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 1d3b_1_H DATA FIRST_RESID 3 DATA SEQUENCE VGKSSKMLQH IDYRMRCILQ DGRIFIGTFK AFDKHMNLIL CDCDEFRKIK DATA SEQUENCE PKNSKQAERE EKRVLGLVLL RGENLVSMTV EGPPPK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.065 176.094 -0.048 0.000 1.182 3 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 3 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 4 G N 4.710 113.488 108.800 -0.037 0.000 2.367 4 G HA2 -0.256 3.704 3.960 0.000 0.000 0.295 4 G HA3 -0.256 3.704 3.960 0.000 0.000 0.295 4 G C 0.151 175.028 174.900 -0.038 0.000 1.019 4 G CA 0.768 45.849 45.100 -0.032 0.000 1.224 4 G HN 1.185 nan 8.290 nan 0.000 0.510 5 K N 0.190 120.577 120.400 -0.022 0.000 2.620 5 K HA 0.046 4.367 4.320 0.000 0.000 0.278 5 K C 1.684 178.270 176.600 -0.023 0.000 0.967 5 K CA 0.664 56.944 56.287 -0.012 0.000 1.017 5 K CB 0.276 32.775 32.500 -0.003 0.000 0.853 5 K HN 0.391 nan 8.250 nan 0.000 0.504 6 S N 1.268 116.974 115.700 0.009 0.000 2.547 6 S HA -0.116 4.354 4.470 0.000 0.000 0.255 6 S C -0.096 174.539 174.600 0.058 0.000 0.977 6 S CA 0.559 58.792 58.200 0.055 0.000 0.960 6 S CB -0.250 63.017 63.200 0.112 0.000 0.746 6 S HN 0.516 nan 8.310 nan 0.000 0.532 7 S N 2.177 117.883 115.700 0.010 0.000 2.481 7 S HA 0.250 4.720 4.470 0.000 0.000 0.276 7 S C 0.165 174.753 174.600 -0.020 0.000 1.247 7 S CA -0.554 57.653 58.200 0.012 0.000 1.053 7 S CB 0.672 63.870 63.200 -0.002 0.000 0.925 7 S HN 0.523 nan 8.310 nan 0.000 0.491 8 K N 1.728 122.142 120.400 0.023 0.000 3.679 8 K HA -0.247 4.073 4.320 0.000 0.000 0.274 8 K C 0.603 177.139 176.600 -0.107 0.000 0.839 8 K CA 0.362 56.649 56.287 0.001 0.000 0.663 8 K CB -1.205 31.284 32.500 -0.018 0.000 1.638 8 K HN 0.654 nan 8.250 nan 0.000 0.443 9 M N 0.557 120.037 119.600 -0.201 0.000 2.562 9 M HA -0.018 4.462 4.480 0.000 0.000 0.257 9 M C 1.436 177.566 176.300 -0.284 0.000 1.099 9 M CA 0.834 55.907 55.300 -0.379 0.000 1.099 9 M CB 0.138 32.278 32.600 -0.767 0.000 1.427 9 M HN 0.494 nan 8.290 nan 0.000 0.489 10 L N 0.953 122.097 121.223 -0.132 0.000 2.353 10 L HA -0.213 4.127 4.340 0.000 0.000 0.220 10 L C 2.337 179.189 176.870 -0.029 0.000 1.133 10 L CA 1.777 56.657 54.840 0.067 0.000 0.798 10 L CB -0.553 41.608 42.059 0.169 0.000 0.922 10 L HN 0.554 nan 8.230 nan 0.000 0.445 11 Q N -2.277 117.425 119.800 -0.164 0.000 2.226 11 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 11 Q C 1.119 176.968 176.000 -0.251 0.000 0.975 11 Q CA 1.720 57.371 55.803 -0.253 0.000 0.866 11 Q CB -0.506 27.996 28.738 -0.393 0.000 0.915 11 Q HN 0.547 nan 8.270 nan 0.000 0.440 12 H N 0.019 119.103 119.070 0.023 0.000 2.551 12 H HA 0.248 4.804 4.556 0.000 0.000 0.271 12 H C 0.278 175.806 175.328 0.332 0.000 0.984 12 H CA -0.411 55.695 56.048 0.097 0.000 1.164 12 H CB 0.406 30.278 29.762 0.183 0.000 1.437 12 H HN 0.191 nan 8.280 nan 0.000 0.550 13 I N 2.445 123.123 120.570 0.180 0.000 2.752 13 I