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 1eey_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 I N 2.180 122.738 120.570 -0.020 0.000 2.775 1 I HA -0.022 4.148 4.170 0.000 0.000 0.290 1 I C -0.227 175.925 176.117 0.058 0.000 1.203 1 I CA 0.848 62.136 61.300 -0.020 0.000 1.433 1 I CB 0.381 38.310 38.000 -0.119 0.000 1.354 1 I HN 0.537 nan 8.210 nan 0.000 0.579 2 Q N 6.621 126.478 119.800 0.095 0.000 2.269 2 Q HA 0.488 4.829 4.340 0.000 0.000 0.263 2 Q C -1.213 174.905 176.000 0.197 0.000 0.983 2 Q CA -0.863 55.053 55.803 0.189 0.000 0.777 2 Q CB 2.561 31.387 28.738 0.146 0.000 1.273 2 Q HN 0.521 nan 8.270 nan 0.000 0.440 3 R N 0.728 121.397 120.500 0.282 0.000 2.494 3 R HA 0.430 4.770 4.340 0.000 0.000 0.305 3 R C -0.442 175.998 176.300 0.233 0.000 0.959 3 R CA -0.437 55.794 56.100 0.218 0.000 0.864 3 R CB 2.089 32.502 30.300 0.187 0.000 1.159 3 R HN 0.340 nan 8.270 nan 0.000 0.446 4 T N 4.252 118.901 114.554 0.159 0.000 2.869 4 T HA 0.293 4.643 4.350 0.000 0.000 0.295 4 T C -2.135 172.596 174.700 0.053 0.000 0.987 4 T CA -1.763 60.398 62.100 0.100 0.000 1.109 4 T CB 0.620 69.546 68.868 0.096 0.000 0.932 4 T HN 0.338 nan 8.240 nan 0.000 0.518 5 P HA 0.232 nan 4.420 nan 0.000 0.276 5 P C -0.714 176.591 177.300 0.009 0.000 1.230 5 P CA -0.346 62.745 63.100 -0.015 0.000 0.776 5 P CB 0.712 32.221 31.700 -0.318 0.000 0.888 6 K N 2.828 123.261 120.400 0.054 0.000 2.118 6 K HA 0.558 4.878 4.320 0.000 0.000 0.264 6 K C 0.049 176.670 176.600 0.034 0.000 1.000 6 K CA -0.646 55.670 56.287 0.049 0.000 0.929 6 K CB 0.754 33.294 32.500 0.067 0.000 1.021 6 K HN 0.464 nan 8.250 nan 0.000 0.463 7 I N 1.836 122.441 120.570 0.058 0.000 2.569 7 I HA 0.210 4.380 4.170 0.000 0.000 0.290 7 I C -0.798 175.411 176.117 0.153 0.000 1.088 7 I CA -0.688 60.662 61.300 0.082 0.000 1.047 7 I CB 2.102 40.127 38.000 0.043 0.000 1.237 7 I HN 0.382 nan 8.210 nan 0.000 0.421 8 Q N 4.735 124.687 119.800 0.253 0.000 2.304 8 Q HA 0.562 4.902 4.340 0.000 0.000 0.270 8 Q C -1.454 174.833 176.000 0.478 0.000 1.035 8 Q CA -0.688 55.316 55.803 0.336 0.000 0.781 8 Q CB 3.763 32.690 28.738 0.315 0.000 1.261 8 Q HN 0.485 nan 8.270 nan 0.000 0.444 9 V N 5.088 125.264 119.914 0.437 0.000 2.409 9 V HA 0.721 4.841 4.120 0.000 0.000 0.291 9 V C -1.788 174.639 176.094 0.554 0.000 1.020 9 V CA -0.168 62.342 62.300 0.350 0.000 0.848 9 V CB 0.685 32.657 31.823 0.249 0.000 0.990 9 V HN 0.747 nan 8.190 nan 0.000 0.430 10 Y N 2.590 122.991 120.300 0.169 0.000 2.725 10 Y HA 0.820 5.370 4.550 -0.000 0.000 0.333 10 Y C -0.448 175.470 175.900 0.029 0.000 1.242 10 Y CA -0.906 57.357 58.100 0.271 0.000 1.059 10 Y CB 0.832 39.429 38.460 0.230 0.000 1.306 10 Y HN 0.621 nan 8.280 nan 0.000 0.454 11 S N 0.460 116.305 115.700 0.241 0.000 2.593 11 S HA 0.457 4.928 4.470 0.000 0.000 0.297 11 S C 0.723 175.421 174.600 0.163 0.000 1.112 11 S CA -0.553 57.702 58.200 0.092 0.000 1.043 11 S CB 2.212 65.611 63.200 0.331 0.000 1.054 11 S HN 1.023 nan 8.310 nan 0.000 0.516 12 R N 0.613 121.152 120.500 0.065 0.000 2.081 12 R HA -0.044 4.297 4.340 0.000 0.000 0.235 12 R C 0.113 176.293 176.300 -0.200 0.000 1.131 12 R CA 1.199 57.241 56.100 -0.097 0.000 0.960 12 R CB -0.154 30.006 30.300 -0.233 0.000 0.856 12 R HN 0.779 nan 8.270 nan 0.000 0.436 13 H N -0.604 118.571 119.070 0.174 0.000 2.670 13 H HA 0.356 4.912 4.556 0.000 0.000 0.361 13 