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 1w2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 I N 1.932 122.512 120.570 0.016 0.000 2.353 3 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 3 I C 0.374 176.523 176.117 0.054 0.000 0.992 3 I CA -0.347 60.975 61.300 0.037 0.000 1.268 3 I CB 0.656 38.677 38.000 0.035 0.000 1.387 3 I HN 0.828 nan 8.210 nan 0.000 0.478 4 V N 4.388 124.359 119.914 0.096 0.000 3.102 4 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 4 V C -0.560 175.660 176.094 0.210 0.000 1.135 4 V CA -1.078 61.325 62.300 0.171 0.000 1.022 4 V CB 2.669 34.622 31.823 0.217 0.000 1.056 4 V HN 0.858 nan 8.190 nan 0.000 0.436 5 R N 1.420 122.084 120.500 0.273 0.000 2.514 5 R HA 0.809 5.149 4.340 -0.000 0.000 0.296 5 R C -0.973 175.407 176.300 0.133 0.000 1.012 5 R CA -0.117 56.075 56.100 0.154 0.000 0.897 5 R CB 1.767 32.117 30.300 0.084 0.000 1.184 5 R HN 1.337 nan 8.270 nan 0.000 0.440 6 A N 3.887 126.656 122.820 -0.085 0.000 2.318 6 A HA 0.318 4.638 4.320 -0.000 0.000 0.324 6 A C -1.429 175.992 177.584 -0.271 0.000 1.170 6 A CA -0.613 51.161 52.037 -0.438 0.000 0.810 6 A CB 0.760 19.346 19.000 -0.689 0.000 1.198 6 A HN 0.919 nan 8.150 nan 0.000 0.484 7 H N 2.784 121.627 119.070 -0.378 0.000 2.595 7 H HA 0.571 5.127 4.556 -0.000 0.000 0.313 7 H C -1.459 173.699 175.328 -0.283 0.000 1.023 7 H CA -0.749 55.115 56.048 -0.307 0.000 1.218 7 H CB 0.577 30.216 29.762 -0.205 0.000 1.403 7 H HN 0.493 nan 8.280 nan 0.000 0.477 8 L N 5.137 126.341 121.223 -0.032 0.000 2.331 8 L HA 0.371 4.710 4.340 -0.000 0.000 0.275 8 L C -0.520 176.283 176.870 -0.112 0.000 1.022 8 L CA -0.616 54.156 54.840 -0.113 0.000 0.812 8 L CB 1.542 43.536 42.059 -0.109 0.000 1.257 8 L HN 0.577 nan 8.230 nan 0.000 0.435 9 K N 4.062 124.370 120.400 -0.155 0.000 2.345 9 K HA 0.628 4.948 4.320 -0.000 0.000 0.255 9 K C -1.151 175.238 176.600 -0.351 0.000 0.934 9 K CA -0.323 55.807 56.287 -0.262 0.000 0.801 9 K CB 2.309 34.702 32.500 -0.179 0.000 1.137 9 K HN 0.424 nan 8.250 nan 0.000 0.424 10 I N 3.239 123.474 120.570 -0.558 0.000 2.436 10 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 10 I C -0.917 174.806 176.117 -0.657 0.000 1.010 10 I CA -0.958 60.056 61.300 -0.477 0.000 1.098 10 I CB 1.054 38.773 38.000 -0.468 0.000 1.266 10 I HN 0.409 nan 8.210 nan 0.000 0.434 11 Y N 3.562 123.760 120.300 -0.170 0.000 2.524 11 Y HA 0.884 5.434 4.550 -0.000 0.000 0.344 11 Y C 0.743 176.586 175.900 -0.096 0.000 1.012 11 Y CA -0.433 57.595 58.100 -0.120 0.000 1.068 11 Y CB 2.221 40.629 38.460 -0.087 0.000 1.249 11 Y HN 0.768 nan 8.280 nan 0.000 0.468 12 G N 0.973 109.823 108.800 0.084 0.000 2.260 12 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.250 12 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.250 12 G C -1.502 173.416 174.900 0.031 0.000 1.340 12 G CA -1.257 43.874 45.100 0.051 0.000 1.056 12 G HN 0.512 nan 8.290 nan 0.000 0.471 13 R N 1.170 121.692 120.500 0.038 0.000 2.608 13 R HA 0.394 4.734 4.340 -0.000 0.000 0.277 13 R C 0.962 177.304 176.300 0.071 0.000 1.341 13 R CA 0.707 56.834 56.100 0.044 0.000 1.199 13 R CB -0.091 30.237 