HA -0.172 3.998 4.170 0.000 0.000 0.289 13 I C 0.775 176.996 176.117 0.173 0.000 1.197 13 I CA 1.008 62.280 61.300 -0.047 0.000 1.432 13 I CB 0.361 38.293 38.000 -0.114 0.000 1.359 13 I HN 0.309 nan 8.210 nan 0.000 0.571 14 D N 3.370 123.849 120.400 0.131 0.000 2.330 14 D HA -0.234 4.406 4.640 0.000 0.000 0.168 14 D C -0.162 176.199 176.300 0.103 0.000 0.992 14 D CA 1.136 55.193 54.000 0.095 0.000 1.025 14 D CB -0.967 39.843 40.800 0.016 0.000 1.089 14 D HN 0.483 nan 8.370 nan 0.000 0.487 15 Y N 0.782 121.175 120.300 0.155 0.000 2.298 15 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 15 Y C 1.556 177.543 175.900 0.146 0.000 1.293 15 Y CA 0.047 58.233 58.100 0.142 0.000 1.388 15 Y CB 0.597 39.156 38.460 0.165 0.000 1.309 15 Y HN -0.315 nan 8.280 nan 0.000 0.544 16 R N 2.708 123.351 120.500 0.238 0.000 2.296 16 R HA 0.238 4.578 4.340 0.000 0.000 0.323 16 R C -0.875 175.515 176.300 0.150 0.000 1.067 16 R CA 0.009 56.209 56.100 0.166 0.000 0.946 16 R CB 0.260 30.623 30.300 0.106 0.000 0.991 16 R HN 0.555 nan 8.270 nan 0.000 0.448 17 M N 2.332 121.997 119.600 0.108 0.000 2.535 17 M HA 0.383 4.863 4.480 0.000 0.000 0.314 17 M C 0.045 176.337 176.300 -0.014 0.000 1.153 17 M CA -0.835 54.461 55.300 -0.008 0.000 0.924 17 M CB 2.038 34.561 32.600 -0.129 0.000 1.710 17 M HN 0.310 nan 8.290 nan 0.000 0.451 18 R N 1.391 121.859 120.500 -0.053 0.000 2.198 18 R HA 0.514 4.854 4.340 0.000 0.000 0.339 18 R C -1.532 174.746 176.300 -0.038 0.000 1.020 18 R CA -0.178 55.907 56.100 -0.025 0.000 0.864 18 R CB 0.363 30.633 30.300 -0.050 0.000 1.105 18 R HN 0.799 nan 8.270 nan 0.000 0.463 19 C N 7.177 126.494 119.300 0.029 0.000 2.251 19 C HA 0.478 4.938 4.460 0.000 0.000 0.323 19 C C 0.174 175.232 174.990 0.113 0.000 1.241 19 C CA -0.909 58.120 59.018 0.018 0.000 1.601 19 C CB -0.418 27.318 27.740 -0.007 0.000 2.251 19 C HN 0.725 nan 8.230 nan 0.000 0.488 20 I N 4.258 124.861 120.570 0.056 0.000 2.354 20 I HA 0.351 4.521 4.170 0.000 0.000 0.292 20 I C 0.147 176.309 176.117 0.075 0.000 0.989 20 I CA -0.252 61.101 61.300 0.089 0.000 1.188 20 I CB 0.835 38.858 38.000 0.038 0.000 1.342 20 I HN 0.460 nan 8.210 nan 0.000 0.457 21 L N 4.764 126.062 121.223 0.124 0.000 2.468 21 L HA 0.170 4.510 4.340 0.000 0.000 0.254 21 L C 1.620 178.524 176.870 0.057 0.000 1.171 21 L CA -0.134 54.756 54.840 0.083 0.000 0.809 21 L CB 0.460 42.596 42.059 0.128 0.000 1.155 21 L HN 0.712 nan 8.230 nan 0.000 0.473 22 Q N 0.547 120.370 119.800 0.038 0.000 2.234 22 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 22 Q C 0.914 176.933 176.000 0.031 0.000 0.980 22 Q CA 1.920 57.739 55.803 0.028 0.000 0.869 22 Q CB 0.133 28.883 28.738 0.021 0.000 0.912 22 Q HN 0.798 nan 8.270 nan 0.000 0.436 23 D N -2.257 118.168 120.400 0.042 0.000 2.340 23 D HA 0.079 4.719 4.640 0.000 0.000 0.220 23 D C 1.047 177.372 176.300 0.041 0.000 1.039 23 D CA 0.809 54.833 54.000 0.039 0.000 0.866 23 D CB 0.171 