H C -2.342 173.088 175.328 0.170 0.000 1.169 13 H CA -2.691 53.441 56.048 0.140 0.000 1.198 13 H CB 1.377 31.206 29.762 0.111 0.000 1.700 13 H HN 0.010 nan 8.280 nan 0.000 0.542 14 P HA 0.007 nan 4.420 nan 0.000 0.265 14 P C -0.655 176.781 177.300 0.227 0.000 1.187 14 P CA 0.041 63.271 63.100 0.217 0.000 0.766 14 P CB 0.405 32.193 31.700 0.148 0.000 0.820 15 A N 3.481 126.460 122.820 0.265 0.000 2.454 15 A HA 0.203 4.523 4.320 0.000 0.000 0.260 15 A C 0.035 177.704 177.584 0.142 0.000 1.106 15 A CA 0.131 52.329 52.037 0.269 0.000 0.780 15 A CB -0.265 19.007 19.000 0.453 0.000 1.044 15 A HN 0.538 nan 8.150 nan 0.000 0.498 16 E N 2.761 123.010 120.200 0.082 0.000 2.265 16 E HA 0.156 4.506 4.350 0.000 0.000 0.262 16 E C -1.058 175.547 176.600 0.008 0.000 0.889 16 E CA -1.008 55.416 56.400 0.039 0.000 0.789 16 E CB 1.265 30.977 29.700 0.020 0.000 1.221 16 E HN 0.711 nan 8.360 nan 0.000 0.414 17 N N 1.359 120.072 118.700 0.021 0.000 2.357 17 N HA 0.011 4.751 4.740 0.000 0.000 0.257 17 N C 1.100 176.600 175.510 -0.017 0.000 1.250 17 N CA 1.511 54.566 53.050 0.009 0.000 0.862 17 N CB 1.043 39.547 38.487 0.028 0.000 1.066 17 N HN 0.953 nan 8.380 nan 0.000 0.468 18 G N 1.392 110.168 108.800 -0.039 0.000 2.225 18 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 18 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 18 G C -0.142 174.719 174.900 -0.065 0.000 0.988 18 G CA 0.071 45.145 45.100 -0.043 0.000 0.625 18 G HN 0.558 nan 8.290 nan 0.000 0.527 19 K N 1.029 121.379 120.400 -0.084 0.000 2.206 19 K HA 0.584 4.904 4.320 0.000 0.000 0.264 19 K C 0.262 176.777 176.600 -0.142 0.000 0.967 19 K CA -0.257 55.976 56.287 -0.090 0.000 0.844 19 K CB 1.926 34.388 32.500 -0.064 0.000 1.099 19 K HN 0.123 nan 8.250 nan 0.000 0.441 20 S N 2.317 117.945 115.700 -0.121 0.000 2.558 20 S HA 0.013 4.483 4.470 0.000 0.000 0.288 20 S C -0.105 174.435 174.600 -0.099 0.000 1.318 20 S CA 0.124 58.239 58.200 -0.141 0.000 1.056 20 S CB 0.061 63.207 63.200 -0.090 0.000 0.853 20 S HN 0.690 nan 8.310 nan 0.000 0.505 21 N N 1.385 120.010 118.700 -0.126 0.000 3.449 21 N HA 0.486 5.226 4.740 0.000 0.000 0.312 21 N C -2.104 173.514 175.510 0.181 0.000 1.582 21 N CA -0.498 52.626 53.050 0.124 0.000 0.850 21 N CB 0.676 39.169 38.487 0.010 0.000 1.822 21 N HN 0.502 nan 8.380 nan 0.000 0.577 22 F N 0.868 120.999 119.950 0.302 0.000 2.547 22 F HA 0.496 5.023 4.527 0.000 0.000 0.316 22 F C -0.302 175.436 175.800 -0.104 0.000 1.121 22 F CA -0.697 57.392 58.000 0.148 0.000 0.911 22 F CB 1.647 40.659 39.000 0.020 0.000 1.179 22 F HN 0.213 nan 8.300 nan 0.000 0.443 23 L N 5.405 126.356 121.223 -0.453 0.000 2.265 23 L HA 0.514 4.855 4.340 0.000 0.000 0.289 23 L C -0.774 175.813 176.870 -0.472 0.000 1.033 23 L CA -0.165 54.091 54.840 -0.973 0.000 0.814 23 L CB 0.074 41.084 42.059 -1.749 0.000 1.203 23 L HN 0.448 nan 8.230 nan 0.000 0.423 24 N N 3.608 121.995 118.700 -0.523 0.000 2.443 24 N HA 0.477 5.217 4.740 0.000 0.000 0.293 24 N C -1.325 173.961 175.510 -0.373 0.000 1.159 24 N CA -0.366 52.423 53.050 -0.436 0.000 0.904 24 N CB 1.915 39.923 38.487 -0.799 0.000 1.214 24 N HN 0.605 nan 8.380 nan 0.000 0.513 25 c N 2.564 121.130 118.600 -0.058 0.000 2.522 25 c HA 0.385 4.955 4.570 0.000 0.000 0.344 25 c C -1.305 172.973 174.090 0.314 0.000 1.104 25 c CA -0.759 55.632 56.329 0.102 0.000 1.317 25 c CB -1.081 41.462 42.510 