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 1hhi_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 0.000 176.286 176.300 -0.023 0.000 1.140 0 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 0 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 1 I N 1.434 121.971 120.570 -0.056 0.000 2.752 1 I HA 0.125 4.294 4.170 -0.001 0.000 0.287 1 I C -0.263 175.864 176.117 0.017 0.000 1.188 1 I CA 0.504 61.772 61.300 -0.052 0.000 1.427 1 I CB 0.525 38.433 38.000 -0.153 0.000 1.365 1 I HN 0.514 nan 8.210 nan 0.000 0.585 2 Q N 6.004 125.849 119.800 0.075 0.000 2.263 2 Q HA 0.465 4.805 4.340 -0.001 0.000 0.262 2 Q C -1.310 174.803 176.000 0.187 0.000 0.984 2 Q CA -0.780 55.124 55.803 0.168 0.000 0.813 2 Q CB 2.678 31.486 28.738 0.118 0.000 1.299 2 Q HN 0.580 nan 8.270 nan 0.000 0.428 3 R N 0.569 121.238 120.500 0.283 0.000 2.778 3 R HA 0.635 4.975 4.340 -0.001 0.000 0.277 3 R C -0.522 175.936 176.300 0.265 0.000 0.977 3 R CA -0.724 55.514 56.100 0.231 0.000 0.950 3 R CB 2.202 32.635 30.300 0.222 0.000 1.165 3 R HN 0.306 nan 8.270 nan 0.000 0.474 4 T N 2.562 117.225 114.554 0.181 0.000 2.895 4 T HA 0.426 4.775 4.350 -0.001 0.000 0.283 4 T C -2.388 172.360 174.700 0.080 0.000 1.014 4 T CA -2.188 59.993 62.100 0.136 0.000 1.037 4 T CB 1.211 70.145 68.868 0.111 0.000 1.006 4 T HN 0.360 nan 8.240 nan 0.000 0.468 5 P HA 0.258 nan 4.420 nan 0.000 0.276 5 P C -0.901 176.399 177.300 -0.001 0.000 1.230 5 P CA -0.421 62.662 63.100 -0.028 0.000 0.776 5 P CB 0.731 32.246 31.700 -0.308 0.000 0.888 6 K N 2.750 123.171 120.400 0.034 0.000 2.154 6 K HA 0.535 4.855 4.320 -0.001 0.000 0.264 6 K C 0.063 176.667 176.600 0.006 0.000 1.008 6 K CA -0.553 55.751 56.287 0.029 0.000 0.937 6 K CB 0.665 33.192 32.500 0.044 0.000 1.002 6 K HN 0.445 nan 8.250 nan 0.000 0.469 7 I N 1.989 122.580 120.570 0.036 0.000 2.499 7 I HA 0.172 4.342 4.170 -0.001 0.000 0.288 7 I C -0.701 175.500 176.117 0.141 0.000 1.048 7 I CA -0.637 60.698 61.300 0.058 0.000 1.062 7 I CB 1.977 39.990 38.000 0.022 0.000 1.238 7 I HN 0.389 nan 8.210 nan 0.000 0.426 8 Q N 5.489 125.439 119.800 0.251 0.000 2.330 8 Q HA 0.612 4.951 4.340 -0.001 0.000 0.269 8 Q C -1.351 174.917 176.000 0.447 0.000 1.022 8 Q CA -0.868 55.150 55.803 0.358 0.000 0.796 8 Q CB 3.448 32.432 28.738 0.410 0.000 1.271 8 Q HN 0.402 nan 8.270 nan 0.000 0.450 9 V N 3.639 123.788 119.914 0.391 0.000 2.384 9 V HA 0.602 4.721 4.120 -0.001 0.000 0.287 9 V C -0.906 175.470 176.094 0.470 0.000 1.020 9 V CA -0.710 61.752 62.300 0.270 0.000 0.850 9 V CB 0.020 31.980 31.823 0.229 0.000 0.987 9 V HN 0.746 nan 8.190 nan 0.000 0.436 10 Y N 1.673 122.082 120.300 0.182 0.000 2.725 10 Y HA 0.817 5.367 4.550 -0.000 0.000 0.333 10 Y C -0.255 175.670 175.900 0.043 0.000 1.242 10 Y CA -1.218 57.049 58.100 0.278 0.000 1.059 10 Y CB 1.056 39.644 38.460 0.213 0.000 1.306 10 Y HN 0.563 nan 8.280 nan 0.000 0.454 11 S N 0.411 116.271 115.700 0.266 0.000 2.638 11 S HA 0.490 4.960 4.470 -0.001 0.000 0.298 11 S C 0.674 175.391 174.600 0.195 0.000 1.111 11 S CA -0.571 57.695 58.200 0.111 0.000 1.027 11 S CB 2.316 65.698 63.200 0.305 0.000 1.064 11 S HN 1.013 nan 8.310 nan 0.000 0.525 12 R N 0.461 121.025 120.500 0.107 0.000 2.070 12 R HA -0.041 4.298 4.340 -0.001 0.000 0.233 12 R C 0.199 176.403 176.300 -0.159 0.000 1.137 12 R CA 1.200 57.264 56.100 -0.060 0.000 0.945 12 R CB -0.277 29.901 30.300 -0.203 0.000 0.845 12 R HN 