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 2c3h_1_G DATA FIRST_RESID 5 DATA SEQUENCE GLTIYFKKPD SWGTPHLYYY DTNPKVDEPT WSEAPEMEHY EGDWYTHTIE DATA SEQUENCE GVESVRLLFK DRGTNQWPGP GEPGFFRDQD GWFDGEWHVD RP 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.820 174.900 -0.134 0.000 0.946 5 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 6 L N 1.077 122.198 121.223 -0.171 0.000 2.404 6 L HA 0.696 5.036 4.340 0.000 0.000 0.272 6 L C 0.076 176.834 176.870 -0.187 0.000 0.980 6 L CA -0.322 54.412 54.840 -0.177 0.000 0.836 6 L CB 2.212 44.141 42.059 -0.218 0.000 1.238 6 L HN 0.559 nan 8.230 nan 0.000 0.408 7 T N 5.376 119.829 114.554 -0.167 0.000 2.771 7 T HA 0.718 5.068 4.350 0.000 0.000 0.281 7 T C -0.398 174.153 174.700 -0.248 0.000 0.982 7 T CA -0.081 61.870 62.100 -0.249 0.000 0.978 7 T CB 0.702 69.426 68.868 -0.239 0.000 0.930 7 T HN 0.244 nan 8.240 nan 0.000 0.447 8 I N 3.181 123.563 120.570 -0.313 0.000 2.545 8 I HA 0.450 4.621 4.170 0.000 0.000 0.292 8 I C -1.226 174.682 176.117 -0.348 0.000 1.040 8 I CA -0.786 60.453 61.300 -0.101 0.000 1.068 8 I CB 1.792 39.898 38.000 0.177 0.000 1.251 8 I HN 0.572 nan 8.210 nan 0.000 0.424 9 Y N 5.592 125.848 120.300 -0.073 0.000 2.364 9 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 9 Y C -0.778 175.353 175.900 0.384 0.000 0.975 9 Y CA -0.721 57.336 58.100 -0.073 0.000 1.089 9 Y CB 1.929 39.838 38.460 -0.918 0.000 1.192 9 Y HN 0.387 nan 8.280 nan 0.000 0.454 10 F N 3.660 123.803 119.950 0.322 0.000 2.547 10 F HA 0.469 4.997 4.527 0.000 0.000 0.316 10 F C -0.916 174.712 175.800 -0.286 0.000 1.121 10 F CA -1.276 56.639 58.000 -0.142 0.000 0.911 10 F CB 1.393 40.061 39.000 -0.554 0.000 1.179 10 F HN 0.285 nan 8.300 nan 0.000 0.443 11 K N 6.249 125.786 120.400 -1.438 0.000 2.273 11 K HA 0.124 4.444 4.320 0.000 0.000 0.287 11 K C -0.196 175.499 176.600 -1.508 0.000 1.089 11 K CA -0.429 54.910 56.287 -1.580 0.000 0.909 11 K CB 0.594 32.014 32.500 -1.799 0.000 1.123 11 K HN 0.771 nan 8.250 nan 0.000 0.473 12 K N 5.416 125.273 120.400 -0.905 0.000 2.472 12 K HA 0.052 4.372 4.320 0.000 0.000 0.280 12 K C -2.298 173.980 176.600 -0.538 0.000 1.028 12 K CA -1.182 54.717 56.287 -0.647 0.000 1.045 12 K CB 0.426 32.796 32.500 -0.217 0.000 0.902 12 K HN 0.255 nan 8.250 nan 0.000 0.478 13 P HA 0.024 nan 4.420 nan 0.000 0.272 13 P C -0.238 176.958 177.300 -0.173 0.000 1.223 13 P CA -0.322 62.529 63.100 -0.415 0.000 0.784 13 P CB 0.643 31.992 31.700 -0.585 0.000 0.923 14 D N 0.386 120.739 120.400 -0.078 0.000 2.123 14 D HA -0.154 4.486 4.640 0.000 0.000 0.196 14 D C 1.790 178.142 176.300 0.085 0.000 0.992 14 D CA 1.944 55.947 54.000 0.005 0.000 0.833 14 D CB -0.554 40.246 40.800 0.000 0.000 0.954 14 D HN 0.431 nan 8.370 nan 0.000 0.455 15 S N -0.883 114.901 115.700 0.140 0.000 2.453 15 S HA -0.105 4.365 4.470 0.000 0.000 0.231 15 S C 0.600 175.387 174.600 0.313 0.000 1.005 15 S CA -0.053 58.269 58.200 0.204 0.000 0.949 15 S CB -0.308 63.013 63.200 0.202 0.000 0.774 15 S HN 0.103 nan 8.310 nan 0.000 0.510 16 W N 2.432 123.755 121.300 0.037 0.000 2.184 16 W HA 0.684 