30.300 0.045 0.000 1.156 13 R HN 1.242 nan 8.270 nan 0.000 0.558 14 V N 0.171 120.107 119.914 0.037 0.000 3.382 14 V HA 0.328 4.448 4.120 -0.000 0.000 0.296 14 V C 0.134 176.251 176.094 0.038 0.000 1.529 14 V CA -0.319 62.003 62.300 0.037 0.000 1.048 14 V CB 0.267 31.938 31.823 -0.253 0.000 0.878 14 V HN 0.401 nan 8.190 nan 0.000 0.442 15 Q N 0.601 120.428 119.800 0.045 0.000 2.348 15 Q HA 0.657 4.997 4.340 -0.000 0.000 0.271 15 Q C 0.891 176.945 176.000 0.089 0.000 1.067 15 Q CA -0.412 55.427 55.803 0.060 0.000 0.839 15 Q CB 1.862 30.610 28.738 0.018 0.000 1.354 15 Q HN 0.624 nan 8.270 nan 0.000 0.447 16 G N 0.359 109.223 108.800 0.107 0.000 2.153 16 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 16 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 16 G C 0.410 175.381 174.900 0.118 0.000 0.994 16 G CA 0.660 45.824 45.100 0.105 0.000 0.698 16 G HN 0.763 nan 8.290 nan 0.000 0.521 17 V N -3.556 116.450 119.914 0.154 0.000 3.346 17 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 17 V C 1.630 177.825 176.094 0.169 0.000 1.457 17 V CA 0.952 63.339 62.300 0.144 0.000 1.069 17 V CB 0.110 32.018 31.823 0.142 0.000 0.944 17 V HN 2.137 nan 8.190 nan 0.000 0.449 18 G N 0.268 109.208 108.800 0.232 0.000 2.147 18 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 18 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 18 G C 0.258 175.351 174.900 0.321 0.000 1.005 18 G CA 0.565 45.843 45.100 0.298 0.000 0.713 18 G HN 0.541 nan 8.290 nan 0.000 0.515 19 F N 0.599 120.666 119.950 0.194 0.000 2.171 19 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 19 F C 2.733 178.670 175.800 0.228 0.000 1.090 19 F CA 2.151 60.276 58.000 0.208 0.000 1.293 19 F CB -0.091 38.978 39.000 0.116 0.000 1.013 19 F HN 0.274 nan 8.300 nan 0.000 0.486 20 R N -1.467 119.259 120.500 0.377 0.000 2.062 20 R HA -0.174 4.166 4.340 -0.000 0.000 0.229 20 R C 2.197 178.567 176.300 0.117 0.000 1.128 20 R CA 1.967 58.179 56.100 0.187 0.000 0.960 20 R CB -0.926 29.349 30.300 -0.042 0.000 0.855 20 R HN 0.328 nan 8.270 nan 0.000 0.432 21 W N 1.039 122.437 121.300 0.163 0.000 2.358 21 W HA -0.187 4.472 4.660 -0.000 0.000 0.303 21 W C 2.785 179.333 176.519 0.047 0.000 1.208 21 W CA 1.433 58.837 57.345 0.099 0.000 1.274 21 W CB -0.463 29.041 29.460 0.074 0.000 1.138 21 W HN 0.169 nan 8.180 nan 0.000 0.515 22 S N -0.167 115.708 115.700 0.292 0.000 2.383 22 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 22 S C 1.830 176.325 174.600 -0.174 0.000 1.026 22 S CA 1.301 59.569 58.200 0.113 0.000 0.981 22 S CB -0.837 62.496 63.200 0.222 0.000 0.818 22 S HN 0.354 nan 8.310 nan 0.000 0.472 23 M N 1.263 120.838 119.600 -0.041 0.000 2.117 23 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 23 M C 2.634 178.655 176.300 -0.465 0.000 1.065 23 M CA 1.914 57.025 55.300 -0.315 0.000 1.114 23 M CB -0.293 32.441 32.600 0.223 0.000 1.361 23 M HN 0.549 nan 8.290 nan 0.000 0.408 24 Q N 0.077 119.783 119.800 -0.157 0.000 2.084 24 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 24 Q C 1.993 177.879 176.000 -0.189 0.000 0.978 24 Q CA 1.641 57.376 55.803 -0.112 0.000 0.844 24 Q CB -0.047 28.799 28.738 0.181 0.000 0.898 24 Q HN 0.531 nan 8.270 nan 0.000 0.426 25 R N -0.016 120.403 120.500 -0.135 0.000 2.081 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 25 R C 2.230 178.358 176.300 -0.287 0.000 1.131 25 R CA 1.570 57.583 56.100 -0.145 0.000 0.960 25 R CB -0.162 30.086 30.300 -0.087 0.000 0.856 25 R HN 0.262 nan 8.270 nan 0.000 0.436 26 E N 0.630 120.530 120.200 -0.501 0.000 2.106 26 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 26 E C 1.799 178.104 176.600 -0.492 0.000 0.984 26 E CA 1.355 57.387 56.400 -0.613 0.000 0.806 26 E CB -0.087 28.912 29.700 -1.170 0.000 0.750 26 E HN 0.331 nan 8.360 nan 0.000 0.458 27 A N 0.657 123.119 122.820 -0.597 0.000 1.902 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 27 A C 2.173 179.590 177.584 -0.278 0.000 1.181 27 A CA 1.737 53.444 52.037 -0.550 0.000 0.623 27 A CB -0.464 17.835 19.000 -1.169 0.000 0.818 27 A HN 0.179 nan 8.150 nan 0.000 0.443 28 R N -0.541 119.831 120.500 -0.214 0.000 2.092 28 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 28 R C 2.367 178.613 176.300 -0.090 0.000 1.119 28 R CA 1.552 57.598 56.100 -0.090 0.000 0.970 28 R CB -0.277 29.996 30.300 -0.044 0.000 0.864 28 R HN 0.633 nan 8.270 nan 0.000 0.440 29 K N 1.101 121.425 120.400 -0.128 0.000 2.063 29 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 29 K C 1.686 178.232 176.600 -0.091 0.000 1.048 29 K CA 1.310 57.533 56.287 -0.106 0.000 0.928 29 K CB 0.014 32.434 32.500 -0.133 0.000 0.713 29 K HN 0.154 nan 8.250 nan 0.000 0.442 30 L N -0.391 120.762 121.223 -0.117 0.000 2.558 30 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 30 L C 0.926 177.766 176.870 -0.050 0.000 1.128 30 L CA 0.403 55.193 54.840 -0.083 0.000 0.868 30 L CB 0.262 42.260 42.059 -0.101 0.000 1.006 30 L HN 0.565 nan 8.230 nan 0.000 0.454 31 G N 0.788 109.560 108.800 -0.047 0.000 2.198 31 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 31 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 31 G C -0.060 174.844 174.900 0.006 0.000 1.042 31 G CA 0.051 45.144 45.100 -0.012 0.000 0.791 31 G HN 0.103 nan 8.290 nan 0.000 0.502 32 V N 0.988 120.898 119.914 -0.007 0.000 2.472 32 V HA 0.501 4.621 4.120 -0.000 0.000 0.290 32 V C 0.284 176.470 176.094 0.152 0.000 1.037 32 V CA -1.109 61.215 62.300 0.041 0.000 0.908 32 V CB 1.638 33.454 31.823 -0.012 0.000 0.985 32 V HN 0.391 nan 8.190 nan 0.000 0.454 33 N N 2.310 121.117 118.700 0.178 0.000 2.459 33 N HA 0.835 5.575 4.740 -0.000 0.000 0.288 33 N C 0.311 175.933 175.510 0.187 0.000 1.186 33 N CA 0.460 53.635 53.050 0.208 0.000 0.917 33 N CB 2.178 40.724 38.487 0.098 0.000 1.219 33 N HN 0.991 nan 8.380 nan 0.000 0.525 34 G N -0.554 108.232 108.800 -0.025 0.000 2.240 34 G HA2 0.065 4.025 3.960 -0.000 0.000 0.199 34 G HA3 0.065 4.025 3.960 -0.000 0.000 0.199 34 G C -2.072 172.363 174.900 -0.775 0.000 1.342 34 G CA -0.437 44.460 45.100 -0.338 0.000 1.145 34 G HN 0.612 nan 8.290 nan 0.000 0.477 35 W N -1.783 118.892 121.300 -1.043 0.000 3.005 35 W HA 0.761 5.421 4.660 0.000 0.000 0.343 35 W C -1.759 174.406 176.519 -0.590 0.000 1.243 35 W CA -0.546 56.218 57.345 -0.969 