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 2x4t_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.178 176.117 0.102 0.000 1.063 1 I CA 0.000 61.313 61.300 0.021 0.000 1.566 1 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 2 Q N 4.672 124.543 119.800 0.118 0.000 3.025 2 Q HA 0.399 4.710 4.340 -0.048 0.000 0.216 2 Q C -1.225 174.893 176.000 0.197 0.000 0.828 2 Q CA -0.609 55.309 55.803 0.192 0.000 0.806 2 Q CB 2.293 31.116 28.738 0.142 0.000 1.423 2 Q HN 0.487 nan 8.270 nan 0.000 0.455 3 R N 0.272 120.923 120.500 0.251 0.000 2.532 3 R HA 0.558 4.869 4.340 -0.048 0.000 0.272 3 R C -0.309 176.113 176.300 0.204 0.000 1.032 3 R CA -0.189 56.025 56.100 0.191 0.000 1.089 3 R CB 1.216 31.610 30.300 0.157 0.000 1.098 3 R HN 0.217 nan 8.270 nan 0.000 0.526 4 T N 3.663 118.294 114.554 0.129 0.000 2.794 4 T HA 0.290 4.611 4.350 -0.048 0.000 0.280 4 T C -2.366 172.361 174.700 0.045 0.000 0.987 4 T CA -1.592 60.557 62.100 0.081 0.000 0.993 4 T CB 1.468 70.386 68.868 0.084 0.000 0.939 4 T HN 0.393 nan 8.240 nan 0.000 0.449 5 P HA 0.151 nan 4.420 nan 0.000 0.265 5 P C -0.451 176.861 177.300 0.020 0.000 1.222 5 P CA -0.284 62.825 63.100 0.014 0.000 0.767 5 P CB 0.443 32.025 31.700 -0.196 0.000 0.801 6 K N 3.563 123.990 120.400 0.045 0.000 2.350 6 K HA 0.371 4.662 4.320 -0.048 0.000 0.279 6 K C 0.273 176.888 176.600 0.024 0.000 1.027 6 K CA -0.173 56.134 56.287 0.032 0.000 0.969 6 K CB 0.436 32.957 32.500 0.035 0.000 0.954 6 K HN 0.462 nan 8.250 nan 0.000 0.474 7 I N 2.746 123.343 120.570 0.044 0.000 2.466 7 I HA 0.176 4.317 4.170 -0.048 0.000 0.289 7 I C -0.566 175.628 176.117 0.128 0.000 1.026 7 I CA -0.680 60.661 61.300 0.070 0.000 1.078 7 I CB 1.886 39.914 38.000 0.047 0.000 1.249 7 I HN 0.429 nan 8.210 nan 0.000 0.429 8 Q N 5.528 125.460 119.800 0.220 0.000 2.337 8 Q HA 0.633 4.944 4.340 -0.048 0.000 0.270 8 Q C -1.372 174.907 176.000 0.465 0.000 1.043 8 Q CA -0.865 55.107 55.803 0.282 0.000 0.794 8 Q CB 3.470 32.331 28.738 0.205 0.000 1.281 8 Q HN 0.384 nan 8.270 nan 0.000 0.446 9 V N 3.386 123.566 119.914 0.444 0.000 2.495 9 V HA 0.678 4.769 4.120 -0.048 0.000 0.298 9 V C -0.830 175.688 176.094 0.707 0.000 1.031 9 V CA -0.696 61.888 62.300 0.472 0.000 0.871 9 V CB 0.398 32.426 31.823 0.342 0.000 0.988 9 V HN 0.811 nan 8.190 nan 0.000 0.432 10 Y N 1.356 121.862 120.300 0.344 0.000 2.741 10 Y HA 0.729 5.250 4.550 -0.049 0.000 0.339 10 Y C -0.413 175.671 175.900 0.306 0.000 1.226 10 Y CA -1.132 57.234 58.100 0.443 0.000 1.072 10 Y CB 1.091 39.697 38.460 0.244 0.000 1.331 10 Y HN 0.552 nan 8.280 nan 0.000 0.453 11 S N 0.781 116.781 115.700 0.501 0.000 2.608 11 S HA 0.436 4.877 4.470 -0.048 0.000 0.291 11 S C 0.591 175.301 174.600 0.183 0.000 1.146 11 S CA -0.679 57.676 58.200 0.260 0.000 1.043 11 S CB 2.231 65.769 63.200 0.562 0.000 1.037 11 S HN 0.997 nan 8.310 nan 0.000 0.520 12 R N 0.726 121.259 120.500 0.054 0.000 2.092 12 R HA -0.047 4.264 4.340 -0.048 0.000 0.231 12 R C 0.018 176.181 176.300 -0.229 0.000 1.119 12 R CA 1.103 57.137 56.100 -0.110 0.000 0.970 12 R CB -0.153 30.020 30.300 -0.211 0.000 0.864 12 R HN 0.779 nan 8.270 nan 0.000 0.440 13 H N -0.153 119.029 119.070 0.185 0.000 2.616 13 H HA 0.338 4.866 4.556 -0.048 0.000 0.353 13 H C -2.333 173.100 175.328 0.176 0.000 1.170 13 H CA -2.792 53.345 56.048 0.149 0.000 