40.997 40.800 0.043 0.000 0.913 23 D HN 0.370 nan 8.370 nan 0.000 0.523 24 G N 0.377 109.206 108.800 0.048 0.000 2.175 24 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 24 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 24 G C 0.295 175.230 174.900 0.057 0.000 0.982 24 G CA -0.158 44.968 45.100 0.044 0.000 0.641 24 G HN 0.445 nan 8.290 nan 0.000 0.527 25 R N -0.096 120.455 120.500 0.084 0.000 2.585 25 R HA 0.447 4.787 4.340 0.000 0.000 0.275 25 R C 0.218 176.583 176.300 0.107 0.000 1.018 25 R CA 0.406 56.551 56.100 0.075 0.000 1.072 25 R CB 0.363 30.758 30.300 0.158 0.000 0.953 25 R HN 0.347 nan 8.270 nan 0.000 0.419 26 I N 3.966 124.543 120.570 0.011 0.000 2.382 26 I HA 0.226 4.396 4.170 0.000 0.000 0.286 26 I C -0.750 175.370 176.117 0.005 0.000 1.002 26 I CA -0.409 60.938 61.300 0.078 0.000 1.135 26 I CB 0.942 38.983 38.000 0.067 0.000 1.288 26 I HN 0.344 nan 8.210 nan 0.000 0.448 27 F N 6.985 126.992 119.950 0.095 0.000 2.404 27 F HA 0.526 5.053 4.527 0.000 0.000 0.354 27 F C 0.146 176.006 175.800 0.100 0.000 1.122 27 F CA -0.452 57.608 58.000 0.100 0.000 1.080 27 F CB 1.019 40.049 39.000 0.049 0.000 1.131 27 F HN 0.203 nan 8.300 nan 0.000 0.471 28 I N 3.064 123.794 120.570 0.267 0.000 2.389 28 I HA 0.725 4.895 4.170 0.000 0.000 0.288 28 I C 0.241 176.475 176.117 0.195 0.000 0.999 28 I CA -0.225 61.195 61.300 0.200 0.000 1.129 28 I CB 1.486 39.590 38.000 0.174 0.000 1.288 28 I HN 0.706 nan 8.210 nan 0.000 0.444 29 G N 2.991 111.890 108.800 0.165 0.000 2.649 29 G HA2 0.427 4.387 3.960 0.000 0.000 0.290 29 G HA3 0.427 4.387 3.960 0.000 0.000 0.290 29 G C -1.284 173.717 174.900 0.168 0.000 1.426 29 G CA -0.474 44.723 45.100 0.162 0.000 0.794 29 G HN 0.289 nan 8.290 nan 0.000 0.483 30 T N 1.285 115.937 114.554 0.163 0.000 2.737 30 T HA 0.256 4.606 4.350 0.000 0.000 0.296 30 T C -0.139 174.718 174.700 0.261 0.000 0.922 30 T CA 0.062 62.270 62.100 0.179 0.000 1.079 30 T CB 0.246 69.183 68.868 0.115 0.000 0.892 30 T HN 0.335 nan 8.240 nan 0.000 0.514 31 F N 4.465 124.484 119.950 0.115 0.000 2.494 31 F HA 0.148 4.675 4.527 -0.000 0.000 0.369 31 F C 1.202 177.083 175.800 0.135 0.000 1.098 31 F CA -0.271 57.806 58.000 0.128 0.000 1.154 31 F CB 0.405 39.489 39.000 0.140 0.000 1.103 31 F HN 0.387 nan 8.300 nan 0.000 0.549 32 K N 4.741 125.182 120.400 0.067 0.000 2.399 32 K HA 0.408 4.728 4.320 0.000 0.000 0.196 32 K C -0.365 176.147 176.600 -0.147 0.000 1.103 32 K CA 0.315 56.561 56.287 -0.068 0.000 0.986 32 K CB 1.012 33.529 32.500 0.029 0.000 0.952 32 K HN 0.590 nan 8.250 nan 0.000 0.541 33 A N 0.772 123.541 122.820 -0.086 0.000 2.597 33 A HA 0.636 4.956 4.320 0.000 0.000 0.292 33 A C -1.595 176.166 177.584 0.295 0.000 1.057 33 A CA -0.910 51.123 52.037 -0.007 0.000 0.674 33 A CB 0.647 19.637 19.000 -0.016 0.000 1.278 33 A HN 0.119 nan 8.150 nan 0.000 0.416 34 F N -0.152 119.848 119.950 0.084 0.000 2.686 34 F HA 0.870 5.397 4.527 -0.000 