0.000 1.186 35 W CB 1.049 30.223 29.460 -0.477 0.000 1.453 35 W HN 1.207 nan 8.180 nan 0.000 0.575 36 V N 2.337 122.323 119.914 0.120 0.000 2.971 36 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 36 V C -0.943 175.295 176.094 0.239 0.000 1.130 36 V CA -0.867 61.584 62.300 0.251 0.000 0.964 36 V CB 2.275 34.288 31.823 0.316 0.000 1.029 36 V HN 0.792 nan 8.190 nan 0.000 0.427 37 R N 3.293 123.918 120.500 0.209 0.000 2.710 37 R HA 0.511 4.851 4.340 -0.000 0.000 0.270 37 R C -1.318 174.997 176.300 0.026 0.000 1.021 37 R CA -0.844 55.302 56.100 0.078 0.000 0.889 37 R CB 1.542 31.863 30.300 0.034 0.000 1.243 37 R HN 0.665 nan 8.270 nan 0.000 0.464 38 N N 1.028 119.719 118.700 -0.016 0.000 2.529 38 N HA 0.301 5.041 4.740 -0.000 0.000 0.278 38 N C -0.726 174.763 175.510 -0.035 0.000 1.146 38 N CA -0.471 52.556 53.050 -0.038 0.000 0.980 38 N CB 1.083 39.553 38.487 -0.029 0.000 1.124 38 N HN 0.227 nan 8.380 nan 0.000 0.458 39 L N 2.878 124.070 121.223 -0.051 0.000 2.334 39 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 39 L C -1.377 175.475 176.870 -0.031 0.000 1.020 39 L CA -1.879 52.939 54.840 -0.037 0.000 0.812 39 L CB 1.868 43.901 42.059 -0.043 0.000 1.264 39 L HN 0.434 nan 8.230 nan 0.000 0.439 40 P HA -0.127 nan 4.420 nan 0.000 0.230 40 P C 0.428 177.727 177.300 -0.003 0.000 1.158 40 P CA 0.787 63.881 63.100 -0.010 0.000 0.769 40 P CB -0.041 31.655 31.700 -0.007 0.000 0.807 41 D N -1.104 119.296 120.400 0.001 0.000 2.349 41 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 41 D C 1.438 177.748 176.300 0.017 0.000 1.029 41 D CA 0.542 54.553 54.000 0.019 0.000 0.879 41 D CB -0.887 39.940 40.800 0.045 0.000 0.906 41 D HN 0.238 nan 8.370 nan 0.000 0.528 42 G N -0.085 108.708 108.800 -0.013 0.000 2.175 42 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 42 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 42 G C 0.399 175.251 174.900 -0.079 0.000 0.982 42 G CA 0.402 45.488 45.100 -0.023 0.000 0.641 42 G HN 0.821 nan 8.290 nan 0.000 0.527 43 S N -1.044 114.572 115.700 -0.139 0.000 2.707 43 S HA 0.806 5.276 4.470 -0.000 0.000 0.276 43 S C -0.022 174.398 174.600 -0.300 0.000 1.179 43 S CA -0.270 57.730 58.200 -0.334 0.000 0.992 43 S CB 2.635 65.467 63.200 -0.613 0.000 1.030 43 S HN 0.998 nan 8.310 nan 0.000 0.554 44 V N 1.185 120.854 119.914 -0.409 0.000 2.495 44 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 44 V C -0.111 175.828 176.094 -0.259 0.000 1.031 44 V CA -0.620 61.487 62.300 -0.322 0.000 0.871 44 V CB 1.338 32.861 31.823 -0.501 0.000 0.988 44 V HN 1.007 nan 8.190 nan 0.000 0.432 45 E N 2.901 123.047 120.200 -0.090 0.000 2.195 45 E HA 0.810 5.160 4.350 -0.000 0.000 0.271 45 E C -0.841 175.769 176.600 0.017 0.000 0.923 45 E CA -0.542 55.861 56.400 0.005 0.000 0.790 45 E CB 1.994 31.796 29.700 0.169 0.000 1.155 45 E HN 0.893 nan 8.360 nan 0.000 0.402 46 A N 2.842 125.570 122.820 -0.154 0.000 2.594 46 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 46 A C -1.629 175.519 177.584 -0.726 0.000 1.071 46 A CA -0.609 51.195 52.037 -0.389 0.000 0.685 46 A CB 1.906 20.870 19.000 -0.061 0.000 1.285 46 A HN 0.376 