5.344 4.660 0.000 0.000 0.338 16 W C 1.278 177.818 176.519 0.035 0.000 1.257 16 W CA -0.805 56.571 57.345 0.052 0.000 1.243 16 W CB -0.282 29.236 29.460 0.096 0.000 1.122 16 W HN 0.233 nan 8.180 nan 0.000 0.585 17 G N 0.730 109.663 108.800 0.221 0.000 2.683 17 G HA2 0.228 4.188 3.960 0.000 0.000 0.260 17 G HA3 0.228 4.188 3.960 0.000 0.000 0.260 17 G C -0.364 174.632 174.900 0.161 0.000 1.238 17 G CA -0.662 44.528 45.100 0.149 0.000 0.934 17 G HN 0.321 nan 8.290 nan 0.000 0.534 18 T N 2.725 117.344 114.554 0.109 0.000 2.866 18 T HA 0.219 4.569 4.350 0.000 0.000 0.293 18 T C -2.006 172.738 174.700 0.074 0.000 1.005 18 T CA -0.084 62.024 62.100 0.013 0.000 1.162 18 T CB 0.726 69.654 68.868 0.100 0.000 0.968 18 T HN 0.264 nan 8.240 nan 0.000 0.530 19 P HA 0.306 nan 4.420 nan 0.000 0.271 19 P C -0.604 176.747 177.300 0.085 0.000 1.218 19 P CA -0.273 62.938 63.100 0.185 0.000 0.780 19 P CB 0.494 32.331 31.700 0.228 0.000 0.901 20 H N 0.395 119.489 119.070 0.040 0.000 2.621 20 H HA 0.638 5.194 4.556 0.000 0.000 0.360 20 H C -0.812 174.508 175.328 -0.014 0.000 1.163 20 H CA -0.721 55.307 56.048 -0.033 0.000 1.194 20 H CB 1.322 31.003 29.762 -0.135 0.000 1.649 20 H HN 0.222 nan 8.280 nan 0.000 0.532 21 L N 3.028 124.280 121.223 0.049 0.000 2.345 21 L HA 0.308 4.648 4.340 0.000 0.000 0.274 21 L C -1.600 175.322 176.870 0.086 0.000 0.999 21 L CA -0.675 54.188 54.840 0.039 0.000 0.849 21 L CB 0.146 42.227 42.059 0.037 0.000 1.220 21 L HN 0.571 nan 8.230 nan 0.000 0.422 22 Y N 5.787 126.040 120.300 -0.078 0.000 2.310 22 Y HA 0.618 5.168 4.550 0.000 0.000 0.326 22 Y C -1.188 174.776 175.900 0.106 0.000 1.151 22 Y CA -0.293 57.764 58.100 -0.071 0.000 1.195 22 Y CB 0.915 39.339 38.460 -0.061 0.000 1.210 22 Y HN 0.605 nan 8.280 nan 0.000 0.483 23 Y N 4.731 124.651 120.300 -0.633 0.000 2.552 23 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 23 Y C -1.864 173.790 175.900 -0.410 0.000 1.094 23 Y CA -1.774 56.083 58.100 -0.404 0.000 1.028 23 Y CB 0.564 38.878 38.460 -0.242 0.000 1.321 23 Y HN 0.623 nan 8.280 nan 0.000 0.456 24 Y N -1.370 118.807 120.300 -0.205 0.000 2.896 24 Y HA 0.629 5.179 4.550 0.000 0.000 0.317 24 Y C -0.446 175.460 175.900 0.009 0.000 1.444 24 Y CA -2.128 55.894 58.100 -0.129 0.000 1.084 24 Y CB 0.295 38.683 38.460 -0.120 0.000 1.382 24 Y HN 0.592 nan 8.280 nan 0.000 0.471 25 D N 0.434 120.846 120.400 0.020 0.000 2.692 25 D HA -0.151 4.489 4.640 0.000 0.000 0.233 25 D C -0.207 176.072 176.300 -0.035 0.000 1.172 25 D CA 1.488 55.473 54.000 -0.026 0.000 0.636 25 D CB -1.437 39.296 40.800 -0.113 0.000 1.028 25 D HN 0.916 nan 8.370 nan 0.000 0.419 26 T N -1.999 112.562 114.554 0.010 0.000 2.900 26 T HA 0.357 4.707 4.350 0.000 0.000 0.307 26 T C 0.304 175.000 174.700 -0.006 0.000 1.065 26 T CA -0.663 61.434 62.100 -0.006 0.000 1.105 26 T CB 1.911 70.803 68.868 0.040 0.000 0.979 26 T HN 0.186 nan 8.240 nan 0.000 0.544 27 N N 2.189 120.871 118.700 -0.029 0.000 2.542 27 N HA 0.394 5.134 4.740 0.000 0.000 0.288 27 N C -3.070 172.421 175.510 -0.033 0.000 1.115 27 N CA -1.800 51.241 53.050 -0.015 0.000 