1.212 13 H CB 1.219 31.046 29.762 0.108 0.000 1.653 13 H HN 0.013 nan 8.280 nan 0.000 0.537 14 P HA -0.023 nan 4.420 nan 0.000 0.261 14 P C -0.603 176.824 177.300 0.211 0.000 1.173 14 P CA 0.176 63.398 63.100 0.202 0.000 0.760 14 P CB 0.310 32.093 31.700 0.138 0.000 0.783 15 A N 3.938 126.899 122.820 0.235 0.000 2.354 15 A HA 0.267 4.558 4.320 -0.048 0.000 0.281 15 A C 0.044 177.715 177.584 0.146 0.000 1.174 15 A CA -0.125 52.068 52.037 0.260 0.000 0.828 15 A CB -0.117 19.147 19.000 0.441 0.000 1.099 15 A HN 0.538 nan 8.150 nan 0.000 0.516 16 E N 2.797 123.053 120.200 0.093 0.000 2.224 16 E HA 0.213 4.534 4.350 -0.048 0.000 0.265 16 E C -1.019 175.595 176.600 0.024 0.000 0.878 16 E CA -1.173 55.257 56.400 0.050 0.000 0.759 16 E CB 1.289 31.004 29.700 0.025 0.000 1.164 16 E HN 0.672 nan 8.360 nan 0.000 0.414 17 N N 1.525 120.246 118.700 0.035 0.000 2.356 17 N HA 0.030 4.741 4.740 -0.048 0.000 0.252 17 N C 1.092 176.594 175.510 -0.013 0.000 1.241 17 N CA 1.539 54.602 53.050 0.022 0.000 0.861 17 N CB 0.922 39.430 38.487 0.034 0.000 1.075 17 N HN 0.948 nan 8.380 nan 0.000 0.461 18 G N 1.532 110.310 108.800 -0.038 0.000 2.358 18 G HA2 -0.275 3.656 3.960 -0.048 0.000 0.224 18 G HA3 -0.275 3.656 3.960 -0.048 0.000 0.224 18 G C -0.176 174.676 174.900 -0.080 0.000 1.073 18 G CA -0.056 45.015 45.100 -0.049 0.000 0.635 18 G HN 0.569 nan 8.290 nan 0.000 0.509 19 K N 1.730 122.077 120.400 -0.088 0.000 2.144 19 K HA 0.549 4.840 4.320 -0.048 0.000 0.270 19 K C 0.698 177.196 176.600 -0.171 0.000 1.005 19 K CA 0.264 56.488 56.287 -0.106 0.000 0.932 19 K CB 1.600 34.054 32.500 -0.077 0.000 1.021 19 K HN 0.572 nan 8.250 nan 0.000 0.462 20 S N 2.117 117.716 115.700 -0.168 0.000 2.580 20 S HA 0.224 4.665 4.470 -0.048 0.000 0.274 20 S C -0.019 174.465 174.600 -0.194 0.000 1.329 20 S CA -0.481 57.585 58.200 -0.222 0.000 1.036 20 S CB 0.710 63.798 63.200 -0.188 0.000 0.919 20 S HN 0.723 nan 8.310 nan 0.000 0.515 21 N N -0.048 118.501 118.700 -0.253 0.000 3.179 21 N HA 0.485 5.196 4.740 -0.048 0.000 0.250 21 N C -2.231 173.261 175.510 -0.030 0.000 1.507 21 N CA -0.624 52.415 53.050 -0.017 0.000 0.883 21 N CB 1.159 39.661 38.487 0.025 0.000 1.435 21 N HN 0.592 nan 8.380 nan 0.000 0.532 22 F N 0.971 121.088 119.950 0.277 0.000 2.495 22 F HA 0.501 4.999 4.527 -0.048 0.000 0.327 22 F C 0.068 175.798 175.800 -0.117 0.000 1.103 22 F CA -0.730 57.350 58.000 0.134 0.000 0.949 22 F CB 1.454 40.448 39.000 -0.010 0.000 1.142 22 F HN 0.229 nan 8.300 nan 0.000 0.457 23 L N 5.273 126.241 121.223 -0.425 0.000 2.265 23 L HA 0.483 4.794 4.340 -0.048 0.000 0.288 23 L C -0.837 175.744 176.870 -0.482 0.000 1.058 23 L CA -0.121 54.111 54.840 -1.013 0.000 0.809 23 L CB 0.040 41.027 42.059 -1.787 0.000 1.179 23 L HN 0.438 nan 8.230 nan 0.000 0.429 24 N N 3.759 122.147 118.700 -0.520 0.000 2.361 24 N HA 0.443 5.154 4.740 -0.048 0.000 0.302 24 N C -1.403 173.939 175.510 -0.279 0.000 1.074 24 N CA -0.330 52.454 53.050 -0.444 0.000 0.850 24 N CB 1.881 39.824 38.487 -0.908 0.000 1.228 24 N HN 0.626 nan 8.380 nan 0.000 0.491 25 c N 3.279 121.891 118.600 0.021 0.000 2.381 25 c HA 0.459 5.000 4.570 -0.048 0.000 0.328 25 c C -1.286 173.034 174.090 0.384 0.000 1.190 25 c CA -0.726 55.720 56.329 0.195 0.000 1.369 25 c CB -1.075 41.499 42.510 0.108 0.000 2.029 25 c HN 0.688 nan 8.230 nan 