nan 8.150 nan 0.000 0.405 47 V N 1.906 121.117 119.914 -1.172 0.000 2.448 47 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 47 V C -0.768 175.052 176.094 -0.456 0.000 1.025 47 V CA -0.271 61.455 62.300 -0.955 0.000 0.859 47 V CB 1.296 32.270 31.823 -1.416 0.000 0.988 47 V HN 0.693 nan 8.190 nan 0.000 0.431 48 L N 4.803 125.905 121.223 -0.202 0.000 2.349 48 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 48 L C -0.456 176.417 176.870 0.004 0.000 0.996 48 L CA -0.333 54.510 54.840 0.006 0.000 0.825 48 L CB 1.972 44.050 42.059 0.031 0.000 1.243 48 L HN 0.634 nan 8.230 nan 0.000 0.412 49 E N 2.159 122.388 120.200 0.048 0.000 2.275 49 E HA 0.763 5.113 4.350 -0.000 0.000 0.270 49 E C -0.576 176.067 176.600 0.071 0.000 0.882 49 E CA -0.407 56.025 56.400 0.054 0.000 0.758 49 E CB 2.589 32.303 29.700 0.025 0.000 1.195 49 E HN 0.766 nan 8.360 nan 0.000 0.419 50 G N 3.211 112.056 108.800 0.076 0.000 2.351 50 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.279 50 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.279 50 G C -1.334 173.605 174.900 0.065 0.000 1.297 50 G CA -0.550 44.587 45.100 0.063 0.000 0.886 50 G HN 0.662 nan 8.290 nan 0.000 0.493 51 D N -0.233 120.196 120.400 0.048 0.000 2.488 51 D HA 0.170 4.810 4.640 -0.000 0.000 0.238 51 D C 1.395 177.729 176.300 0.056 0.000 1.138 51 D CA 0.819 54.843 54.000 0.042 0.000 0.873 51 D CB 1.023 41.840 40.800 0.028 0.000 1.183 51 D HN 0.577 nan 8.370 nan 0.000 0.458 52 E N 2.407 122.636 120.200 0.048 0.000 2.085 52 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 52 E C 1.490 178.129 176.600 0.065 0.000 0.994 52 E CA 1.288 57.724 56.400 0.058 0.000 0.801 52 E CB 0.079 29.779 29.700 0.001 0.000 0.743 52 E HN 0.746 nan 8.360 nan 0.000 0.453 53 E N 0.052 120.276 120.200 0.041 0.000 2.110 53 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 53 E C 2.163 178.792 176.600 0.048 0.000 0.988 53 E CA 1.042 57.465 56.400 0.039 0.000 0.804 53 E CB 0.105 29.819 29.700 0.023 0.000 0.745 53 E HN 0.193 nan 8.360 nan 0.000 0.458 54 R N -0.211 120.315 120.500 0.043 0.000 2.073 54 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 54 R C 2.474 178.805 176.300 0.052 0.000 1.120 54 R CA 1.178 57.298 56.100 0.033 0.000 0.967 54 R CB -0.225 30.086 30.300 0.019 0.000 0.862 54 R HN 0.076 nan 8.270 nan 0.000 0.436 55 V N 1.605 121.570 119.914 0.084 0.000 2.295 55 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 55 V C 2.000 178.182 176.094 0.147 0.000 1.049 55 V CA 1.908 64.280 62.300 0.119 0.000 1.024 55 V CB -0.437 31.494 31.823 0.180 0.000 0.648 55 V HN 0.349 nan 8.190 nan 0.000 0.447 56 E N 0.170 120.470 120.200 0.167 0.000 2.110 56 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 56 E C 2.322 178.999 176.600 0.128 0.000 0.988 56 E CA 1.283 57.786 56.400 0.171 0.000 0.804 56 E CB -0.364 29.422 29.700 0.143 0.000 0.745 56 E HN 0.611 nan 8.360 nan 0.000 0.458 57 A N 1.114 123.992 122.820 0.097 0.000 1.908 57 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 57 A C 2.156 179.820 177.584 0.133 0.000 1.181 57 A CA 1.193 53.284 52.037 0.090 0.000 0.627 57 A CB -0.489 18.542 19.000 