0.054 0.000 1.896 25 c HN 0.687 nan 8.230 nan 0.000 0.443 26 Y N 6.561 127.025 120.300 0.274 0.000 2.335 26 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 26 Y C -0.098 175.961 175.900 0.266 0.000 0.987 26 Y CA -0.554 57.739 58.100 0.322 0.000 1.140 26 Y CB 1.347 40.048 38.460 0.402 0.000 1.173 26 Y HN 0.685 nan 8.280 nan 0.000 0.486 27 V N 3.697 123.571 119.914 -0.065 0.000 2.459 27 V HA 0.941 5.061 4.120 0.000 0.000 0.295 27 V C -0.549 175.515 176.094 -0.051 0.000 1.029 27 V CA -0.245 62.006 62.300 -0.081 0.000 0.874 27 V CB 0.855 32.607 31.823 -0.117 0.000 0.985 27 V HN 0.850 nan 8.190 nan 0.000 0.438 28 S N 1.903 117.620 115.700 0.029 0.000 2.671 28 S HA 0.855 5.325 4.470 0.000 0.000 0.277 28 S C 0.711 175.456 174.600 0.241 0.000 1.165 28 S CA -0.052 58.222 58.200 0.123 0.000 0.822 28 S CB 1.173 64.280 63.200 -0.155 0.000 1.150 28 S HN 2.612 nan 8.310 nan 0.000 0.479 29 G N 0.275 109.161 108.800 0.144 0.000 2.168 29 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 29 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 29 G C -0.174 174.828 174.900 0.171 0.000 0.997 29 G CA 0.833 46.004 45.100 0.118 0.000 0.708 29 G HN 1.564 nan 8.290 nan 0.000 0.520 30 F N -1.198 118.796 119.950 0.073 0.000 2.411 30 F HA 0.920 5.447 4.527 0.001 0.000 0.324 30 F C 0.195 176.167 175.800 0.287 0.000 1.086 30 F CA -1.851 56.166 58.000 0.029 0.000 1.028 30 F CB 1.335 40.162 39.000 -0.288 0.000 1.284 30 F HN 0.221 nan 8.300 nan 0.000 0.501 31 H N 0.496 119.823 119.070 0.429 0.000 3.136 31 H HA 0.244 4.800 4.556 0.000 0.000 0.313 31 H C -3.079 172.540 175.328 0.486 0.000 1.103 31 H CA -1.266 55.054 56.048 0.453 0.000 1.437 31 H CB 2.649 32.544 29.762 0.223 0.000 2.063 31 H HN 0.497 nan 8.280 nan 0.000 0.495 32 P HA 0.001 nan 4.420 nan 0.000 0.282 32 P C 0.745 178.157 177.300 0.187 0.000 1.286 32 P CA 0.093 63.327 63.100 0.223 0.000 0.777 32 P CB 0.781 32.569 31.700 0.148 0.000 1.184 33 S N -2.256 113.267 115.700 -0.295 0.000 2.461 33 S HA -0.059 4.411 4.470 0.000 0.000 0.228 33 S C 0.424 175.014 174.600 -0.018 0.000 1.005 33 S CA 0.354 58.258 58.200 -0.494 0.000 0.942 33 S CB -1.052 61.375 63.200 -1.287 0.000 0.776 33 S HN 0.316 nan 8.310 nan 0.000 0.514 34 D N 1.643 122.034 120.400 -0.014 0.000 2.451 34 D HA 0.445 5.085 4.640 0.000 0.000 0.254 34 D C -0.517 175.827 176.300 0.073 0.000 1.204 34 D CA 0.667 54.665 54.000 -0.003 0.000 0.896 34 D CB 0.318 41.094 40.800 -0.041 0.000 1.136 34 D HN 0.462 nan 8.370 nan 0.000 0.499 35 I N 1.071 121.650 120.570 0.016 0.000 2.918 35 I HA 0.235 4.406 4.170 0.000 0.000 0.301 35 I C -1.425 174.629 176.117 -0.106 0.000 1.312 35 I CA -0.779 60.492 61.300 -0.048 0.000 1.007 35 I CB 2.074 39.904 38.000 -0.283 0.000 1.281 35 I HN 0.136 nan 8.210 nan 0.000 0.440 36 E N 6.071 126.184 120.200 -0.144 0.000 2.165 36 E HA 0.610 4.960 4.350 0.000 0.000 0.266 36 E C -2.008 174.425 176.600 -0.279 0.000 0.889 36 E CA -0.586 55.716 56.400 -0.163 0.000 0.756 36 E CB 1.917 31.554 29.700 -0.105 0.000 1.131 36 E HN 0.411 nan 8.360 nan 0.000 0.411 37 V N 4.623 124.275 119.914 -0.436 0.000 2.577 37 V HA 0.417 4.537 4.120 0.000 0.000 0.303 37 V C -0.706 175.100 176.094 -0.479 0.000 1.042 37 V CA -0.900 61.022 62.300 -0.630 0.000 0.872 37 V CB 1.978 32.998 31.823 -1.337 0.000 0.998 37 V HN 0.711 nan 8.190 nan 0.000 0.423 38 D N 3.472 123.703 120.400 -0.281 0.000 2.671 