0.000 0.448 26 Y N 6.734 127.237 120.300 0.339 0.000 2.334 26 Y HA 0.600 5.122 4.550 -0.048 0.000 0.336 26 Y C -0.285 175.783 175.900 0.280 0.000 0.960 26 Y CA -0.801 57.506 58.100 0.344 0.000 1.164 26 Y CB 1.379 40.078 38.460 0.398 0.000 1.155 26 Y HN 0.663 nan 8.280 nan 0.000 0.478 27 V N 3.778 123.649 119.914 -0.072 0.000 2.370 27 V HA 0.876 4.967 4.120 -0.048 0.000 0.283 27 V C -0.394 175.629 176.094 -0.118 0.000 1.023 27 V CA -0.325 61.931 62.300 -0.073 0.000 0.857 27 V CB 0.594 32.434 31.823 0.029 0.000 0.985 27 V HN 0.811 nan 8.190 nan 0.000 0.443 28 S N 2.267 117.885 115.700 -0.135 0.000 2.671 28 S HA 0.900 5.341 4.470 -0.048 0.000 0.299 28 S C 0.781 175.439 174.600 0.097 0.000 1.116 28 S CA -0.182 57.984 58.200 -0.056 0.000 0.912 28 S CB 1.422 64.485 63.200 -0.228 0.000 1.130 28 S HN 2.570 nan 8.310 nan 0.000 0.501 29 G N 0.199 109.024 108.800 0.042 0.000 2.143 29 G HA2 -0.199 3.732 3.960 -0.048 0.000 0.248 29 G HA3 -0.199 3.732 3.960 -0.048 0.000 0.248 29 G C -0.240 174.710 174.900 0.083 0.000 0.991 29 G CA 0.515 45.641 45.100 0.043 0.000 0.689 29 G HN 1.501 nan 8.290 nan 0.000 0.522 30 F N -0.553 119.427 119.950 0.051 0.000 2.440 30 F HA 0.914 5.414 4.527 -0.046 0.000 0.328 30 F C 0.010 175.956 175.800 0.244 0.000 1.070 30 F CA -1.642 56.361 58.000 0.005 0.000 1.011 30 F CB 1.518 40.337 39.000 -0.301 0.000 1.226 30 F HN 0.195 nan 8.300 nan 0.000 0.491 31 H N 1.594 120.903 119.070 0.398 0.000 3.123 31 H HA 0.289 4.825 4.556 -0.034 0.000 0.346 31 H C -2.981 172.667 175.328 0.532 0.000 1.138 31 H CA -1.327 54.986 56.048 0.443 0.000 1.273 31 H CB 3.011 32.874 29.762 0.169 0.000 1.926 31 H HN 0.479 nan 8.280 nan 0.000 0.524 32 P HA 0.035 nan 4.420 nan 0.000 0.312 32 P C 0.597 178.113 177.300 0.360 0.000 1.307 32 P CA -0.064 63.117 63.100 0.135 0.000 0.738 32 P CB 0.630 32.386 31.700 0.093 0.000 1.422 33 S N -3.390 112.326 115.700 0.027 0.000 2.577 33 S HA 0.086 4.527 4.470 -0.048 0.000 0.219 33 S C 0.422 175.056 174.600 0.057 0.000 0.962 33 S CA -0.139 57.996 58.200 -0.109 0.000 0.921 33 S CB -0.728 61.862 63.200 -1.016 0.000 0.789 33 S HN 0.200 nan 8.310 nan 0.000 0.497 34 D N 1.928 122.369 120.400 0.070 0.000 2.316 34 D HA 0.474 5.085 4.640 -0.048 0.000 0.245 34 D C -0.716 175.609 176.300 0.041 0.000 1.171 34 D CA 0.085 54.089 54.000 0.007 0.000 0.856 34 D CB 0.927 41.700 40.800 -0.044 0.000 1.090 34 D HN 0.456 nan 8.370 nan 0.000 0.476 35 I N 1.707 122.262 120.570 -0.024 0.000 2.785 35 I HA 0.153 4.294 4.170 -0.048 0.000 0.293 35 I C -1.490 174.551 176.117 -0.126 0.000 1.446 35 I CA -0.640 60.614 61.300 -0.077 0.000 1.028 35 I CB 2.002 39.829 38.000 -0.289 0.000 1.349 35 I HN 0.078 nan 8.210 nan 0.000 0.438 36 E N 5.274 125.392 120.200 -0.137 0.000 2.175 36 E HA 0.601 4.922 4.350 -0.048 0.000 0.278 36 E C -1.350 175.091 176.600 -0.264 0.000 0.969 36 E CA -0.450 55.854 56.400 -0.160 0.000 0.796 36 E CB 2.342 31.975 29.700 -0.112 0.000 1.104 36 E HN 0.292 nan 8.360 nan 0.000 0.395 37 V N 3.580 123.241 119.914 -0.422 0.000 2.525 37 V HA 0.379 4.470 4.120 -0.048 0.000 0.299 37 V C -0.868 174.892 176.094 -0.556 0.000 1.034 37 V CA -0.905 61.001 62.300 -0.657 0.000 0.863 37 V CB 1.802 32.819 31.823 -1.343 0.000 0.999 37 V HN 0.636 nan 8.190 nan 0.000 0.423 38 D N 3.980 124.187 120.400 -0.322 0.000 2.481 38 D HA 0.619 5.230 4.640 -0.048 0.000 0.244 38 D C -0.742 175.480 176.300 -0.131 0.000 1.057 38 D CA -0.317 53.573 54.000 -0.184 0.000 0.848 38 D CB 2.978 43.713 40.800 -0.108 0.000 1.388 38 D HN 0.309 nan 8.370 nan 0.000 0.475 39 L N 1.861 123.038 121.223 -0.076 0.000 2.307 39 L HA 0.489 4.800 4.340 -0.048 0.000 0.284 39 L C -0.415 176.460 176.870 0.008 0.000 1.023 39 L CA -0.715 54.102 54.840 -0.039 0.000 0.810 39 L CB 1.226 43.255 42.059 -0.051 0.000 1.231 39 L HN 0.122 nan 8.230 nan 0.000 0.423 40 L N 3.586 124.835 121.223 0.043 0.000 2.329 40 L HA 0.543 4.854 4.340 -0.048 0.000 0.279 40 L C -0.360 176.578 176.870 0.113 0.000 1.014 40 L CA -0.702 54.172 54.840 0.058 0.000 0.814 40 L CB 2.058 44.136 42.059 0.032 0.000 1.257 40 L HN 0.504 nan 8.230 nan 0.000 0.424 41 K N 2.603 123.036 120.400 0.055 0.000 2.339 41 K HA 0.306 4.597 4.320 -0.048 0.000 0.264 41 K C -0.098 176.427 176.600 -0.125 0.000 0.986 41 K CA -0.410 55.821 56.287 -0.094 0.000 0.866 41 K CB 0.568 33.080 32.500 0.019 0.000 1.103 41 K HN 0.645 nan 8.250 nan 0.000 0.441 42 N N 3.274 121.863 118.700 -0.186 0.000 2.710 42 N HA -0.280 4.431 4.740 -0.048 0.000 0.249 42 N C 0.465 175.947 175.510 -0.046 0.000 1.059 42 N CA 0.911 53.899 53.050 -0.102 0.000 0.720 42 N CB -0.748 37.680 38.487 -0.098 0.000 0.983 42 N HN 1.041 nan 8.380 nan 0.000 0.544 43 G N -0.997 107.787 108.800 -0.027 0.000 2.232 43 G HA2 -0.296 3.635 3.960 -0.048 0.000 0.226 43 G HA3 -0.296 3.635 3.960 -0.048 0.000 0.226 43 G C -0.171 174.725 174.900 -0.006 0.000 0.996 43 G CA 0.292 45.386 45.100 -0.010 0.000 0.626 43 G HN 0.729 nan 8.290 nan 0.000 0.509 44 E N 0.161 120.357 120.200 -0.007 0.000 2.212 44 E HA 0.685 5.006 4.350 -0.048 0.000 0.270 44 E C 0.039 176.643 176.600 0.008 0.000 0.956 44 E CA -1.177 55.223 56.400 -0.000 0.000 0.825 44 E CB 1.525 31.225 29.700 -0.000 0.000 1.167 44 E HN 0.273 nan 8.360 nan 0.000 0.400 45 R N 2.684 123.187 120.500 0.005 0.000 2.351 45 R HA 0.172 4.483 4.340 -0.048 0.000 0.318 45 R C -0.255 176.056 176.300 0.017 0.000 1.055 45 R CA -0.252 55.851 56.100 0.005 0.000 0.968 45 R CB 0.139 30.437 30.300 -0.003 0.000 0.974 45 R HN 0.562 nan 8.270 nan 0.000 0.439 46 I N 4.564 125.150 120.570 0.027 0.000 2.588 46 I HA -0.074 4.067 4.170 -0.048 0.000 0.283 46 I C 1.309 177.443 176.117 0.028 0.000 1.119 46 I CA 0.314 61.637 61.300 0.038 0.000 1.419 46 I CB 1.179 39.207 38.000 0.048 0.000 1.394 46 I HN 0.753 nan 8.210 nan 0.000 0.562 47 E N 4.572 124.790 120.200 0.030 0.000 2.045 47 E HA -0.012 4.309 4.350 -0.048 0.000 0.190 47 E C 0.318 176.934 176.600 0.027 0.000 0.968 47 E CA 0.643 57.058 56.400 0.025 0.000 0.813 47 E CB 0.168 29.881 29.700 0.022 0.000 0.780 47 E HN 0.466 nan 8.360 nan 0.000 0.455 48 K N 1.954 122.372 120.400 0.030 0.000 2.155 48 K HA 0.167 4.458 4.320 -0.048 0.000 0.240 48 K C -1.067 175.548 176.600 0.026 0.000 1.193 48 K CA -0.109 56.195 56.287 0.029 0.000 1.104 48 K CB 0.546 33.068 32.500 0.037 0.000 1.558 48 K HN -0.107 nan 8.250 nan 0.000 0.313 49 V N 3.491 123.411 119.914 0.010 0.000 2.284 49 V HA 0.081 4.172 4.120 -0.048 0.000 0.274 49 V C 0.372 176.407 176.094 -0.098 0.000 1.023 49 V CA -0.770 61.523 62.300 -0.012 0.000 0.808 49 V CB 0.681 32.535 31.823 0.051 0.000 1.035 49 V HN 0.578 nan 8.190 nan 0.000 0.445 50 E N 3.586 123.596 120.200 -0.317 0.000 3.136 50 E HA 0.495 4.816 