0.052 0.000 0.818 57 A HN 0.227 nan 8.150 nan 0.000 0.445 58 L N -0.226 121.062 121.223 0.108 0.000 2.109 58 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 58 L C 2.201 179.228 176.870 0.262 0.000 1.086 58 L CA 1.393 56.315 54.840 0.135 0.000 0.760 58 L CB -0.399 41.659 42.059 -0.001 0.000 0.910 58 L HN 0.431 nan 8.230 nan 0.000 0.437 59 I N -0.554 120.141 120.570 0.208 0.000 2.163 59 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 59 I C 2.439 178.762 176.117 0.343 0.000 1.085 59 I CA 1.479 62.927 61.300 0.246 0.000 1.347 59 I CB -1.095 37.021 38.000 0.194 0.000 1.044 59 I HN 0.419 nan 8.210 nan 0.000 0.408 60 G N -0.086 108.849 108.800 0.226 0.000 2.418 60 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 60 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 60 G C 1.428 176.455 174.900 0.212 0.000 1.158 60 G CA 0.589 45.770 45.100 0.134 0.000 0.771 60 G HN 0.566 nan 8.290 nan 0.000 0.545 61 W N 1.885 123.232 121.300 0.079 0.000 2.342 61 W HA -0.014 4.646 4.660 -0.000 0.000 0.297 61 W C 2.548 179.118 176.519 0.085 0.000 1.213 61 W CA 2.142 59.514 57.345 0.046 0.000 1.251 61 W CB -0.056 29.400 29.460 -0.007 0.000 1.136 61 W HN 0.223 nan 8.180 nan 0.000 0.526 62 A N -0.936 122.023 122.820 0.231 0.000 2.172 62 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 62 A C 1.259 178.839 177.584 -0.007 0.000 1.154 62 A CA 1.661 53.746 52.037 0.081 0.000 0.701 62 A CB -1.082 18.131 19.000 0.355 0.000 0.789 62 A HN 0.546 nan 8.150 nan 0.000 0.465 63 H N -1.923 117.102 119.070 -0.077 0.000 2.529 63 H HA 0.049 4.604 4.556 -0.000 0.000 0.277 63 H C 2.063 177.309 175.328 -0.137 0.000 0.999 63 H CA 1.545 57.558 56.048 -0.058 0.000 1.256 63 H CB 0.194 29.944 29.762 -0.020 0.000 1.402 63 H HN 0.575 nan 8.280 nan 0.000 0.566 64 Q N 0.038 119.714 119.800 -0.207 0.000 2.274 64 Q HA 0.214 4.554 4.340 -0.000 0.000 0.198 64 Q C 1.007 176.696 176.000 -0.519 0.000 0.955 64 Q CA 0.871 56.487 55.803 -0.313 0.000 0.859 64 Q CB 0.364 28.897 28.738 -0.342 0.000 0.956 64 Q HN 0.424 nan 8.270 nan 0.000 0.516 65 G N 0.609 108.733 108.800 -1.126 0.000 2.750 65 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.228 65 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.228 65 G C -2.369 172.005 174.900 -0.876 0.000 1.367 65 G CA -0.314 43.859 45.100 -1.545 0.000 0.871 65 G HN 0.384 nan 8.290 nan 0.000 0.560 66 P HA 0.241 nan 4.420 nan 0.000 0.272 66 P C -1.913 175.314 177.300 -0.121 0.000 1.240 66 P CA -0.735 62.280 63.100 -0.140 0.000 0.791 66 P CB 0.271 31.946 31.700 -0.043 0.000 0.978 67 P HA -0.119 nan 4.420 nan 0.000 0.217 67 P C 1.390 178.675 177.300 -0.025 0.000 1.151 67 P CA 1.474 64.555 63.100 -0.032 0.000 0.849 67 P CB -0.067 31.630 31.700 -0.004 0.000 0.787 68 L N -2.285 118.934 121.223 -0.006 0.000 2.591 68 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 68 L C 1.116 178.001 176.870 0.025 0.000 1.133 68 L CA -0.104 54.744 54.840 0.013 0.000 0.880 68 L CB -1.788 40.289 42.059 0.029 0.000 1.033 68 L HN -0.135 nan 8.230 nan 0.000 0.450 69 A N 0.845 123.673 122.820 0.012 0.000 2.445 69 A HA 0.353 4.673 4.320 -0.000 0.000 0.242 69 