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 3hae_1_Q 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 0.000 176.274 176.300 -0.044 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.621 32.600 0.035 0.000 1.302 1 I N 1.967 122.499 120.570 -0.064 0.000 2.702 1 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 1 I C -1.532 174.560 176.117 -0.042 0.000 1.342 1 I CA -0.050 61.203 61.300 -0.077 0.000 1.063 1 I CB 2.154 40.068 38.000 -0.144 0.000 1.331 1 I HN 0.513 nan 8.210 nan 0.000 0.427 2 Q N 5.591 125.414 119.800 0.039 0.000 2.266 2 Q HA 0.710 5.050 4.340 -0.000 0.000 0.261 2 Q C -0.778 175.315 176.000 0.156 0.000 0.985 2 Q CA -0.865 55.021 55.803 0.139 0.000 0.873 2 Q CB 2.938 31.753 28.738 0.130 0.000 1.306 2 Q HN 0.436 nan 8.270 nan 0.000 0.447 3 R N 0.367 121.023 120.500 0.259 0.000 2.651 3 R HA 0.411 4.751 4.340 -0.000 0.000 0.278 3 R C -1.120 175.312 176.300 0.220 0.000 1.010 3 R CA -0.565 55.653 56.100 0.198 0.000 0.896 3 R CB 2.199 32.593 30.300 0.157 0.000 1.211 3 R HN 0.516 nan 8.270 nan 0.000 0.456 4 T N 3.924 118.562 114.554 0.139 0.000 2.856 4 T HA 0.256 4.606 4.350 -0.000 0.000 0.292 4 T C -2.198 172.524 174.700 0.036 0.000 0.980 4 T CA -1.354 60.801 62.100 0.093 0.000 1.091 4 T CB 0.909 69.826 68.868 0.082 0.000 0.936 4 T HN 0.314 nan 8.240 nan 0.000 0.503 5 P HA 0.122 nan 4.420 nan 0.000 0.268 5 P C -0.662 176.636 177.300 -0.004 0.000 1.204 5 P CA -0.431 62.660 63.100 -0.015 0.000 0.768 5 P CB 0.577 32.166 31.700 -0.185 0.000 0.842 6 K N 3.875 124.280 120.400 0.008 0.000 2.227 6 K HA 0.398 4.718 4.320 -0.000 0.000 0.280 6 K C 0.248 176.837 176.600 -0.019 0.000 1.041 6 K CA -0.824 55.460 56.287 -0.005 0.000 0.905 6 K CB 0.825 33.321 32.500 -0.008 0.000 1.068 6 K HN 0.338 nan 8.250 nan 0.000 0.470 7 I N 1.985 122.558 120.570 0.005 0.000 2.499 7 I HA 0.275 4.445 4.170 -0.000 0.000 0.296 7 I C 0.205 176.384 176.117 0.103 0.000 0.992 7 I CA -0.517 60.804 61.300 0.034 0.000 1.297 7 I CB 0.615 38.632 38.000 0.028 0.000 1.410 7 I HN 0.479 nan 8.210 nan 0.000 0.507 8 Q N 3.132 123.050 119.800 0.196 0.000 2.289 8 Q HA 0.580 4.920 4.340 -0.000 0.000 0.270 8 Q C -1.475 174.759 176.000 0.390 0.000 1.038 8 Q CA -0.600 55.373 55.803 0.283 0.000 0.812 8 Q CB 3.587 32.517 28.738 0.320 0.000 1.300 8 Q HN 0.526 nan 8.270 nan 0.000 0.427 9 V N 4.530 124.669 119.914 0.375 0.000 2.487 9 V HA 0.793 4.913 4.120 -0.000 0.000 0.298 9 V C -2.022 174.364 176.094 0.487 0.000 1.028 9 V CA -0.265 62.227 62.300 0.319 0.000 0.860 9 V CB 1.159 33.088 31.823 0.177 0.000 0.991 9 V HN 0.748 nan 8.190 nan 0.000 0.427 10 Y N 2.622 122.957 120.300 0.058 0.000 2.565 10 Y HA 0.751 5.301 4.550 -0.000 0.000 0.330 10 Y C -0.338 175.504 175.900 -0.097 0.000 1.150 10 Y CA -0.680 57.511 58.100 0.152 0.000 1.055 10 Y CB 0.561 39.132 38.460 0.185 0.000 1.337 10 Y HN 0.766 nan 8.280 nan 0.000 0.457 11 S N 2.196 117.958 115.700 0.104 0.000 2.600 11 S HA 0.299 4.769 4.470 -0.000 0.000 0.265 11 S C 0.970 175.656 174.600 0.143 0.000 1.325 11 S CA -0.161 58.060 58.200 0.036 0.000 1.002 11 S CB 1.728 65.125 63.200 0.329 0.000 0.921 11 S HN 1.046 nan 8.310 nan 0.000 0.554 12 R N 0.682 121.228 120.500 0.076 0.000 2.057 12 R HA 0.022 4.362 4.340 -0.000 0.000 0.224 12 R C 0.263 176.451 176.300 -0.186 0.000 1.136 12 R CA 0.755 56.820 56.100 -0.057 0.000 0.968 12 R CB -0.231 29.986 30.300 -0.139 0.000 0.863 12 R HN 0.819 nan 8.270 nan 0.000 0.433 