.370 0.000 1.137 24 Y CA 1.939 59.585 58.100 -0.758 0.000 1.163 24 Y CB -0.070 37.941 38.460 -0.748 0.000 0.988 24 Y HN 0.180 nan 8.280 nan 0.000 0.518 25 K N 0.514 120.698 120.400 -0.361 0.000 2.063 25 K HA -0.143 4.182 4.320 0.008 0.000 0.208 25 K C 1.919 178.328 176.600 -0.317 0.000 1.048 25 K CA 1.840 57.943 56.287 -0.306 0.000 0.928 25 K CB -0.703 31.670 32.500 -0.212 0.000 0.713 25 K HN 0.453 nan 8.250 nan 0.000 0.442 26 L N -0.310 120.723 121.223 -0.317 0.000 2.156 26 L HA -0.142 4.202 4.340 0.008 0.000 0.208 26 L C 2.430 179.184 176.870 -0.194 0.000 1.095 26 L CA 1.461 56.172 54.840 -0.214 0.000 0.770 26 L CB -0.585 41.370 42.059 -0.172 0.000 0.914 26 L HN 0.412 nan 8.230 nan 0.000 0.439 27 H N 0.617 119.505 119.070 -0.302 0.000 2.326 27 H HA -0.162 4.397 4.556 0.005 0.000 0.301 27 H C 2.067 177.156 175.328 -0.399 0.000 1.081 27 H CA 1.843 57.690 56.048 -0.335 0.000 1.334 27 H CB 0.099 29.663 29.762 -0.331 0.000 1.385 27 H HN 0.258 nan 8.280 nan 0.000 0.504 28 E N -0.444 119.259 120.200 -0.828 0.000 2.110 28 E HA -0.148 4.207 4.350 0.008 0.000 0.193 28 E C 1.176 177.529 176.600 -0.411 0.000 0.988 28 E CA 1.266 57.261 56.400 -0.676 0.000 0.804 28 E CB 0.084 29.457 29.700 -0.546 0.000 0.745 28 E HN 0.585 nan 8.360 nan 0.000 0.458 29 D N -0.978 119.228 120.400 -0.322 0.000 2.349 29 D HA 0.040 4.685 4.640 0.008 0.000 0.215 29 D C 0.909 177.113 176.300 -0.161 0.000 1.016 29 D CA 0.797 54.675 54.000 -0.202 0.000 0.870 29 D CB 0.461 41.169 40.800 -0.154 0.000 0.917 29 D HN 0.264 nan 8.370 nan 0.000 0.524 30 G N 1.363 110.046 108.800 -0.194 0.000 2.221 30 G HA2 -0.304 3.660 3.960 0.008 0.000 0.265 30 G HA3 -0.304 3.660 3.960 0.008 0.000 0.265 30 G C -0.084 174.787 174.900 -0.047 0.000 1.041 30 G CA 0.116 45.145 45.100 -0.118 0.000 0.807 30 G HN 0.345 nan 8.290 nan 0.000 0.502 31 E N -0.002 120.175 120.200 -0.039 0.000 2.195 31 E HA 0.665 5.019 4.350 0.008 0.000 0.271 31 E C 0.277 176.926 176.600 0.081 0.000 0.923 31 E CA -0.175 56.233 56.400 0.013 0.000 0.790 31 E CB 1.617 31.313 29.700 -0.006 0.000 1.155 31 E HN 0.393 nan 8.360 nan 0.000 0.402 32 T N -1.569 113.059 114.554 0.124 0.000 2.893 32 T HA 0.676 5.031 4.350 0.008 0.000 0.291 32 T C -0.408 174.428 174.700 0.226 0.000 1.028 32 T CA -0.907 61.323 62.100 0.216 0.000 0.995 32 T CB 1.228 70.215 68.868 0.199 0.000 1.051 32 T HN 0.263 nan 8.240 nan 0.000 0.470 33 V N -1.280 118.841 119.914 0.344 0.000 2.735 33 V HA 1.005 5.129 4.120 0.008 0.000 0.310 33 V C 0.511 176.814 176.094 0.348 0.000 1.061 33 V CA 0.033 62.490 62.300 0.261 0.000 0.913 33 V CB 0.565 32.482 31.823 0.157 0.000 1.005 33 V HN 2.023 nan 8.190 nan 0.000 0.428 34 G N 3.091 112.016 108.800 0.208 0.000 2.756 34 G HA2 -0.014 3.950 3.960 0.008 0.000 