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 3jts_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.145 176.117 0.046 0.000 1.063 1 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 1 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 2 Q N 2.738 122.585 119.800 0.079 0.000 2.589 2 Q HA 0.422 4.763 4.340 0.001 0.000 0.245 2 Q C -1.104 175.004 176.000 0.181 0.000 0.931 2 Q CA -0.518 55.391 55.803 0.176 0.000 0.730 2 Q CB 1.752 30.579 28.738 0.149 0.000 1.315 2 Q HN 0.102 nan 8.270 nan 0.000 0.469 3 R N 0.766 121.406 120.500 0.232 0.000 2.486 3 R HA 0.445 4.786 4.340 0.001 0.000 0.286 3 R C 0.019 176.404 176.300 0.141 0.000 0.999 3 R CA -0.544 55.656 56.100 0.167 0.000 0.993 3 R CB 1.700 32.091 30.300 0.152 0.000 1.084 3 R HN 0.268 nan 8.270 nan 0.000 0.487 4 T N 3.437 118.033 114.554 0.071 0.000 2.882 4 T HA 0.328 4.678 4.350 0.001 0.000 0.287 4 T C -2.228 172.459 174.700 -0.020 0.000 0.992 4 T CA -1.952 60.140 62.100 -0.013 0.000 1.076 4 T CB 0.966 69.851 68.868 0.027 0.000 0.961 4 T HN 0.331 nan 8.240 nan 0.000 0.490 5 P HA 0.225 nan 4.420 nan 0.000 0.271 5 P C -0.834 176.470 177.300 0.006 0.000 1.216 5 P CA -0.310 62.775 63.100 -0.025 0.000 0.776 5 P CB 0.633 32.171 31.700 -0.270 0.000 0.881 6 K N 2.772 123.206 120.400 0.056 0.000 2.143 6 K HA 0.483 4.803 4.320 0.001 0.000 0.272 6 K C -0.030 176.595 176.600 0.042 0.000 1.001 6 K CA -0.663 55.654 56.287 0.049 0.000 0.915 6 K CB 0.848 33.389 32.500 0.067 0.000 1.047 6 K HN 0.404 nan 8.250 nan 0.000 0.458 7 I N 2.855 123.463 120.570 0.063 0.000 2.436 7 I HA 0.252 4.422 4.170 0.001 0.000 0.289 7 I C -0.453 175.760 176.117 0.160 0.000 1.010 7 I CA -0.580 60.775 61.300 0.092 0.000 1.098 7 I CB 1.486 39.521 38.000 0.059 0.000 1.266 7 I HN 0.555 nan 8.210 nan 0.000 0.434 8 Q N 4.820 124.777 119.800 0.261 0.000 2.321 8 Q HA 0.633 4.974 4.340 0.001 0.000 0.270 8 Q C -1.146 175.134 176.000 0.467 0.000 1.032 8 Q CA -0.746 55.264 55.803 0.345 0.000 0.784 8 Q CB 3.501 32.447 28.738 0.347 0.000 1.264 8 Q HN 0.434 nan 8.270 nan 0.000 0.448 9 V N 3.734 123.904 119.914 0.427 0.000 2.417 9 V HA 0.635 4.756 4.120 0.001 0.000 0.291 9 V C -0.854 175.609 176.094 0.615 0.000 1.024 9 V CA -0.610 61.917 62.300 0.379 0.000 0.861 9 V CB 0.188 32.198 31.823 0.311 0.000 0.985 9 V HN 0.782 nan 8.190 nan 0.000 0.436 10 Y N 1.562 122.018 120.300 0.261 0.000 2.895 10 Y HA 0.793 5.343 4.550 0.001 0.000 0.339 10 Y C -0.532 175.419 175.900 0.085 0.000 1.363 10 Y CA -1.279 57.032 58.100 0.351 0.000 1.085 10 Y CB 1.015 39.616 38.460 0.235 0.000 1.500 10 Y HN 0.541 nan 8.280 nan 0.000 0.442 11 S N 0.132 116.015 115.700 0.305 0.000 2.513 11 S HA 0.469 4.939 4.470 0.001 0.000 0.299 11 S C 0.489 175.169 174.600 0.132 0.000 1.087 11 S CA -0.675 57.565 58.200 0.066 0.000 1.012 11 S CB 2.481 65.806 63.200 0.207 0.000 1.044 11 S HN 1.025 nan 8.310 nan 0.000 0.485 12 R N 0.901 121.385 120.500 -0.027 0.000 2.113 12 R HA -0.144 4.197 4.340 0.001 0.000 0.244 12 R C 0.072 176.209 176.300 -0.272 0.000 1.142 12 R CA 1.715 57.694 56.100 -0.201 0.000 0.953 12 R CB -0.215 29.857 30.300 -0.381 0.000 0.860 12 R HN 0.793 nan 8.270 nan 0.000 0.438 13 H N -0.995 118.179 119.070 0.173 0.000 2.731 13 H HA 0.343 4.899 4.556 0.001 0.000 0.368 13 H C -2.356 173.075 175.328 0.172 0.000 1.168 13 H CA -3.000 53.135 56.048 0.144 0.000 1.181 13 H CB 1.051 