0.763 nan 8.270 nan 0.000 0.430 13 H N 0.238 119.412 119.070 0.175 0.000 2.502 13 H HA 0.276 4.832 4.556 -0.001 0.000 0.338 13 H C -2.206 173.226 175.328 0.174 0.000 1.155 13 H CA -2.662 53.471 56.048 0.141 0.000 1.237 13 H CB 0.970 30.797 29.762 0.108 0.000 1.534 13 H HN 0.102 nan 8.280 nan 0.000 0.523 14 P HA -0.126 nan 4.420 nan 0.000 0.255 14 P C -0.490 176.948 177.300 0.230 0.000 1.132 14 P CA 0.424 63.654 63.100 0.217 0.000 0.766 14 P CB -0.145 31.648 31.700 0.155 0.000 0.715 15 A N 4.574 127.565 122.820 0.285 0.000 2.444 15 A HA 0.172 4.491 4.320 -0.001 0.000 0.273 15 A C 0.392 178.078 177.584 0.169 0.000 1.136 15 A CA -0.039 52.173 52.037 0.292 0.000 0.799 15 A CB -0.160 19.174 19.000 0.557 0.000 1.081 15 A HN 0.511 nan 8.150 nan 0.000 0.509 16 E N 2.931 123.184 120.200 0.088 0.000 2.191 16 E HA 0.192 4.542 4.350 -0.001 0.000 0.263 16 E C -0.909 175.699 176.600 0.014 0.000 0.881 16 E CA -1.084 55.345 56.400 0.048 0.000 0.757 16 E CB 1.249 30.963 29.700 0.024 0.000 1.147 16 E HN 0.687 nan 8.360 nan 0.000 0.414 17 N N 1.154 119.872 118.700 0.030 0.000 2.407 17 N HA 0.036 4.776 4.740 -0.001 0.000 0.250 17 N C 1.177 176.676 175.510 -0.018 0.000 1.236 17 N CA 1.345 54.404 53.050 0.014 0.000 0.879 17 N CB 0.903 39.414 38.487 0.040 0.000 1.088 17 N HN 0.918 nan 8.380 nan 0.000 0.450 18 G N 0.913 109.689 108.800 -0.041 0.000 2.284 18 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.261 18 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.261 18 G C -0.083 174.773 174.900 -0.074 0.000 0.997 18 G CA 0.374 45.445 45.100 -0.047 0.000 0.621 18 G HN 0.565 nan 8.290 nan 0.000 0.534 19 K N 1.215 121.562 120.400 -0.089 0.000 2.159 19 K HA 0.589 4.908 4.320 -0.001 0.000 0.266 19 K C 0.176 176.679 176.600 -0.162 0.000 0.975 19 K CA -0.386 55.842 56.287 -0.100 0.000 0.865 19 K CB 1.621 34.078 32.500 -0.071 0.000 1.087 19 K HN 0.140 nan 8.250 nan 0.000 0.446 20 S N 1.865 117.475 115.700 -0.151 0.000 2.593 20 S HA 0.177 4.647 4.470 -0.001 0.000 0.269 20 S C 0.088 174.604 174.600 -0.141 0.000 1.334 20 S CA -0.386 57.697 58.200 -0.194 0.000 1.015 20 S CB 0.412 63.520 63.200 -0.153 0.000 0.912 20 S HN 0.673 nan 8.310 nan 0.000 0.541 21 N N -0.738 117.864 118.700 -0.162 0.000 3.387 21 N HA 0.429 5.169 4.740 -0.001 0.000 0.294 21 N C -2.254 173.307 175.510 0.085 0.000 1.519 21 N CA -0.602 52.504 53.050 0.093 0.000 0.875 21 N CB 0.347 38.855 38.487 0.035 0.000 1.657 21 N HN 0.405 nan 8.380 nan 0.000 0.527 22 F N 0.715 120.810 119.950 0.242 0.000 2.540 22 F HA 0.541 5.068 4.527 -0.000 0.000 0.317 22 F C -0.139 175.634 175.800 -0.044 0.000 1.104 22 F CA -0.739 57.361 58.000 0.166 0.000 0.913 22 F CB 1.607 40.641 39.000 0.058 0.000 1.170 22 F HN 0.261 nan 8.300 nan 0.000 0.450 23 L N 4.700 125.737 121.223 -0.310 0.000 2.276 23 L HA 0.474 4.814 4.340 -0.001 0.000 0.286 23 L C -0.724 175.896 176.870 -0.417 0.000 1.061 23 L CA -0.083 54.213 54.840 -0.906 0.000 0.807 23 L CB 0.116 41.280 42.059 -1.491 0.000 1.177 23 L HN 0.463 nan 8.230 nan 0.000 0.429 24 N N 3.373 121.772 118.700 -0.502 0.000 2.384 24 N HA 0.482 5.221 4.740 -0.001 0.000 0.301 24 N C -1.434 173.830 175.510 -0.409 0.000 1.133 24 N CA -0.354 52.420 53.050 -0.459 0.000 0.853 24 N CB 1.884 39.837 38.487 -0.890 0.000 1.241 24 N HN 0.616 nan 8.380 nan 0.000 0.502 25 c N 3.078 121.621 118.600 -0.095 0.000 2.660 25 c HA 0.357 4.927 4.570 -0.001 0.000 0.336 25 c C -1.223 173.042 