0.678 34 G HA3 -0.014 3.950 3.960 0.008 0.000 0.678 34 G C 0.582 175.604 174.900 0.203 0.000 1.349 34 G CA 0.382 45.648 45.100 0.277 0.000 0.847 34 G HN 2.292 nan 8.290 nan 0.000 0.548 35 S N -0.741 115.067 115.700 0.179 0.000 2.428 35 S HA -0.035 4.440 4.470 0.008 0.000 0.230 35 S C 1.500 176.121 174.600 0.034 0.000 1.014 35 S CA 1.753 60.011 58.200 0.097 0.000 0.957 35 S CB 0.015 63.270 63.200 0.091 0.000 0.784 35 S HN 0.807 nan 8.310 nan 0.000 0.499 36 N N 1.114 119.809 118.700 -0.008 0.000 2.251 36 N HA 0.261 5.006 4.740 0.008 0.000 0.217 36 N C -0.684 174.625 175.510 -0.335 0.000 1.124 36 N CA 0.104 53.026 53.050 -0.212 0.000 0.843 36 N CB -0.171 38.159 38.487 -0.261 0.000 1.024 36 N HN 0.255 nan 8.380 nan 0.000 0.501 37 S N 0.498 116.142 115.700 -0.092 0.000 3.484 37 S HA -0.239 4.235 4.470 0.008 0.000 0.384 37 S C -0.756 173.955 174.600 0.186 0.000 0.932 37 S CA 0.323 58.557 58.200 0.056 0.000 1.293 37 S CB -1.830 61.394 63.200 0.041 0.000 0.919 37 S HN 0.327 nan 8.310 nan 0.000 0.540 38 Y N 1.566 122.118 120.300 0.419 0.000 2.359 38 Y HA 0.381 4.935 4.550 0.007 0.000 0.334 38 Y C -1.524 174.771 175.900 0.659 0.000 1.058 38 Y CA -2.064 56.333 58.100 0.496 0.000 1.244 38 Y CB 0.435 39.106 38.460 0.353 0.000 1.187 38 Y HN 0.161 nan 8.280 nan 0.000 0.510 39 P HA 0.110 nan 4.420 nan 0.000 0.286 39 P C -0.840 176.725 177.300 0.442 0.000 1.269 39 P CA 0.062 63.547 63.100 0.641 0.000 0.787 39 P CB 0.996 33.038 31.700 0.569 0.000 0.920 40 H N 1.375 120.678 119.070 0.388 0.000 2.812 40 H HA 0.469 5.030 4.556 0.009 0.000 0.355 40 H C -0.634 174.880 175.328 0.311 0.000 1.207 40 H CA -1.239 54.980 56.048 0.286 0.000 1.217 40 H CB 1.257 31.093 29.762 0.122 0.000 1.874 40 H HN 0.257 nan 8.280 nan 0.000 0.581 41 K N 0.989 121.627 120.400 0.397 0.000 2.416 41 K HA -0.007 4.318 4.320 0.008 0.000 0.283 41 K C -1.421 175.239 176.600 0.101 0.000 1.037 41 K CA -0.123 56.207 56.287 0.071 0.000 0.995 41 K CB 0.118 32.639 32.500 0.035 0.000 0.938 41 K HN 0.463 nan 8.250 nan 0.000 0.475 42 Y N 4.423 124.613 120.300 -0.183 0.000 2.434 42 Y HA 0.173 4.727 4.550 0.005 0.000 0.341 42 Y C 0.124 175.974 175.900 -0.084 0.000 0.965 42 Y CA -0.383 57.636 58.100 -0.135 0.000 1.205 42 Y CB 0.647 38.993 38.460 -0.190 0.000 1.121 42 Y HN 0.686 nan 8.280 nan 0.000 0.507 43 N N 3.396 121.721 118.700 -0.626 0.000 2.494 43 N HA -0.100 4.645 4.740 0.008 0.000 0.182 43 N C -0.138 175.141 175.510 -0.384 0.000 1.076 43 N CA 0.539 53.323 53.050 -0.443 0.000 0.908 43 N CB -0.088 38.138 38.487 -0.435 0.000 0.967 43 N HN 0.649 nan 8.380 nan 0.000 0.449 44 N N -0.473 117.775 118.700 -0.754 0.000 2.746 44 N HA -0.217 4.528 4.740 0.008 0.000 0.250 44 N C -0.436 174.968 175.510 -0.177 0.000 1.055 44 N CA 