A C 0.382 177.986 177.584 0.033 0.000 1.075 69 A CA -0.034 52.040 52.037 0.061 0.000 0.777 69 A CB 0.150 19.192 19.000 0.070 0.000 1.013 69 A HN 0.354 nan 8.150 nan 0.000 0.493 70 R N 1.795 122.329 120.500 0.058 0.000 2.487 70 R HA 0.370 4.710 4.340 -0.000 0.000 0.288 70 R C -1.430 174.897 176.300 0.045 0.000 1.394 70 R CA -0.446 55.675 56.100 0.035 0.000 1.155 70 R CB 1.497 31.814 30.300 0.028 0.000 1.156 70 R HN 0.484 nan 8.270 nan 0.000 0.553 71 V N 2.176 122.116 119.914 0.044 0.000 2.583 71 V HA 0.075 4.195 4.120 -0.000 0.000 0.287 71 V C 1.472 177.583 176.094 0.028 0.000 1.051 71 V CA 0.306 62.627 62.300 0.035 0.000 1.010 71 V CB 1.460 33.296 31.823 0.022 0.000 0.988 71 V HN 0.830 nan 8.190 nan 0.000 0.478 72 T N 1.737 116.312 114.554 0.034 0.000 2.978 72 T HA 0.249 4.599 4.350 -0.000 0.000 0.248 72 T C 0.491 175.211 174.700 0.033 0.000 1.018 72 T CA -0.098 62.022 62.100 0.034 0.000 1.026 72 T CB 0.238 69.124 68.868 0.030 0.000 1.032 72 T HN 0.736 nan 8.240 nan 0.000 0.485 73 R N -0.423 120.104 120.500 0.045 0.000 2.664 73 R HA 0.683 5.023 4.340 -0.000 0.000 0.266 73 R C -2.563 173.761 176.300 0.041 0.000 1.046 73 R CA -0.913 55.211 56.100 0.039 0.000 0.885 73 R CB 1.474 31.779 30.300 0.009 0.000 1.254 73 R HN 0.017 nan 8.270 nan 0.000 0.465 74 V N 1.316 121.214 119.914 -0.028 0.000 2.709 74 V HA 0.455 4.575 4.120 -0.000 0.000 0.308 74 V C -0.801 175.307 176.094 0.024 0.000 1.062 74 V CA -0.776 61.474 62.300 -0.083 0.000 0.901 74 V CB 2.055 33.630 31.823 -0.414 0.000 1.003 74 V HN 0.804 nan 8.190 nan 0.000 0.425 75 E N 2.516 122.736 120.200 0.033 0.000 2.199 75 E HA 0.674 5.024 4.350 -0.000 0.000 0.265 75 E C -1.491 175.066 176.600 -0.072 0.000 0.882 75 E CA -0.586 55.822 56.400 0.012 0.000 0.759 75 E CB 2.677 32.408 29.700 0.052 0.000 1.148 75 E HN 0.415 nan 8.360 nan 0.000 0.412 76 V N 3.296 123.147 119.914 -0.106 0.000 2.495 76 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 76 V C -0.329 175.593 176.094 -0.286 0.000 1.031 76 V CA -0.780 61.359 62.300 -0.268 0.000 0.871 76 V CB 1.764 33.353 31.823 -0.391 0.000 0.988 76 V HN 0.531 nan 8.190 nan 0.000 0.432 77 K N 3.826 124.032 120.400 -0.323 0.000 2.323 77 K HA 0.424 4.744 4.320 -0.000 0.000 0.259 77 K C -1.502 174.946 176.600 -0.254 0.000 0.947 77 K CA -0.561 55.607 56.287 -0.199 0.000 0.819 77 K CB 1.150 33.574 32.500 -0.125 0.000 1.109 77 K HN 0.615 nan 8.250 nan 0.000 0.429 78 W N 2.957 124.281 121.300 0.041 0.000 2.315 78 W HA 0.287 4.947 4.660 0.000 0.000 0.316 78 W C 0.173 176.719 176.519 0.044 0.000 1.211 78 W CA -0.258 57.112 57.345 0.041 0.000 1.201 78 W CB 0.967 30.445 29.460 0.031 0.000 1.184 78 W HN 0.489 nan 8.180 nan 0.000 0.544 79 E N 0.558 120.915 120.200 0.261 0.000 2.433 79 E HA 0.162 4.512 4.350 -0.000 0.000 0.273 79 E C -1.251 175.436 176.600 0.144 0.000 0.950 79 E CA -1.341 55.156 56.400 0.161 0.000 0.796 79 E CB 1.952 31.719 29.700 0.111 0.000 1.330 79 E HN 0.364 nan 8.360 nan 0.000 0.455 80 Q N 1.820 121.680 119.800 0.101 0.000 2.296 80 Q HA 0.200 4.540 4.340 -0.000 0.000 0.262 80 Q C -2.329 173.711 176.000 0.067 0.000 0.981 80 Q CA -1.784 54.066 55.803 