13 H N 0.198 119.386 119.070 0.197 0.000 2.544 13 H HA 0.353 4.909 4.556 -0.000 0.000 0.342 13 H C -2.248 173.187 175.328 0.179 0.000 1.185 13 H CA -2.637 53.506 56.048 0.158 0.000 1.264 13 H CB 0.923 30.761 29.762 0.127 0.000 1.607 13 H HN 0.117 nan 8.280 nan 0.000 0.550 14 P HA 0.074 nan 4.420 nan 0.000 0.269 14 P C -0.612 176.821 177.300 0.222 0.000 1.215 14 P CA -0.208 63.025 63.100 0.221 0.000 0.780 14 P CB 0.412 32.205 31.700 0.154 0.000 0.898 15 A N 2.171 125.138 122.820 0.247 0.000 2.401 15 A HA 0.214 4.534 4.320 -0.000 0.000 0.259 15 A C 0.150 177.807 177.584 0.122 0.000 1.103 15 A CA 0.017 52.196 52.037 0.237 0.000 0.789 15 A CB -0.246 18.977 19.000 0.370 0.000 1.035 15 A HN 0.573 nan 8.150 nan 0.000 0.491 16 E N 2.187 122.429 120.200 0.069 0.000 3.108 16 E HA 0.090 4.440 4.350 -0.000 0.000 0.228 16 E C -0.969 175.637 176.600 0.011 0.000 1.176 16 E CA -0.685 55.735 56.400 0.034 0.000 0.881 16 E CB 0.316 30.028 29.700 0.020 0.000 1.354 16 E HN 0.749 nan 8.360 nan 0.000 0.400 17 N N 1.402 120.118 118.700 0.028 0.000 1.661 17 N HA -0.214 4.526 4.740 -0.000 0.000 0.331 17 N C 0.996 176.505 175.510 -0.001 0.000 1.293 17 N CA 1.892 54.955 53.050 0.023 0.000 0.828 17 N CB 0.340 38.846 38.487 0.031 0.000 1.096 17 N HN 0.927 nan 8.380 nan 0.000 0.505 18 G N 1.683 110.470 108.800 -0.021 0.000 2.234 18 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.235 18 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.235 18 G C 0.270 175.129 174.900 -0.068 0.000 0.997 18 G CA 0.454 45.532 45.100 -0.037 0.000 0.623 18 G HN 0.654 nan 8.290 nan 0.000 0.514 19 K N 1.788 122.142 120.400 -0.076 0.000 2.267 19 K HA 0.566 4.886 4.320 -0.000 0.000 0.282 19 K C 0.913 177.421 176.600 -0.153 0.000 1.078 19 K CA 0.332 56.566 56.287 -0.088 0.000 0.903 19 K CB 0.689 33.160 32.500 -0.049 0.000 1.111 19 K HN 0.316 nan 8.250 nan 0.000 0.475 20 S N 3.799 119.399 115.700 -0.166 0.000 2.553 20 S HA -0.061 4.409 4.470 -0.000 0.000 0.293 20 S C -0.142 174.348 174.600 -0.184 0.000 1.296 20 S CA 0.147 58.209 58.200 -0.231 0.000 1.046 20 S CB 0.170 63.264 63.200 -0.177 0.000 0.810 20 S HN 0.874 nan 8.310 nan 0.000 0.505 21 N N 1.432 119.977 118.700 -0.257 0.000 3.277 21 N HA 0.434 5.174 4.740 -0.000 0.000 0.278 21 N C -2.180 173.358 175.510 0.046 0.000 1.544 21 N CA -0.670 52.383 53.050 0.004 0.000 0.869 21 N CB 0.595 39.096 38.487 0.024 0.000 1.584 21 N HN 0.530 nan 8.380 nan 0.000 0.564 22 F N 1.169 121.276 119.950 0.262 0.000 2.449 22 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 22 F C 0.198 175.956 175.800 -0.070 0.000 1.127 22 F CA -0.769 57.325 58.000 0.156 0.000 0.975 22 F CB 1.390 40.439 39.000 0.081 0.000 1.146 22 F HN 0.270 nan 8.300 nan 0.000 0.444 23 L N 5.599 126.566 121.223 -0.427 0.000 2.313 23 L HA 0.412 4.752 4.340 -0.000 0.000 0.282 23 L C -0.643 175.923 176.870 -0.507 0.000 1.092 23 L CA 0.101 54.365 54.840 -0.959 0.000 0.831 23 L CB -0.030 40.959 42.059 -1.785 0.000 1.159 23 L HN 0.447 nan 8.230 nan 0.000 0.442 24 N N 3.952 122.282 118.700 -0.616 0.000 2.405 24 N HA 0.385 5.125 4.740 -0.000 0.000 0.299 24 N C -1.370 173.879 175.510 -0.435 0.000 1.075 24 N CA -0.365 52.340 53.050 -0.575 0.000 0.884 24 N CB 1.781 39.613 38.487 -1.091 0.000 1.194 24 N HN 0.650 nan 8.380 nan 0.000 0.491 25 c N 3.395 121.925 118.600 -0.117 0.000 2.340 25 c HA 0.463 5.033 4.570 -0.000 0.000 0.323 25 c C -1.186 173.050 174.090 0.243 0.000 