38 D HA 0.612 5.252 4.640 0.000 0.000 0.232 38 D C -0.909 175.326 176.300 -0.108 0.000 1.114 38 D CA -0.343 53.565 54.000 -0.153 0.000 0.858 38 D CB 2.968 43.712 40.800 -0.094 0.000 1.544 38 D HN 0.309 nan 8.370 nan 0.000 0.471 39 L N 1.707 122.891 121.223 -0.063 0.000 2.309 39 L HA 0.538 4.878 4.340 0.000 0.000 0.282 39 L C -0.402 176.466 176.870 -0.004 0.000 1.036 39 L CA -0.712 54.104 54.840 -0.040 0.000 0.806 39 L CB 1.217 43.240 42.059 -0.060 0.000 1.220 39 L HN 0.118 nan 8.230 nan 0.000 0.429 40 L N 3.334 124.573 121.223 0.026 0.000 2.362 40 L HA 0.562 4.902 4.340 0.000 0.000 0.271 40 L C -0.439 176.442 176.870 0.019 0.000 1.002 40 L CA -0.688 54.164 54.840 0.019 0.000 0.818 40 L CB 2.185 44.244 42.059 0.000 0.000 1.298 40 L HN 0.498 nan 8.230 nan 0.000 0.420 41 K N 3.041 123.406 120.400 -0.057 0.000 2.425 41 K HA 0.286 4.606 4.320 0.000 0.000 0.259 41 K C -0.447 176.026 176.600 -0.212 0.000 0.978 41 K CA -0.460 55.661 56.287 -0.277 0.000 0.883 41 K CB 0.624 33.031 32.500 -0.156 0.000 1.110 41 K HN 0.666 nan 8.250 nan 0.000 0.436 42 N N 3.314 121.869 118.700 -0.242 0.000 2.727 42 N HA -0.226 4.514 4.740 0.000 0.000 0.249 42 N C 0.561 176.028 175.510 -0.072 0.000 1.048 42 N CA 1.499 54.471 53.050 -0.130 0.000 0.714 42 N CB -1.206 37.213 38.487 -0.114 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -0.654 108.112 108.800 -0.057 0.000 2.253 43 G HA2 -0.352 3.608 3.960 0.000 0.000 0.251 43 G HA3 -0.352 3.608 3.960 0.000 0.000 0.251 43 G C -0.178 174.705 174.900 -0.028 0.000 0.998 43 G CA 0.642 45.723 45.100 -0.032 0.000 0.621 43 G HN 0.660 nan 8.290 nan 0.000 0.524 44 E N 0.695 120.874 120.200 -0.034 0.000 2.216 44 E HA 0.494 4.844 4.350 0.000 0.000 0.279 44 E C 0.541 177.132 176.600 -0.015 0.000 0.997 44 E CA -0.959 55.428 56.400 -0.023 0.000 0.817 44 E CB 0.549 30.236 29.700 -0.021 0.000 1.096 44 E HN 0.314 nan 8.360 nan 0.000 0.393 45 R N 4.997 125.490 120.500 -0.012 0.000 2.458 45 R HA 0.080 4.420 4.340 0.000 0.000 0.303 45 R C -0.171 176.128 176.300 -0.001 0.000 1.013 45 R CA -0.094 56.000 56.100 -0.010 0.000 1.026 45 R CB 0.166 30.458 30.300 -0.014 0.000 0.948 45 R HN 0.540 nan 8.270 nan 0.000 0.417 46 I N 5.141 125.714 120.570 0.005 0.000 2.471 46 I HA -0.057 4.113 4.170 0.000 0.000 0.286 46 I C 1.159 177.278 176.117 0.003 0.000 1.079 46 I CA 0.198 61.506 61.300 0.014 0.000 1.398 46 I CB 1.315 39.328 38.000 0.021 0.000 1.403 46 I HN 0.734 nan 8.210 nan 0.000 0.530 47 E N 4.155 124.358 120.200 0.004 0.000 2.046 47 E HA -0.089 4.261 4.350 0.000 0.000 0.190 47 E C 0.857 177.454 176.600 -0.005 0.000 0.982 47 E CA 0.776 57.177 56.400 0.001 0.000 0.800 47 E CB 0.123 29.824 29.700 0.001 0.000 0.756 47 E HN 0.289 nan 8.360 nan 0.000 0.449 48 K N 2.193 122.587 120.400 -0.010 0.000 2.187 48 K HA 0.157 4.477 4.320 0.000 0.000 0.242 48 K C -1.441 175.132 176.600 -0.045 0.000 1.179 48 K CA -0.006 56.267 56.287 -0.023 0.000 1.097 48 K CB -0.129 32.360 32.500 -0.017 0.000 1.634 48 K HN -0.093 nan 8.250 nan 0.000 0.335 49 V N 3.278 123.162 119.914 -0.050 0.000 2.540 49 V HA 0.359 4.479 4.120 0.000 0.000 0.302 49 V C -0.100 175.899 176.094 -0.158 0.000 1.035 49 V CA -0.888 61.361 62.300 -0.084 0.000 0.873 49 V CB 1.972 33.798 31.823 0.006 0.000 0.992 49 V HN 0.518 nan 8.190 nan 0.000 0.428 50 E N 2.525 122.468 120.200 -0.428 0.000 2.299 50 E HA 0.756 5.106 4.350 0.000 0.000 