0.924 27 N CB 1.863 40.354 38.487 0.007 0.000 1.526 27 N HN 0.327 nan 8.380 nan 0.000 0.515 28 P HA 0.018 nan 4.420 nan 0.000 0.270 28 P C -0.423 176.875 177.300 -0.003 0.000 1.227 28 P CA -0.203 62.891 63.100 -0.009 0.000 0.788 28 P CB 0.587 32.282 31.700 -0.009 0.000 0.926 29 K N 0.803 121.209 120.400 0.010 0.000 2.484 29 K HA 0.216 4.536 4.320 0.000 0.000 0.280 29 K C -0.469 176.145 176.600 0.023 0.000 1.013 29 K CA 0.475 56.775 56.287 0.022 0.000 1.029 29 K CB -0.428 32.087 32.500 0.024 0.000 0.902 29 K HN 0.228 nan 8.250 nan 0.000 0.481 30 V N 3.044 122.983 119.914 0.041 0.000 3.182 30 V HA 0.282 4.403 4.120 0.000 0.000 0.308 30 V C -1.060 175.080 176.094 0.076 0.000 1.240 30 V CA -1.011 61.319 62.300 0.049 0.000 1.063 30 V CB 2.221 34.068 31.823 0.040 0.000 1.076 30 V HN 0.906 nan 8.190 nan 0.000 0.446 31 D N 2.125 122.574 120.400 0.081 0.000 2.414 31 D HA 0.245 4.885 4.640 0.000 0.000 0.242 31 D C -0.536 175.827 176.300 0.104 0.000 1.129 31 D CA 0.468 54.513 54.000 0.075 0.000 0.885 31 D CB 0.910 41.747 40.800 0.062 0.000 1.198 31 D HN 0.504 nan 8.370 nan 0.000 0.437 32 E N 1.876 122.088 120.200 0.021 0.000 2.235 32 E HA 0.295 4.645 4.350 0.000 0.000 0.252 32 E C -2.279 174.222 176.600 -0.164 0.000 0.886 32 E CA -1.580 54.752 56.400 -0.114 0.000 0.767 32 E CB 1.710 31.367 29.700 -0.071 0.000 1.205 32 E HN 0.130 nan 8.360 nan 0.000 0.421 33 P HA 0.005 nan 4.420 nan 0.000 0.269 33 P C -0.051 177.246 177.300 -0.005 0.000 1.215 33 P CA -0.221 62.803 63.100 -0.127 0.000 0.780 33 P CB 0.666 32.276 31.700 -0.151 0.000 0.898 34 T N 1.133 115.735 114.554 0.079 0.000 2.856 34 T HA -0.071 4.279 4.350 0.000 0.000 0.306 34 T C 1.001 175.855 174.700 0.258 0.000 1.062 34 T CA -0.207 61.999 62.100 0.176 0.000 1.083 34 T CB 0.084 69.004 68.868 0.086 0.000 0.984 34 T HN 0.467 nan 8.240 nan 0.000 0.542 35 W N 2.202 123.491 121.300 -0.019 0.000 2.304 35 W HA -0.247 4.413 4.660 0.000 0.000 0.315 35 W C 2.237 178.670 176.519 -0.144 0.000 1.233 35 W CA 2.030 59.214 57.345 -0.269 0.000 1.261 35 W CB -0.546 28.662 29.460 -0.420 0.000 1.150 35 W HN 0.835 nan 8.180 nan 0.000 0.494 36 S N -0.180 115.488 115.700 -0.052 0.000 2.489 36 S HA -0.119 4.351 4.470 0.000 0.000 0.228 36 S C 1.115 175.622 174.600 -0.155 0.000 0.995 36 S CA 1.113 59.209 58.200 -0.173 0.000 0.934 36 S CB -0.364 62.795 63.200 -0.069 0.000 0.771 36 S HN 0.428 nan 8.310 nan 0.000 0.522 37 E N 1.482 121.644 120.200 -0.064 0.000 2.463 37 E HA 0.421 4.771 4.350 0.000 0.000 0.193 37 E C 0.458 177.051 176.600 -0.012 0.000 1.041 37 E CA -0.029 56.355 56.400 -0.027 0.000 0.879 37 E CB 0.280 29.981 29.700 0.001 0.000 0.997 37 E HN 0.647 nan 8.360 nan 0.000 0.478 38 A N 3.662 126.459 122.820 -0.038 0.000 2.567 38 A HA 0.061 4.381 4.320 0.000 0.000 0.240 38 A C -2.061 175.588 177.584 0.107 0.000 1.053 38 A CA -0.909 51.123 52.037 -0.008 0.000 0.755 38 A CB -0.257 18.724 19.000 -0.031 0.000 0.978 38 A HN -0.025 nan 8.150 nan 0.000 0.507 39 P HA 0.073 nan 4.420 nan 0.000 0.271 39 P C -0.215 176.954 177.300 -0.217 0.000 1.216 39 P CA -0.161 62.904 63.100 -0.058 0.000 