0.000 0.311 34 F C -0.885 174.966 175.800 0.086 0.000 1.128 34 F CA -0.630 57.479 58.000 0.183 0.000 0.946 34 F CB 1.280 40.483 39.000 0.337 0.000 1.336 34 F HN 0.727 nan 8.300 nan 0.000 0.457 35 D N -0.502 119.970 120.400 0.119 0.000 2.714 35 D HA 0.262 4.902 4.640 0.000 0.000 0.278 35 D C 0.101 176.444 176.300 0.072 0.000 1.102 35 D CA -0.748 53.223 54.000 -0.049 0.000 1.108 35 D CB 1.243 42.035 40.800 -0.013 0.000 1.444 35 D HN 0.747 nan 8.370 nan 0.000 0.568 36 K N -1.135 119.191 120.400 -0.123 0.000 2.442 36 K HA -0.092 4.228 4.320 0.000 0.000 0.198 36 K C 0.663 177.125 176.600 -0.231 0.000 1.042 36 K CA 0.925 57.111 56.287 -0.169 0.000 0.958 36 K CB -0.355 31.983 32.500 -0.271 0.000 0.766 36 K HN 0.355 nan 8.250 nan 0.000 0.474 37 H N 0.430 119.548 119.070 0.080 0.000 2.539 37 H HA 0.208 4.764 4.556 0.000 0.000 0.269 37 H C 0.366 175.734 175.328 0.067 0.000 0.980 37 H CA 0.577 56.660 56.048 0.058 0.000 1.152 37 H CB 0.476 30.260 29.762 0.037 0.000 1.407 37 H HN 0.152 nan 8.280 nan 0.000 0.564 38 M N -0.282 119.423 119.600 0.176 0.000 3.011 38 M HA -0.192 4.288 4.480 0.000 0.000 0.216 38 M C -0.542 175.845 176.300 0.145 0.000 0.564 38 M CA 0.143 55.535 55.300 0.153 0.000 0.816 38 M CB -2.141 30.508 32.600 0.083 0.000 2.914 38 M HN 0.206 nan 8.290 nan 0.000 0.348 39 N N 1.722 120.524 118.700 0.170 0.000 2.492 39 N HA 0.526 5.266 4.740 0.000 0.000 0.262 39 N C 0.062 175.676 175.510 0.173 0.000 1.202 39 N CA 0.312 53.438 53.050 0.126 0.000 0.926 39 N CB 0.878 39.433 38.487 0.115 0.000 1.078 39 N HN 0.461 nan 8.380 nan 0.000 0.454 40 L N 1.616 122.921 121.223 0.138 0.000 2.323 40 L HA 0.557 4.897 4.340 0.000 0.000 0.265 40 L C -0.206 176.776 176.870 0.187 0.000 1.012 40 L CA -0.982 54.002 54.840 0.239 0.000 0.820 40 L CB 1.901 44.054 42.059 0.157 0.000 1.334 40 L HN 0.216 nan 8.230 nan 0.000 0.427 41 I N 3.333 124.056 120.570 0.256 0.000 2.355 41 I HA 0.409 4.580 4.170 0.000 0.000 0.288 41 I C -0.497 175.759 176.117 0.232 0.000 0.999 41 I CA -0.235 61.169 61.300 0.174 0.000 1.163 41 I CB 1.530 39.598 38.000 0.114 0.000 1.316 41 I HN 0.393 nan 8.210 nan 0.000 0.454 42 L N 6.236 127.564 121.223 0.175 0.000 2.319 42 L HA 0.491 4.831 4.340 0.000 0.000 0.281 42 L C -0.440 176.516 176.870 0.143 0.000 1.005 42 L CA -0.456 54.499 54.840 0.190 0.000 0.828 42 L CB 1.886 44.050 42.059 0.174 0.000 1.227 42 L HN 0.554 nan 8.230 nan 0.000 0.415 43 C N 0.924 120.304 119.300 0.134 0.000 2.364 43 C HA 0.315 4.775 4.460 0.000 0.000 0.356 43 C C 0.383 175.431 174.990 0.096 0.000 1.201 43 C CA -0.768 58.309 59.018 0.097 0.000 2.227 43 C CB 0.954 28.739 27.740 0.075 0.000 2.387 43 C HN 0.915 nan 8.230 nan 0.000 0.546 44 D N -0.200 120.246 120.400 0.076 0.000 2.689 44 D HA -0.186 4.454 4.640 0.000 0.000 0.237 44 D C -0.200 176.153 176.300 0.088 0.000 1.148 44 D CA 0.625 54.667 54.000 0.069 0.000 0.656 44 D CB -0.977 39.860 40.800 0.061 0.000 1.050 44 D HN 0.737 nan 