0.161 52.980 53.050 -0.386 0.000 0.699 44 N CB -1.409 37.134 38.487 0.094 0.000 0.919 44 N HN 0.258 nan 8.380 nan 0.000 0.548 45 Y N -0.069 120.086 120.300 -0.242 0.000 2.274 45 Y HA -0.091 4.465 4.550 0.009 0.000 0.290 45 Y C 2.047 177.837 175.900 -0.183 0.000 1.145 45 Y CA 1.395 59.404 58.100 -0.152 0.000 1.203 45 Y CB -0.238 38.168 38.460 -0.090 0.000 0.984 45 Y HN 0.354 nan 8.280 nan 0.000 0.533 46 E N -0.694 119.433 120.200 -0.121 0.000 2.208 46 E HA 0.081 4.436 4.350 0.008 0.000 0.193 46 E C 1.700 178.005 176.600 -0.493 0.000 0.988 46 E CA 0.871 57.028 56.400 -0.405 0.000 0.828 46 E CB -0.420 28.743 29.700 -0.896 0.000 0.763 46 E HN 0.386 nan 8.360 nan 0.000 0.478 47 G N 0.694 109.258 108.800 -0.393 0.000 2.289 47 G HA2 -0.275 3.690 3.960 0.008 0.000 0.280 47 G HA3 -0.275 3.690 3.960 0.008 0.000 0.280 47 G C -0.345 174.364 174.900 -0.317 0.000 1.089 47 G CA -0.236 44.706 45.100 -0.264 0.000 0.939 47 G HN 0.086 nan 8.290 nan 0.000 0.499 48 F N 0.393 120.114 119.950 -0.382 0.000 2.506 48 F HA 0.266 4.797 4.527 0.007 0.000 0.351 48 F C 1.060 176.494 175.800 -0.610 0.000 1.136 48 F CA -0.571 57.054 58.000 -0.625 0.000 1.298 48 F CB 0.623 38.858 39.000 -1.275 0.000 1.145 48 F HN 0.113 nan 8.300 nan 0.000 0.593 49 D N 3.514 123.824 120.400 -0.151 0.000 2.524 49 D HA 0.110 4.754 4.640 0.008 0.000 0.222 49 D C -0.597 175.732 176.300 0.048 0.000 1.142 49 D CA -0.033 53.939 54.000 -0.046 0.000 0.973 49 D CB -0.147 40.663 40.800 0.018 0.000 1.025 49 D HN 0.045 nan 8.370 nan 0.000 0.519 50 F N 1.295 121.267 119.950 0.036 0.000 2.438 50 F HA 0.033 4.565 4.527 0.009 0.000 0.356 50 F C 2.177 178.012 175.800 0.059 0.000 1.099 50 F CA -1.035 56.950 58.000 -0.026 0.000 1.185 50 F CB 1.103 39.974 39.000 -0.216 0.000 1.115 50 F HN 0.087 nan 8.300 nan 0.000 0.526 51 S N 1.409 117.252 115.700 0.240 0.000 2.453 51 S HA 0.008 4.483 4.470 0.008 0.000 0.231 51 S C 0.534 175.226 174.600 0.152 0.000 1.005 51 S CA 0.521 58.816 58.200 0.158 0.000 0.949 51 S CB -0.737 62.528 63.200 0.107 0.000 0.774 51 S HN 0.449 nan 8.310 nan 0.000 0.510 52 V N 0.949 120.971 119.914 0.180 0.000 2.834 52 V HA 0.776 4.901 4.120 0.008 0.000 0.313 52 V C 0.165 176.419 176.094 0.267 0.000 1.060 52 V CA -0.696 61.705 62.300 0.168 0.000 0.989 52 V CB 1.356 33.243 31.823 0.106 0.000 1.041 52 V HN 0.441 nan 8.190 nan 0.000 0.459 53 S N 2.685 118.471 115.700 0.144 0.000 2.593 53 S HA 0.374 4.849 4.470 0.008 0.000 0.269 53 S C 0.371 174.840 174.600 -0.218 0.000 1.334 53 S CA -0.073 58.152 58.200 0.042 0.000 1.015 53 S CB 1.056 64.259 63.200 0.004 0.000 0.912 53 S HN 1.281 nan 8.310 nan 0.000 0.541 54 S N 2.242 117.677 115.700 -0.441 0.000 2.585 54 S HA 0.374 4.849 4.470 0.008 0.000 0.273 54 S C -2.004 172.345 174.600 -0.417 0.000 1.339 54 S CA -1.149 56.566 58.200 -0.808 0.000 1.028 54 S CB -0.348 62.568 63.200 -0.473 0.000 0.906 54 S HN 0.743 nan 8.310 nan 0.000 0.528 55 P HA 0.279 nan 4.420 nan 0.000 0.278 55 P C -1.482 175.358 177.300 -0.766 0.000 1.238 55 P CA -0.267 62.489 63.100 -0.573 0.000 0.794 55 P CB 0.308 31.799 31.700 -0.348 0.000 0.955 56 Y N 0.846 120.828 120.300 -0.531 0.000 2.420 56 Y HA 0.465 5.017 4.550 0.002 0.000 0.334 56 Y C 0.016 175.311 175.900 -1.009 0.000 1.094 56 Y CA -0.397 57.354 58.100 -0.581 0.000 1.126 56 Y CB 1.373 39.719 38.460 -0.190 0.000 1.217 56 Y HN 0.278 nan 8.280 nan 0.000 0.462 57 Y N -0.021 120.066 120.300 -0.354 0.000 2.406 57 Y HA 0.376 4.927 4.550 0.002 0.000 0.340 57 Y C -0.368 175.137 175.900 -0.659 0.000 0.975 57 Y CA -1.582 56.163 58.100 -0.591 0.000 1.056 57 Y CB 1.706 39.551 38.460 -1.025 0.000 1.210 57 Y HN 0.549 nan 8.280 nan 0.000 0.448 58 E N 3.305 123.358 120.200 -0.245 0.000 2.216 58 E HA 0.341 4.696 4.350 0.008 0.000 0.279 58 E C -1.294 175.336 176.600 0.050 0.000 0.997 58 E CA -0.765 55.491 56.400 -0.240 0.000 0.817 58 E CB 2.223 31.754 29.700 -0.280 0.000 1.096 58 E HN 0.709 nan 8.360 nan 0.000 0.393 59 W N 4.086 125.275 121.300 -0.186 0.000 3.129 59 W HA 0.361 5.027 4.660 0.010 0.000 0.333 59 W C -3.093 173.201 176.519 -0.375 0.000 1.141 59 W CA -2.551 54.709 57.345 -0.141 0.000 1.224 59 W CB 2.167 31.750 29.460 0.206 0.000 1.393 59 W HN 0.421 nan 8.180 nan 0.000 0.499 60 P HA 0.222 nan 4.420 nan 0.000 0.276 60 P C -0.603 176.186 177.300 -0.851 0.000 1.230 60 P CA 0.223 62.636 63.100 -1.144 0.000 0.776 60 P CB 1.266 32.014 31.700 -1.588 0.000 0.888 61 I N 4.000 124.249 120.570 -0.536 0.000 2.404 61 I HA 0.343 4.518 4.170 0.008 0.000 0.293 61 I C -1.115 174.822 176.117 -0.301 0.000 0.992 61 I CA -0.960 60.086 61.300 -0.424 0.000 1.149 61 I CB 0.712 38.348 38.000 -0.608 0.000 1.315 61 I HN 0.106 nan 8.210 nan 0.000 0.446 62 L N 6.491 127.643 121.223 -0.118 0.000 2.317 62 L HA 0.380 4.725 4.340 0.008 0.000 0.281 62 L C 1.387 178.406 176.870 0.248 0.000 1.024 62 L CA -0.528 54.341 54.840 0.048 0.000 0.810 62 L CB 1.945 44.028 42.059 0.039 0.000 1.240 62 L HN 0.729 nan 8.230 nan 0.000 0.427 63 S N -0.766 115.084 115.700 0.250 0.000 2.469 63 S HA -0.159 4.316 4.470 0.008 0.000 0.238 63 S C 1.719 176.379 174.600 0.100 0.000 0.998 63 S CA 0.949 59.255 58.200 0.175 0.000 0.957 63 S CB -0.323 62.914 63.200 0.061 0.000 0.764 63 S HN 0.806 nan 8.310 nan 0.000 0.514 64 S N 0.857 116.614 115.700 0.096 0.000 2.453 64 S HA 0.328 4.802 4.470 0.008 0.000 0.231 64 S C 1.853 176.499 174.600 0.076 0.000 1.005 64 S CA 0.703 58.944 58.200 0.068 0.000 0.949 64 S CB -0.915 62.320 63.200 0.059 0.000 0.774 64 S HN 1.411 nan 8.310 nan 0.000 