174.090 0.291 0.000 1.058 25 c CA -0.771 55.595 56.329 0.062 0.000 1.368 25 c CB -1.235 41.294 42.510 0.031 0.000 1.884 25 c HN 0.665 nan 8.230 nan 0.000 0.454 26 Y N 6.439 126.881 120.300 0.238 0.000 2.383 26 Y HA 0.565 5.115 4.550 -0.001 0.000 0.344 26 Y C 0.049 176.105 175.900 0.260 0.000 0.986 26 Y CA -0.407 57.883 58.100 0.317 0.000 1.175 26 Y CB 1.155 39.866 38.460 0.419 0.000 1.152 26 Y HN 0.657 nan 8.280 nan 0.000 0.511 27 V N 3.674 123.563 119.914 -0.043 0.000 2.459 27 V HA 0.917 5.037 4.120 -0.001 0.000 0.295 27 V C -0.485 175.550 176.094 -0.099 0.000 1.029 27 V CA -0.420 61.814 62.300 -0.110 0.000 0.874 27 V CB 0.881 32.608 31.823 -0.161 0.000 0.985 27 V HN 0.813 nan 8.190 nan 0.000 0.438 28 S N 1.747 117.428 115.700 -0.032 0.000 2.651 28 S HA 0.862 5.331 4.470 -0.001 0.000 0.279 28 S C 0.644 175.383 174.600 0.232 0.000 1.148 28 S CA -0.116 58.127 58.200 0.072 0.000 0.837 28 S CB 1.287 64.340 63.200 -0.247 0.000 1.138 28 S HN 2.610 nan 8.310 nan 0.000 0.478 29 G N 0.329 109.225 108.800 0.161 0.000 2.160 29 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.251 29 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.251 29 G C -0.233 174.792 174.900 0.209 0.000 1.008 29 G CA 0.718 45.901 45.100 0.138 0.000 0.724 29 G HN 1.549 nan 8.290 nan 0.000 0.514 30 F N -1.440 118.563 119.950 0.088 0.000 2.518 30 F HA 0.939 5.466 4.527 -0.001 0.000 0.338 30 F C 0.140 176.126 175.800 0.311 0.000 1.065 30 F CA -1.990 56.056 58.000 0.078 0.000 1.012 30 F CB 1.404 40.274 39.000 -0.218 0.000 1.297 30 F HN 0.215 nan 8.300 nan 0.000 0.489 31 H N 0.290 119.667 119.070 0.511 0.000 3.153 31 H HA 0.252 4.808 4.556 -0.001 0.000 0.323 31 H C -3.068 172.568 175.328 0.513 0.000 1.096 31 H CA -1.283 55.061 56.048 0.494 0.000 1.385 31 H CB 2.640 32.569 29.762 0.279 0.000 2.027 31 H HN 0.500 nan 8.280 nan 0.000 0.499 32 P HA 0.006 nan 4.420 nan 0.000 0.274 32 P C 0.613 178.046 177.300 0.222 0.000 1.264 32 P CA -0.045 63.261 63.100 0.343 0.000 0.795 32 P CB 0.775 32.597 31.700 0.204 0.000 1.064 33 S N -2.216 113.323 115.700 -0.269 0.000 2.515 33 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 33 S C 0.124 174.747 174.600 0.039 0.000 0.987 33 S CA 0.243 58.187 58.200 -0.427 0.000 0.936 33 S CB -1.027 61.508 63.200 -1.108 0.000 0.766 33 S HN 0.399 nan 8.310 nan 0.000 0.528 34 D N 1.573 122.010 120.400 0.062 0.000 2.346 34 D HA 0.553 5.193 4.640 -0.001 0.000 0.260 34 D C -0.556 175.820 176.300 0.127 0.000 1.252 34 D CA 0.229 54.255 54.000 0.042 0.000 0.895 34 D CB 0.565 41.359 40.800 -0.010 0.000 1.097 34 D HN 0.348 nan 8.370 nan 0.000 0.489 35 I N 0.997 121.585 120.570 0.030 0.000 2.894 35 I HA 0.299 4.469 4.170 -0.001 0.000 0.302 35 I C -1.426 174.624 176.117 -0.112 0.000 1.188 35 I CA -0.877 60.382 61.300 -0.068 0.000 1.014 35 I CB 2.180 39.952 38.000 -0.380 0.000 1.242 35 I HN 0.180 nan 8.210 nan 0.000 0.430 36 E N 5.616 125.730 120.200 -0.144 0.000 2.191 36 E HA 0.601 4.950 4.350 -0.001 0.000 0.263 36 E C -1.965 174.476 176.600 -0.266 0.000 0.881 36 E CA -0.598 55.707 56.400 -0.158 0.000 0.757 36 E CB 2.005 31.645 29.700 -0.100 0.000 1.147 36 E HN 0.381 nan 8.360 nan 0.000 0.414 37 V N 4.775 124.429 119.914 -0.434 0.000 2.483 37 V HA 0.372 4.491 4.120 -0.001 0.000 0.297 37 V C -0.794 175.003 176.094 -0.495 0.000 1.027 37 V CA -0.850 61.084 62.300 -0.611 0.000 0.855 37 V CB 1.896 32.985 31.823 -1.223 0.000 0.995 37 V HN 