0.776 39 P CB 0.521 32.100 31.700 -0.201 0.000 0.881 40 E N 2.561 122.561 120.200 -0.334 0.000 2.376 40 E HA 0.087 4.437 4.350 0.000 0.000 0.266 40 E C -0.205 176.263 176.600 -0.219 0.000 1.009 40 E CA -0.161 55.854 56.400 -0.641 0.000 0.902 40 E CB 0.226 29.710 29.700 -0.359 0.000 0.972 40 E HN 0.355 nan 8.360 nan 0.000 0.439 41 M N 3.716 123.240 119.600 -0.126 0.000 2.162 41 M HA 0.112 4.592 4.480 0.000 0.000 0.356 41 M C -0.071 176.413 176.300 0.306 0.000 1.303 41 M CA 0.086 55.474 55.300 0.146 0.000 1.116 41 M CB 0.939 33.675 32.600 0.228 0.000 1.632 41 M HN 0.428 nan 8.290 nan 0.000 0.469 42 E N 1.351 121.714 120.200 0.271 0.000 2.414 42 E HA -0.045 4.305 4.350 0.000 0.000 0.263 42 E C -0.397 176.360 176.600 0.261 0.000 1.000 42 E CA 0.061 56.607 56.400 0.244 0.000 0.914 42 E CB 0.347 30.144 29.700 0.161 0.000 0.948 42 E HN 0.399 nan 8.360 nan 0.000 0.444 43 H N 2.251 121.368 119.070 0.077 0.000 3.034 43 H HA -0.091 4.465 4.556 0.000 0.000 0.324 43 H C -0.277 175.012 175.328 -0.064 0.000 1.015 43 H CA 0.703 56.570 56.048 -0.302 0.000 1.429 43 H CB 0.265 29.867 29.762 -0.267 0.000 1.429 43 H HN 0.611 nan 8.280 nan 0.000 0.585 44 Y N 3.487 123.293 120.300 -0.823 0.000 2.439 44 Y HA 0.313 4.864 4.550 0.000 0.000 0.281 44 Y C -0.118 175.493 175.900 -0.480 0.000 1.145 44 Y CA 0.575 58.447 58.100 -0.381 0.000 1.252 44 Y CB 0.805 39.264 38.460 -0.002 0.000 1.271 44 Y HN 0.745 nan 8.280 nan 0.000 0.516 45 E N -0.346 119.561 120.200 -0.488 0.000 2.537 45 E HA 0.408 4.758 4.350 0.000 0.000 0.301 45 E C -0.094 176.567 176.600 0.102 0.000 0.990 45 E CA 0.285 56.532 56.400 -0.254 0.000 0.828 45 E CB 0.836 30.385 29.700 -0.253 0.000 1.243 45 E HN 0.665 nan 8.360 nan 0.000 0.414 46 G N 4.477 113.397 108.800 0.201 0.000 2.561 46 G HA2 -0.335 3.625 3.960 0.000 0.000 0.289 46 G HA3 -0.335 3.625 3.960 0.000 0.000 0.289 46 G C 0.337 175.394 174.900 0.262 0.000 1.169 46 G CA 0.501 45.740 45.100 0.231 0.000 0.980 46 G HN 0.656 nan 8.290 nan 0.000 0.550 47 D N 0.608 121.101 120.400 0.156 0.000 2.349 47 D HA 0.145 4.785 4.640 0.000 0.000 0.224 47 D C 0.513 176.874 176.300 0.102 0.000 1.029 47 D CA 0.279 54.338 54.000 0.097 0.000 0.879 47 D CB -0.030 40.684 40.800 -0.144 0.000 0.906 47 D HN 0.344 nan 8.370 nan 0.000 0.528 48 W N 0.542 121.936 121.300 0.157 0.000 2.316 48 W HA 0.366 5.026 4.660 0.000 0.000 0.311 48 W C 0.060 176.644 176.519 0.108 0.000 1.217 48 W CA -0.507 56.971 57.345 0.221 0.000 1.199 48 W CB 0.454 30.114 29.460 0.334 0.000 1.202 48 W HN -0.180 nan 8.180 nan 0.000 0.528 49 Y N 0.972 121.500 120.300 0.381 0.000 2.602 49 Y HA 0.660 5.210 4.550 0.000 0.000 0.342 49 Y C 0.372 176.400 175.900 0.213 0.000 1.029 49 Y CA -1.095 57.180 58.100 0.292 0.000 1.080 49 Y CB 2.641 41.266 38.460 0.274 0.000 1.284 49 Y HN 0.192 nan 8.280 nan 0.000 0.485 50 T N 0.004 114.696 114.554 0.230 0.000 2.894 50 T HA 0.517 4.867 4.350 0.000 0.000 0.309 50 T C -2.324 172.386 174.700 0.017 0.000 1.208 50 T CA -0.492 61.532 62.100 -0.127 0.000 1.016 50 T CB 1.140 69.704 68.868 -0.507 0.000 1.192 50 T HN 0.780 nan 8.240 nan 0.000 0.491 51 