8.370 nan 0.000 0.426 45 C N 1.038 120.399 119.300 0.101 0.000 2.365 45 C HA 0.409 4.869 4.460 0.000 0.000 0.351 45 C C -0.024 175.020 174.990 0.090 0.000 1.240 45 C CA -0.454 58.643 59.018 0.132 0.000 2.062 45 C CB 0.740 28.588 27.740 0.181 0.000 2.387 45 C HN 0.222 nan 8.230 nan 0.000 0.537 46 D N 2.605 123.049 120.400 0.074 0.000 2.419 46 D HA 0.381 5.021 4.640 0.000 0.000 0.234 46 D C -0.984 175.190 176.300 -0.209 0.000 1.014 46 D CA -0.205 53.736 54.000 -0.100 0.000 0.919 46 D CB 1.743 42.428 40.800 -0.191 0.000 1.366 46 D HN 0.748 nan 8.370 nan 0.000 0.490 47 E N 1.024 120.938 120.200 -0.475 0.000 2.199 47 E HA 0.410 4.760 4.350 0.000 0.000 0.269 47 E C -1.404 174.807 176.600 -0.649 0.000 0.899 47 E CA -0.531 55.448 56.400 -0.701 0.000 0.772 47 E CB 0.974 30.114 29.700 -0.933 0.000 1.155 47 E HN 0.153 nan 8.360 nan 0.000 0.408 48 F N 2.580 122.342 119.950 -0.313 0.000 2.495 48 F HA 0.528 5.055 4.527 0.000 0.000 0.327 48 F C 0.248 175.950 175.800 -0.162 0.000 1.103 48 F CA -0.743 57.150 58.000 -0.179 0.000 0.949 48 F CB 1.855 40.784 39.000 -0.118 0.000 1.142 48 F HN 0.284 nan 8.300 nan 0.000 0.457 49 R N 2.027 122.553 120.500 0.043 0.000 2.628 49 R HA 0.501 4.841 4.340 0.000 0.000 0.288 49 R C -1.245 175.078 176.300 0.038 0.000 0.980 49 R CA -1.130 54.980 56.100 0.015 0.000 0.891 49 R CB 2.517 32.801 30.300 -0.025 0.000 1.188 49 R HN 0.545 nan 8.270 nan 0.000 0.450 50 K N 3.111 123.530 120.400 0.031 0.000 2.293 50 K HA 0.449 4.769 4.320 0.000 0.000 0.267 50 K C -0.681 175.927 176.600 0.014 0.000 1.010 50 K CA -0.286 56.015 56.287 0.024 0.000 0.875 50 K CB 1.392 33.903 32.500 0.017 0.000 1.106 50 K HN 0.354 nan 8.250 nan 0.000 0.450 51 I N 2.590 123.166 120.570 0.011 0.000 2.433 51 I HA 0.245 4.415 4.170 0.000 0.000 0.292 51 I C -0.338 175.782 176.117 0.005 0.000 1.001 51 I CA -0.701 60.603 61.300 0.007 0.000 1.119 51 I CB 1.745 39.747 38.000 0.004 0.000 1.289 51 I HN 0.365 nan 8.210 nan 0.000 0.438 52 K N 7.734 128.136 120.400 0.004 0.000 2.292 52 K HA 0.475 4.795 4.320 0.000 0.000 0.270 52 K C -2.423 174.179 176.600 0.003 0.000 1.062 52 K CA -1.547 54.742 56.287 0.003 0.000 0.916 52 K CB 0.873 33.374 32.500 0.003 0.000 1.166 52 K HN 0.229 nan 8.250 nan 0.000 0.458 53 P HA 0.015 nan 4.420 nan 0.000 0.268 53 P C -0.049 177.252 177.300 0.001 0.000 1.208 53 P CA -0.150 62.950 63.100 0.001 0.000 0.777 53 P CB 0.739 32.439 31.700 0.001 0.000 0.875 54 K N 0.659 121.059 120.400 0.001 0.000 2.057 54 K HA -0.086 4.234 4.320 0.000 0.000 0.206 54 K C 0.950 177.550 176.600 0.001 0.000 1.050 54 K CA 0.741 57.029 56.287 0.001 0.000 0.935 54 K CB -0.297 32.203 32.500 0.001 0.000 0.715 54 K HN 0.434 nan 8.250 nan 0.000 0.439 55 N N 1.448 120.148 118.700 0.001 0.000 2.429 55 N HA -0.062 4.678 4.740 0.000 0.000 0.271 55 N C 0.376 175.886 175.510 0.000 0.000 1.272 55 N CA 0.457 53.507 53.050 0.000 0.000 0.921 55 N CB 1.159 39.647 38.487 0.000 0.000 1.128 55 N