0.722 nan 8.190 nan 0.000 0.424 38 D N 4.227 124.456 120.400 -0.285 0.000 2.498 38 D HA 0.553 5.193 4.640 -0.001 0.000 0.247 38 D C -0.697 175.530 176.300 -0.120 0.000 1.070 38 D CA -0.299 53.605 54.000 -0.160 0.000 0.842 38 D CB 2.899 43.642 40.800 -0.094 0.000 1.361 38 D HN 0.300 nan 8.370 nan 0.000 0.484 39 L N 2.336 123.516 121.223 -0.073 0.000 2.307 39 L HA 0.517 4.857 4.340 -0.001 0.000 0.282 39 L C -0.349 176.521 176.870 0.001 0.000 1.051 39 L CA -0.629 54.185 54.840 -0.043 0.000 0.804 39 L CB 1.003 43.030 42.059 -0.053 0.000 1.197 39 L HN 0.137 nan 8.230 nan 0.000 0.431 40 L N 3.525 124.772 121.223 0.040 0.000 2.370 40 L HA 0.579 4.919 4.340 -0.001 0.000 0.266 40 L C -0.547 176.373 176.870 0.083 0.000 1.002 40 L CA -0.740 54.126 54.840 0.044 0.000 0.818 40 L CB 2.296 44.364 42.059 0.015 0.000 1.325 40 L HN 0.465 nan 8.230 nan 0.000 0.418 41 K N 2.491 122.896 120.400 0.008 0.000 2.559 41 K HA 0.316 4.636 4.320 -0.001 0.000 0.249 41 K C -0.622 175.881 176.600 -0.162 0.000 0.958 41 K CA -0.444 55.735 56.287 -0.181 0.000 0.901 41 K CB 0.652 33.111 32.500 -0.068 0.000 1.124 41 K HN 0.693 nan 8.250 nan 0.000 0.437 42 N N 3.263 121.843 118.700 -0.200 0.000 2.740 42 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 42 N C 0.589 176.064 175.510 -0.059 0.000 1.062 42 N CA 1.495 54.476 53.050 -0.114 0.000 0.704 42 N CB -1.280 37.144 38.487 -0.105 0.000 0.968 42 N HN 1.122 nan 8.380 nan 0.000 0.547 43 G N -0.634 108.140 108.800 -0.044 0.000 2.304 43 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.252 43 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.252 43 G C -0.083 174.806 174.900 -0.018 0.000 1.014 43 G CA 0.706 45.792 45.100 -0.023 0.000 0.619 43 G HN 0.621 nan 8.290 nan 0.000 0.525 44 E N 0.924 121.112 120.200 -0.021 0.000 2.289 44 E HA 0.439 4.789 4.350 -0.001 0.000 0.278 44 E C 0.775 177.374 176.600 -0.002 0.000 1.032 44 E CA -0.816 55.577 56.400 -0.011 0.000 0.854 44 E CB 0.335 30.029 29.700 -0.009 0.000 1.046 44 E HN 0.327 nan 8.360 nan 0.000 0.409 45 R N 4.849 125.348 120.500 -0.002 0.000 2.446 45 R HA 0.037 4.377 4.340 -0.001 0.000 0.314 45 R C -0.228 176.078 176.300 0.011 0.000 1.003 45 R CA -0.085 56.015 56.100 0.000 0.000 1.018 45 R CB 0.106 30.402 30.300 -0.007 0.000 0.945 45 R HN 0.551 nan 8.270 nan 0.000 0.419 46 I N 5.321 125.904 120.570 0.021 0.000 2.533 46 I HA -0.104 4.065 4.170 -0.001 0.000 0.284 46 I C 1.764 177.891 176.117 0.017 0.000 1.109 46 I CA 0.303 61.621 61.300 0.031 0.000 1.412 46 I CB 1.105 39.130 38.000 0.042 0.000 1.396 46 I HN 0.761 nan 8.210 nan 0.000 0.543 47 E N 6.178 126.388 120.200 0.016 0.000 2.072 47 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 47 E C 0.873 177.477 176.600 0.008 0.000 0.982 47 E CA 0.631 57.038 56.400 0.011 0.000 0.803 47 E CB 0.145 29.851 29.700 0.010 0.000 0.755 47 E HN 0.344 nan 8.360 nan 0.000 0.453 48 K N 2.098 122.499 120.400 0.001 0.000 2.356 48 K HA 0.263 4.583 4.320 -0.001 0.000 0.243 48 K C -1.557 175.024 176.600 -0.032 0.000 1.072 48 K CA -0.400 55.880 56.287 -0.012 0.000 1.014 48 K CB 1.091 33.586 32.500 -0.008 0.000 1.523 48 K HN -0.006 nan 8.250 nan 0.000 0.455 49 V N 3.949 123.844 119.914 -0.032 0.000 2.417 49 V HA 0.314 4.434 4.120 -0.001 0.000 0.291 49 V C 0.165 176.163 176.094 -0.160 0.000 1.024 49 V CA -0.804 61.457 62.300 -0.066 0.000 0.861 49 V CB 1.647 33.490 31.823 0.033 0.000 0.985 49 V HN 0.590 nan 8.190 nan 