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 1s8d_1_B 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 0.000 176.113 176.117 -0.007 0.000 1.063 1 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 1 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 2 Q N 4.991 124.828 119.800 0.062 0.000 2.345 2 Q HA 0.693 5.033 4.340 0.000 0.000 0.268 2 Q C -1.427 174.677 176.000 0.173 0.000 1.054 2 Q CA -1.039 54.863 55.803 0.164 0.000 0.835 2 Q CB 2.873 31.701 28.738 0.149 0.000 1.339 2 Q HN 0.454 nan 8.270 nan 0.000 0.447 3 R N 0.411 121.071 120.500 0.268 0.000 2.604 3 R HA 0.370 4.710 4.340 0.000 0.000 0.281 3 R C -0.908 175.521 176.300 0.214 0.000 1.020 3 R CA -0.599 55.626 56.100 0.208 0.000 0.899 3 R CB 2.313 32.728 30.300 0.192 0.000 1.205 3 R HN 0.486 nan 8.270 nan 0.000 0.450 4 T N 3.459 118.094 114.554 0.135 0.000 2.907 4 T HA 0.297 4.647 4.350 0.000 0.000 0.298 4 T C -2.132 172.582 174.700 0.023 0.000 1.017 4 T CA -1.558 60.582 62.100 0.067 0.000 1.118 4 T CB 0.681 69.588 68.868 0.066 0.000 0.948 4 T HN 0.319 nan 8.240 nan 0.000 0.531 5 P HA 0.294 nan 4.420 nan 0.000 0.280 5 P C -0.807 176.483 177.300 -0.017 0.000 1.244 5 P CA -0.461 62.604 63.100 -0.058 0.000 0.784 5 P CB 0.775 32.268 31.700 -0.346 0.000 0.913 6 K N 2.458 122.879 120.400 0.034 0.000 2.144 6 K HA 0.521 4.841 4.320 0.000 0.000 0.270 6 K C -0.067 176.539 176.600 0.010 0.000 1.005 6 K CA -0.618 55.686 56.287 0.028 0.000 0.932 6 K CB 0.689 33.215 32.500 0.044 0.000 1.021 6 K HN 0.417 nan 8.250 nan 0.000 0.462 7 I N 2.397 122.987 120.570 0.033 0.000 2.533 7 I HA 0.264 4.434 4.170 0.000 0.000 0.290 7 I C -0.665 175.531 176.117 0.132 0.000 1.056 7 I CA -0.558 60.777 61.300 0.058 0.000 1.057 7 I CB 1.770 39.787 38.000 0.029 0.000 1.240 7 I HN 0.600 nan 8.210 nan 0.000 0.423 8 Q N 4.355 124.293 119.800 0.231 0.000 2.323 8 Q HA 0.662 5.002 4.340 0.000 0.000 0.271 8 Q C -1.354 174.920 176.000 0.457 0.000 1.048 8 Q CA -0.727 55.270 55.803 0.323 0.000 0.792 8 Q CB 3.640 32.571 28.738 0.322 0.000 1.280 8 Q HN 0.416 nan 8.270 nan 0.000 0.441 9 V N 3.605 123.779 119.914 0.434 0.000 2.448 9 V HA 0.649 4.769 4.120 0.000 0.000 0.295 9 V C -1.076 175.368 176.094 0.583 0.000 1.025 9 V CA -0.695 61.822 62.300 0.361 0.000 0.859 9 V CB 0.575 32.563 31.823 0.274 0.000 0.988 9 V HN 0.758 nan 8.190 nan 0.000 0.431 10 Y N 1.410 121.840 120.300 0.217 0.000 2.741 10 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 10 Y C -0.404 175.559 175.900 0.105 0.000 1.226 10 Y CA -1.385 56.909 58.100 0.323 0.000 1.072 10 Y CB 0.957 39.560 38.460 0.238 0.000 1.331 10 Y HN 0.563 nan 8.280 nan 0.000 0.453 11 S N 1.078 116.980 115.700 0.336 0.000 2.525 11 S HA 0.418 4.888 4.470 0.000 0.000 0.290 11 S C 0.813 175.530 174.600 0.194 0.000 1.152 11 S CA -0.499 57.799 58.200 0.163 0.000 1.072 11 S CB 2.071 65.500 63.200 0.381 0.000 1.027 11 S HN 1.044 nan 8.310 nan 0.000 0.500 12 R N 1.315 121.852 120.500 0.062 0.000 2.096 12 R HA -0.108 4.232 4.340 0.000 0.000 0.240 12 R C 0.111 176.296 176.300 -0.193 0.000 1.139 12 R CA 1.404 57.435 56.100 -0.115 0.000 0.952 12 R CB -0.206 29.910 30.300 -0.308 0.000 0.854 12 R HN 0.799 nan 8.270 nan 0.000 0.436 13 H N -0.468 