4.350 -0.048 0.000 0.271 50 E C -0.396 175.760 176.600 -0.740 0.000 1.454 50 E CA -0.312 55.758 56.400 -0.550 0.000 1.194 50 E CB 0.496 29.799 29.700 -0.663 0.000 1.175 50 E HN 0.955 nan 8.360 nan 0.000 0.726 51 H N -3.142 115.459 119.070 -0.782 0.000 3.020 51 H HA 0.204 4.731 4.556 -0.048 0.000 0.303 51 H C -1.023 174.154 175.328 -0.252 0.000 1.332 51 H CA -0.491 55.143 56.048 -0.689 0.000 1.282 51 H CB 0.088 29.195 29.762 -1.091 0.000 1.928 51 H HN 0.460 nan 8.280 nan 0.000 0.519 52 S N 0.602 116.369 115.700 0.113 0.000 2.626 52 S HA 0.216 4.657 4.470 -0.048 0.000 0.257 52 S C -0.318 174.361 174.600 0.131 0.000 1.288 52 S CA -0.479 57.804 58.200 0.139 0.000 0.980 52 S CB 0.421 63.737 63.200 0.194 0.000 0.975 52 S HN 0.658 nan 8.310 nan 0.000 0.577 53 D N 0.840 121.281 120.400 0.069 0.000 2.264 53 D HA 0.273 4.884 4.640 -0.048 0.000 0.250 53 D C 0.001 176.312 176.300 0.019 0.000 1.113 53 D CA -0.415 53.613 54.000 0.046 0.000 0.871 53 D CB 0.908 41.714 40.800 0.010 0.000 1.167 53 D HN 0.444 nan 8.370 nan 0.000 0.447 54 L N 2.212 123.442 121.223 0.012 0.000 2.615 54 L HA 0.006 4.317 4.340 -0.048 0.000 0.284 54 L C 0.284 177.110 176.870 -0.074 0.000 1.237 54 L CA 1.180 55.997 54.840 -0.039 0.000 0.905 54 L CB 0.207 42.226 42.059 -0.066 0.000 1.149 54 L HN 0.337 nan 8.230 nan 0.000 0.499 55 S N 3.160 118.728 115.700 -0.221 0.000 2.688 55 S HA 0.864 5.305 4.470 -0.048 0.000 0.275 55 S C -1.083 173.290 174.600 -0.379 0.000 1.175 55 S CA -0.335 57.627 58.200 -0.396 0.000 0.818 55 S CB 0.822 63.673 63.200 -0.581 0.000 1.157 55 S HN 0.559 nan 8.310 nan 0.000 0.482 56 F N -0.788 119.033 119.950 -0.215 0.000 2.869 56 F HA 0.903 5.410 4.527 -0.034 0.000 0.325 56 F C -0.111 175.715 175.800 0.044 0.000 1.184 56 F CA -0.886 57.041 58.000 -0.122 0.000 0.951 56 F CB 0.754 39.651 39.000 -0.172 0.000 1.421 56 F HN 0.442 nan 8.300 nan 0.000 0.501 57 S N -0.474 115.403 115.700 0.295 0.000 2.795 57 S HA 0.382 4.823 4.470 -0.048 0.000 0.308 57 S C 0.641 175.192 174.600 -0.082 0.000 1.098 57 S CA -0.839 57.432 58.200 0.119 0.000 0.934 57 S CB 1.540 64.793 63.200 0.090 0.000 1.300 57 S HN 0.675 nan 8.310 nan 0.000 0.566 58 K N 0.823 121.127 120.400 -0.159 0.000 2.288 58 K HA -0.077 4.214 4.320 -0.048 0.000 0.201 58 K C 0.400 176.725 176.600 -0.459 0.000 1.048 58 K CA 1.298 57.401 56.287 -0.307 0.000 0.956 58 K CB -0.124 32.264 32.500 -0.186 0.000 0.746 58 K HN 0.587 nan 8.250 nan 0.000 0.461 59 D N -2.033 118.191 120.400 -0.294 0.000 2.358 59 D HA -0.076 4.535 4.640 -0.048 0.000 0.224 59 D C -0.231 175.992 176.300 -0.129 0.000 1.123 59 D CA -0.227 53.644 54.000 -0.214 0.000 0.833 59 D CB -0.474 40.282 40.800 -0.074 0.000 0.946 59 D HN 0.300 nan 8.370 nan 0.000 0.505 60 W N 0.340 121.559 121.300 -0.135 0.000 1.828 60 W HA -0.273 4.368 4.660 -0.032 0.000 0.253 60 W C 0.195 176.454 176.519 -0.432 0.000 1.019 60 W CA 0.493 57.639 57.345 -0.332 0.000 0.447 60 W CB -2.419 26.785 29.460 -0.427 0.000 2.033 60 W HN 0.153 nan 8.180 nan 0.000 1.268 61 S N 0.921 116.554 115.700 -0.112 0.000 2.548 61 S HA 0.574 5.015 4.470 -0.048 0.000 0.277 61 S C -0.045 174.384 174.600 -0.285 0.000 1.315 61 S CA -0.704 57.384 58.200 -0.187 0.000 1.050 61 S CB 0.779 63.941 63.200 -0.062 0.000 0.918 61 S HN 0.062 nan 8.310 nan 0.000 0.497 62 F N 1.324 121.103 119.950 -0.285 0.000 2.390 