0.260 50 E C -1.371 174.780 176.600 -0.748 0.000 0.944 50 E CA -0.862 55.181 56.400 -0.594 0.000 0.815 50 E CB 2.329 31.645 29.700 -0.640 0.000 1.252 50 E HN 0.975 nan 8.360 nan 0.000 0.418 51 H N -2.362 116.390 119.070 -0.528 0.000 2.961 51 H HA 0.442 4.998 4.556 0.000 0.000 0.371 51 H C -0.702 174.543 175.328 -0.138 0.000 1.190 51 H CA -1.084 54.660 56.048 -0.507 0.000 1.138 51 H CB 0.799 29.839 29.762 -1.204 0.000 1.816 51 H HN 0.435 nan 8.280 nan 0.000 0.551 52 S N 0.756 116.568 115.700 0.187 0.000 2.606 52 S HA 0.093 4.563 4.470 0.000 0.000 0.257 52 S C -0.271 174.440 174.600 0.184 0.000 1.327 52 S CA -0.621 57.692 58.200 0.189 0.000 0.984 52 S CB 0.332 63.666 63.200 0.222 0.000 0.941 52 S HN 0.691 nan 8.310 nan 0.000 0.576 53 D N 0.799 121.269 120.400 0.116 0.000 2.304 53 D HA 0.213 4.853 4.640 0.000 0.000 0.250 53 D C 0.081 176.413 176.300 0.053 0.000 1.107 53 D CA -0.417 53.636 54.000 0.089 0.000 0.885 53 D CB 0.684 41.513 40.800 0.048 0.000 1.192 53 D HN 0.463 nan 8.370 nan 0.000 0.436 54 L N 2.146 123.394 121.223 0.043 0.000 2.601 54 L HA 0.016 4.356 4.340 0.000 0.000 0.277 54 L C 0.217 177.073 176.870 -0.023 0.000 1.219 54 L CA 1.083 55.927 54.840 0.007 0.000 0.915 54 L CB 0.073 42.130 42.059 -0.004 0.000 1.160 54 L HN 0.308 nan 8.230 nan 0.000 0.494 55 S N 3.857 119.444 115.700 -0.188 0.000 2.720 55 S HA 0.892 5.362 4.470 0.000 0.000 0.287 55 S C -1.150 173.187 174.600 -0.438 0.000 1.168 55 S CA -0.455 57.508 58.200 -0.395 0.000 0.832 55 S CB 0.934 63.777 63.200 -0.595 0.000 1.166 55 S HN 0.544 nan 8.310 nan 0.000 0.493 56 F N -0.660 119.068 119.950 -0.370 0.000 2.645 56 F HA 0.811 5.338 4.527 0.000 0.000 0.310 56 F C -0.181 175.632 175.800 0.021 0.000 1.102 56 F CA -0.952 56.898 58.000 -0.250 0.000 0.952 56 F CB 0.848 39.622 39.000 -0.377 0.000 1.326 56 F HN 0.404 nan 8.300 nan 0.000 0.456 57 S N 0.503 116.381 115.700 0.297 0.000 2.671 57 S HA 0.286 4.756 4.470 0.000 0.000 0.272 57 S C 0.950 175.543 174.600 -0.011 0.000 1.174 57 S CA -0.828 57.463 58.200 0.153 0.000 1.004 57 S CB 1.042 64.311 63.200 0.115 0.000 1.077 57 S HN 0.719 nan 8.310 nan 0.000 0.553 58 K N 0.956 121.284 120.400 -0.121 0.000 2.152 58 K HA -0.150 4.170 4.320 0.000 0.000 0.206 58 K C 0.882 177.186 176.600 -0.492 0.000 1.048 58 K CA 1.643 57.756 56.287 -0.290 0.000 0.933 58 K CB -0.285 32.097 32.500 -0.196 0.000 0.721 58 K HN 0.632 nan 8.250 nan 0.000 0.447 59 D N -1.491 118.738 120.400 -0.285 0.000 2.325 59 D HA -0.104 4.536 4.640 0.000 0.000 0.234 59 D C -0.278 175.949 176.300 -0.122 0.000 1.122 59 D CA -0.134 53.725 54.000 -0.236 0.000 0.850 59 D CB -0.602 40.160 40.800 -0.064 0.000 0.921 59 D HN 0.407 nan 8.370 nan 0.000 0.513 60 W N -0.127 121.133 121.300 -0.065 0.000 1.839 60 W HA -0.305 4.355 4.660 -0.000 0.000 0.248 60 W C 0.417 176.697 176.519 -0.399 0.000 0.999 60 W CA 0.487 57.657 57.345 -0.291 0.000 0.444 60 W CB -2.413 26.836 29.460 -0.351 0.000 2.008 60 W HN 0.216 nan 8.180 nan 0.000 1.324 61 S N 0.911 116.587 115.700 -0.039 0.000 2.564 61 S HA 0.554 5.024 4.470 0.000 0.000 0.278 61 S C -0.116 174.306 174.600 -0.297 0.000 1.333 61 S CA -0.643 57.486 58.200 -0.119 0.000 1.048 61 S CB 0.709 63.912 63.200 0.006 0.000 0.900 61 S HN 0.076 nan 8.310 nan 0.000 0.505 62 F N 1.642 121.371 119.950 -0.369 0.000 2.378 62 F HA 0.544 5.071 4.527 0.000 0.000 0.319 62 F C 0.243 175.726 175.800 -0.529 0.000 1.155 62 F CA -0.588 57.069 58.000 -0.571 0.000 1.157 62 F CB 0.613 39.032 39.000 -0.969 0.000 1.252 62 F HN 0.760 nan 8.300 nan 0.000 0.550 63 Y N -0.436 119.866 120.300 0.003 0.000 2.479 63 Y HA 0.798 5.348 4.550 -0.000 0.000 0.338 63 Y C -2.081 173.964 175.900 0.241 0.000 1.055 63 Y CA -1.889 56.273 58.100 0.103 0.000 1.023 63 Y CB 0.855 39.349 38.460 0.056 0.000 1.287 63 Y HN 0.489 nan 8.280 nan 0.000 0.447 64 L N 4.174 125.683 121.223 0.476 0.000 2.434 64 L HA 0.571 4.911 4.340 0.000 0.000 0.260 64 L C -1.640 175.525 176.870 0.491 0.000 0.983 64 L CA -1.188 53.899 54.840 0.412 0.000 0.820 64 L CB 2.617 44.885 42.059 0.348 0.000 1.361 64 L HN 0.741 nan 8.230 nan 0.000 0.410 65 L N 2.303 123.792 121.223 0.442 0.000 2.316 65 L HA 0.510 4.850 4.340 0.000 0.000 0.280 65 L C -1.382 175.709 176.870 0.367 0.000 1.006 65 L CA 0.024 55.161 54.840 0.495 0.000 0.836 65 L CB 0.795 43.109 42.059 0.424 0.000 1.221 65 L HN 0.251 nan 8.230 nan 0.000 0.418 66 Y N 5.543 126.014 120.300 0.285 0.000 2.342 66 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 66 Y C -0.496 175.491 175.900 0.145 0.000 1.067 66 Y CA -0.119 58.069 58.100 0.146 0.000 1.128 66 Y CB 1.327 39.818 38.460 0.052 0.000 1.200 66 Y HN 0.599 nan 8.280 nan 0.000 0.464 67 Y N -0.847 119.531 120.300 0.130 0.000 2.609 67 Y HA 0.785 5.335 4.550 0.000 0.000 0.336 67 Y C -0.989 174.955 175.900 0.073 0.000 1.129 67 Y CA -1.305 56.827 58.100 0.054 0.000 1.040 67 Y CB 1.832 40.328 38.460 0.060 0.000 1.310 67 Y HN 0.506 nan 8.280 nan 0.000 0.460 68 T N 0.700 115.344 114.554 0.151 0.000 2.942 68 T HA 0.326 4.676 4.350 0.000 0.000 0.327 68 T C -1.571 173.069 174.700 -0.100 0.000 1.360 68 T CA -0.716 61.400 62.100 0.027 0.000 1.055 68 T CB 1.422 70.238 68.868 -0.088 0.000 1.261 68 T HN 0.808 nan 8.240 nan 0.000 0.485 69 E N 2.223 122.255 120.200 -0.280 0.000 2.383 69 E HA 0.537 4.887 4.350 0.000 0.000 0.264 69 E C -0.601 175.925 176.600 -0.124 0.000 1.050 69 E CA -0.165 55.888 56.400 -0.579 0.000 0.896 69 E CB 0.549 29.893 29.700 -0.592 0.000 0.982 69 E HN 0.449 nan 8.360 nan 0.000 0.424 70 F N -1.652 118.053 119.950 -0.408 0.000 2.770 70 F HA 0.428 4.955 4.527 -0.000 0.000 0.313 70 F C -1.504 174.160 175.800 -0.227 0.000 1.154 70 F CA -1.253 56.572 58.000 -0.292 0.000 0.923 70 F CB 1.014 39.762 39.000 -0.420 0.000 1.301 70 F HN 0.123 nan 8.300 nan 0.000 0.449 71 T N 4.159 118.436 114.554 -0.461 0.000 2.934 71 T HA 0.474 4.824 4.350 0.000 0.000 0.328 71 T C -2.856 171.577 174.700 -0.445 0.000 1.068 71 T CA -1.047 60.761 62.100 -0.487 0.000 1.018 71 T CB 1.336 70.086 68.868 -0.196 0.000 1.009 71 T HN 0.536 nan 8.240 nan 0.000 0.471 72 P HA 0.277 nan 4.420 nan 0.000 0.271 72 P C -0.160 177.162 177.300 0.036 0.000 1.218 72 P CA -0.166 62.844 63.100 -0.151 0.000 0.780 72 P CB 0.886 32.564 31.700 -0.037 0.000 0.901 73 T N -2.413 112.244 114.554 0.171 0.000 2.773 73 T HA 0.262 4.612 4.350 0.000 0.000 0.278 73 T C 1.010 175.792 174.700 0.137 0.000 1.011 73 T CA -0.586 61.584 62.100 0.116 0.000 1.014 73 T CB 1.496 70.424 68.868 0.100 0.000 1.293 73 T HN 0.415 nan 8.240 nan 0.000 0.554 74 E N 0.268 120.521 120.200 0.088 0.000 2.107 74 E HA -0.100 4.250 4.350 0.000 0.000 0.191 74 E C 1.829 178.475 176.600 0.078 0.000 0.982 74 E CA 1.187 57.630 56.400 0.072 0.000 0.809 74 E CB 0.010 29.736 29.700 0.043 0.000 0.756 74 E HN 0.709 nan 