118.720 119.070 0.197 0.000 2.573 13 H HA 0.327 4.883 4.556 0.000 0.000 0.351 13 H C -2.309 173.123 175.328 0.174 0.000 1.163 13 H CA -2.839 53.303 56.048 0.155 0.000 1.205 13 H CB 1.166 31.002 29.762 0.124 0.000 1.605 13 H HN 0.031 nan 8.280 nan 0.000 0.525 14 P HA -0.051 nan 4.420 nan 0.000 0.260 14 P C -0.465 176.963 177.300 0.213 0.000 1.172 14 P CA 0.261 63.487 63.100 0.209 0.000 0.760 14 P CB 0.225 32.011 31.700 0.144 0.000 0.773 15 A N 3.563 126.537 122.820 0.257 0.000 2.520 15 A HA 0.183 4.503 4.320 0.000 0.000 0.245 15 A C 0.325 177.997 177.584 0.147 0.000 1.072 15 A CA 0.420 52.619 52.037 0.270 0.000 0.761 15 A CB -0.332 18.912 19.000 0.407 0.000 1.004 15 A HN 0.597 nan 8.150 nan 0.000 0.499 16 E N 2.608 122.866 120.200 0.096 0.000 2.294 16 E HA 0.161 4.511 4.350 0.000 0.000 0.272 16 E C -1.050 175.562 176.600 0.021 0.000 0.896 16 E CA -0.769 55.661 56.400 0.049 0.000 0.802 16 E CB 0.694 30.411 29.700 0.028 0.000 1.267 16 E HN 0.773 nan 8.360 nan 0.000 0.406 17 N N 2.237 120.958 118.700 0.035 0.000 2.356 17 N HA 0.036 4.776 4.740 0.000 0.000 0.252 17 N C 1.019 176.526 175.510 -0.005 0.000 1.241 17 N CA 1.835 54.900 53.050 0.026 0.000 0.861 17 N CB 1.044 39.555 38.487 0.040 0.000 1.075 17 N HN 0.930 nan 8.380 nan 0.000 0.461 18 G N 0.920 109.706 108.800 -0.023 0.000 2.234 18 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 18 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 18 G C -0.198 174.664 174.900 -0.064 0.000 0.987 18 G CA 0.274 45.352 45.100 -0.036 0.000 0.625 18 G HN 0.497 nan 8.290 nan 0.000 0.532 19 K N 1.261 121.611 120.400 -0.083 0.000 2.265 19 K HA 0.613 4.933 4.320 0.000 0.000 0.267 19 K C 0.414 176.913 176.600 -0.167 0.000 0.994 19 K CA -0.467 55.761 56.287 -0.098 0.000 0.860 19 K CB 1.621 34.082 32.500 -0.066 0.000 1.099 19 K HN 0.159 nan 8.250 nan 0.000 0.448 20 S N 2.667 118.267 115.700 -0.167 0.000 2.553 20 S HA -0.027 4.443 4.470 0.000 0.000 0.293 20 S C 0.237 174.694 174.600 -0.238 0.000 1.296 20 S CA 0.470 58.530 58.200 -0.232 0.000 1.046 20 S CB 0.037 63.131 63.200 -0.176 0.000 0.810 20 S HN 0.687 nan 8.310 nan 0.000 0.505 21 N N 0.643 119.124 118.700 -0.365 0.000 3.378 21 N HA 0.456 5.196 4.740 0.000 0.000 0.294 21 N C -2.125 173.241 175.510 -0.239 0.000 1.544 21 N CA -0.482 52.472 53.050 -0.159 0.000 0.872 21 N CB 0.606 38.945 38.487 -0.247 0.000 1.670 21 N HN 0.458 nan 8.380 nan 0.000 0.551 22 F N 0.981 121.059 119.950 0.215 0.000 2.547 22 F HA 0.490 5.017 4.527 0.000 0.000 0.316 22 F C -0.161 175.680 175.800 0.068 0.000 1.121 22 F CA -0.724 57.388 58.000 0.187 0.000 0.911 22 F CB 1.611 40.637 39.000 0.043 0.000 1.179 22 F HN 0.212 nan 8.300 nan 0.000 0.443 23 L N 5.026 126.153 121.223 -0.160 0.000 2.264 23 L HA 0.543 4.883 4.340 0.000 0.000 0.289 23 L C -0.890 175.749 176.870 -0.386 0.000 1.044 23 L CA -0.168 54.214 54.840 -0.763 0.000 0.807 23 L CB 0.218 41.339 42.059 -1.563 0.000 1.192 23 L HN 0.456 nan 8.230 nan 0.000 0.425 24 N N 3.741 122.163 118.700 -0.463 0.000 2.370 24 N HA 0.443 5.183 4.740 0.000 0.000 0.303 24 N C -1.416 173.894 175.510 -0.334 0.000 1.103 24 N CA -0.350 52.456 53.050 -0.407 0.000 0.848 24 N CB 1.939 39.941 38.487 -0.808 0.000 1.235 24 