1.260 25 c CA -0.680 55.678 56.329 0.048 0.000 1.464 25 c CB -0.934 41.594 42.510 0.029 0.000 2.156 25 c HN 0.672 nan 8.230 nan 0.000 0.476 26 Y N 7.097 127.492 120.300 0.159 0.000 2.464 26 Y HA 0.543 5.093 4.550 -0.000 0.000 0.326 26 Y C -0.172 175.842 175.900 0.191 0.000 0.969 26 Y CA -0.993 57.238 58.100 0.219 0.000 1.270 26 Y CB 1.099 39.749 38.460 0.316 0.000 1.103 26 Y HN 0.673 nan 8.280 nan 0.000 0.491 27 V N 3.485 123.419 119.914 0.034 0.000 2.407 27 V HA 0.893 5.013 4.120 -0.000 0.000 0.278 27 V C -0.241 175.829 176.094 -0.041 0.000 1.037 27 V CA -0.222 62.045 62.300 -0.054 0.000 0.900 27 V CB 0.528 32.298 31.823 -0.088 0.000 0.983 27 V HN 0.758 nan 8.190 nan 0.000 0.459 28 S N 2.015 117.671 115.700 -0.074 0.000 2.618 28 S HA 0.871 5.341 4.470 -0.000 0.000 0.277 28 S C 0.640 175.303 174.600 0.105 0.000 1.138 28 S CA -0.116 58.091 58.200 0.010 0.000 0.844 28 S CB 1.372 64.376 63.200 -0.327 0.000 1.127 28 S HN 2.509 nan 8.310 nan 0.000 0.474 29 G N 0.254 109.090 108.800 0.060 0.000 2.148 29 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 29 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 29 G C -0.212 174.735 174.900 0.079 0.000 0.981 29 G CA 0.453 45.577 45.100 0.039 0.000 0.670 29 G HN 1.649 nan 8.290 nan 0.000 0.528 30 F N -0.373 119.590 119.950 0.021 0.000 2.397 30 F HA 0.879 5.406 4.527 -0.000 0.000 0.331 30 F C -0.040 175.889 175.800 0.214 0.000 1.090 30 F CA -1.689 56.287 58.000 -0.040 0.000 1.065 30 F CB 1.149 39.941 39.000 -0.348 0.000 1.184 30 F HN 0.204 nan 8.300 nan 0.000 0.499 31 H N 2.971 122.244 119.070 0.338 0.000 3.029 31 H HA 0.422 4.978 4.556 -0.000 0.000 0.358 31 H C -2.850 172.775 175.328 0.495 0.000 1.129 31 H CA -1.936 54.354 56.048 0.404 0.000 1.230 31 H CB 2.799 32.664 29.762 0.173 0.000 1.827 31 H HN 0.505 nan 8.280 nan 0.000 0.530 32 P HA 0.047 nan 4.420 nan 0.000 0.289 32 P C 0.361 177.830 177.300 0.282 0.000 1.299 32 P CA -0.264 62.981 63.100 0.241 0.000 0.766 32 P CB 0.864 32.683 31.700 0.198 0.000 1.226 33 S N -2.750 112.888 115.700 -0.103 0.000 2.489 33 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 33 S C 0.633 175.293 174.600 0.100 0.000 0.995 33 S CA 0.380 58.417 58.200 -0.272 0.000 0.934 33 S CB -0.935 61.690 63.200 -0.959 0.000 0.771 33 S HN 0.328 nan 8.310 nan 0.000 0.522 34 D N 1.386 121.825 120.400 0.066 0.000 2.425 34 D HA 0.480 5.120 4.640 -0.000 0.000 0.247 34 D C -0.617 175.733 176.300 0.084 0.000 1.147 34 D CA 0.446 54.466 54.000 0.032 0.000 0.879 34 D CB 0.474 41.267 40.800 -0.011 0.000 1.179 34 D HN 0.404 nan 8.370 nan 0.000 0.456 35 I N 1.712 122.274 120.570 -0.013 0.000 2.750 35 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 35 I C -1.278 174.751 176.117 -0.148 0.000 1.498 35 I CA -0.510 60.730 61.300 -0.100 0.000 1.078 35 I CB 1.175 38.916 38.000 -0.432 0.000 1.423 35 I HN 0.237 nan 8.210 nan 0.000 0.423 36 E N 6.474 126.594 120.200 -0.135 0.000 2.167 36 E HA 0.488 4.838 4.350 -0.000 0.000 0.284 36 E C -1.145 175.308 176.600 -0.246 0.000 1.016 36 E CA -0.533 55.780 56.400 -0.145 0.000 0.817 36 E CB 2.415 32.060 29.700 -0.091 0.000 1.080 36 E HN 0.241 nan 8.360 nan 0.000 0.397 37 V N 3.730 123.424 119.914 -0.366 0.000 2.656 37 V HA 0.347 4.467 4.120 -0.000 0.000 0.307 37 V C -0.521 175.358 176.094 -0.357 0.000 1.051 37 V CA -0.724 61.245 62.300 -0.551 0.000 0.893 37 V CB 2.207 33.269 31.823 -1.269 0.000 0.999 37 V HN 0.686 nan 8.190 nan 0.000 