0.510 65 G N 0.847 109.713 108.800 0.110 0.000 2.199 65 G HA2 -0.200 3.765 3.960 0.008 0.000 0.254 65 G HA3 -0.200 3.765 3.960 0.008 0.000 0.254 65 G C -0.361 174.592 174.900 0.089 0.000 0.982 65 G CA 0.158 45.322 45.100 0.108 0.000 0.632 65 G HN 0.550 nan 8.290 nan 0.000 0.529 66 D N 0.163 120.612 120.400 0.081 0.000 2.313 66 D HA 0.496 5.140 4.640 0.008 0.000 0.247 66 D C 0.705 177.062 176.300 0.095 0.000 1.094 66 D CA -0.248 53.798 54.000 0.076 0.000 0.925 66 D CB 1.840 42.678 40.800 0.063 0.000 1.188 66 D HN 0.092 nan 8.370 nan 0.000 0.430 67 V N 2.139 122.121 119.914 0.114 0.000 2.649 67 V HA -0.039 4.086 4.120 0.008 0.000 0.292 67 V C -0.094 176.110 176.094 0.183 0.000 1.055 67 V CA -0.477 61.934 62.300 0.186 0.000 1.023 67 V CB 0.682 32.624 31.823 0.198 0.000 0.992 67 V HN 0.393 nan 8.190 nan 0.000 0.480 68 Y N 4.192 124.510 120.300 0.031 0.000 2.544 68 Y HA 0.197 4.751 4.550 0.007 0.000 0.330 68 Y C 1.228 177.170 175.900 0.070 0.000 1.136 68 Y CA 0.565 58.578 58.100 -0.146 0.000 1.417 68 Y CB 1.073 39.120 38.460 -0.688 0.000 1.229 68 Y HN 0.699 nan 8.280 nan 0.000 0.532 69 S N 2.638 118.013 115.700 -0.541 0.000 2.787 69 S HA 0.627 5.102 4.470 0.008 0.000 0.255 69 S C 0.351 174.654 174.600 -0.494 0.000 1.051 69 S CA 0.038 58.027 58.200 -0.351 0.000 1.124 69 S CB -0.007 63.118 63.200 -0.125 0.000 1.104 69 S HN 1.436 nan 8.310 nan 0.000 0.623 70 G N -0.574 107.621 108.800 -1.007 0.000 2.347 70 G HA2 0.488 4.453 3.960 0.008 0.000 0.477 70 G HA3 0.488 4.453 3.960 0.008 0.000 0.477 70 G C 0.137 174.868 174.900 -0.281 0.000 1.349 70 G CA -0.104 44.667 45.100 -0.549 0.000 1.000 70 G HN 1.745 nan 8.290 nan 0.000 0.605 71 G N -0.799 108.004 108.800 0.005 0.000 2.512 71 G HA2 0.208 4.173 3.960 0.008 0.000 0.240 71 G HA3 0.208 4.173 3.960 0.008 0.000 0.240 71 G C 0.713 175.767 174.900 0.257 0.000 1.246 71 G CA 0.799 45.963 45.100 0.107 0.000 0.919 71 G HN 2.262 nan 8.290 nan 0.000 0.577 72 S N 2.398 118.216 115.700 0.196 0.000 2.481 72 S HA 0.444 4.918 4.470 0.008 0.000 0.282 72 S C 0.110 174.817 174.600 0.178 0.000 1.243 72 S CA -0.012 58.290 58.200 0.171 0.000 1.078 72 S CB 0.849 64.106 63.200 0.095 0.000 0.916 72 S HN 0.595 nan 8.310 nan 0.000 0.495 73 P HA 0.173 nan 4.420 nan 0.000 0.225 73 P C 0.983 178.127 177.300 -0.260 0.000 1.156 73 P CA 0.885 63.775 63.100 -0.351 0.000 0.787 73 P CB -0.438 30.983 31.700 -0.464 0.000 0.802 74 G N 0.399 109.145 108.800 -0.089 0.000 2.593 74 G HA2 -0.113 3.851 3.960 0.008 0.000 0.237 74 G HA3 -0.113 3.851 3.960 0.008 0.000 0.237 74 G C 0.730 175.602 174.900 -0.046 0.000 1.312 74 G CA 0.072 45.142 45.100 -0.049 0.000 0.896 74 G HN 0.421 nan 8.290 nan 0.000 0.574 75 A N -0.837 121.975 122.820 -0.014 0.000 2.382 75 A HA 0.499 