30.881 29.762 0.115 0.000 1.743 13 H HN 0.021 nan 8.280 nan 0.000 0.547 14 P HA -0.003 nan 4.420 nan 0.000 0.261 14 P C -0.388 177.047 177.300 0.224 0.000 1.173 14 P CA 0.150 63.381 63.100 0.219 0.000 0.760 14 P CB 0.226 32.016 31.700 0.150 0.000 0.783 15 A N 3.373 126.353 122.820 0.267 0.000 2.511 15 A HA 0.165 4.485 4.320 0.001 0.000 0.242 15 A C 0.271 177.944 177.584 0.148 0.000 1.069 15 A CA 0.318 52.514 52.037 0.265 0.000 0.763 15 A CB -0.287 18.981 19.000 0.448 0.000 1.001 15 A HN 0.588 nan 8.150 nan 0.000 0.498 16 E N 2.123 122.377 120.200 0.089 0.000 2.283 16 E HA 0.177 4.527 4.350 0.001 0.000 0.258 16 E C -1.043 175.563 176.600 0.011 0.000 0.893 16 E CA -0.788 55.640 56.400 0.047 0.000 0.798 16 E CB 0.674 30.393 29.700 0.033 0.000 1.242 16 E HN 0.765 nan 8.360 nan 0.000 0.414 17 N N 1.999 120.711 118.700 0.020 0.000 2.292 17 N HA 0.014 4.755 4.740 0.001 0.000 0.258 17 N C 0.999 176.495 175.510 -0.022 0.000 1.261 17 N CA 1.737 54.789 53.050 0.003 0.000 0.845 17 N CB 0.919 39.419 38.487 0.021 0.000 1.064 17 N HN 0.907 nan 8.380 nan 0.000 0.471 18 G N 0.675 109.445 108.800 -0.049 0.000 2.205 18 G HA2 -0.312 3.648 3.960 0.001 0.000 0.261 18 G HA3 -0.312 3.648 3.960 0.001 0.000 0.261 18 G C -0.018 174.844 174.900 -0.065 0.000 0.980 18 G CA 0.486 45.556 45.100 -0.051 0.000 0.632 18 G HN 0.517 nan 8.290 nan 0.000 0.533 19 K N 0.953 121.308 120.400 -0.074 0.000 2.206 19 K HA 0.690 5.010 4.320 0.001 0.000 0.264 19 K C 0.457 176.988 176.600 -0.115 0.000 0.967 19 K CA -0.099 56.147 56.287 -0.069 0.000 0.844 19 K CB 1.722 34.201 32.500 -0.035 0.000 1.099 19 K HN 0.183 nan 8.250 nan 0.000 0.441 20 S N 2.509 118.147 115.700 -0.104 0.000 2.573 20 S HA 0.209 4.680 4.470 0.001 0.000 0.277 20 S C -0.054 174.491 174.600 -0.091 0.000 1.346 20 S CA -0.052 58.061 58.200 -0.145 0.000 1.034 20 S CB 0.140 63.270 63.200 -0.116 0.000 0.879 20 S HN 0.661 nan 8.310 nan 0.000 0.528 21 N N 0.684 119.300 118.700 -0.139 0.000 3.449 21 N HA 0.444 5.184 4.740 0.001 0.000 0.312 21 N C -2.143 173.349 175.510 -0.032 0.000 1.557 21 N CA -0.447 52.645 53.050 0.069 0.000 0.864 21 N CB 0.665 39.228 38.487 0.127 0.000 1.799 21 N HN 0.527 nan 8.380 nan 0.000 0.554 22 F N 0.916 120.977 119.950 0.185 0.000 2.547 22 F HA 0.496 5.024 4.527 0.001 0.000 0.316 22 F C -0.216 175.372 175.800 -0.354 0.000 1.121 22 F CA -0.670 57.322 58.000 -0.012 0.000 0.911 22 F CB 1.652 40.608 39.000 -0.075 0.000 1.179 22 F HN 0.225 nan 8.300 nan 0.000 0.443 23 L N 4.781 125.612 121.223 -0.652 0.000 2.276 23 L HA 0.507 4.847 4.340 0.001 0.000 0.286 23 L C -0.784 175.792 176.870 -0.490 0.000 1.061 23 L CA -0.100 54.117 54.840 -1.038 0.000 0.807 23 L CB 0.280 41.374 42.059 -1.607 0.000 1.177 23 L HN 0.474 nan 8.230 nan 0.000 0.429 24 N N 3.207 121.581 118.700 -0.542 0.000 2.335 24 N HA 0.510 5.250 4.740 0.001 0.000 0.304 24 N C -1.498 173.787 175.510 -0.374 0.000 1.135 24 N CA -0.366 52.405 53.050 -0.464 0.000 0.817 24 N CB 1.923 39.884 38.487 -0.876 0.000 1.294 24 N HN 0.606 nan 8.380 nan 0.000 0.497 25 c N 2.501 121.048 118.600 -0.088 0.000 2.442 25 c HA 0.417 4.987 4.570 0.001 0.000 0.335 25 c C -1.368 172.897 174.090 0.292 0.000 1.134 25 c CA -0.737 55.642 56.329 0.083 0.000 1.344 25 c CB -0.958 41.588 42.510 0.060 0.000 1.956 25 c HN 0.688 nan 8.230 nan 0.000 0.438 26 Y N 6.852 127.295 120.300 0.239 0.000 2.434 