62 F HA 0.536 5.037 4.527 -0.043 0.000 0.307 62 F C 0.407 175.971 175.800 -0.393 0.000 1.227 62 F CA -0.595 57.160 58.000 -0.409 0.000 1.179 62 F CB 0.351 38.975 39.000 -0.626 0.000 1.280 62 F HN 0.770 nan 8.300 nan 0.000 0.548 63 Y N -1.383 118.939 120.300 0.037 0.000 2.581 63 Y HA 0.797 5.317 4.550 -0.050 0.000 0.337 63 Y C -2.018 174.014 175.900 0.219 0.000 1.108 63 Y CA -1.851 56.292 58.100 0.072 0.000 1.033 63 Y CB 0.966 39.465 38.460 0.065 0.000 1.318 63 Y HN 0.458 nan 8.280 nan 0.000 0.459 64 L N 3.150 124.641 121.223 0.447 0.000 2.393 64 L HA 0.589 4.900 4.340 -0.048 0.000 0.260 64 L C -1.669 175.490 176.870 0.481 0.000 1.002 64 L CA -1.238 53.824 54.840 0.370 0.000 0.818 64 L CB 2.551 44.785 42.059 0.292 0.000 1.369 64 L HN 0.726 nan 8.230 nan 0.000 0.412 65 L N 1.864 123.323 121.223 0.393 0.000 2.325 65 L HA 0.502 4.813 4.340 -0.048 0.000 0.281 65 L C -1.456 175.555 176.870 0.234 0.000 1.004 65 L CA -0.078 55.023 54.840 0.435 0.000 0.823 65 L CB 1.056 43.355 42.059 0.400 0.000 1.236 65 L HN 0.273 nan 8.230 nan 0.000 0.415 66 Y N 5.741 126.165 120.300 0.207 0.000 2.330 66 Y HA 0.606 5.127 4.550 -0.050 0.000 0.336 66 Y C -0.623 175.305 175.900 0.046 0.000 1.036 66 Y CA -0.063 58.066 58.100 0.049 0.000 1.125 66 Y CB 1.392 39.853 38.460 0.002 0.000 1.194 66 Y HN 0.621 nan 8.280 nan 0.000 0.469 67 Y N -0.428 119.927 120.300 0.092 0.000 2.609 67 Y HA 0.795 5.316 4.550 -0.049 0.000 0.336 67 Y C -1.047 174.892 175.900 0.066 0.000 1.129 67 Y CA -1.334 56.764 58.100 -0.003 0.000 1.040 67 Y CB 1.868 40.258 38.460 -0.117 0.000 1.310 67 Y HN 0.464 nan 8.280 nan 0.000 0.460 68 T N 1.047 115.803 114.554 0.336 0.000 3.012 68 T HA 0.224 4.545 4.350 -0.048 0.000 0.330 68 T C -1.871 173.041 174.700 0.353 0.000 1.321 68 T CA -0.673 61.599 62.100 0.286 0.000 1.067 68 T CB 1.521 70.420 68.868 0.053 0.000 1.235 68 T HN 0.865 nan 8.240 nan 0.000 0.479 69 E N 4.373 124.697 120.200 0.206 0.000 2.003 69 E HA 0.465 4.786 4.350 -0.048 0.000 0.279 69 E C -0.572 175.960 176.600 -0.113 0.000 1.132 69 E CA -0.483 55.705 56.400 -0.353 0.000 0.888 69 E CB 0.090 29.581 29.700 -0.349 0.000 1.056 69 E HN 0.493 nan 8.360 nan 0.000 0.399 70 F N 1.039 120.757 119.950 -0.387 0.000 2.598 70 F HA 0.677 5.176 4.527 -0.047 0.000 0.327 70 F C -0.700 174.937 175.800 -0.271 0.000 1.057 70 F CA -1.017 56.797 58.000 -0.310 0.000 0.957 70 F CB 1.975 40.697 39.000 -0.463 0.000 1.278 70 F HN -0.051 nan 8.300 nan 0.000 0.484 71 T N 3.171 117.379 114.554 -0.577 0.000 2.815 71 T HA 0.404 4.725 4.350 -0.048 0.000 0.289 71 T C -2.696 171.658 174.700 -0.576 0.000 1.000 71 T CA -1.314 60.401 62.100 -0.640 0.000 0.958 71 T CB 1.464 70.164 68.868 -0.281 0.000 0.944 71 T HN 0.368 nan 8.240 nan 0.000 0.442 72 P HA 0.371 nan 4.420 nan 0.000 0.272 72 P C -0.155 177.169 177.300 0.041 0.000 1.223 72 P CA -0.290 62.715 63.100 -0.157 0.000 0.784 72 P CB 0.626 32.350 31.700 0.040 0.000 0.923 73 T N -3.014 111.653 114.554 0.188 0.000 2.716 73 T HA 0.331 4.652 4.350 -0.048 0.000 0.286 73 T C 0.777 175.564 174.700 0.145 0.000 1.052 73 T CA -0.570 61.602 62.100 0.121 0.000 1.024 73 T CB 1.325 70.251 68.868 0.097 0.000 1.349 73 T HN 0.364 nan 8.240 nan 0.000 0.525 74 E N -0.312 119.943 120.200 0.092 0.000 2.230 74 E HA 0.083 4.404 4.350 -0.048 0.000 0.192 74 E C 1.341 177.987 176.600 0.077 0.000 