HN -0.094 nan 8.380 nan 0.000 0.481 56 S N 3.241 118.941 115.700 0.000 0.000 2.474 56 S HA 0.021 4.491 4.470 0.000 0.000 0.235 56 S C 1.276 175.876 174.600 0.000 0.000 0.997 56 S CA 0.915 59.115 58.200 0.000 0.000 0.949 56 S CB 0.069 63.269 63.200 0.000 0.000 0.766 56 S HN 0.612 nan 8.310 nan 0.000 0.517 57 K N 0.259 120.659 120.400 0.000 0.000 2.426 57 K HA 0.138 4.458 4.320 0.000 0.000 0.193 57 K C 0.214 176.814 176.600 0.000 0.000 1.028 57 K CA 0.260 56.547 56.287 -0.000 0.000 1.047 57 K CB 0.223 32.723 32.500 -0.000 0.000 0.821 57 K HN 0.334 nan 8.250 nan 0.000 0.513 58 Q N 0.442 120.242 119.800 0.000 0.000 2.230 58 Q HA 0.371 4.711 4.340 0.000 0.000 0.253 58 Q C -0.310 175.691 176.000 0.001 0.000 0.919 58 Q CA -0.269 55.534 55.803 0.000 0.000 0.908 58 Q CB 1.685 30.423 28.738 0.000 0.000 1.245 58 Q HN 0.096 nan 8.270 nan 0.000 0.437 59 A N 1.555 124.375 122.820 0.001 0.000 2.287 59 A HA 0.191 4.511 4.320 0.000 0.000 0.273 59 A C 0.169 177.754 177.584 0.002 0.000 1.091 59 A CA -0.428 51.610 52.037 0.001 0.000 0.817 59 A CB 0.247 19.247 19.000 0.001 0.000 1.069 59 A HN 0.788 nan 8.150 nan 0.000 0.492 60 E N 0.333 120.534 120.200 0.002 0.000 2.414 60 E HA 0.195 4.545 4.350 0.000 0.000 0.263 60 E C 0.144 176.747 176.600 0.005 0.000 1.000 60 E CA -0.046 56.356 56.400 0.003 0.000 0.914 60 E CB 0.375 30.077 29.700 0.002 0.000 0.948 60 E HN 0.622 nan 8.360 nan 0.000 0.444 61 R N 2.785 123.289 120.500 0.007 0.000 2.919 61 R HA 0.498 4.838 4.340 0.000 0.000 0.260 61 R C -0.729 175.581 176.300 0.016 0.000 1.067 61 R CA -1.008 55.098 56.100 0.009 0.000 1.003 61 R CB 1.284 31.587 30.300 0.006 0.000 1.192 61 R HN 0.520 nan 8.270 nan 0.000 0.488 62 E N 0.589 120.803 120.200 0.023 0.000 2.288 62 E HA 0.254 4.605 4.350 0.000 0.000 0.268 62 E C -1.324 175.291 176.600 0.024 0.000 0.885 62 E CA -0.663 55.761 56.400 0.040 0.000 0.767 62 E CB 2.217 31.959 29.700 0.071 0.000 1.220 62 E HN 0.619 nan 8.360 nan 0.000 0.427 63 E N 2.507 122.713 120.200 0.011 0.000 2.248 63 E HA 0.307 4.657 4.350 0.000 0.000 0.267 63 E C -1.186 175.341 176.600 -0.122 0.000 0.877 63 E CA -0.797 55.576 56.400 -0.045 0.000 0.759 63 E CB 2.318 31.984 29.700 -0.056 0.000 1.182 63 E HN 0.206 nan 8.360 nan 0.000 0.418 64 K N 3.080 123.362 120.400 -0.197 0.000 2.324 64 K HA 0.451 4.771 4.320 0.000 0.000 0.253 64 K C -1.002 175.391 176.600 -0.344 0.000 0.932 64 K CA -0.694 55.319 56.287 -0.458 0.000 0.799 64 K CB 1.221 33.408 32.500 -0.522 0.000 1.154 64 K HN 0.440 nan 8.250 nan 0.000 0.425 65 R N 2.699 122.958 120.500 -0.401 0.000 2.439 65 R HA 0.304 4.644 4.340 0.000 0.000 0.310 65 R C -0.835 175.320 176.300 -0.241 0.000 0.955 65 R CA -0.913 55.038 56.100 -0.249 0.000 0.853 65 R CB 2.068 32.259 30.300 -0.183 0.000 1.171 65 R HN 0.288 nan 8.270 nan 0.000 0.449 66 V N 5.897 125.717 119.914 -0.157 0.000 2.439 66 V HA 0.054 4.174 4.120 0.000 0.000 0.271 66 V C 1.194 177.255 176.094 -0.055 0.000 