0.426 38 D N 3.066 123.328 120.400 -0.230 0.000 2.934 38 D HA 0.510 5.150 4.640 -0.000 0.000 0.230 38 D C -1.081 175.183 176.300 -0.059 0.000 1.204 38 D CA -0.309 53.635 54.000 -0.094 0.000 0.873 38 D CB 2.702 43.468 40.800 -0.056 0.000 1.645 38 D HN 0.289 nan 8.370 nan 0.000 0.502 39 L N 2.191 123.410 121.223 -0.007 0.000 2.325 39 L HA 0.526 4.866 4.340 -0.000 0.000 0.279 39 L C -0.292 176.590 176.870 0.020 0.000 1.054 39 L CA -0.607 54.236 54.840 0.005 0.000 0.804 39 L CB 1.053 43.117 42.059 0.009 0.000 1.200 39 L HN 0.140 nan 8.230 nan 0.000 0.436 40 L N 3.147 124.389 121.223 0.031 0.000 2.362 40 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 40 L C -0.509 176.357 176.870 -0.008 0.000 1.002 40 L CA -0.716 54.132 54.840 0.012 0.000 0.818 40 L CB 2.111 44.170 42.059 0.001 0.000 1.298 40 L HN 0.470 nan 8.230 nan 0.000 0.420 41 K N 2.891 123.246 120.400 -0.074 0.000 2.339 41 K HA 0.304 4.624 4.320 -0.000 0.000 0.264 41 K C -0.363 176.112 176.600 -0.209 0.000 0.986 41 K CA -0.464 55.660 56.287 -0.271 0.000 0.866 41 K CB 0.612 32.994 32.500 -0.196 0.000 1.103 41 K HN 0.635 nan 8.250 nan 0.000 0.441 42 N N 3.577 122.135 118.700 -0.238 0.000 2.707 42 N HA -0.240 4.500 4.740 -0.000 0.000 0.253 42 N C 0.568 176.037 175.510 -0.068 0.000 0.998 42 N CA 1.373 54.350 53.050 -0.122 0.000 0.751 42 N CB -1.395 37.031 38.487 -0.102 0.000 0.920 42 N HN 1.105 nan 8.380 nan 0.000 0.539 43 G N -1.712 107.057 108.800 -0.052 0.000 2.220 43 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 43 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 43 G C 0.259 175.144 174.900 -0.024 0.000 0.977 43 G CA 1.012 46.096 45.100 -0.027 0.000 0.634 43 G HN 0.508 nan 8.290 nan 0.000 0.539 44 E N -0.237 119.943 120.200 -0.033 0.000 2.385 44 E HA 0.517 4.867 4.350 -0.000 0.000 0.254 44 E C 0.743 177.335 176.600 -0.013 0.000 1.228 44 E CA -0.806 55.582 56.400 -0.021 0.000 0.956 44 E CB 0.400 30.086 29.700 -0.023 0.000 1.116 44 E HN 0.396 nan 8.360 nan 0.000 0.507 45 R N 1.416 121.914 120.500 -0.003 0.000 2.312 45 R HA 0.304 4.644 4.340 -0.000 0.000 0.310 45 R C -0.327 175.983 176.300 0.017 0.000 1.064 45 R CA -0.392 55.712 56.100 0.006 0.000 0.983 45 R CB -0.262 30.040 30.300 0.005 0.000 1.139 45 R HN 0.441 nan 8.270 nan 0.000 0.536 46 I N 4.548 125.135 120.570 0.028 0.000 2.821 46 I HA -0.158 4.012 4.170 -0.000 0.000 0.294 46 I C 1.568 177.707 176.117 0.036 0.000 1.210 46 I CA 0.871 62.196 61.300 0.040 0.000 1.430 46 I CB 0.568 38.603 38.000 0.058 0.000 1.356 46 I HN 0.733 nan 8.210 nan 0.000 0.563 47 E N 5.868 126.087 120.200 0.030 0.000 2.511 47 E HA 0.065 4.415 4.350 -0.000 0.000 0.209 47 E C 0.470 177.085 176.600 0.025 0.000 0.986 47 E CA -0.266 56.152 56.400 0.030 0.000 0.974 47 E CB 0.431 30.145 29.700 0.023 0.000 1.030 47 E HN 0.496 nan 8.360 nan 0.000 0.490 48 K N 2.144 122.552 120.400 0.014 0.000 2.265 48 K HA 0.268 4.588 4.320 -0.000 0.000 0.242 48 K C -1.234 175.358 176.600 -0.013 0.000 1.137 48 K CA -0.211 56.074 56.287 -0.003 0.000 1.082 48 K CB 0.942 33.432 32.500 -0.017 0.000 1.731 48 K HN -0.031 nan 8.250 nan 0.000 0.392 49 V N 3.007 122.931 119.914 0.017 0.000 2.407 49 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 49 V C -0.145 175.969 176.094 0.034 0.000 1.018 49 V CA -0.947 61.376 62.300 0.039 0.000 0.842 49 V CB 1.615 33.522 31.823 0.140 0.000 0.996 49 V HN 0.534 nan 8.190 nan 0.000 0.426 50 E N 3.905 124.059 120.200 -0.076 0.000 2.280 50 E HA 0.543 4.892 4.350 -0.000 0.000 0.264 50 E C -0.647 176.002 176.600 0.082 0.000 1.064 50 E CA -0.638 55.704 56.400 -0.096 0.000 0.900 50 E CB 1.263 30.832 29.700 -0.218 0.000 1.123 50 E HN 0.893 nan 8.360 nan 0.000 0.418 51 H N -1.609 117.426 119.070 -0.058 0.000 2.855 51 H HA 0.453 5.009 4.556 -0.000 0.000 0.363 51 H C -0.387 174.896 175.328 -0.074 0.000 1.185 51 H CA -1.065 54.833 56.048 -0.251 0.000 1.174 51 H CB 1.012 30.176 29.762 -0.996 0.000 1.857 51 H HN 0.540 nan 8.280 nan 0.000 0.565 52 S N 0.374 116.080 115.700 0.010 0.000 2.626 52 S HA 0.051 4.521 4.470 -0.000 0.000 0.257 52 S C -0.148 174.503 174.600 0.086 0.000 1.288 52 S CA -0.645 57.558 58.200 0.004 0.000 0.980 52 S CB 0.353 63.557 63.200 0.006 0.000 0.975 52 S HN 0.613 nan 8.310 nan 0.000 0.577 53 D N 1.080 121.504 120.400 0.040 0.000 2.277 53 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 53 D C -0.070 176.246 176.300 0.028 0.000 1.134 53 D CA -0.323 53.705 54.000 0.046 0.000 0.863 53 D CB 0.890 41.698 40.800 0.014 0.000 1.143 53 D HN 0.525 nan 8.370 nan 0.000 0.458 54 L N 2.611 123.863 121.223 0.048 0.000 2.706 54 L HA -0.069 4.271 4.340 -0.000 0.000 0.282 54 L C 0.268 177.137 176.870 -0.001 0.000 1.219 54 L CA 1.130 55.980 54.840 0.016 0.000 0.935 54 L CB 0.024 42.076 42.059 -0.012 0.000 1.204 54 L HN 0.249 nan 8.230 nan 0.000 0.491 55 S N 4.012 119.619 115.700 -0.156 0.000 2.732 55 S HA 0.897 5.367 4.470 -0.000 0.000 0.293 55 S C -1.103 173.368 174.600 -0.215 0.000 1.159 55 S CA -0.512 57.545 58.200 -0.237 0.000 0.847 55 S CB 1.056 63.999 63.200 -0.429 0.000 1.169 55 S HN 0.529 nan 8.310 nan 0.000 0.501 56 F N -0.214 119.628 119.950 -0.180 0.000 2.619 56 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 56 F C -0.379 175.471 175.800 0.083 0.000 1.097 56 F CA -0.896 57.050 58.000 -0.090 0.000 0.953 56 F CB 0.857 39.686 39.000 -0.284 0.000 1.287 56 F HN 0.403 nan 8.300 nan 0.000 0.446 57 S N 1.024 116.874 115.700 0.250 0.000 2.645 57 S HA 0.212 4.682 4.470 -0.000 0.000 0.266 57 S C 0.991 175.555 174.600 -0.060 0.000 1.258 57 S CA -0.652 57.596 58.200 0.081 0.000 0.990 57 S CB 1.376 64.602 63.200 0.042 0.000 0.967 57 S HN 0.860 nan 8.310 nan 0.000 0.556 58 K N 1.453 121.764 120.400 -0.149 0.000 2.228 58 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 58 K C 0.983 177.337 176.600 -0.410 0.000 1.045 58 K CA 1.942 58.064 56.287 -0.274 0.000 0.931 58 K CB -0.317 32.067 32.500 -0.194 0.000 0.727 58 K HN 0.727 nan 8.250 nan 0.000 0.458 59 D N -2.290 117.954 120.400 -0.260 0.000 2.325 59 D HA -0.080 4.560 4.640 -0.000 0.000 0.225 59 D C -0.234 175.995 176.300 -0.117 0.000 1.096 59 D CA -0.060 53.806 54.000 -0.222 0.000 0.844 59 D CB -0.554 40.198 40.800 -0.081 0.000 0.925 59 D HN 0.490 nan 8.370 nan 0.000 0.513 60 W N 0.462 121.755 121.300 -0.011 0.000 1.814 60 W HA -0.255 4.405 4.660 -0.000 0.000 0.259 60 W C 0.163 176.475 176.519 -0.344 0.000 1.042 60 W CA 0.302 57.552 57.345 -0.158 0.000 0.450 60 W CB -2.370 26.975 29.460 -0.192 0.000 2.061 60 W HN 0.160 nan 8.180 nan 0.000 1.213 61 S N 0.128 115.779 115.700 -0.081 0.000 2.616 61 S HA 0.781 5.251 4.470 -0.000 0.000 0.277 61 S C -0.374 173.962 174.600 -0.439 0.000 1.234 61 S CA -0.785 57.265 58.200 -0.249 0.000 1.028 61 S CB 1.328 64.488 63.200 -0.067 0.000 0.988 61 S HN 0.051 nan 8.310 nan 0.000 0.522 62 F N 0.953 120.629 119.950 -0.455 0.000 2.403 62 F HA 0.600 