8.360 nan 0.000 0.459 75 K N -0.150 120.295 120.400 0.074 0.000 2.323 75 K HA 0.074 4.394 4.320 0.000 0.000 0.197 75 K C 0.202 176.842 176.600 0.067 0.000 1.043 75 K CA 0.165 56.487 56.287 0.059 0.000 0.997 75 K CB 0.286 32.808 32.500 0.036 0.000 0.807 75 K HN -0.147 nan 8.250 nan 0.000 0.497 76 D N 2.854 123.316 120.400 0.102 0.000 2.425 76 D HA 0.039 4.679 4.640 0.000 0.000 0.247 76 D C -0.615 175.736 176.300 0.085 0.000 1.147 76 D CA 0.535 54.565 54.000 0.051 0.000 0.879 76 D CB 0.953 41.819 40.800 0.112 0.000 1.179 76 D HN 0.270 nan 8.370 nan 0.000 0.456 77 E N 1.474 121.624 120.200 -0.083 0.000 2.179 77 E HA 0.358 4.708 4.350 0.000 0.000 0.275 77 E C -0.823 175.669 176.600 -0.181 0.000 0.945 77 E CA -0.623 55.790 56.400 0.022 0.000 0.792 77 E CB 1.353 31.064 29.700 0.018 0.000 1.125 77 E HN 0.344 nan 8.360 nan 0.000 0.397 78 Y N 0.356 120.828 120.300 0.287 0.000 2.570 78 Y HA 0.723 5.274 4.550 0.001 0.000 0.345 78 Y C -0.019 175.990 175.900 0.180 0.000 1.014 78 Y CA -0.730 57.478 58.100 0.180 0.000 1.063 78 Y CB 2.338 40.849 38.460 0.085 0.000 1.272 78 Y HN 0.598 nan 8.280 nan 0.000 0.477 79 A N 0.325 123.280 122.820 0.225 0.000 2.601 79 A HA 0.614 4.934 4.320 0.000 0.000 0.291 79 A C -1.956 175.674 177.584 0.077 0.000 1.075 79 A CA -0.755 51.376 52.037 0.157 0.000 0.671 79 A CB 0.956 20.020 19.000 0.108 0.000 1.277 79 A HN 0.851 nan 8.150 nan 0.000 0.417 80 c N 0.986 119.620 118.600 0.056 0.000 2.351 80 c HA 0.851 5.421 4.570 0.000 0.000 0.326 80 c C 0.063 174.141 174.090 -0.020 0.000 1.272 80 c CA -0.442 55.886 56.329 -0.001 0.000 1.650 80 c CB 0.410 42.920 42.510 0.001 0.000 2.257 80 c HN 0.906 nan 8.230 nan 0.000 0.505 81 R N 4.640 125.105 120.500 -0.058 0.000 2.387 81 R HA 0.798 5.138 4.340 0.000 0.000 0.314 81 R C -1.659 174.573 176.300 -0.113 0.000 0.958 81 R CA -0.334 55.727 56.100 -0.064 0.000 0.846 81 R CB 1.431 31.700 30.300 -0.053 0.000 1.147 81 R HN 0.677 nan 8.270 nan 0.000 0.447 82 V N 3.815 123.667 119.914 -0.103 0.000 2.789 82 V HA 0.463 4.583 4.120 0.000 0.000 0.311 82 V C -0.643 175.393 176.094 -0.097 0.000 1.073 82 V CA -0.927 61.287 62.300 -0.144 0.000 0.921 82 V CB 2.113 33.836 31.823 -0.167 0.000 1.009 82 V HN 0.887 nan 8.190 nan 0.000 0.426 83 N N 1.040 119.681 118.700 -0.099 0.000 2.229 83 N HA 0.724 5.464 4.740 0.000 0.000 0.298 83 N C -1.699 173.813 175.510 0.003 0.000 1.114 83 N CA -0.525 52.499 53.050 -0.043 0.000 0.776 83 N CB 2.114 40.572 38.487 -0.048 0.000 1.501 83 N HN 0.938 nan 8.380 nan 0.000 0.474 84 H N 0.876 119.890 119.070 -0.092 0.000 3.037 84 H HA 0.123 4.679 4.556 -0.000 0.000 0.336 84 H C -0.043 175.269 175.328 -0.027 0.000 1.323 84 H CA -0.590 55.413 56.048 -0.076 0.000 1.159 84 H CB 1.053 30.755 29.762 -0.101 0.000 1.882 84 H HN 0.212 nan 8.280 nan 0.000 0.535 85 V N 2.187 121.776 119.914 -0.540 0.000 2.546 85 V HA -0.206 3.914 4.120 0.000 0.000 0.254 85 V C 1.595 177.628 176.094 -0.102 0.000 1.076 85 V CA 3.114 65.241 62.300 -0.288 0.000 1.087 85 V CB -0.762 30.875 31.823 -0.310 0.000 0.674 85 V HN 0.973 nan 8.190 nan 0.000 0.470 86 T N -2.231 112.345 114.554 0.036 0.000 3.148 86 T HA 0.218 4.568 4.350 0.000 0.000 0.253 86 T C 0.409 175.174 174.700 0.108 0.000 1.134 86 T CA 0.081 62.271 62.100 0.150 0.000 1.051 86 T CB -0.401 68.643 68.868 0.294 0.000 0.959 86 T HN 0.372 nan 8.240 nan 0.000 0.525 87 L N 2.106 123.377 121.223 