1.040 66 V CA 0.366 62.605 62.300 -0.102 0.000 1.002 66 V CB 0.679 32.463 31.823 -0.065 0.000 1.000 66 V HN 0.751 nan 8.190 nan 0.000 0.477 67 L N 4.136 125.345 121.223 -0.023 0.000 2.347 67 L HA 0.561 4.901 4.340 0.000 0.000 0.196 67 L C 1.433 178.323 176.870 0.034 0.000 1.072 67 L CA 0.892 55.744 54.840 0.020 0.000 0.817 67 L CB -0.382 41.720 42.059 0.072 0.000 1.029 67 L HN 0.878 nan 8.230 nan 0.000 0.478 68 G N 0.468 109.295 108.800 0.045 0.000 2.456 68 G HA2 -0.196 3.764 3.960 0.000 0.000 0.204 68 G HA3 -0.196 3.764 3.960 0.000 0.000 0.204 68 G C -1.340 173.598 174.900 0.063 0.000 1.193 68 G CA -0.320 44.807 45.100 0.045 0.000 1.220 68 G HN -0.002 nan 8.290 nan 0.000 0.565 69 L N 1.631 122.887 121.223 0.056 0.000 2.295 69 L HA 0.679 5.019 4.340 0.000 0.000 0.288 69 L C 0.182 177.090 176.870 0.064 0.000 1.079 69 L CA -0.363 54.513 54.840 0.061 0.000 0.830 69 L CB 0.833 42.920 42.059 0.047 0.000 1.200 69 L HN 0.586 nan 8.230 nan 0.000 0.438 70 V N 6.368 126.330 119.914 0.081 0.000 2.513 70 V HA 0.381 4.501 4.120 0.000 0.000 0.299 70 V C -0.143 175.981 176.094 0.050 0.000 1.035 70 V CA -0.721 61.622 62.300 0.071 0.000 0.889 70 V CB 1.865 33.754 31.823 0.110 0.000 0.988 70 V HN 0.630 nan 8.190 nan 0.000 0.440 71 L N 5.502 126.738 121.223 0.023 0.000 2.277 71 L HA 0.554 4.894 4.340 0.000 0.000 0.284 71 L C -0.881 175.965 176.870 -0.041 0.000 1.028 71 L CA -0.611 54.237 54.840 0.013 0.000 0.835 71 L CB 1.053 43.122 42.059 0.017 0.000 1.215 71 L HN 0.584 nan 8.230 nan 0.000 0.425 72 L N 5.654 126.834 121.223 -0.073 0.000 2.265 72 L HA 0.421 4.761 4.340 0.000 0.000 0.288 72 L C -0.025 176.779 176.870 -0.110 0.000 1.058 72 L CA -0.107 54.618 54.840 -0.191 0.000 0.809 72 L CB 0.688 42.559 42.059 -0.314 0.000 1.179 72 L HN 0.515 nan 8.230 nan 0.000 0.429 73 R N 3.688 124.121 120.500 -0.111 0.000 2.442 73 R HA 0.182 4.522 4.340 0.000 0.000 0.291 73 R C 1.113 177.384 176.300 -0.048 0.000 1.069 73 R CA 0.520 56.587 56.100 -0.054 0.000 1.022 73 R CB 0.737 31.009 30.300 -0.046 0.000 0.976 73 R HN 0.956 nan 8.270 nan 0.000 0.443 74 G N 2.727 111.529 108.800 0.004 0.000 2.471 74 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 74 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 74 G C 0.924 175.831 174.900 0.012 0.000 1.125 74 G CA 0.314 45.426 45.100 0.020 0.000 0.775 74 G HN 0.695 nan 8.290 nan 0.000 0.548 75 E N 0.962 121.167 120.200 0.008 0.000 2.265 75 E HA -0.081 4.269 4.350 0.000 0.000 0.196 75 E C 1.519 178.118 176.600 -0.002 0.000 0.996 75 E CA 0.945 57.348 56.400 0.006 0.000 0.832 75 E CB -0.108 29.591 29.700 -0.002 0.000 0.756 75 E HN 0.357 nan 8.360 nan 0.000 0.491 76 N N 0.528 119.220 118.700 -0.014 0.000 2.299 76 N HA 0.054 4.794 4.740 0.000 0.000 0.187 76 N C 0.096 175.602 175.510 -0.008 0.000 1.099 76 N CA 0.026 53.071 53.050 -0.008 0.000 0.867 76 N CB 0.679 39.160 38.487 -0.009 0.000 0.974 76 N HN 0.185 nan 8.380 nan 0.000 0.477 