4.824 4.320 0.008 0.000 0.228 75 A C 0.456 178.080 177.584 0.066 0.000 1.217 75 A CA 1.262 53.310 52.037 0.019 0.000 0.923 75 A CB 0.247 19.263 19.000 0.026 0.000 0.979 75 A HN 0.594 nan 8.150 nan 0.000 0.515 76 D N 1.111 121.515 120.400 0.005 0.000 2.177 76 D HA 0.539 5.184 4.640 0.008 0.000 0.247 76 D C -0.218 175.971 176.300 -0.185 0.000 1.063 76 D CA -0.009 53.974 54.000 -0.028 0.000 0.867 76 D CB 1.065 41.880 40.800 0.025 0.000 1.168 76 D HN 0.047 nan 8.370 nan 0.000 0.445 77 R N 0.620 120.993 120.500 -0.212 0.000 2.673 77 R HA 0.451 4.796 4.340 0.008 0.000 0.281 77 R C -0.685 175.387 176.300 -0.381 0.000 0.991 77 R CA -0.985 54.912 56.100 -0.337 0.000 0.896 77 R CB 1.703 31.776 30.300 -0.379 0.000 1.201 77 R HN 0.317 nan 8.270 nan 0.000 0.457 78 V N -0.523 119.214 119.914 -0.295 0.000 2.481 78 V HA 0.621 4.745 4.120 0.008 0.000 0.286 78 V C 0.108 176.062 176.094 -0.233 0.000 1.042 78 V CA -0.768 61.387 62.300 -0.242 0.000 0.928 78 V CB 1.729 33.503 31.823 -0.081 0.000 0.986 78 V HN 0.344 nan 8.190 nan 0.000 0.462 79 V N 6.700 126.379 119.914 -0.392 0.000 2.384 79 V HA 0.647 4.771 4.120 0.008 0.000 0.287 79 V C -0.196 175.706 176.094 -0.321 0.000 1.020 79 V CA -0.260 61.718 62.300 -0.537 0.000 0.850 79 V CB 0.826 32.075 31.823 -0.956 0.000 0.987 79 V HN 0.965 nan 8.190 nan 0.000 0.436 80 F N 3.399 123.249 119.950 -0.167 0.000 2.631 80 F HA 0.874 5.402 4.527 0.001 0.000 0.328 80 F C -0.205 175.654 175.800 0.098 0.000 1.067 80 F CA -1.079 56.883 58.000 -0.064 0.000 0.969 80 F CB 1.352 40.335 39.000 -0.028 0.000 1.332 80 F HN 0.476 nan 8.300 nan 0.000 0.490 81 N N -0.274 118.618 118.700 0.320 0.000 2.879 81 N HA 0.255 5.000 4.740 0.008 0.000 0.329 81 N C 0.291 176.087 175.510 0.477 0.000 1.337 81 N CA -0.474 52.736 53.050 0.268 0.000 0.844 81 N CB 0.291 38.853 38.487 0.126 0.000 1.236 81 N HN 0.732 nan 8.380 nan 0.000 0.601 82 E N -0.917 119.509 120.200 0.378 0.000 2.338 82 E HA 0.010 4.365 4.350 0.008 0.000 0.197 82 E C 0.237 177.059 176.600 0.369 0.000 1.007 82 E CA 1.063 57.740 56.400 0.462 0.000 0.849 82 E CB -0.464 29.427 29.700 0.317 0.000 0.774 82 E HN 0.679 nan 8.360 nan 0.000 0.506 83 N N -0.101 118.693 118.700 0.156 0.000 2.280 83 N HA 0.091 4.836 4.740 0.008 0.000 0.192 83 N C -0.363 175.005 175.510 -0.237 0.000 1.109 83 N CA 0.239 53.289 53.050 -0.000 0.000 0.855 83 N CB 0.106 38.597 38.487 0.007 0.000 0.974 83 N HN 0.138 nan 8.380 nan 0.000 0.482 84 N N 0.903 119.347 118.700 -0.426 0.000 2.780 84 N HA -0.209 4.536 4.740 0.008 0.000 0.248 84 N C -1.245 174.094 175.510 -0.284 0.000 1.102 84 N CA 0.104 52.734 53.050 -0.700 0.000 0.697 84 N CB -0.540 37.180 38.487 -1.278 0.000 1.028 84 N HN 0.406 nan 8.380 nan 0.000 0.554 85 Q N 0.868 120.606 119.800 -0.103 