H N 0.188 119.128 119.070 -0.216 0.000 3.079 51 H HA 0.571 5.127 4.556 0.000 0.000 0.356 51 H C -1.362 173.847 175.328 -0.198 0.000 1.221 51 H CA -0.299 55.669 56.048 -0.134 0.000 1.185 51 H CB 2.119 31.864 29.762 -0.028 0.000 1.882 51 H HN 0.579 nan 8.280 nan 0.000 0.543 52 T N 5.321 119.456 114.554 -0.698 0.000 2.772 52 T HA 0.381 4.731 4.350 0.000 0.000 0.288 52 T C 0.079 174.484 174.700 -0.491 0.000 0.994 52 T CA -0.595 61.221 62.100 -0.474 0.000 0.951 52 T CB 0.115 68.771 68.868 -0.353 0.000 0.933 52 T HN 0.357 nan 8.240 nan 0.000 0.447 53 I N 3.820 124.211 120.570 -0.298 0.000 2.379 53 I HA 0.181 4.351 4.170 0.000 0.000 0.290 53 I C 0.744 176.717 176.117 -0.240 0.000 1.063 53 I CA -0.580 60.531 61.300 -0.314 0.000 1.351 53 I CB 0.558 38.243 38.000 -0.524 0.000 1.410 53 I HN 0.400 nan 8.210 nan 0.000 0.505 54 E N 4.831 124.928 120.200 -0.173 0.000 2.331 54 E HA 0.250 4.600 4.350 0.000 0.000 0.272 54 E C 0.947 177.488 176.600 -0.099 0.000 1.036 54 E CA 0.127 56.454 56.400 -0.121 0.000 0.864 54 E CB 1.390 31.042 29.700 -0.081 0.000 1.035 54 E HN 0.913 nan 8.360 nan 0.000 0.408 55 G N 1.218 109.967 108.800 -0.085 0.000 2.136 55 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 55 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 55 G C -0.175 174.684 174.900 -0.070 0.000 0.989 55 G CA 0.205 45.267 45.100 -0.063 0.000 0.682 55 G HN 0.392 nan 8.290 nan 0.000 0.522 56 V N 0.022 119.876 119.914 -0.099 0.000 2.638 56 V HA 0.562 4.682 4.120 0.000 0.000 0.306 56 V C 0.826 176.849 176.094 -0.119 0.000 1.052 56 V CA -0.568 61.664 62.300 -0.112 0.000 0.885 56 V CB 1.793 33.518 31.823 -0.164 0.000 0.999 56 V HN 0.211 nan 8.190 nan 0.000 0.424 57 E N 2.138 122.277 120.200 -0.101 0.000 2.102 57 E HA 0.099 4.450 4.350 0.000 0.000 0.190 57 E C 0.647 177.151 176.600 -0.160 0.000 0.971 57 E CA 0.871 57.209 56.400 -0.103 0.000 0.821 57 E CB 0.578 30.241 29.700 -0.060 0.000 0.777 57 E HN 0.734 nan 8.360 nan 0.000 0.460 58 S N -0.669 114.928 115.700 -0.172 0.000 2.588 58 S HA 0.654 5.124 4.470 0.000 0.000 0.275 58 S C -0.710 173.725 174.600 -0.274 0.000 1.130 58 S CA -0.803 57.219 58.200 -0.296 0.000 0.855 58 S CB 2.531 65.584 63.200 -0.246 0.000 1.116 58 S HN -0.082 nan 8.310 nan 0.000 0.472 59 V N 1.040 120.709 119.914 -0.407 0.000 3.087 59 V HA 0.592 4.712 4.120 0.000 0.000 0.306 59 V C -1.241 174.646 176.094 -0.346 0.000 1.187 59 V CA -0.893 61.224 62.300 -0.305 0.000 0.999 59 V CB 2.473 34.120 31.823 -0.292 0.000 1.049 59 V HN 1.025 nan 8.190 nan 0.000 0.431 60 R N 3.455 123.750 120.500 -0.343 0.000 2.368 60 R HA 0.771 5.111 4.340 0.000 0.000 0.302 60 R C -1.304 174.821 176.300 -0.292 0.000 1.002 60 R CA -0.509 55.361 56.100 -0.384 0.000 0.929 60 R CB 1.428 31.285 30.300 -0.739 0.000 1.073 60 R HN 0.509 nan 8.270 nan 0.000 0.464 61 L N -0.047 121.119 121.223 -0.095 0.000 2.393 61 L HA 0.712 5.052 4.340 0.000 0.000 0.260 61 L C -1.446 175.417 176.870 -0.012 0.000 1.002 61 L CA -1.034 53.790 54.840 -0.026 0.000 0.818 61 L CB 1.375 43.359 42.059 -0.125 0.000 1.369 61 L HN 0.314 nan 8.230 nan 0.000 0.412 62 L N 