0.987 74 E CA 0.397 56.845 56.400 0.080 0.000 0.841 74 E CB 0.133 29.862 29.700 0.049 0.000 0.783 74 E HN 0.445 nan 8.360 nan 0.000 0.481 75 K N 0.480 120.921 120.400 0.067 0.000 2.358 75 K HA 0.097 4.388 4.320 -0.048 0.000 0.200 75 K C -0.480 176.141 176.600 0.035 0.000 1.030 75 K CA -0.137 56.177 56.287 0.045 0.000 1.097 75 K CB 0.713 33.228 32.500 0.026 0.000 0.862 75 K HN 0.018 nan 8.250 nan 0.000 0.534 76 D N 2.382 122.817 120.400 0.058 0.000 2.304 76 D HA 0.098 4.709 4.640 -0.048 0.000 0.250 76 D C -0.341 175.938 176.300 -0.036 0.000 1.107 76 D CA 0.390 54.365 54.000 -0.042 0.000 0.885 76 D CB 1.001 41.771 40.800 -0.050 0.000 1.192 76 D HN 0.009 nan 8.370 nan 0.000 0.436 77 E N 1.798 121.889 120.200 -0.180 0.000 2.165 77 E HA 0.294 4.615 4.350 -0.048 0.000 0.266 77 E C -0.825 175.661 176.600 -0.189 0.000 0.889 77 E CA -0.666 55.706 56.400 -0.048 0.000 0.756 77 E CB 1.349 31.046 29.700 -0.004 0.000 1.131 77 E HN 0.335 nan 8.360 nan 0.000 0.411 78 Y N 0.900 121.374 120.300 0.289 0.000 2.487 78 Y HA 0.712 5.233 4.550 -0.049 0.000 0.337 78 Y C 0.202 176.218 175.900 0.193 0.000 1.076 78 Y CA -0.717 57.492 58.100 0.182 0.000 1.115 78 Y CB 2.138 40.625 38.460 0.045 0.000 1.235 78 Y HN 0.584 nan 8.280 nan 0.000 0.468 79 A N 0.539 123.509 122.820 0.250 0.000 2.609 79 A HA 0.679 4.970 4.320 -0.048 0.000 0.291 79 A C -1.811 175.829 177.584 0.093 0.000 1.096 79 A CA -0.729 51.410 52.037 0.171 0.000 0.684 79 A CB 1.104 20.171 19.000 0.112 0.000 1.282 79 A HN 0.825 nan 8.150 nan 0.000 0.412 80 c N 0.586 119.230 118.600 0.072 0.000 2.456 80 c HA 0.904 5.445 4.570 -0.048 0.000 0.325 80 c C -0.071 174.013 174.090 -0.010 0.000 1.217 80 c CA -0.417 55.919 56.329 0.011 0.000 1.687 80 c CB 0.862 43.385 42.510 0.021 0.000 2.270 80 c HN 0.946 nan 8.230 nan 0.000 0.499 81 R N 4.061 124.526 120.500 -0.058 0.000 2.532 81 R HA 0.795 5.106 4.340 -0.048 0.000 0.297 81 R C -1.968 174.264 176.300 -0.113 0.000 0.984 81 R CA -0.347 55.716 56.100 -0.062 0.000 0.884 81 R CB 1.632 31.904 30.300 -0.047 0.000 1.182 81 R HN 0.626 nan 8.270 nan 0.000 0.442 82 V N 3.558 123.413 119.914 -0.097 0.000 2.735 82 V HA 0.471 4.562 4.120 -0.048 0.000 0.310 82 V C -0.764 175.278 176.094 -0.085 0.000 1.061 82 V CA -1.041 61.181 62.300 -0.130 0.000 0.913 82 V CB 1.970 33.707 31.823 -0.143 0.000 1.005 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 N N 2.018 120.665 118.700 -0.088 0.000 2.284 83 N HA 0.499 5.210 4.740 -0.048 0.000 0.300 83 N C -1.326 174.182 175.510 -0.003 0.000 1.047 83 N CA -0.370 52.654 53.050 -0.043 0.000 0.821 83 N CB 1.771 40.228 38.487 -0.050 0.000 1.337 83 N HN 0.965 nan 8.380 nan 0.000 0.482 84 H N 1.522 120.534 119.070 -0.097 0.000 2.977 84 H HA 0.245 4.770 4.556 -0.051 0.000 0.350 84 H C 0.046 175.352 175.328 -0.036 0.000 1.238 84 H CA -0.561 55.434 56.048 -0.089 0.000 1.124 84 H CB 1.997 31.698 29.762 -0.101 0.000 1.866 84 H HN 0.245 nan 8.280 nan 0.000 0.550 85 V N 1.865 121.452 119.914 -0.545 0.000 2.626 85 V HA -0.157 3.934 4.120 -0.048 0.000 0.252 85 V C 1.889 177.941 176.094 -0.070 0.000 1.067 85 V CA 2.666 64.799 62.300 -0.277 0.000 1.081 85 V CB -0.597 31.037 31.823 -0.315 0.000 0.686 85 V HN 0.886 nan 8.190 nan 0.000 0.468 86 T N -1.850 112.759 114.554 0.091 0.000 3.194 86 T HA 0.231 4.552 4.350 -0.048 0.000 0.251 86 T C 0.436 175.206 