26 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 26 Y C 0.081 176.132 175.900 0.252 0.000 0.965 26 Y CA -0.573 57.706 58.100 0.299 0.000 1.205 26 Y CB 1.103 39.791 38.460 0.380 0.000 1.121 26 Y HN 0.698 nan 8.280 nan 0.000 0.507 27 V N 3.601 123.526 119.914 0.018 0.000 2.472 27 V HA 0.954 5.074 4.120 0.001 0.000 0.290 27 V C -0.425 175.668 176.094 -0.001 0.000 1.037 27 V CA -0.080 62.181 62.300 -0.065 0.000 0.908 27 V CB 0.928 32.639 31.823 -0.186 0.000 0.985 27 V HN 0.826 nan 8.190 nan 0.000 0.454 28 S N 1.628 117.409 115.700 0.135 0.000 2.643 28 S HA 0.781 5.251 4.470 0.001 0.000 0.270 28 S C 0.587 175.386 174.600 0.331 0.000 1.166 28 S CA -0.043 58.306 58.200 0.249 0.000 0.815 28 S CB 0.963 64.078 63.200 -0.142 0.000 1.139 28 S HN 2.611 nan 8.310 nan 0.000 0.472 29 G N 0.476 109.378 108.800 0.170 0.000 2.225 29 G HA2 -0.192 3.768 3.960 0.001 0.000 0.267 29 G HA3 -0.192 3.768 3.960 0.001 0.000 0.267 29 G C -0.240 174.754 174.900 0.157 0.000 1.024 29 G CA 0.835 46.002 45.100 0.111 0.000 0.784 29 G HN 1.637 nan 8.290 nan 0.000 0.507 30 F N -1.282 118.712 119.950 0.075 0.000 2.483 30 F HA 0.911 5.439 4.527 0.001 0.000 0.329 30 F C 0.087 176.052 175.800 0.275 0.000 1.064 30 F CA -2.369 55.641 58.000 0.018 0.000 0.986 30 F CB 1.467 40.335 39.000 -0.221 0.000 1.218 30 F HN 0.183 nan 8.300 nan 0.000 0.484 31 H N 1.320 120.599 119.070 0.349 0.000 3.129 31 H HA 0.307 4.863 4.556 0.001 0.000 0.342 31 H C -3.049 172.544 175.328 0.442 0.000 1.092 31 H CA -1.449 54.824 56.048 0.374 0.000 1.310 31 H CB 3.061 32.926 29.762 0.172 0.000 1.932 31 H HN 0.473 nan 8.280 nan 0.000 0.507 32 P HA 0.034 nan 4.420 nan 0.000 0.293 32 P C 0.705 178.055 177.300 0.083 0.000 1.298 32 P CA -0.077 63.049 63.100 0.043 0.000 0.757 32 P CB 0.844 32.571 31.700 0.046 0.000 1.262 33 S N -2.207 113.322 115.700 -0.286 0.000 2.428 33 S HA -0.090 4.381 4.470 0.001 0.000 0.230 33 S C 0.226 174.849 174.600 0.037 0.000 1.014 33 S CA 0.477 58.430 58.200 -0.412 0.000 0.957 33 S CB -1.289 61.246 63.200 -1.108 0.000 0.784 33 S HN 0.390 nan 8.310 nan 0.000 0.499 34 D N 1.889 122.275 120.400 -0.024 0.000 2.426 34 D HA 0.344 4.984 4.640 0.001 0.000 0.261 34 D C -0.494 175.818 176.300 0.021 0.000 1.245 34 D CA 0.606 54.586 54.000 -0.033 0.000 0.917 34 D CB 0.199 40.947 40.800 -0.086 0.000 1.123 34 D HN 0.151 nan 8.370 nan 0.000 0.508 35 I N 2.002 122.567 120.570 -0.009 0.000 2.692 35 I HA 0.202 4.372 4.170 0.001 0.000 0.293 35 I C -1.072 174.983 176.117 -0.103 0.000 1.200 35 I CA -0.613 60.645 61.300 -0.070 0.000 1.036 35 I CB 2.299 40.128 38.000 -0.285 0.000 1.258 35 I HN 0.357 nan 8.210 nan 0.000 0.421 36 E N 6.392 126.512 120.200 -0.133 0.000 2.155 36 E HA 0.579 4.930 4.350 0.001 0.000 0.264 36 E C -1.868 174.568 176.600 -0.273 0.000 0.886 36 E CA -0.481 55.827 56.400 -0.153 0.000 0.752 36 E CB 1.844 31.484 29.700 -0.100 0.000 1.133 36 E HN 0.351 nan 8.360 nan 0.000 0.414 37 V N 4.810 124.436 119.914 -0.479 0.000 2.448 37 V HA 0.384 4.505 4.120 0.001 0.000 0.295 37 V C -0.562 175.217 176.094 -0.525 0.000 1.025 37 V CA -0.783 61.086 62.300 -0.719 0.000 0.859 37 V CB 1.837 32.759 31.823 -1.501 0.000 0.988 37 V HN 0.707 nan 8.190 nan 0.000 0.431 38 D N 3.661 123.882 120.400 -0.297 0.000 2.619 38 D HA 0.595 5.235 4.640 0.001 0.000 0.241 38 D C -1.022 175.212 176.300 -0.110 0.000 1.087 38 D CA -0.404 