0.000 0.436 50 E N 2.926 122.841 120.200 -0.476 0.000 2.254 50 E HA 0.660 5.009 4.350 -0.001 0.000 0.261 50 E C -1.059 175.092 176.600 -0.750 0.000 1.051 50 E CA -0.685 55.333 56.400 -0.638 0.000 0.902 50 E CB 1.602 30.845 29.700 -0.762 0.000 1.168 50 E HN 0.957 nan 8.360 nan 0.000 0.423 51 H N -2.595 116.148 119.070 -0.546 0.000 2.980 51 H HA 0.420 4.976 4.556 -0.001 0.000 0.367 51 H C -0.657 174.605 175.328 -0.110 0.000 1.206 51 H CA -1.035 54.696 56.048 -0.528 0.000 1.126 51 H CB 0.777 29.793 29.762 -1.245 0.000 1.838 51 H HN 0.434 nan 8.280 nan 0.000 0.552 52 S N 0.558 116.347 115.700 0.148 0.000 2.634 52 S HA 0.112 4.582 4.470 -0.001 0.000 0.254 52 S C -0.326 174.352 174.600 0.130 0.000 1.299 52 S CA -0.619 57.657 58.200 0.126 0.000 0.974 52 S CB 0.291 63.587 63.200 0.161 0.000 1.001 52 S HN 0.705 nan 8.310 nan 0.000 0.584 53 D N 0.699 121.145 120.400 0.076 0.000 2.210 53 D HA 0.242 4.881 4.640 -0.001 0.000 0.249 53 D C -0.169 176.158 176.300 0.046 0.000 1.078 53 D CA -0.528 53.510 54.000 0.065 0.000 0.875 53 D CB 0.910 41.724 40.800 0.022 0.000 1.175 53 D HN 0.418 nan 8.370 nan 0.000 0.440 54 L N 2.214 123.470 121.223 0.056 0.000 2.698 54 L HA 0.013 4.353 4.340 -0.001 0.000 0.272 54 L C 0.162 177.023 176.870 -0.014 0.000 1.154 54 L CA 0.802 55.660 54.840 0.031 0.000 0.964 54 L CB -0.449 41.636 42.059 0.043 0.000 1.272 54 L HN 0.249 nan 8.230 nan 0.000 0.483 55 S N 4.348 119.908 115.700 -0.233 0.000 2.715 55 S HA 0.898 5.368 4.470 -0.001 0.000 0.307 55 S C -0.794 173.525 174.600 -0.468 0.000 1.119 55 S CA -0.605 57.335 58.200 -0.433 0.000 0.937 55 S CB 0.924 63.789 63.200 -0.558 0.000 1.150 55 S HN 0.459 nan 8.310 nan 0.000 0.521 56 F N -0.637 119.108 119.950 -0.342 0.000 2.643 56 F HA 0.816 5.343 4.527 -0.001 0.000 0.314 56 F C -0.166 175.628 175.800 -0.009 0.000 1.096 56 F CA -0.986 56.835 58.000 -0.298 0.000 0.953 56 F CB 0.848 39.542 39.000 -0.509 0.000 1.345 56 F HN 0.386 nan 8.300 nan 0.000 0.468 57 S N 0.299 116.164 115.700 0.275 0.000 2.713 57 S HA 0.286 4.755 4.470 -0.001 0.000 0.277 57 S C 0.982 175.561 174.600 -0.036 0.000 1.168 57 S CA -0.859 57.428 58.200 0.144 0.000 0.994 57 S CB 1.404 64.676 63.200 0.120 0.000 1.054 57 S HN 0.786 nan 8.310 nan 0.000 0.555 58 K N 0.881 121.201 120.400 -0.132 0.000 2.218 58 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 58 K C 0.896 177.216 176.600 -0.465 0.000 1.046 58 K CA 1.640 57.753 56.287 -0.291 0.000 0.933 58 K CB -0.155 32.233 32.500 -0.187 0.000 0.728 58 K HN 0.652 nan 8.250 nan 0.000 0.454 59 D N -1.910 118.325 120.400 -0.275 0.000 2.328 59 D HA -0.118 4.522 4.640 -0.001 0.000 0.221 59 D C -0.291 175.968 176.300 -0.067 0.000 1.072 59 D CA 0.002 53.892 54.000 -0.185 0.000 0.850 59 D CB -0.450 40.326 40.800 -0.040 0.000 0.922 59 D HN 0.380 nan 8.370 nan 0.000 0.516 60 W N 0.613 121.877 121.300 -0.061 0.000 2.279 60 W HA -0.253 4.407 4.660 -0.000 0.000 0.275 60 W C 0.084 176.382 176.519 -0.369 0.000 1.083 60 W CA 0.404 57.591 57.345 -0.265 0.000 0.504 60 W CB -2.600 26.688 29.460 -0.287 0.000 2.112 60 W HN 0.141 nan 8.180 nan 0.000 1.261 61 S N -0.011 115.644 115.700 -0.075 0.000 2.616 61 S HA 0.747 5.217 4.470 -0.001 0.000 0.277 61 S C -0.230 174.148 174.600 -0.370 0.000 1.234 61 S CA -0.907 57.176 58.200 -0.195 0.000 1.028 61 S CB 1.191 64.391 63.200 0.001 0.000 0.988 61 S HN 0.049 nan 8.310 nan 0.000 0.522 62 F N 1.206 120.868 119.950 -0.479 0.000 