1.550 122.789 121.223 0.026 0.000 2.354 62 L HA 0.690 5.030 4.340 0.000 0.000 0.264 62 L C -0.921 175.783 176.870 -0.277 0.000 1.008 62 L CA -0.070 54.745 54.840 -0.041 0.000 0.819 62 L CB 1.985 44.251 42.059 0.345 0.000 1.339 62 L HN 0.466 nan 8.230 nan 0.000 0.420 63 F N 1.129 121.145 119.950 0.110 0.000 2.397 63 F HA 0.727 5.254 4.527 0.000 0.000 0.331 63 F C 0.363 176.265 175.800 0.170 0.000 1.090 63 F CA -0.564 57.421 58.000 -0.024 0.000 1.065 63 F CB 1.208 39.877 39.000 -0.553 0.000 1.184 63 F HN 0.403 nan 8.300 nan 0.000 0.499 64 K N -0.064 120.461 120.400 0.208 0.000 2.499 64 K HA 0.652 4.972 4.320 0.000 0.000 0.277 64 K C -1.957 174.581 176.600 -0.104 0.000 1.025 64 K CA -1.067 55.147 56.287 -0.121 0.000 0.900 64 K CB 2.138 34.348 32.500 -0.483 0.000 1.494 64 K HN 0.484 nan 8.250 nan 0.000 0.442 65 D N -0.222 119.966 120.400 -0.354 0.000 2.627 65 D HA 0.291 4.932 4.640 0.000 0.000 0.259 65 D C 0.473 176.593 176.300 -0.300 0.000 1.164 65 D CA -0.828 53.073 54.000 -0.164 0.000 1.087 65 D CB 0.779 41.513 40.800 -0.111 0.000 1.217 65 D HN 0.570 nan 8.370 nan 0.000 0.630 66 R N -0.963 119.395 120.500 -0.237 0.000 2.276 66 R HA 0.238 4.578 4.340 0.000 0.000 0.203 66 R C 1.430 177.614 176.300 -0.193 0.000 1.017 66 R CA 0.878 56.815 56.100 -0.271 0.000 1.010 66 R CB -0.255 29.943 30.300 -0.169 0.000 0.900 66 R HN 0.518 nan 8.270 nan 0.000 0.469 67 G N -1.044 107.649 108.800 -0.178 0.000 3.022 67 G HA2 -0.078 3.882 3.960 0.000 0.000 0.157 67 G HA3 -0.078 3.882 3.960 0.000 0.000 0.157 67 G C 0.570 175.379 174.900 -0.151 0.000 1.691 67 G CA 0.589 45.601 45.100 -0.147 0.000 1.079 67 G HN 0.315 nan 8.290 nan 0.000 0.549 68 T N -2.159 112.306 114.554 -0.148 0.000 3.145 68 T HA 0.246 4.596 4.350 0.000 0.000 0.281 68 T C 0.275 174.880 174.700 -0.159 0.000 1.003 68 T CA -0.437 61.603 62.100 -0.100 0.000 0.901 68 T CB -0.507 68.331 68.868 -0.050 0.000 1.112 68 T HN 0.301 nan 8.240 nan 0.000 0.535 69 N N 2.783 121.266 118.700 -0.362 0.000 2.508 69 N HA 0.457 5.197 4.740 0.000 0.000 0.264 69 N C -0.352 174.818 175.510 -0.567 0.000 1.216 69 N CA -0.397 52.300 53.050 -0.589 0.000 0.943 69 N CB 0.474 38.150 38.487 -1.352 0.000 1.113 69 N HN 0.665 nan 8.380 nan 0.000 0.447 70 Q N 0.301 119.979 119.800 -0.203 0.000 2.527 70 Q HA 0.431 4.771 4.340 0.000 0.000 0.280 70 Q C -2.087 174.275 176.000 0.602 0.000 0.977 70 Q CA -1.064 54.867 55.803 0.212 0.000 0.837 70 Q CB 1.490 30.442 28.738 0.357 0.000 1.454 70 Q HN 0.606 nan 8.270 nan 0.000 0.387 71 W N 2.888 124.539 121.300 0.585 0.000 2.934 71 W HA 0.479 5.139 4.660 0.000 0.000 0.333 71 W C -3.133 173.573 176.519 0.312 0.000 1.035 71 W CA -1.946 55.715 57.345 0.528 0.000 1.256 71 W CB 1.462 31.361 29.460 0.732 0.000 1.306 71 W HN 0.600 nan 8.180 nan 0.000 0.430 72 P HA 0.232 nan 4.420 nan 0.000 0.274 72 P C 0.494 177.948 177.300 0.256 0.000 1.260 72 P CA 0.157 63.440 63.100 0.305 0.000 0.793 72 P CB 0.738 32.386 31.700 -0.086 0.000 1.048 73 G N 0.065 108.969 108.800 0.174 0.000 2.684 73 G HA2 0.251 4.211 3.960 0.000 0.000 0.255 73 G HA3 0.251 4.211 3.960 0.000 0.000 0.255 