5.127 4.527 0.000 0.000 0.326 62 F C -0.035 175.465 175.800 -0.500 0.000 1.081 62 F CA -0.828 56.806 58.000 -0.609 0.000 1.041 62 F CB 1.018 39.436 39.000 -0.970 0.000 1.234 62 F HN 0.750 nan 8.300 nan 0.000 0.503 63 Y N -0.142 120.191 120.300 0.054 0.000 2.433 63 Y HA 0.798 5.348 4.550 -0.000 0.000 0.337 63 Y C -2.089 174.020 175.900 0.348 0.000 1.026 63 Y CA -1.725 56.503 58.100 0.213 0.000 1.037 63 Y CB 0.804 39.329 38.460 0.109 0.000 1.245 63 Y HN 0.443 nan 8.280 nan 0.000 0.443 64 L N 4.546 126.110 121.223 0.570 0.000 2.354 64 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 64 L C -1.197 175.996 176.870 0.539 0.000 1.005 64 L CA -1.213 53.899 54.840 0.453 0.000 0.819 64 L CB 2.234 44.553 42.059 0.434 0.000 1.311 64 L HN 0.735 nan 8.230 nan 0.000 0.423 65 L N 2.185 123.630 121.223 0.369 0.000 2.272 65 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 65 L C -1.199 175.760 176.870 0.148 0.000 1.032 65 L CA 0.124 55.127 54.840 0.273 0.000 0.810 65 L CB 0.540 42.591 42.059 -0.013 0.000 1.205 65 L HN 0.275 nan 8.230 nan 0.000 0.422 66 Y N 5.946 126.328 120.300 0.138 0.000 2.323 66 Y HA 0.575 5.125 4.550 -0.000 0.000 0.331 66 Y C -0.304 175.751 175.900 0.258 0.000 1.092 66 Y CA 0.059 58.290 58.100 0.218 0.000 1.150 66 Y CB 1.116 39.658 38.460 0.137 0.000 1.200 66 Y HN 0.630 nan 8.280 nan 0.000 0.472 67 Y N -0.921 119.444 120.300 0.108 0.000 2.689 67 Y HA 0.764 5.314 4.550 -0.000 0.000 0.333 67 Y C -1.091 174.854 175.900 0.075 0.000 1.208 67 Y CA -1.206 56.915 58.100 0.035 0.000 1.055 67 Y CB 2.114 40.581 38.460 0.012 0.000 1.304 67 Y HN 0.498 nan 8.280 nan 0.000 0.455 68 T N 0.493 115.100 114.554 0.089 0.000 2.821 68 T HA 0.223 4.572 4.350 -0.000 0.000 0.306 68 T C -1.835 172.797 174.700 -0.114 0.000 1.313 68 T CA -0.659 61.413 62.100 -0.048 0.000 1.012 68 T CB 2.043 70.862 68.868 -0.083 0.000 1.298 68 T HN 0.827 nan 8.240 nan 0.000 0.502 69 E N 1.556 121.572 120.200 -0.306 0.000 2.313 69 E HA 0.572 4.922 4.350 -0.000 0.000 0.276 69 E C -0.950 175.576 176.600 -0.124 0.000 1.031 69 E CA -0.429 55.638 56.400 -0.556 0.000 0.857 69 E CB 0.393 29.800 29.700 -0.488 0.000 1.040 69 E HN 0.445 nan 8.360 nan 0.000 0.408 70 F N 0.299 120.002 119.950 -0.411 0.000 2.744 70 F HA 0.450 4.977 4.527 -0.000 0.000 0.311 70 F C -1.726 173.943 175.800 -0.218 0.000 1.144 70 F CA -1.108 56.732 58.000 -0.267 0.000 0.938 70 F CB 1.166 39.966 39.000 -0.334 0.000 1.292 70 F HN 0.162 nan 8.300 nan 0.000 0.444 71 T N 3.766 118.043 114.554 -0.462 0.000 2.912 71 T HA 0.508 4.858 4.350 -0.000 0.000 0.326 71 T C -2.799 171.665 174.700 -0.394 0.000 1.080 71 T CA -1.109 60.679 62.100 -0.520 0.000 1.000 71 T CB 1.067 69.794 68.868 -0.234 0.000 1.008 71 T HN 0.424 nan 8.240 nan 0.000 0.473 72 P HA 0.335 nan 4.420 nan 0.000 0.271 72 P C 0.101 177.439 177.300 0.064 0.000 1.233 72 P CA -0.178 62.860 63.100 -0.103 0.000 0.789 72 P CB 0.538 32.234 31.700 -0.007 0.000 0.951 73 T N -3.625 111.047 114.554 0.197 0.000 2.696 73 T HA 0.325 4.675 4.350 -0.000 0.000 0.291 73 T C 0.964 175.737 174.700 0.121 0.000 1.095 73 T CA -0.512 61.662 62.100 0.124 0.000 1.026 73 T CB 1.122 70.061 68.868 0.118 0.000 1.390 73 T HN 0.248 nan 8.240 nan 0.000 0.513 74 E N 1.278 121.524 120.200 0.077 0.000 2.094 74 E HA -0.226 4.124 4.350 -0.000 0.000 0.232 74 E C 0.979 177.622 176.600 0.072 0.000 1.055 74 E CA 2.233 58.668 56.400 0.059 0.000 0.923 74 E CB -0.241 29.484 29.700 