2.380 62 F HA 0.533 5.060 4.527 -0.000 0.000 0.325 62 F C 0.176 175.607 175.800 -0.615 0.000 1.136 62 F CA -0.587 56.988 58.000 -0.707 0.000 1.171 62 F CB 0.573 38.865 39.000 -1.179 0.000 1.230 62 F HN 0.726 nan 8.300 nan 0.000 0.554 63 Y N -0.428 119.858 120.300 -0.024 0.000 2.513 63 Y HA 0.808 5.358 4.550 -0.000 0.000 0.340 63 Y C -1.920 174.166 175.900 0.309 0.000 1.055 63 Y CA -1.719 56.473 58.100 0.152 0.000 1.020 63 Y CB 0.987 39.512 38.460 0.108 0.000 1.301 63 Y HN 0.448 nan 8.280 nan 0.000 0.453 64 L N 3.829 125.363 121.223 0.517 0.000 2.409 64 L HA 0.569 4.908 4.340 -0.001 0.000 0.262 64 L C -1.455 175.758 176.870 0.572 0.000 0.992 64 L CA -1.167 53.942 54.840 0.448 0.000 0.817 64 L CB 2.543 44.829 42.059 0.378 0.000 1.350 64 L HN 0.745 nan 8.230 nan 0.000 0.411 65 L N 2.071 123.594 121.223 0.501 0.000 2.296 65 L HA 0.532 4.871 4.340 -0.001 0.000 0.286 65 L C -1.296 175.788 176.870 0.356 0.000 1.023 65 L CA 0.100 55.243 54.840 0.506 0.000 0.812 65 L CB 0.932 43.202 42.059 0.352 0.000 1.223 65 L HN 0.258 nan 8.230 nan 0.000 0.421 66 Y N 5.042 125.504 120.300 0.269 0.000 2.420 66 Y HA 0.654 5.204 4.550 -0.001 0.000 0.334 66 Y C -0.660 175.333 175.900 0.155 0.000 1.094 66 Y CA -0.245 57.947 58.100 0.153 0.000 1.126 66 Y CB 1.567 40.052 38.460 0.040 0.000 1.217 66 Y HN 0.583 nan 8.280 nan 0.000 0.462 67 Y N -1.457 118.917 120.300 0.123 0.000 2.624 67 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 67 Y C -1.095 174.883 175.900 0.130 0.000 1.155 67 Y CA -1.267 56.873 58.100 0.067 0.000 1.046 67 Y CB 1.657 40.137 38.460 0.032 0.000 1.316 67 Y HN 0.520 nan 8.280 nan 0.000 0.457 68 T N 1.158 115.873 114.554 0.269 0.000 2.932 68 T HA 0.285 4.635 4.350 -0.001 0.000 0.318 68 T C -1.635 173.079 174.700 0.023 0.000 1.265 68 T CA -0.793 61.378 62.100 0.118 0.000 1.036 68 T CB 1.457 70.302 68.868 -0.039 0.000 1.209 68 T HN 0.755 nan 8.240 nan 0.000 0.484 69 E N 2.746 122.785 120.200 -0.269 0.000 2.366 69 E HA 0.429 4.779 4.350 -0.001 0.000 0.266 69 E C -0.725 175.761 176.600 -0.191 0.000 1.015 69 E CA 0.023 56.024 56.400 -0.665 0.000 0.906 69 E CB 0.437 29.805 29.700 -0.553 0.000 0.979 69 E HN 0.420 nan 8.360 nan 0.000 0.443 70 F N -0.631 119.068 119.950 -0.418 0.000 2.631 70 F HA 0.439 4.965 4.527 -0.001 0.000 0.308 70 F C -1.119 174.531 175.800 -0.251 0.000 1.097 70 F CA -1.184 56.625 58.000 -0.318 0.000 0.952 70 F CB 1.421 40.123 39.000 -0.497 0.000 1.307 70 F HN 0.009 nan 8.300 nan 0.000 0.450 71 T N 5.170 119.423 114.554 -0.502 0.000 2.788 71 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 71 T C -2.735 171.644 174.700 -0.535 0.000 1.009 71 T CA -1.193 60.601 62.100 -0.510 0.000 0.949 71 T CB 1.129 69.873 68.868 -0.208 0.000 0.946 71 T HN 0.456 nan 8.240 nan 0.000 0.453 72 P HA 0.232 nan 4.420 nan 0.000 0.269 72 P C -0.370 176.952 177.300 0.036 0.000 1.209 72 P CA -0.105 62.866 63.100 -0.215 0.000 0.776 72 P CB 0.811 32.465 31.700 -0.078 0.000 0.876 73 T N 0.239 114.915 114.554 0.203 0.000 2.906 73 T HA 0.175 4.524 4.350 -0.001 0.000 0.295 73 T C 1.248 176.045 174.700 0.162 0.000 1.075 73 T CA -0.491 61.694 62.100 0.141 0.000 1.005 73 T CB 1.246 70.198 68.868 0.139 0.000 1.136 73 T HN 0.455 nan 8.240 nan 0.000 0.498 74 E N 1.837 122.098 120.200 0.101 0.000 2.274 74 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 74 E C 1.565 178.214 176.600 0.081 0.000 0.996 74 E CA 0.711 57.163 56.400 0.086 