73 G C -2.422 172.492 174.900 0.023 0.000 1.219 73 G CA -1.100 44.061 45.100 0.102 0.000 0.901 73 G HN 0.330 nan 8.290 nan 0.000 0.548 74 P HA 0.113 nan 4.420 nan 0.000 0.258 74 P C 0.993 178.209 177.300 -0.140 0.000 1.172 74 P CA 1.765 64.788 63.100 -0.128 0.000 0.762 74 P CB 0.634 32.266 31.700 -0.114 0.000 0.764 75 G N 2.153 110.822 108.800 -0.218 0.000 2.220 75 G HA2 -0.248 3.712 3.960 0.000 0.000 0.269 75 G HA3 -0.248 3.712 3.960 0.000 0.000 0.269 75 G C 0.207 175.048 174.900 -0.100 0.000 0.977 75 G CA -0.185 44.806 45.100 -0.181 0.000 0.634 75 G HN 0.514 nan 8.290 nan 0.000 0.539 76 E N 1.942 122.107 120.200 -0.057 0.000 2.360 76 E HA 0.315 4.665 4.350 0.000 0.000 0.269 76 E C -1.836 174.768 176.600 0.007 0.000 1.022 76 E CA -1.347 55.047 56.400 -0.011 0.000 0.887 76 E CB 0.773 30.480 29.700 0.011 0.000 0.990 76 E HN 0.336 nan 8.360 nan 0.000 0.426 77 P HA 0.044 nan 4.420 nan 0.000 0.269 77 P C 0.186 177.542 177.300 0.093 0.000 1.215 77 P CA -0.242 62.933 63.100 0.125 0.000 0.780 77 P CB 0.497 32.270 31.700 0.121 0.000 0.898 78 G N 1.572 110.515 108.800 0.239 0.000 2.544 78 G HA2 0.246 4.206 3.960 0.000 0.000 0.242 78 G HA3 0.246 4.206 3.960 0.000 0.000 0.242 78 G C -0.467 174.457 174.900 0.039 0.000 1.247 78 G CA -0.471 44.697 45.100 0.114 0.000 0.840 78 G HN 0.240 nan 8.290 nan 0.000 0.578 79 F N 0.260 120.267 119.950 0.094 0.000 2.578 79 F HA 0.197 4.724 4.527 0.000 0.000 0.376 79 F C 0.603 176.377 175.800 -0.043 0.000 1.085 79 F CA -0.295 57.755 58.000 0.082 0.000 1.260 79 F CB 0.389 39.508 39.000 0.199 0.000 1.095 79 F HN 0.329 nan 8.300 nan 0.000 0.573 80 F N 5.477 125.437 119.950 0.017 0.000 2.420 80 F HA 0.551 5.078 4.527 0.000 0.000 0.352 80 F C -0.061 175.572 175.800 -0.278 0.000 1.108 80 F CA -0.353 57.567 58.000 -0.133 0.000 1.162 80 F CB 0.271 39.214 39.000 -0.094 0.000 1.118 80 F HN 0.363 nan 8.300 nan 0.000 0.510 81 R N 4.448 124.250 120.500 -1.162 0.000 2.692 81 R HA 0.230 4.570 4.340 0.000 0.000 0.269 81 R C -0.773 174.954 176.300 -0.955 0.000 1.030 81 R CA -0.318 55.191 56.100 -0.985 0.000 0.882 81 R CB 1.972 31.817 30.300 -0.760 0.000 1.250 81 R HN 0.892 nan 8.270 nan 0.000 0.465 82 D N -0.184 119.839 120.400 -0.628 0.000 1.576 82 D HA -0.133 4.507 4.640 0.000 0.000 0.261 82 D C -0.883 175.273 176.300 -0.239 0.000 0.548 82 D CA 0.610 54.346 54.000 -0.441 0.000 1.130 82 D CB -0.073 40.424 40.800 -0.505 0.000 1.454 82 D HN 0.546 nan 8.370 nan 0.000 0.804 83 Q N 0.735 120.395 119.800 -0.233 0.000 2.511 83 Q HA 0.410 4.750 4.340 0.000 0.000 0.289 83 Q C -1.597 174.339 176.000 -0.107 0.000 1.021 83 Q CA -0.875 54.853 55.803 -0.125 0.000 0.785 83 Q CB 1.850 30.551 28.738 -0.062 0.000 1.472 83 Q HN 0.030 nan 8.270 nan 0.000 0.411 84 D N 0.265 120.648 120.400 -0.028 0.000 2.423 84 D HA 0.325 4.965 4.640 0.000 0.000 0.238 84 D C 0.679 177.075 176.300 0.160 0.000 1.142 84 D CA 1.037 55.069 54.000 0.052 0.000 0.884 84 D CB 0.768 41.619 40.800 0.086 0.000 1.199 84 D HN 0.834 nan 8.370 nan 0.000 0.438 85 G N 0.835 109.833 108.800 0.329 0.000 3.698 85 G HA2 -0.043 3.917 3.960 0.000 0.000 0.222 