77 L N 2.873 124.084 121.223 -0.021 0.000 2.433 77 L HA 0.066 4.406 4.340 0.000 0.000 0.275 77 L C 1.253 178.115 176.870 -0.014 0.000 1.128 77 L CA 0.154 54.979 54.840 -0.026 0.000 0.875 77 L CB 0.860 42.892 42.059 -0.045 0.000 1.171 77 L HN -0.075 nan 8.230 nan 0.000 0.463 78 V N 1.066 120.974 119.914 -0.009 0.000 3.635 78 V HA 0.298 4.418 4.120 0.000 0.000 0.266 78 V C 0.614 176.695 176.094 -0.021 0.000 1.316 78 V CA 0.228 62.523 62.300 -0.010 0.000 1.060 78 V CB 0.780 32.603 31.823 -0.000 0.000 0.820 78 V HN 0.689 nan 8.190 nan 0.000 0.447 79 S N 0.164 115.846 115.700 -0.030 0.000 2.543 79 S HA 0.753 5.223 4.470 0.000 0.000 0.271 79 S C -1.256 173.299 174.600 -0.074 0.000 1.148 79 S CA -0.530 57.642 58.200 -0.046 0.000 0.914 79 S CB 1.841 65.022 63.200 -0.032 0.000 1.096 79 S HN 0.471 nan 8.310 nan 0.000 0.471 80 M N 4.307 123.841 119.600 -0.111 0.000 2.183 80 M HA 0.455 4.935 4.480 0.000 0.000 0.277 80 M C -1.169 175.008 176.300 -0.206 0.000 0.995 80 M CA -0.139 55.057 55.300 -0.173 0.000 0.969 80 M CB 1.838 34.291 32.600 -0.245 0.000 1.659 80 M HN 0.823 nan 8.290 nan 0.000 0.462 81 T N 1.057 115.494 114.554 -0.194 0.000 2.916 81 T HA 0.679 5.029 4.350 0.000 0.000 0.292 81 T C -0.451 174.117 174.700 -0.220 0.000 1.055 81 T CA -0.859 61.118 62.100 -0.203 0.000 1.009 81 T CB 1.696 70.491 68.868 -0.122 0.000 1.118 81 T HN 0.366 nan 8.240 nan 0.000 0.497 82 V N 2.312 122.088 119.914 -0.230 0.000 2.572 82 V HA 0.187 4.307 4.120 0.000 0.000 0.291 82 V C 1.452 177.517 176.094 -0.048 0.000 1.039 82 V CA 0.201 62.411 62.300 -0.149 0.000 1.055 82 V CB 0.699 32.446 31.823 -0.127 0.000 0.969 82 V HN 1.126 nan 8.190 nan 0.000 0.482 83 E N 3.180 123.384 120.200 0.007 0.000 2.201 83 E HA 0.323 4.673 4.350 0.000 0.000 0.193 83 E C 0.661 177.288 176.600 0.045 0.000 0.957 83 E CA 1.012 57.416 56.400 0.008 0.000 0.858 83 E CB 0.628 30.332 29.700 0.007 0.000 0.816 83 E HN 0.887 nan 8.360 nan 0.000 0.475 84 G N -0.273 108.591 108.800 0.107 0.000 2.495 84 G HA2 0.342 4.302 3.960 0.000 0.000 0.294 84 G HA3 0.342 4.302 3.960 0.000 0.000 0.294 84 G C -2.952 172.060 174.900 0.185 0.000 1.397 84 G CA -0.906 44.263 45.100 0.115 0.000 0.790 84 G HN -0.076 nan 8.290 nan 0.000 0.486 85 P HA 0.328 nan 4.420 nan 0.000 0.273 85 P C -2.701 174.449 177.300 -0.250 0.000 1.250 85 P CA -1.173 61.854 63.100 -0.122 0.000 0.793 85 P CB -0.202 31.451 31.700 -0.079 0.000 1.011 86 P HA 0.127 nan 4.420 nan 0.000 0.264 86 P C -2.200 175.012 177.300 -0.146 0.000 1.183 86 P CA -0.328 62.583 63.100 -0.314 0.000 0.763 86 P CB -1.251 30.230 31.700 -0.365 0.000 0.807 87 P HA 0.249 nan 4.420 nan 0.000 0.274 87 P C -1.463 175.816 177.300 -0.034 0.000 1.231 87 P CA -0.052 63.027 63.100 -0.034 0.000 0.790 87 P CB 0.801 32.498 31.700 -0.004 0.000 0.951 88 K N 0.000 120.386 120.400 -0.023 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 88 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543