0.000 0.840 74 E CB 0.073 29.805 29.700 0.052 0.000 0.772 74 E HN 0.493 nan 8.360 nan 0.000 0.491 75 K N 0.856 121.301 120.400 0.075 0.000 2.242 75 K HA 0.044 4.364 4.320 -0.001 0.000 0.200 75 K C -0.137 176.491 176.600 0.047 0.000 1.050 75 K CA 0.298 56.616 56.287 0.051 0.000 0.981 75 K CB -0.031 32.488 32.500 0.032 0.000 0.795 75 K HN -0.031 nan 8.250 nan 0.000 0.477 76 D N 2.968 123.410 120.400 0.069 0.000 2.348 76 D HA 0.135 4.775 4.640 -0.001 0.000 0.253 76 D C -0.642 175.624 176.300 -0.057 0.000 1.161 76 D CA 0.212 54.187 54.000 -0.041 0.000 0.876 76 D CB 1.130 41.889 40.800 -0.068 0.000 1.160 76 D HN 0.145 nan 8.370 nan 0.000 0.459 77 E N 1.392 121.490 120.200 -0.169 0.000 2.249 77 E HA 0.309 4.658 4.350 -0.001 0.000 0.280 77 E C -0.800 175.646 176.600 -0.255 0.000 1.016 77 E CA -0.499 55.867 56.400 -0.057 0.000 0.830 77 E CB 1.008 30.695 29.700 -0.022 0.000 1.081 77 E HN 0.331 nan 8.360 nan 0.000 0.395 78 Y N 0.516 120.974 120.300 0.263 0.000 2.499 78 Y HA 0.675 5.224 4.550 -0.001 0.000 0.347 78 Y C 0.005 175.999 175.900 0.157 0.000 0.987 78 Y CA -0.737 57.458 58.100 0.159 0.000 1.044 78 Y CB 2.241 40.735 38.460 0.057 0.000 1.245 78 Y HN 0.567 nan 8.280 nan 0.000 0.461 79 A N 0.594 123.542 122.820 0.212 0.000 2.609 79 A HA 0.678 4.997 4.320 -0.001 0.000 0.291 79 A C -1.869 175.755 177.584 0.067 0.000 1.096 79 A CA -0.733 51.389 52.037 0.142 0.000 0.684 79 A CB 1.200 20.255 19.000 0.091 0.000 1.282 79 A HN 0.815 nan 8.150 nan 0.000 0.412 80 c N 1.071 119.696 118.600 0.041 0.000 2.281 80 c HA 0.737 5.306 4.570 -0.001 0.000 0.323 80 c C 0.261 174.331 174.090 -0.034 0.000 1.270 80 c CA -0.472 55.847 56.329 -0.018 0.000 1.559 80 c CB -0.347 42.152 42.510 -0.017 0.000 2.239 80 c HN 0.838 nan 8.230 nan 0.000 0.488 81 R N 4.787 125.250 120.500 -0.062 0.000 2.265 81 R HA 0.718 5.058 4.340 -0.001 0.000 0.319 81 R C -1.341 174.890 176.300 -0.116 0.000 1.006 81 R CA -0.228 55.831 56.100 -0.067 0.000 0.880 81 R CB 0.958 31.225 30.300 -0.056 0.000 1.077 81 R HN 0.643 nan 8.270 nan 0.000 0.454 82 V N 4.239 124.088 119.914 -0.109 0.000 2.604 82 V HA 0.403 4.522 4.120 -0.001 0.000 0.305 82 V C -0.719 175.310 176.094 -0.109 0.000 1.043 82 V CA -0.932 61.276 62.300 -0.152 0.000 0.888 82 V CB 1.940 33.664 31.823 -0.164 0.000 0.995 82 V HN 0.782 nan 8.190 nan 0.000 0.429 83 N N 2.085 120.718 118.700 -0.112 0.000 2.260 83 N HA 0.518 5.258 4.740 -0.001 0.000 0.293 83 N C -1.365 174.142 175.510 -0.005 0.000 1.058 83 N CA -0.455 52.563 53.050 -0.053 0.000 0.824 83 N CB 1.770 40.224 38.487 -0.055 0.000 1.551 83 N HN 0.927 nan 8.380 nan 0.000 0.475 84 H N 1.221 120.232 119.070 -0.098 0.000 3.017 84 H HA 0.208 4.764 4.556 -0.000 0.000 0.346 84 H C 0.719 176.028 175.328 -0.031 0.000 1.286 84 H CA -0.520 55.480 56.048 -0.080 0.000 1.120 84 H CB 1.596 31.298 29.762 -0.100 0.000 1.860 84 H HN 0.243 nan 8.280 nan 0.000 0.542 85 V N 0.290 119.949 119.914 -0.425 0.000 2.568 85 V HA -0.203 3.916 4.120 -0.001 0.000 0.253 85 V C 1.925 177.972 176.094 -0.077 0.000 1.072 85 V CA 2.301 64.463 62.300 -0.229 0.000 1.084 85 V CB -1.663 30.015 31.823 -0.242 0.000 0.676 85 V HN 0.803 nan 8.190 nan 0.000 0.469 86 T N -1.561 113.012 114.554 0.030 0.000 3.085 86 T HA 0.223 4.572 4.350 -0.001 0.000 0.263 86 T C 0.626 175.369 174.700 0.072 0.000 1.127 86 T CA 0.355 62.517 62.100 0.103 0.000 1.103 86 T CB -0.522 68.478 68.868 0.220 0.000 0.921 86 T HN 0.457 