0.079 0.000 0.905 80 Q CB 0.555 29.329 28.738 0.061 0.000 1.186 80 Q HN 0.054 nan 8.270 nan 0.000 0.399 81 P HA -0.068 nan 4.420 nan 0.000 0.264 81 P C -0.596 176.727 177.300 0.040 0.000 1.183 81 P CA 0.323 63.454 63.100 0.051 0.000 0.763 81 P CB 0.563 32.293 31.700 0.051 0.000 0.807 82 K N 1.991 122.411 120.400 0.034 0.000 2.374 82 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 82 K C 0.958 177.576 176.600 0.029 0.000 1.040 82 K CA 0.353 56.660 56.287 0.032 0.000 1.085 82 K CB 0.281 32.803 32.500 0.036 0.000 0.873 82 K HN 0.799 nan 8.250 nan 0.000 0.539 83 G N 2.752 111.569 108.800 0.029 0.000 2.212 83 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.255 83 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.255 83 G C -0.326 174.591 174.900 0.028 0.000 1.062 83 G CA -0.222 44.894 45.100 0.027 0.000 0.815 83 G HN 0.162 nan 8.290 nan 0.000 0.497 84 E N 0.005 120.224 120.200 0.031 0.000 2.442 84 E HA 0.221 4.571 4.350 -0.000 0.000 0.262 84 E C 0.497 177.118 176.600 0.035 0.000 1.004 84 E CA 0.449 56.870 56.400 0.034 0.000 0.928 84 E CB 1.121 30.836 29.700 0.025 0.000 0.937 84 E HN 0.579 nan 8.360 nan 0.000 0.446 85 K N 1.021 121.441 120.400 0.033 0.000 2.463 85 K HA 0.452 4.772 4.320 -0.000 0.000 0.255 85 K C -0.137 176.488 176.600 0.041 0.000 0.942 85 K CA 0.049 56.357 56.287 0.035 0.000 0.814 85 K CB 1.206 33.721 32.500 0.025 0.000 1.122 85 K HN 0.649 nan 8.250 nan 0.000 0.425 86 G N 2.689 111.526 108.800 0.062 0.000 2.860 86 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.553 86 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.553 86 G C -1.392 173.583 174.900 0.126 0.000 1.439 86 G CA -0.449 44.704 45.100 0.089 0.000 0.879 86 G HN 0.540 nan 8.290 nan 0.000 0.545 87 F N 1.370 121.332 119.950 0.021 0.000 2.460 87 F HA 0.738 5.265 4.527 -0.000 0.000 0.341 87 F C 0.665 176.483 175.800 0.030 0.000 1.130 87 F CA -0.876 57.139 58.000 0.024 0.000 0.962 87 F CB 1.212 40.208 39.000 -0.005 0.000 1.171 87 F HN 0.587 nan 8.300 nan 0.000 0.436 88 R N 5.862 126.232 120.500 -0.217 0.000 2.711 88 R HA 0.627 4.967 4.340 -0.000 0.000 0.284 88 R C -1.078 175.155 176.300 -0.111 0.000 0.968 88 R CA -1.040 55.006 56.100 -0.090 0.000 0.924 88 R CB 2.291 32.538 30.300 -0.089 0.000 1.162 88 R HN 0.580 nan 8.270 nan 0.000 0.465 89 I N 2.807 123.318 120.570 -0.098 0.000 2.325 89 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 89 I C 1.080 177.109 176.117 -0.147 0.000 1.019 89 I CA -0.271 60.947 61.300 -0.137 0.000 1.302 89 I CB 1.431 39.245 38.000 -0.311 0.000 1.401 89 I HN 0.520 nan 8.210 nan 0.000 0.485 90 V N 2.323 122.156 119.914 -0.135 0.000 3.346 90 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 90 V C 0.447 176.426 176.094 -0.190 0.000 1.457 90 V CA 0.213 62.391 62.300 -0.203 0.000 1.069 90 V CB -0.071 31.535 31.823 -0.360 0.000 0.944 90 V HN 0.872 nan 8.190 nan 0.000 0.449 91 G N 0.000 108.720 108.800 -0.134 0.000 5.446 91 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 91 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 91 G CA 0.000 45.035 45.100 -0.107 0.000 0.502 91 G HN 0.000 nan 8.290 nan 0.000 0.925