53.503 54.000 -0.155 0.000 0.851 38 D CB 2.752 43.496 40.800 -0.093 0.000 1.474 38 D HN 0.166 nan 8.370 nan 0.000 0.478 39 L N 1.478 122.666 121.223 -0.059 0.000 2.322 39 L HA 0.530 4.870 4.340 0.001 0.000 0.279 39 L C -0.214 176.661 176.870 0.007 0.000 1.036 39 L CA -0.484 54.339 54.840 -0.028 0.000 0.807 39 L CB 1.158 43.194 42.059 -0.038 0.000 1.226 39 L HN 0.199 nan 8.230 nan 0.000 0.433 40 L N 2.456 123.702 121.223 0.038 0.000 2.354 40 L HA 0.620 4.961 4.340 0.001 0.000 0.269 40 L C -0.292 176.602 176.870 0.040 0.000 1.005 40 L CA -0.789 54.070 54.840 0.031 0.000 0.819 40 L CB 2.003 44.069 42.059 0.012 0.000 1.311 40 L HN 0.498 nan 8.230 nan 0.000 0.423 41 K N 2.870 123.246 120.400 -0.041 0.000 2.507 41 K HA 0.286 4.607 4.320 0.001 0.000 0.253 41 K C -0.723 175.762 176.600 -0.191 0.000 0.969 41 K CA -0.453 55.688 56.287 -0.243 0.000 0.908 41 K CB 0.596 33.002 32.500 -0.157 0.000 1.127 41 K HN 0.692 nan 8.250 nan 0.000 0.437 42 N N 3.328 121.902 118.700 -0.209 0.000 2.727 42 N HA -0.211 4.530 4.740 0.001 0.000 0.251 42 N C 0.581 176.054 175.510 -0.062 0.000 1.040 42 N CA 1.438 54.419 53.050 -0.114 0.000 0.712 42 N CB -1.276 37.146 38.487 -0.109 0.000 0.912 42 N HN 1.122 nan 8.380 nan 0.000 0.545 43 G N -1.008 107.766 108.800 -0.044 0.000 2.347 43 G HA2 -0.351 3.609 3.960 0.001 0.000 0.247 43 G HA3 -0.351 3.609 3.960 0.001 0.000 0.247 43 G C -0.065 174.823 174.900 -0.021 0.000 1.037 43 G CA 0.809 45.895 45.100 -0.023 0.000 0.622 43 G HN 0.578 nan 8.290 nan 0.000 0.521 44 E N 0.507 120.690 120.200 -0.027 0.000 2.277 44 E HA 0.490 4.840 4.350 0.001 0.000 0.274 44 E C 0.419 177.012 176.600 -0.011 0.000 1.022 44 E CA -0.871 55.518 56.400 -0.018 0.000 0.853 44 E CB 1.123 30.812 29.700 -0.018 0.000 1.086 44 E HN 0.282 nan 8.360 nan 0.000 0.397 45 R N 3.594 124.090 120.500 -0.007 0.000 2.288 45 R HA 0.117 4.458 4.340 0.001 0.000 0.330 45 R C -0.276 176.028 176.300 0.007 0.000 1.069 45 R CA -0.274 55.824 56.100 -0.003 0.000 0.941 45 R CB -0.080 30.215 30.300 -0.008 0.000 0.998 45 R HN 0.537 nan 8.270 nan 0.000 0.452 46 I N 4.419 125.001 120.570 0.019 0.000 2.880 46 I HA -0.183 3.988 4.170 0.001 0.000 0.296 46 I C 1.548 177.675 176.117 0.016 0.000 1.220 46 I CA 0.286 61.605 61.300 0.032 0.000 1.435 46 I CB 0.618 38.649 38.000 0.050 0.000 1.339 46 I HN 0.653 nan 8.210 nan 0.000 0.583 47 E N 3.800 124.009 120.200 0.016 0.000 2.022 47 E HA -0.051 4.299 4.350 0.001 0.000 0.190 47 E C 0.720 177.320 176.600 0.001 0.000 0.973 47 E CA 0.995 57.400 56.400 0.008 0.000 0.816 47 E CB -0.032 29.673 29.700 0.008 0.000 0.781 47 E HN 0.272 nan 8.360 nan 0.000 0.456 48 K N 1.888 122.288 120.400 -0.000 0.000 2.127 48 K HA 0.156 4.476 4.320 0.001 0.000 0.261 48 K C -1.206 175.375 176.600 -0.032 0.000 1.129 48 K CA -0.045 56.234 56.287 -0.013 0.000 0.993 48 K CB -0.289 32.210 32.500 -0.002 0.000 1.410 48 K HN -0.193 nan 8.250 nan 0.000 0.380 49 V N 3.072 122.954 119.914 -0.053 0.000 2.540 49 V HA 0.422 4.542 4.120 0.001 0.000 0.302 49 V C 0.006 175.978 176.094 -0.203 0.000 1.035 49 V CA -0.915 61.329 62.300 -0.093 0.000 0.873 49 V CB 1.792 33.613 31.823 -0.003 0.000 0.992 49 V HN 0.603 nan 8.190 nan 0.000 0.428 50 E N 1.884 121.805 120.200 -0.465 0.000 2.281 50 E HA 0.701 5.052 4.350 0.001 0.000 0.262 50 E C -1.402 174.680 176.600 -0.863 0.000 0.933 50 E CA -0.798 55.180 56.400 -0.703 0.000 0.809 50 E CB 2.337 31.581 29.700 -0.760 0.000 1.242 50 E HN 0.978 nan 8.360 nan 0.000 0.418 51 H N -2.166 116.547 119.070 -0.595 0.000 2.894 51 H HA 0.511 5.068 4.556 0.001 0.000 0.368 51 H C -0.643 174.575 175.328 -0.183 0.000 1.181 51 H CA -1.097 54.581 56.048 -0.617 0.000 1.146 51 H CB 0.794 29.834 29.762 -1.203 0.000 1.839 51 H HN 0.389 nan 8.280 nan 0.000 0.557 52 S N 0.056 115.853 115.700 0.163 0.000 2.655 52 S HA 0.209 4.680 4.470 0.001 0.000 0.265 52 S C -0.320 174.374 174.600 0.157 0.000 1.240 52 S CA -0.894 57.418 58.200 0.187 0.000 0.986 52 S CB 0.518 63.833 63.200 0.192 0.000 0.985 52 S HN 0.665 nan 8.310 nan 0.000 0.562 53 D N 0.914 121.374 120.400 0.099 0.000 2.350 53 D HA 0.215 4.856 4.640 0.001 0.000 0.249 53 D C 0.037 176.334 176.300 -0.006 0.000 1.119 53 D CA -0.313 53.719 54.000 0.054 0.000 0.886 53 D CB 0.651 41.471 40.800 0.033 0.000 1.195 53 D HN 0.472 nan 8.370 nan 0.000 0.437 54 L N 2.291 123.497 121.223 -0.028 0.000 2.601 54 L HA 0.071 4.411 4.340 0.001 0.000 0.277 54 L C 0.197 177.022 176.870 -0.076 0.000 1.219 54 L CA 1.050 55.859 54.840 -0.051 0.000 0.915 54 L CB 0.176 42.203 42.059 -0.054 0.000 1.160 54 L HN 0.291 nan 8.230 nan 0.000 0.494 55 S N 3.849 119.425 115.700 -0.207 0.000 2.776 55 S HA 0.901 5.371 4.470 0.001 0.000 0.292 55 S C -1.308 173.092 174.600 -0.335 0.000 1.187 55 S CA -0.322 57.639 58.200 -0.398 0.000 0.834 55 S CB 0.908 63.758 63.200 -0.582 0.000 1.199 55 S HN 0.627 nan 8.310 nan 0.000 0.514 56 F N -0.124 119.697 119.950 -0.215 0.000 2.678 56 F HA 0.743 5.270 4.527 0.000 0.000 0.308 56 F C -0.364 175.524 175.800 0.147 0.000 1.118 56 F CA -0.935 57.030 58.000 -0.057 0.000 0.959 56 F CB 0.789 39.656 39.000 -0.223 0.000 1.305 56 F HN 0.504 nan 8.300 nan 0.000 0.443 57 S N 0.707 116.638 115.700 0.385 0.000 2.707 57 S HA 0.314 4.784 4.470 0.001 0.000 0.276 57 S C 1.030 175.620 174.600 -0.015 0.000 1.179 57 S CA -0.432 57.869 58.200 0.168 0.000 0.992 57 S CB 1.477 64.743 63.200 0.111 0.000 1.030 57 S HN 0.997 nan 8.310 nan 0.000 0.554 58 K N 1.195 121.511 120.400 -0.139 0.000 2.071 58 K HA -0.300 4.020 4.320 0.001 0.000 0.217 58 K C 1.187 177.479 176.600 -0.513 0.000 1.054 58 K CA 2.295 58.385 56.287 -0.327 0.000 0.937 58 K CB -1.157 31.217 32.500 -0.211 0.000 0.719 58 K HN 0.781 nan 8.250 nan 0.000 0.454 59 D N -0.589 119.653 120.400 -0.264 0.000 2.392 59 D HA -0.216 4.424 4.640 0.001 0.000 0.228 59 D C 0.093 176.337 176.300 -0.093 0.000 1.003 59 D CA 0.938 54.828 54.000 -0.183 0.000 0.917 59 D CB -0.487 40.283 40.800 -0.051 0.000 0.890 59 D HN 0.709 nan 8.370 nan 0.000 0.532 60 W N 0.158 121.409 121.300 -0.083 0.000 1.432 60 W HA -0.256 4.404 4.660 0.000 0.000 0.247 60 W C 0.295 176.559 176.519 -0.424 0.000 1.009 60 W CA 0.358 57.532 57.345 -0.284 0.000 0.410 60 W CB -2.330 26.946 29.460 -0.306 0.000 2.021 60 W HN 0.187 nan 8.180 nan 0.000 1.167 61 S N 0.857 116.520 115.700 -0.062 0.000 2.545 61 S HA 0.619 5.089 4.470 0.001 0.000 0.275 61 S C -0.155 174.312 174.600 -0.221 0.000 1.299 61 S CA -0.680 57.425 58.200 -0.158 0.000 1.048 61 S CB 0.668 63.854 63.200 -0.024 0.000 0.938 61 S HN 0.091 nan 8.310 nan 0.000 0.496 62 F N 2.003 121.771 119.950 -0.305 0.000 2.406 62 F HA 0.521 5.048 4.527 0.001 0.000 0.327 62 F C 0.337 175.962 175.800 -0.292 0.000 1.153 62 F CA -0.514 57.250 58.000 -0.392 0.000 1.218 