0.000 2.256 85 Q HA 0.413 4.758 4.340 0.008 0.000 0.257 85 Q C -0.310 175.681 176.000 -0.015 0.000 0.936 85 Q CA -0.726 55.045 55.803 -0.053 0.000 0.903 85 Q CB 2.077 30.805 28.738 -0.017 0.000 1.263 85 Q HN 0.274 nan 8.270 nan 0.000 0.440 86 L N 1.881 123.073 121.223 -0.052 0.000 2.360 86 L HA 0.258 4.602 4.340 0.008 0.000 0.276 86 L C 0.403 177.173 176.870 -0.167 0.000 1.121 86 L CA 0.575 55.358 54.840 -0.096 0.000 0.845 86 L CB 0.795 42.790 42.059 -0.107 0.000 1.143 86 L HN 0.854 nan 8.230 nan 0.000 0.452 87 A N 3.687 126.296 122.820 -0.352 0.000 1.911 87 A HA 0.644 4.969 4.320 0.008 0.000 0.212 87 A C 0.914 178.099 177.584 -0.665 0.000 1.189 87 A CA 0.885 52.520 52.037 -0.671 0.000 0.639 87 A CB -0.462 17.714 19.000 -1.373 0.000 0.839 87 A HN 0.943 nan 8.150 nan 0.000 0.449 88 G N -2.562 105.848 108.800 -0.650 0.000 2.356 88 G HA2 0.460 4.425 3.960 0.008 0.000 0.294 88 G HA3 0.460 4.425 3.960 0.008 0.000 0.294 88 G C -1.872 172.726 174.900 -0.504 0.000 1.423 88 G CA -0.013 44.837 45.100 -0.417 0.000 0.806 88 G HN 0.545 nan 8.290 nan 0.000 0.527 89 V N 1.177 120.799 119.914 -0.487 0.000 2.407 89 V HA 0.647 4.771 4.120 0.008 0.000 0.291 89 V C 0.216 176.100 176.094 -0.350 0.000 1.018 89 V CA -0.536 61.453 62.300 -0.519 0.000 0.842 89 V CB 0.746 32.085 31.823 -0.806 0.000 0.996 89 V HN 0.882 nan 8.190 nan 0.000 0.426 90 I N 1.409 121.766 120.570 -0.354 0.000 2.846 90 I HA 0.956 5.131 4.170 0.008 0.000 0.307 90 I C -0.415 175.706 176.117 0.007 0.000 1.053 90 I CA -0.508 60.647 61.300 -0.243 0.000 1.050 90 I CB 2.647 40.359 38.000 -0.480 0.000 1.239 90 I HN 0.505 nan 8.210 nan 0.000 0.439 91 T N 1.163 115.870 114.554 0.254 0.000 2.916 91 T HA 0.337 4.691 4.350 0.008 0.000 0.305 91 T C 0.167 175.077 174.700 0.349 0.000 1.119 91 T CA -0.600 61.689 62.100 0.316 0.000 1.008 91 T CB 1.508 70.476 68.868 0.167 0.000 1.129 91 T HN 0.729 nan 8.240 nan 0.000 0.480 92 N N 1.521 120.298 118.700 0.129 0.000 2.457 92 N HA 0.015 4.760 4.740 0.008 0.000 0.180 92 N C 0.346 175.845 175.510 -0.018 0.000 1.050 92 N CA 0.524 53.503 53.050 -0.118 0.000 0.906 92 N CB 0.090 38.435 38.487 -0.237 0.000 0.968 92 N HN 0.587 nan 8.380 nan 0.000 0.445 93 T N 0.197 114.774 114.554 0.038 0.000 2.817 93 T HA 0.313 4.668 4.350 0.008 0.000 0.295 93 T C 1.228 175.958 174.700 0.050 0.000 0.958 93 T CA 0.534 62.658 62.100 0.039 0.000 1.157 93 T CB 0.809 69.706 68.868 0.049 0.000 0.898 93 T HN 0.419 nan 8.240 nan 0.000 0.536 94 G N 1.964 110.784 108.800 0.034 0.000 2.159 94 G HA2 -0.006 3.959 3.960 0.008 0.000 0.256 94 G HA3 -0.006 3.959 3.960 0.008 0.000 0.256 94 G C 0.109 175.035 174.900 0.044 0.000 0.977 94 G CA -0.133 44.990 45.100 0.039 0.000 0.652 94 G HN 1.179 nan 8.290 nan 0.000 0.531 95 A