174.700 0.117 0.000 1.132 86 T CA 0.081 62.280 62.100 0.164 0.000 1.028 86 T CB -0.395 68.641 68.868 0.280 0.000 0.976 86 T HN 0.324 nan 8.240 nan 0.000 0.535 87 L N 2.471 123.746 121.223 0.088 0.000 2.316 87 L HA 0.352 4.663 4.340 -0.048 0.000 0.280 87 L C 1.357 178.241 176.870 0.023 0.000 1.006 87 L CA -0.681 54.191 54.840 0.054 0.000 0.836 87 L CB 1.738 43.830 42.059 0.054 0.000 1.221 87 L HN 0.265 nan 8.230 nan 0.000 0.418 88 S N 1.860 117.572 115.700 0.019 0.000 2.500 88 S HA -0.105 4.336 4.470 -0.048 0.000 0.239 88 S C 0.450 175.052 174.600 0.003 0.000 0.989 88 S CA 0.570 58.776 58.200 0.009 0.000 0.951 88 S CB 0.061 63.267 63.200 0.010 0.000 0.759 88 S HN 0.755 nan 8.310 nan 0.000 0.523 89 Q N -0.085 119.718 119.800 0.004 0.000 2.647 89 Q HA 0.378 4.689 4.340 -0.048 0.000 0.283 89 Q C -3.297 172.701 176.000 -0.003 0.000 0.943 89 Q CA -1.979 53.823 55.803 -0.001 0.000 0.813 89 Q CB 1.233 29.971 28.738 -0.000 0.000 1.477 89 Q HN 0.006 nan 8.270 nan 0.000 0.393 90 P HA 0.019 nan 4.420 nan 0.000 0.262 90 P C -1.374 175.919 177.300 -0.010 0.000 1.182 90 P CA 0.415 63.505 63.100 -0.017 0.000 0.761 90 P CB 0.353 32.040 31.700 -0.021 0.000 0.795 91 K N 3.891 124.283 120.400 -0.013 0.000 2.281 91 K HA 0.347 4.638 4.320 -0.048 0.000 0.272 91 K C -0.314 176.283 176.600 -0.005 0.000 1.048 91 K CA -0.655 55.629 56.287 -0.004 0.000 0.898 91 K CB 0.376 32.875 32.500 -0.001 0.000 1.128 91 K HN 0.381 nan 8.250 nan 0.000 0.460 92 I N 3.197 123.770 120.570 0.006 0.000 2.396 92 I HA 0.179 4.320 4.170 -0.048 0.000 0.292 92 I C -0.334 175.803 176.117 0.034 0.000 0.999 92 I CA -0.719 60.590 61.300 0.015 0.000 1.310 92 I CB 1.602 39.613 38.000 0.017 0.000 1.404 92 I HN 0.117 nan 8.210 nan 0.000 0.496 93 V N 6.198 126.143 119.914 0.052 0.000 2.409 93 V HA 0.307 4.398 4.120 -0.048 0.000 0.290 93 V C 0.010 176.175 176.094 0.118 0.000 1.017 93 V CA -1.117 61.230 62.300 0.079 0.000 0.841 93 V CB 1.281 33.157 31.823 0.088 0.000 1.003 93 V HN 0.598 nan 8.190 nan 0.000 0.426 94 K N 2.919 123.389 120.400 0.117 0.000 2.382 94 K HA 0.090 4.381 4.320 -0.048 0.000 0.275 94 K C -0.422 176.315 176.600 0.227 0.000 1.009 94 K CA -0.343 56.038 56.287 0.158 0.000 0.970 94 K CB 1.206 33.769 32.500 0.105 0.000 0.934 94 K HN 0.722 nan 8.250 nan 0.000 0.479 95 W N 4.998 126.363 121.300 0.108 0.000 2.497 95 W HA 0.026 4.656 4.660 -0.049 0.000 0.354 95 W C -0.413 176.185 176.519 0.131 0.000 1.111 95 W CA -0.497 56.923 57.345 0.124 0.000 1.510 95 W CB 0.070 29.613 29.460 0.138 0.000 1.466 95 W HN 0.416 nan 8.180 nan 0.000 0.409 96 D N 5.851 126.103 120.400 -0.245 0.000 2.517 96 D HA 0.005 4.616 4.640 -0.048 0.000 0.220 96 D C 1.880 177.822 176.300 -0.597 0.000 1.158 96 D CA -0.067 53.719 54.000 -0.355 0.000 0.992 96 D CB 0.363 41.082 40.800 -0.134 0.000 1.058 96 D HN 0.678 nan 8.370 nan 0.000 0.516 97 R N 1.660 121.484 120.500 -1.126 0.000 2.127 97 R HA -0.130 4.181 4.340 -0.048 0.000 0.238 97 R C 0.672 176.783 176.300 -0.314 0.000 1.134 97 R CA 0.620 56.185 56.100 -0.892 0.000 0.975 97 R CB -0.070 29.583 30.300 -1.077 0.000 0.865 97 R HN 0.206 nan 8.270 nan 0.000 0.447 98 D N 0.000 120.244 120.400 -0.260 0.000 6.856 98 D HA 0.000 4.611 4.640 -0.048 0.000 0.175 98 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 98 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683