62 F CB 0.605 39.166 39.000 -0.731 0.000 1.215 62 F HN 0.778 nan 8.300 nan 0.000 0.570 63 Y N -0.625 119.782 120.300 0.179 0.000 2.571 63 Y HA 0.843 5.393 4.550 0.000 0.000 0.341 63 Y C -2.015 174.068 175.900 0.304 0.000 1.076 63 Y CA -1.923 56.311 58.100 0.222 0.000 1.029 63 Y CB 1.203 39.702 38.460 0.065 0.000 1.308 63 Y HN 0.482 nan 8.280 nan 0.000 0.461 64 L N 3.027 124.522 121.223 0.454 0.000 2.506 64 L HA 0.511 4.852 4.340 0.001 0.000 0.257 64 L C -1.787 175.361 176.870 0.465 0.000 0.964 64 L CA -0.993 54.068 54.840 0.370 0.000 0.836 64 L CB 2.690 44.923 42.059 0.290 0.000 1.384 64 L HN 0.745 nan 8.230 nan 0.000 0.410 65 L N 2.131 123.591 121.223 0.396 0.000 2.298 65 L HA 0.518 4.859 4.340 0.001 0.000 0.284 65 L C -1.446 175.598 176.870 0.291 0.000 1.013 65 L CA 0.055 55.149 54.840 0.423 0.000 0.824 65 L CB 0.881 43.155 42.059 0.358 0.000 1.221 65 L HN 0.278 nan 8.230 nan 0.000 0.418 66 Y N 5.684 126.119 120.300 0.225 0.000 2.335 66 Y HA 0.533 5.084 4.550 0.001 0.000 0.339 66 Y C -0.656 175.292 175.900 0.080 0.000 0.987 66 Y CA -0.169 57.992 58.100 0.101 0.000 1.140 66 Y CB 1.003 39.482 38.460 0.032 0.000 1.173 66 Y HN 0.565 nan 8.280 nan 0.000 0.486 67 Y N 0.002 120.334 120.300 0.053 0.000 2.512 67 Y HA 0.834 5.384 4.550 0.001 0.000 0.348 67 Y C -0.663 175.264 175.900 0.045 0.000 0.990 67 Y CA -1.350 56.742 58.100 -0.015 0.000 1.033 67 Y CB 1.851 40.260 38.460 -0.084 0.000 1.259 67 Y HN 0.453 nan 8.280 nan 0.000 0.461 68 T N 1.249 115.892 114.554 0.147 0.000 2.900 68 T HA 0.270 4.621 4.350 0.001 0.000 0.303 68 T C -1.453 173.331 174.700 0.139 0.000 1.142 68 T CA -0.717 61.455 62.100 0.120 0.000 1.007 68 T CB 1.651 70.503 68.868 -0.027 0.000 1.156 68 T HN 0.878 nan 8.240 nan 0.000 0.490 69 E N 1.932 122.132 120.200 -0.000 0.000 2.373 69 E HA 0.503 4.853 4.350 0.001 0.000 0.267 69 E C -0.900 175.614 176.600 -0.144 0.000 1.032 69 E CA -0.340 55.770 56.400 -0.483 0.000 0.889 69 E CB 0.385 29.840 29.700 -0.409 0.000 0.984 69 E HN 0.427 nan 8.360 nan 0.000 0.425 70 F N 0.025 119.689 119.950 -0.478 0.000 2.773 70 F HA 0.451 4.978 4.527 0.001 0.000 0.314 70 F C -1.674 173.942 175.800 -0.307 0.000 1.160 70 F CA -1.338 56.453 58.000 -0.349 0.000 0.920 70 F CB 1.185 39.903 39.000 -0.471 0.000 1.323 70 F HN 0.139 nan 8.300 nan 0.000 0.457 71 T N 4.106 118.327 114.554 -0.556 0.000 2.963 71 T HA 0.451 4.802 4.350 0.001 0.000 0.328 71 T C -2.831 171.503 174.700 -0.610 0.000 1.048 71 T CA -0.987 60.749 62.100 -0.606 0.000 1.033 71 T CB 1.223 69.933 68.868 -0.263 0.000 1.010 71 T HN 0.503 nan 8.240 nan 0.000 0.469 72 P HA 0.233 nan 4.420 nan 0.000 0.268 72 P C -0.017 177.250 177.300 -0.054 0.000 1.208 72 P CA -0.055 62.808 63.100 -0.396 0.000 0.777 72 P CB 0.717 32.266 31.700 -0.252 0.000 0.875 73 T N -3.200 111.430 114.554 0.127 0.000 2.693 73 T HA 0.231 4.581 4.350 0.001 0.000 0.278 73 T C 1.062 175.834 174.700 0.120 0.000 0.994 73 T CA -0.596 61.560 62.100 0.094 0.000 1.033 73 T CB 1.400 70.317 68.868 0.082 0.000 1.342 73 T HN 0.430 nan 8.240 nan 0.000 0.538 74 E N 0.893 121.139 120.200 0.077 0.000 2.031 74 E HA -0.142 4.208 4.350 0.001 0.000 0.193 74 E C 1.235 177.879 176.600 0.073 0.000 0.994 74 E CA 1.424 57.862 56.400 0.063 0.000 0.800 74 E CB -0.054 29.669 29.700 0.039 0.000 0.752 74 E HN 0.692 nan 8.360 nan 0.000 0.447 75 K N -0.216 120.227 120.400 0.071 