nan 8.240 nan 0.000 0.510 87 L N 2.582 123.841 121.223 0.060 0.000 2.272 87 L HA 0.369 4.709 4.340 -0.001 0.000 0.289 87 L C 1.533 178.411 176.870 0.014 0.000 1.032 87 L CA -0.707 54.155 54.840 0.037 0.000 0.810 87 L CB 1.618 43.698 42.059 0.035 0.000 1.205 87 L HN 0.178 nan 8.230 nan 0.000 0.422 88 S N 1.913 117.620 115.700 0.011 0.000 2.402 88 S HA -0.114 4.355 4.470 -0.001 0.000 0.229 88 S C 0.469 175.069 174.600 -0.001 0.000 1.021 88 S CA 0.383 58.585 58.200 0.003 0.000 0.974 88 S CB -0.250 62.953 63.200 0.005 0.000 0.800 88 S HN 0.749 nan 8.310 nan 0.000 0.484 89 Q N 0.086 119.885 119.800 -0.000 0.000 2.389 89 Q HA 0.609 4.948 4.340 -0.001 0.000 0.277 89 Q C -3.464 172.532 176.000 -0.007 0.000 1.082 89 Q CA -2.785 53.015 55.803 -0.005 0.000 0.810 89 Q CB 0.852 29.588 28.738 -0.004 0.000 1.374 89 Q HN -0.113 nan 8.270 nan 0.000 0.422 90 P HA -0.077 nan 4.420 nan 0.000 0.256 90 P C -0.914 176.373 177.300 -0.022 0.000 1.173 90 P CA 0.110 63.195 63.100 -0.024 0.000 0.768 90 P CB 0.252 31.933 31.700 -0.032 0.000 0.758 91 K N 4.903 125.289 120.400 -0.023 0.000 2.412 91 K HA 0.181 4.501 4.320 -0.001 0.000 0.284 91 K C -0.419 176.169 176.600 -0.019 0.000 1.046 91 K CA 0.363 56.641 56.287 -0.016 0.000 0.999 91 K CB -0.374 32.117 32.500 -0.015 0.000 0.941 91 K HN 0.362 nan 8.250 nan 0.000 0.474 92 I N 5.268 125.834 120.570 -0.006 0.000 2.354 92 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 92 I C -0.722 175.407 176.117 0.019 0.000 0.989 92 I CA -1.266 60.035 61.300 0.002 0.000 1.188 92 I CB 1.679 39.681 38.000 0.004 0.000 1.342 92 I HN 0.215 nan 8.210 nan 0.000 0.457 93 V N 6.681 126.615 119.914 0.033 0.000 2.444 93 V HA 0.316 4.435 4.120 -0.001 0.000 0.294 93 V C -0.003 176.145 176.094 0.090 0.000 1.022 93 V CA -0.921 61.414 62.300 0.058 0.000 0.850 93 V CB 1.748 33.610 31.823 0.065 0.000 0.992 93 V HN 0.665 nan 8.190 nan 0.000 0.426 94 K N 3.019 123.478 120.400 0.098 0.000 2.154 94 K HA 0.289 4.608 4.320 -0.001 0.000 0.264 94 K C -0.627 176.097 176.600 0.206 0.000 1.008 94 K CA -0.455 55.916 56.287 0.141 0.000 0.937 94 K CB 1.236 33.795 32.500 0.098 0.000 1.002 94 K HN 0.668 nan 8.250 nan 0.000 0.469 95 W N 3.582 124.933 121.300 0.085 0.000 2.266 95 W HA 0.093 4.753 4.660 -0.001 0.000 0.317 95 W C -0.623 175.964 176.519 0.113 0.000 1.310 95 W CA -0.156 57.249 57.345 0.100 0.000 1.207 95 W CB 0.483 30.003 29.460 0.101 0.000 1.199 95 W HN 0.458 nan 8.180 nan 0.000 0.544 96 D N 5.435 125.573 120.400 -0.437 0.000 2.502 96 D HA 0.182 4.822 4.640 -0.001 0.000 0.249 96 D C 1.159 177.040 176.300 -0.698 0.000 1.092 96 D CA -0.660 53.054 54.000 -0.478 0.000 0.839 96 D CB 1.410 42.108 40.800 -0.170 0.000 1.264 96 D HN 0.658 nan 8.370 nan 0.000 0.511 97 R N 2.180 122.208 120.500 -0.786 0.000 2.285 97 R HA 0.037 4.377 4.340 -0.001 0.000 0.213 97 R C -0.276 175.962 176.300 -0.103 0.000 1.068 97 R CA 0.808 56.623 56.100 -0.474 0.000 1.004 97 R CB 0.084 30.155 30.300 -0.382 0.000 0.873 97 R HN 0.239 nan 8.270 nan 0.000 0.467 98 D N 0.331 120.667 120.400 -0.105 0.000 2.427 98 D HA 0.223 4.862 4.640 -0.001 0.000 0.224 98 D C 0.128 176.429 176.300 0.001 0.000 1.157 98 D CA 0.254 54.239 54.000 -0.025 0.000 0.828 98 D CB 0.422 41.201 40.800 -0.036 0.000 0.974 98 D HN 0.263 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.336 55.300 0.059 0.000 0.988 99 M CB 0.000 32.624 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411