0.041 0.000 0.815 74 E HN 0.733 nan 8.360 nan 0.000 0.502 75 K N -0.342 120.103 120.400 0.075 0.000 2.609 75 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 75 K C -0.954 175.685 176.600 0.066 0.000 1.144 75 K CA -0.161 56.168 56.287 0.070 0.000 1.084 75 K CB 0.688 33.212 32.500 0.039 0.000 0.877 75 K HN 0.074 nan 8.250 nan 0.000 0.540 76 D N 2.829 123.280 120.400 0.085 0.000 2.581 76 D HA -0.058 4.582 4.640 -0.000 0.000 0.238 76 D C -0.359 175.963 176.300 0.036 0.000 1.145 76 D CA 1.105 55.127 54.000 0.036 0.000 0.866 76 D CB 0.575 41.436 40.800 0.101 0.000 1.151 76 D HN 0.141 nan 8.370 nan 0.000 0.500 77 E N 1.663 121.796 120.200 -0.110 0.000 2.191 77 E HA 0.307 4.657 4.350 -0.000 0.000 0.278 77 E C -0.796 175.669 176.600 -0.226 0.000 0.972 77 E CA -0.627 55.757 56.400 -0.027 0.000 0.804 77 E CB 1.108 30.818 29.700 0.016 0.000 1.110 77 E HN 0.340 nan 8.360 nan 0.000 0.394 78 Y N 0.853 121.310 120.300 0.262 0.000 2.393 78 Y HA 0.662 5.212 4.550 -0.000 0.000 0.341 78 Y C 0.010 176.019 175.900 0.182 0.000 0.988 78 Y CA -0.811 57.402 58.100 0.188 0.000 1.078 78 Y CB 2.098 40.647 38.460 0.148 0.000 1.203 78 Y HN 0.519 nan 8.280 nan 0.000 0.453 79 A N 1.456 124.404 122.820 0.212 0.000 2.539 79 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 79 A C -1.389 176.243 177.584 0.079 0.000 1.073 79 A CA -0.750 51.375 52.037 0.147 0.000 0.700 79 A CB 0.983 20.040 19.000 0.095 0.000 1.296 79 A HN 0.876 nan 8.150 nan 0.000 0.405 80 c N 0.855 119.490 118.600 0.059 0.000 2.398 80 c HA 0.859 5.429 4.570 -0.000 0.000 0.364 80 c C 0.399 174.481 174.090 -0.014 0.000 1.219 80 c CA -0.272 56.059 56.329 0.004 0.000 2.312 80 c CB 0.461 42.971 42.510 0.001 0.000 2.428 80 c HN 0.989 nan 8.230 nan 0.000 0.564 81 R N 3.516 123.983 120.500 -0.054 0.000 2.483 81 R HA 0.724 5.064 4.340 -0.000 0.000 0.303 81 R C -2.082 174.152 176.300 -0.109 0.000 0.987 81 R CA -0.316 55.747 56.100 -0.060 0.000 0.881 81 R CB 1.150 31.425 30.300 -0.041 0.000 1.177 81 R HN 0.570 nan 8.270 nan 0.000 0.451 82 V N 4.731 124.586 119.914 -0.098 0.000 2.604 82 V HA 0.564 4.684 4.120 -0.000 0.000 0.305 82 V C -0.627 175.414 176.094 -0.090 0.000 1.043 82 V CA -0.819 61.399 62.300 -0.136 0.000 0.888 82 V CB 1.874 33.612 31.823 -0.141 0.000 0.995 82 V HN 0.880 nan 8.190 nan 0.000 0.429 83 N N 2.485 121.130 118.700 -0.092 0.000 2.277 83 N HA 0.487 5.227 4.740 -0.000 0.000 0.286 83 N C -1.837 173.681 175.510 0.013 0.000 1.140 83 N CA -0.393 52.638 53.050 -0.032 0.000 0.799 83 N CB 2.544 41.012 38.487 -0.031 0.000 1.596 83 N HN 0.949 nan 8.380 nan 0.000 0.473 84 H N 1.092 120.116 119.070 -0.078 0.000 3.003 84 H HA 0.131 4.687 4.556 -0.000 0.000 0.327 84 H C 0.593 175.913 175.328 -0.012 0.000 1.353 84 H CA -0.391 55.622 56.048 -0.058 0.000 1.142 84 H CB 1.561 31.283 29.762 -0.067 0.000 1.864 84 H HN 0.219 nan 8.280 nan 0.000 0.529 85 V N 0.674 120.260 119.914 -0.546 0.000 2.332 85 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 85 V C 2.341 178.383 176.094 -0.087 0.000 1.055 85 V CA 2.522 64.647 62.300 -0.291 0.000 1.038 85 V CB -1.661 29.975 31.823 -0.313 0.000 0.651 85 V HN 0.854 nan 8.190 nan 0.000 0.450 86 T N -1.958 112.633 114.554 0.061 0.000 3.113 86 T HA 0.194 4.544 4.350 -0.000 0.000 0.256 86 T C 0.500 175.269 174.700 0.116 0.000 1.131 86 T CA 0.216 62.404 62.100 0.147 0.000 1.074 86 T CB -0.615 68.395 68.868 0.237 0.000 0.944 86 T HN 0.385 nan 8.240 nan 0.000 