0.000 2.564 75 K HA 0.256 4.576 4.320 0.001 0.000 0.205 75 K C -0.667 175.970 176.600 0.063 0.000 1.053 75 K CA -0.406 55.917 56.287 0.060 0.000 1.072 75 K CB 0.714 33.234 32.500 0.034 0.000 0.822 75 K HN -0.126 nan 8.250 nan 0.000 0.497 76 D N 2.734 123.198 120.400 0.105 0.000 2.277 76 D HA 0.126 4.766 4.640 0.001 0.000 0.249 76 D C -0.660 175.689 176.300 0.082 0.000 1.134 76 D CA 0.051 54.081 54.000 0.049 0.000 0.863 76 D CB 1.370 42.217 40.800 0.079 0.000 1.143 76 D HN 0.208 nan 8.370 nan 0.000 0.458 77 E N 1.761 121.928 120.200 -0.056 0.000 2.227 77 E HA 0.260 4.610 4.350 0.001 0.000 0.282 77 E C -0.792 175.728 176.600 -0.134 0.000 1.015 77 E CA -0.414 56.006 56.400 0.033 0.000 0.823 77 E CB 1.019 30.732 29.700 0.021 0.000 1.081 77 E HN 0.347 nan 8.360 nan 0.000 0.396 78 Y N 0.495 120.980 120.300 0.308 0.000 2.524 78 Y HA 0.684 5.235 4.550 0.001 0.000 0.344 78 Y C 0.011 176.039 175.900 0.212 0.000 1.012 78 Y CA -0.783 57.451 58.100 0.222 0.000 1.068 78 Y CB 2.282 40.840 38.460 0.164 0.000 1.249 78 Y HN 0.544 nan 8.280 nan 0.000 0.468 79 A N 0.566 123.536 122.820 0.251 0.000 2.605 79 A HA 0.555 4.876 4.320 0.001 0.000 0.294 79 A C -1.872 175.765 177.584 0.088 0.000 1.062 79 A CA -0.756 51.385 52.037 0.172 0.000 0.682 79 A CB 0.823 19.895 19.000 0.120 0.000 1.278 79 A HN 0.852 nan 8.150 nan 0.000 0.410 80 c N 1.528 120.169 118.600 0.068 0.000 2.319 80 c HA 0.806 5.376 4.570 0.001 0.000 0.335 80 c C 0.317 174.400 174.090 -0.013 0.000 1.274 80 c CA -0.391 55.942 56.329 0.007 0.000 1.806 80 c CB 0.061 42.577 42.510 0.010 0.000 2.329 80 c HN 0.830 nan 8.230 nan 0.000 0.524 81 R N 5.065 125.533 120.500 -0.053 0.000 2.337 81 R HA 0.662 5.002 4.340 0.001 0.000 0.319 81 R C -1.499 174.739 176.300 -0.103 0.000 0.954 81 R CA -0.308 55.758 56.100 -0.058 0.000 0.840 81 R CB 1.091 31.364 30.300 -0.046 0.000 1.164 81 R HN 0.690 nan 8.270 nan 0.000 0.472 82 V N 4.128 123.987 119.914 -0.092 0.000 2.547 82 V HA 0.402 4.522 4.120 0.001 0.000 0.299 82 V C -0.286 175.758 176.094 -0.083 0.000 1.040 82 V CA -0.827 61.398 62.300 -0.127 0.000 0.913 82 V CB 1.890 33.632 31.823 -0.136 0.000 0.992 82 V HN 0.804 nan 8.190 nan 0.000 0.449 83 N N 1.666 120.313 118.700 -0.087 0.000 2.225 83 N HA 0.576 5.316 4.740 0.001 0.000 0.298 83 N C -1.459 174.062 175.510 0.018 0.000 1.076 83 N CA -0.573 52.457 53.050 -0.034 0.000 0.792 83 N CB 1.354 39.812 38.487 -0.048 0.000 1.498 83 N HN 0.894 nan 8.380 nan 0.000 0.474 84 H N 2.045 121.073 119.070 -0.070 0.000 3.037 84 H HA 0.094 4.650 4.556 0.001 0.000 0.336 84 H C -0.245 175.079 175.328 -0.008 0.000 1.323 84 H CA -0.509 55.510 56.048 -0.048 0.000 1.159 84 H CB 1.552 31.282 29.762 -0.054 0.000 1.882 84 H HN 0.372 nan 8.280 nan 0.000 0.535 85 V N 2.941 122.541 119.914 -0.523 0.000 2.688 85 V HA -0.194 3.927 4.120 0.001 0.000 0.256 85 V C 1.972 178.061 176.094 -0.008 0.000 1.084 85 V CA 2.980 65.136 62.300 -0.240 0.000 1.103 85 V CB -0.621 31.034 31.823 -0.280 0.000 0.688 85 V HN 0.859 nan 8.190 nan 0.000 0.480 86 T N -2.210 112.485 114.554 0.234 0.000 3.129 86 T HA 0.249 4.599 4.350 0.001 0.000 0.251 86 T C 0.308 175.096 174.700 0.147 0.000 1.117 86 T CA 0.012 62.251 62.100 0.231 0.000 1.034 86 T CB -0.400 68.648 68.868 0.301 0.000 0.968 86 T HN 0.354 nan 8.240 nan 0.000 0.526 87 L N 0.932 122.228 121.223 0.121 0.000 2.349 87 L HA 0.479 4.819 