85 G HA3 -0.043 3.917 3.960 0.000 0.000 0.222 85 G C -1.208 174.006 174.900 0.523 0.000 0.908 85 G CA -0.862 44.473 45.100 0.391 0.000 1.077 85 G HN 0.279 nan 8.290 nan 0.000 0.709 86 W N 0.477 122.128 121.300 0.585 0.000 2.362 86 W HA 0.739 5.399 4.660 0.000 0.000 0.316 86 W C -0.655 176.110 176.519 0.411 0.000 1.024 86 W CA -1.670 55.955 57.345 0.467 0.000 1.270 86 W CB 0.972 30.469 29.460 0.062 0.000 1.273 86 W HN 0.080 nan 8.180 nan 0.000 0.424 87 F N 5.646 125.692 119.950 0.160 0.000 2.361 87 F HA 0.266 4.793 4.527 0.000 0.000 0.364 87 F C 0.438 175.995 175.800 -0.406 0.000 1.117 87 F CA -0.850 56.831 58.000 -0.532 0.000 1.071 87 F CB 0.846 38.967 39.000 -1.465 0.000 1.188 87 F HN 0.370 nan 8.300 nan 0.000 0.464 88 D N 2.761 122.651 120.400 -0.851 0.000 2.696 88 D HA 0.351 4.991 4.640 0.000 0.000 0.269 88 D C 1.138 176.902 176.300 -0.894 0.000 1.319 88 D CA 0.224 53.738 54.000 -0.809 0.000 0.826 88 D CB 0.437 41.058 40.800 -0.298 0.000 1.086 88 D HN 0.780 nan 8.370 nan 0.000 0.481 89 G N -0.395 107.322 108.800 -1.805 0.000 2.307 89 G HA2 -0.194 3.766 3.960 0.000 0.000 0.210 89 G HA3 -0.194 3.766 3.960 0.000 0.000 0.210 89 G C -0.029 174.372 174.900 -0.831 0.000 1.005 89 G CA -0.271 44.312 45.100 -0.860 0.000 0.634 89 G HN 0.324 nan 8.290 nan 0.000 0.496 90 E N -1.041 118.586 120.200 -0.954 0.000 2.433 90 E HA 0.555 4.905 4.350 0.000 0.000 0.273 90 E C -1.212 174.934 176.600 -0.757 0.000 0.950 90 E CA -0.924 55.112 56.400 -0.606 0.000 0.796 90 E CB 1.130 30.626 29.700 -0.340 0.000 1.330 90 E HN 0.228 nan 8.360 nan 0.000 0.455 91 W N 1.084 122.181 121.300 -0.337 0.000 2.376 91 W HA 0.300 4.960 4.660 0.000 0.000 0.322 91 W C 0.515 176.758 176.519 -0.460 0.000 1.160 91 W CA -0.020 57.223 57.345 -0.170 0.000 1.218 91 W CB 0.811 30.264 29.460 -0.012 0.000 1.205 91 W HN 0.220 nan 8.180 nan 0.000 0.559 92 H N 1.900 121.217 119.070 0.412 0.000 2.806 92 H HA 0.135 4.691 4.556 0.000 0.000 0.367 92 H C 0.720 176.232 175.328 0.307 0.000 1.136 92 H CA -0.629 55.567 56.048 0.246 0.000 1.178 92 H CB 1.755 31.573 29.762 0.093 0.000 1.718 92 H HN 0.434 nan 8.280 nan 0.000 0.540 93 V N 0.002 120.097 119.914 0.301 0.000 2.515 93 V HA -0.064 4.056 4.120 0.000 0.000 0.250 93 V C 0.163 176.392 176.094 0.226 0.000 1.058 93 V CA 1.557 64.012 62.300 0.259 0.000 1.064 93 V CB -0.123 31.785 31.823 0.142 0.000 0.675 93 V HN 0.606 nan 8.190 nan 0.000 0.461 94 D N 0.096 120.485 120.400 -0.018 0.000 2.340 94 D HA 0.327 4.967 4.640 0.000 0.000 0.240 94 D C -0.340 175.345 176.300 -1.025 0.000 1.001 94 D CA -0.692 53.033 54.000 -0.458 0.000 0.888 94 D CB 1.715 42.306 40.800 -0.348 0.000 1.310 94 D HN 0.305 nan 8.370 nan 0.000 0.474 95 R N 1.590 120.849 120.500 -2.068 0.000 2.501 95 R HA 0.088 4.428 4.340 0.000 0.000 0.319 95 R C -2.010 173.720 176.300 -0.951 0.000 0.913 95 R CA -0.401 54.559 56.100 -1.900 0.000 1.104 95 R CB -0.240 28.708 30.300 -2.254 0.000 0.901 95 R HN 0.136 nan 8.270 nan 0.000 0.407 96 P HA 0.000 nan 4.420 nan 0.000 0.216 96 P CA 0.000 62.802 63.100 -0.496 0.000 0.800 96 P CB 0.000 31.398 31.700 -0.503 0.000 0.726