0.080 0.000 2.305 87 L HA 0.422 4.762 4.340 0.000 0.000 0.284 87 L C 1.431 178.313 176.870 0.020 0.000 1.013 87 L CA -0.758 54.111 54.840 0.049 0.000 0.819 87 L CB 1.946 44.033 42.059 0.047 0.000 1.227 87 L HN 0.155 nan 8.230 nan 0.000 0.417 88 S N 1.401 117.110 115.700 0.016 0.000 2.406 88 S HA 0.041 4.511 4.470 0.000 0.000 0.228 88 S C 0.659 175.260 174.600 0.001 0.000 1.020 88 S CA 0.288 58.491 58.200 0.006 0.000 0.965 88 S CB 0.107 63.311 63.200 0.008 0.000 0.798 88 S HN 0.624 nan 8.310 nan 0.000 0.488 89 Q N 1.534 121.336 119.800 0.003 0.000 2.375 89 Q HA 0.516 4.857 4.340 0.000 0.000 0.271 89 Q C -3.058 172.940 176.000 -0.004 0.000 1.074 89 Q CA -2.571 53.231 55.803 -0.002 0.000 0.808 89 Q CB 1.553 30.292 28.738 0.000 0.000 1.327 89 Q HN 0.169 nan 8.270 nan 0.000 0.441 90 P HA 0.033 nan 4.420 nan 0.000 0.264 90 P C -0.418 176.874 177.300 -0.014 0.000 1.193 90 P CA -0.098 62.990 63.100 -0.019 0.000 0.763 90 P CB 0.576 32.260 31.700 -0.027 0.000 0.810 91 K N 3.899 124.289 120.400 -0.017 0.000 2.201 91 K HA 0.411 4.732 4.320 0.000 0.000 0.278 91 K C -0.660 175.933 176.600 -0.012 0.000 1.027 91 K CA -0.270 56.011 56.287 -0.009 0.000 0.909 91 K CB 0.073 32.569 32.500 -0.007 0.000 1.062 91 K HN 0.360 nan 8.250 nan 0.000 0.465 92 I N 4.889 125.460 120.570 0.002 0.000 2.406 92 I HA 0.302 4.472 4.170 0.000 0.000 0.290 92 I C -0.972 175.164 176.117 0.031 0.000 0.999 92 I CA -1.289 60.017 61.300 0.011 0.000 1.124 92 I CB 1.981 39.988 38.000 0.011 0.000 1.289 92 I HN 0.263 nan 8.210 nan 0.000 0.441 93 V N 6.573 126.515 119.914 0.047 0.000 2.409 93 V HA 0.337 4.457 4.120 0.000 0.000 0.291 93 V C 0.096 176.258 176.094 0.113 0.000 1.020 93 V CA -0.954 61.392 62.300 0.076 0.000 0.848 93 V CB 1.603 33.479 31.823 0.088 0.000 0.990 93 V HN 0.643 nan 8.190 nan 0.000 0.430 94 K N 2.901 123.373 120.400 0.119 0.000 2.202 94 K HA 0.228 4.548 4.320 0.000 0.000 0.264 94 K C -0.659 176.089 176.600 0.246 0.000 1.010 94 K CA -0.458 55.926 56.287 0.162 0.000 0.940 94 K CB 1.226 33.793 32.500 0.112 0.000 0.983 94 K HN 0.675 nan 8.250 nan 0.000 0.475 95 W N 3.688 125.054 121.300 0.110 0.000 2.322 95 W HA 0.094 4.753 4.660 -0.000 0.000 0.307 95 W C -0.664 175.934 176.519 0.131 0.000 1.220 95 W CA -0.288 57.136 57.345 0.131 0.000 1.210 95 W CB 0.532 30.090 29.460 0.163 0.000 1.223 95 W HN 0.418 nan 8.180 nan 0.000 0.511 96 D N 6.069 126.264 120.400 -0.340 0.000 2.425 96 D HA 0.137 4.777 4.640 0.000 0.000 0.240 96 D C 1.291 177.175 176.300 -0.692 0.000 1.080 96 D CA -0.496 53.236 54.000 -0.446 0.000 0.836 96 D CB 1.234 41.945 40.800 -0.149 0.000 1.125 96 D HN 0.702 nan 8.370 nan 0.000 0.525 97 R N 2.223 122.160 120.500 -0.938 0.000 2.377 97 R HA -0.043 4.297 4.340 0.000 0.000 0.207 97 R C -0.345 175.859 176.300 -0.161 0.000 1.075 97 R CA 0.810 56.560 56.100 -0.582 0.000 1.035 97 R CB 0.080 30.082 30.300 -0.497 0.000 0.857 97 R HN 0.173 nan 8.270 nan 0.000 0.475 98 D N 0.393 120.704 120.400 -0.149 0.000 2.363 98 D HA 0.197 4.837 4.640 0.000 0.000 0.214 98 D C 0.520 176.814 176.300 -0.009 0.000 1.093 98 D CA 0.407 54.376 54.000 -0.052 0.000 0.837 98 D CB 0.355 41.121 40.800 -0.056 0.000 0.948 98 D HN 0.315 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.610 119.600 0.016 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.334 55.300 0.056 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411