4.340 0.001 0.000 0.278 87 L C 0.969 177.861 176.870 0.036 0.000 0.996 87 L CA -0.766 54.115 54.840 0.069 0.000 0.825 87 L CB 2.100 44.197 42.059 0.063 0.000 1.243 87 L HN -0.038 nan 8.230 nan 0.000 0.412 88 S N 1.129 116.845 115.700 0.026 0.000 2.395 88 S HA -0.048 4.422 4.470 0.001 0.000 0.225 88 S C 0.385 174.990 174.600 0.008 0.000 1.027 88 S CA 0.708 58.916 58.200 0.014 0.000 0.965 88 S CB 0.014 63.222 63.200 0.014 0.000 0.812 88 S HN 0.749 nan 8.310 nan 0.000 0.482 89 Q N 0.761 120.566 119.800 0.009 0.000 2.375 89 Q HA 0.538 4.878 4.340 0.001 0.000 0.271 89 Q C -3.337 172.665 176.000 0.003 0.000 1.074 89 Q CA -2.533 53.272 55.803 0.004 0.000 0.808 89 Q CB 0.963 29.703 28.738 0.004 0.000 1.327 89 Q HN -0.120 nan 8.270 nan 0.000 0.441 90 P HA -0.080 nan 4.420 nan 0.000 0.261 90 P C -1.148 176.148 177.300 -0.007 0.000 1.173 90 P CA 0.263 63.356 63.100 -0.012 0.000 0.760 90 P CB 0.380 32.069 31.700 -0.019 0.000 0.783 91 K N 4.281 124.675 120.400 -0.010 0.000 2.262 91 K HA 0.337 4.657 4.320 0.001 0.000 0.282 91 K C -0.518 176.079 176.600 -0.005 0.000 1.066 91 K CA -0.352 55.934 56.287 -0.003 0.000 0.901 91 K CB 0.071 32.570 32.500 -0.002 0.000 1.089 91 K HN 0.406 nan 8.250 nan 0.000 0.476 92 I N 4.572 125.146 120.570 0.007 0.000 2.412 92 I HA 0.248 4.418 4.170 0.001 0.000 0.296 92 I C -0.675 175.463 176.117 0.035 0.000 0.987 92 I CA -1.222 60.087 61.300 0.015 0.000 1.180 92 I CB 1.963 39.973 38.000 0.017 0.000 1.340 92 I HN 0.260 nan 8.210 nan 0.000 0.455 93 V N 6.181 126.127 119.914 0.053 0.000 2.407 93 V HA 0.278 4.398 4.120 0.001 0.000 0.291 93 V C 0.082 176.247 176.094 0.118 0.000 1.018 93 V CA -1.090 61.258 62.300 0.080 0.000 0.842 93 V CB 1.389 33.266 31.823 0.091 0.000 0.996 93 V HN 0.582 nan 8.190 nan 0.000 0.426 94 K N 3.116 123.583 120.400 0.113 0.000 2.451 94 K HA 0.024 4.344 4.320 0.001 0.000 0.280 94 K C -0.266 176.464 176.600 0.217 0.000 1.020 94 K CA -0.154 56.222 56.287 0.150 0.000 1.008 94 K CB 0.834 33.391 32.500 0.095 0.000 0.917 94 K HN 0.739 nan 8.250 nan 0.000 0.478 95 W N 4.509 125.876 121.300 0.110 0.000 2.303 95 W HA 0.004 4.665 4.660 0.001 0.000 0.318 95 W C -0.241 176.358 176.519 0.133 0.000 1.362 95 W CA 0.002 57.424 57.345 0.128 0.000 1.234 95 W CB 0.368 29.919 29.460 0.151 0.000 1.248 95 W HN 0.421 nan 8.180 nan 0.000 0.546 96 D N 5.892 125.985 120.400 -0.512 0.000 2.481 96 D HA 0.153 4.793 4.640 0.001 0.000 0.246 96 D C 1.089 176.917 176.300 -0.787 0.000 1.109 96 D CA -0.582 53.063 54.000 -0.592 0.000 0.845 96 D CB 1.220 41.889 40.800 -0.218 0.000 1.160 96 D HN 0.678 nan 8.370 nan 0.000 0.534 97 R N 2.047 121.966 120.500 -0.969 0.000 2.341 97 R HA -0.020 4.320 4.340 0.001 0.000 0.213 97 R C 0.198 176.400 176.300 -0.164 0.000 1.082 97 R CA 0.741 56.516 56.100 -0.542 0.000 1.017 97 R CB 0.133 30.192 30.300 -0.402 0.000 0.860 97 R HN 0.169 nan 8.270 nan 0.000 0.473 98 D N 0.822 121.123 120.400 -0.165 0.000 2.340 98 D HA 0.155 4.795 4.640 0.001 0.000 0.217 98 D C 0.623 176.905 176.300 -0.031 0.000 1.081 98 D CA 0.448 54.407 54.000 -0.068 0.000 0.842 98 D CB 0.408 41.167 40.800 -0.069 0.000 0.934 98 D HN 0.396 nan 8.370 nan 0.000 0.511 99 M N 0.000 119.591 119.600 -0.015 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.316 55.300 0.027 0.000 0.988 99 M CB 0.000 32.607 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411