0.516 87 L N 2.712 124.001 121.223 0.110 0.000 2.264 87 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 87 L C 1.525 178.417 176.870 0.036 0.000 1.044 87 L CA -0.674 54.207 54.840 0.068 0.000 0.807 87 L CB 1.524 43.621 42.059 0.063 0.000 1.192 87 L HN 0.200 nan 8.230 nan 0.000 0.425 88 S N 1.854 117.570 115.700 0.027 0.000 2.547 88 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 88 S C 0.383 174.988 174.600 0.009 0.000 0.980 88 S CA 0.164 58.373 58.200 0.015 0.000 0.941 88 S CB -0.255 62.954 63.200 0.015 0.000 0.763 88 S HN 0.774 nan 8.310 nan 0.000 0.532 89 Q N -0.992 118.813 119.800 0.009 0.000 2.617 89 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 89 Q C -3.448 172.553 176.000 0.002 0.000 0.967 89 Q CA -1.959 53.846 55.803 0.003 0.000 0.887 89 Q CB 0.218 28.957 28.738 0.003 0.000 1.516 89 Q HN -0.013 nan 8.270 nan 0.000 0.395 90 P HA -0.047 nan 4.420 nan 0.000 0.258 90 P C -0.995 176.299 177.300 -0.010 0.000 1.172 90 P CA 0.365 63.457 63.100 -0.013 0.000 0.762 90 P CB 0.453 32.142 31.700 -0.018 0.000 0.764 91 K N 3.806 124.198 120.400 -0.013 0.000 2.249 91 K HA 0.397 4.717 4.320 -0.000 0.000 0.280 91 K C -0.366 176.228 176.600 -0.009 0.000 1.033 91 K CA -0.360 55.922 56.287 -0.007 0.000 0.946 91 K CB 0.196 32.692 32.500 -0.006 0.000 1.005 91 K HN 0.379 nan 8.250 nan 0.000 0.469 92 I N 4.191 124.763 120.570 0.004 0.000 2.436 92 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 92 I C -1.115 175.020 176.117 0.030 0.000 1.010 92 I CA -1.159 60.148 61.300 0.012 0.000 1.098 92 I CB 2.093 40.100 38.000 0.012 0.000 1.266 92 I HN 0.228 nan 8.210 nan 0.000 0.434 93 V N 6.379 126.320 119.914 0.046 0.000 2.409 93 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 93 V C 0.033 176.192 176.094 0.110 0.000 1.017 93 V CA -1.030 61.314 62.300 0.073 0.000 0.841 93 V CB 1.447 33.317 31.823 0.078 0.000 1.003 93 V HN 0.600 nan 8.190 nan 0.000 0.426 94 K N 2.436 122.904 120.400 0.113 0.000 2.380 94 K HA 0.087 4.407 4.320 -0.000 0.000 0.267 94 K C -0.357 176.393 176.600 0.249 0.000 0.990 94 K CA -0.288 56.094 56.287 0.158 0.000 0.946 94 K CB 1.083 33.650 32.500 0.111 0.000 0.937 94 K HN 0.665 nan 8.250 nan 0.000 0.491 95 W N 2.448 123.807 121.300 0.098 0.000 2.316 95 W HA 0.133 4.793 4.660 -0.000 0.000 0.321 95 W C -0.506 176.081 176.519 0.113 0.000 1.203 95 W CA -0.367 57.045 57.345 0.111 0.000 1.214 95 W CB 0.737 30.273 29.460 0.127 0.000 1.169 95 W HN 0.493 nan 8.180 nan 0.000 0.561 96 D N 5.544 125.726 120.400 -0.364 0.000 2.443 96 D HA 0.086 4.726 4.640 -0.000 0.000 0.281 96 D C 1.319 177.280 176.300 -0.564 0.000 1.210 96 D CA -0.269 53.499 54.000 -0.386 0.000 0.875 96 D CB 0.494 41.227 40.800 -0.112 0.000 1.125 96 D HN 0.603 nan 8.370 nan 0.000 0.503 97 R N 1.930 121.821 120.500 -1.015 0.000 2.103 97 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 97 R C -0.577 175.562 176.300 -0.268 0.000 1.142 97 R CA 0.898 56.558 56.100 -0.732 0.000 0.960 97 R CB -0.090 29.647 30.300 -0.939 0.000 0.858 97 R HN 0.346 nan 8.270 nan 0.000 0.439 98 D N 1.709 121.977 120.400 -0.221 0.000 2.367 98 D HA 0.059 4.699 4.640 -0.000 0.000 0.255 98 D C 0.318 176.569 176.300 -0.082 0.000 1.300 98 D CA 0.661 54.595 54.000 -0.109 0.000 0.959 98 D CB 0.550 41.299 40.800 -0.085 0.000 1.064 98 D HN 0.245 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.573 119.600 -0.046 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411