N -0.093 122.749 122.820 0.035 0.000 2.374 95 A HA 0.896 5.221 4.320 0.008 0.000 0.317 95 A C 0.457 178.040 177.584 -0.001 0.000 1.094 95 A CA 0.614 52.671 52.037 0.032 0.000 0.765 95 A CB 1.264 20.297 19.000 0.055 0.000 1.268 95 A HN 1.881 nan 8.150 nan 0.000 0.438 96 S N 1.655 117.355 115.700 -0.000 0.000 2.549 96 S HA 0.527 5.002 4.470 0.008 0.000 0.279 96 S C 1.051 175.634 174.600 -0.028 0.000 1.321 96 S CA 0.419 58.612 58.200 -0.012 0.000 1.054 96 S CB 0.347 63.543 63.200 -0.006 0.000 0.899 96 S HN 2.681 nan 8.310 nan 0.000 0.497 97 G N 3.680 112.461 108.800 -0.033 0.000 2.596 97 G HA2 -0.393 3.572 3.960 0.008 0.000 0.304 97 G HA3 -0.393 3.572 3.960 0.008 0.000 0.304 97 G C 0.412 175.264 174.900 -0.080 0.000 1.189 97 G CA 0.695 45.770 45.100 -0.041 0.000 0.986 97 G HN 0.958 nan 8.290 nan 0.000 0.548 98 N N 1.770 120.419 118.700 -0.086 0.000 2.279 98 N HA 0.192 4.936 4.740 0.008 0.000 0.226 98 N C 0.270 175.633 175.510 -0.244 0.000 1.126 98 N CA 0.049 52.999 53.050 -0.167 0.000 0.846 98 N CB -0.068 38.377 38.487 -0.070 0.000 1.050 98 N HN 0.446 nan 8.380 nan 0.000 0.502 99 N N -0.089 118.523 118.700 -0.147 0.000 2.467 99 N HA 0.147 4.892 4.740 0.008 0.000 0.262 99 N C -0.847 174.586 175.510 -0.127 0.000 1.234 99 N CA 0.393 53.416 53.050 -0.044 0.000 0.952 99 N CB 0.599 39.107 38.487 0.035 0.000 1.158 99 N HN 0.003 nan 8.380 nan 0.000 0.463 100 F N -0.319 119.759 119.950 0.213 0.000 2.522 100 F HA 0.453 4.987 4.527 0.012 0.000 0.324 100 F C 0.424 176.459 175.800 0.391 0.000 1.077 100 F CA -0.907 57.272 58.000 0.298 0.000 0.944 100 F CB 1.492 40.760 39.000 0.446 0.000 1.175 100 F HN 0.101 nan 8.300 nan 0.000 0.468 101 V N -1.284 118.971 119.914 0.568 0.000 2.864 101 V HA 0.579 4.704 4.120 0.008 0.000 0.314 101 V C -0.533 175.723 176.094 0.269 0.000 1.073 101 V CA -1.070 61.500 62.300 0.450 0.000 0.956 101 V CB 1.723 33.693 31.823 0.245 0.000 1.023 101 V HN 0.752 nan 8.190 nan 0.000 0.435 102 E N 0.802 121.066 120.200 0.108 0.000 2.354 102 E HA 0.316 4.670 4.350 0.008 0.000 0.269 102 E C -0.848 175.759 176.600 0.011 0.000 1.036 102 E CA -0.460 55.855 56.400 -0.142 0.000 0.876 102 E CB 1.229 30.792 29.700 -0.228 0.000 1.009 102 E HN 0.874 nan 8.360 nan 0.000 0.416 103 c N 3.592 122.200 118.600 0.013 0.000 2.499 103 c HA 0.154 4.729 4.570 0.008 0.000 0.386 103 c C 1.186 175.372 174.090 0.160 0.000 1.293 103 c CA -0.721 55.675 56.329 0.112 0.000 1.884 103 c CB -0.855 41.748 42.510 0.155 0.000 2.509 103 c HN 0.708 nan 8.230 nan 0.000 0.566 104 T N 0.000 114.624 114.554 0.117 0.000 3.816 104 T HA 0.000 4.355 4.350 0.008 0.000 0.228 104 T CA 0.000 62.145 62.100 0.075 0.000 1.349 104 T CB 0.000 68.897 68.868 0.048 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658