N HN 0.630 nan 8.380 nan 0.000 0.496 25 c N 3.191 121.768 118.600 -0.038 0.000 2.407 25 c HA 0.397 4.967 4.570 0.000 0.000 0.328 25 c C -1.133 173.139 174.090 0.304 0.000 1.137 25 c CA -0.746 55.645 56.329 0.104 0.000 1.390 25 c CB -1.293 41.252 42.510 0.059 0.000 1.989 25 c HN 0.664 nan 8.230 nan 0.000 0.432 26 Y N 6.570 127.022 120.300 0.254 0.000 2.335 26 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 26 Y C -0.100 175.961 175.900 0.267 0.000 0.987 26 Y CA -0.627 57.663 58.100 0.318 0.000 1.140 26 Y CB 1.278 39.979 38.460 0.402 0.000 1.173 26 Y HN 0.651 nan 8.280 nan 0.000 0.486 27 V N 3.792 123.692 119.914 -0.023 0.000 2.417 27 V HA 0.928 5.048 4.120 0.000 0.000 0.291 27 V C -0.457 175.646 176.094 0.015 0.000 1.024 27 V CA -0.289 61.981 62.300 -0.049 0.000 0.861 27 V CB 0.743 32.507 31.823 -0.097 0.000 0.985 27 V HN 0.836 nan 8.190 nan 0.000 0.436 28 S N 1.901 117.631 115.700 0.051 0.000 2.705 28 S HA 0.851 5.321 4.470 0.000 0.000 0.280 28 S C 0.703 175.452 174.600 0.249 0.000 1.174 28 S CA -0.089 58.186 58.200 0.125 0.000 0.823 28 S CB 1.146 64.225 63.200 -0.203 0.000 1.162 28 S HN 2.594 nan 8.310 nan 0.000 0.487 29 G N 0.383 109.267 108.800 0.140 0.000 2.203 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.263 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.263 29 G C -0.233 174.777 174.900 0.183 0.000 1.012 29 G CA 0.861 46.033 45.100 0.119 0.000 0.749 29 G HN 1.572 nan 8.290 nan 0.000 0.512 30 F N -1.407 118.594 119.950 0.086 0.000 2.497 30 F HA 0.923 5.450 4.527 0.000 0.000 0.331 30 F C 0.042 176.022 175.800 0.300 0.000 1.060 30 F CA -2.177 55.864 58.000 0.069 0.000 0.989 30 F CB 1.533 40.416 39.000 -0.195 0.000 1.245 30 F HN 0.185 nan 8.300 nan 0.000 0.486 31 H N 1.003 120.346 119.070 0.455 0.000 3.151 31 H HA 0.304 4.860 4.556 0.000 0.000 0.333 31 H C -3.048 172.575 175.328 0.492 0.000 1.093 31 H CA -1.445 54.884 56.048 0.468 0.000 1.342 31 H CB 3.003 32.897 29.762 0.220 0.000 1.983 31 H HN 0.497 nan 8.280 nan 0.000 0.503 32 P HA 0.019 nan 4.420 nan 0.000 0.282 32 P C 0.636 178.068 177.300 0.220 0.000 1.286 32 P CA -0.042 63.221 63.100 0.272 0.000 0.777 32 P CB 0.850 32.653 31.700 0.170 0.000 1.184 33 S N -2.549 113.004 115.700 -0.245 0.000 2.496 33 S HA -0.008 4.462 4.470 0.000 0.000 0.224 33 S C 0.483 175.076 174.600 -0.013 0.000 0.996 33 S CA 0.156 58.074 58.200 -0.469 0.000 0.927 33 S CB -0.770 61.617 63.200 -1.355 0.000 0.774 33 S HN 0.324 nan 8.310 nan 0.000 0.524 34 D N 2.142 122.538 120.400 -0.006 0.000 2.417 34 D HA 0.394 5.034 4.640 0.000 0.000 0.250 34 D C -0.259 176.089 176.300 0.080 0.000 1.166 34 D CA 0.355 54.356 54.000 0.001 0.000 0.881 34 D CB 0.767 41.542 40.800 -0.041 0.000 1.164 34 D HN 0.204 nan 8.370 nan 0.000 0.467 35 I N 1.140 121.729 120.570 0.032 0.000 2.984 35 I HA 0.223 4.393 4.170 0.000 0.000 0.303 35 I C -1.429 174.636 176.117 -0.087 0.000 1.381 35 I CA -0.671 60.616 61.300 -0.021 0.000 0.988 35 I CB 2.504 40.376 38.000 -0.214 0.000 1.307 35 I HN 0.285 nan 8.210 nan 0.000 0.460 36 E N 4.655 124.775 120.200 -0.133 0.000 2.185 36 E HA 0.640 4.990 4.350 0.000 0.000 0.261 36 E C -1.883 174.557 176.600 -0.266 0.000 0.879 36 E CA -0.516 55.795 56.400 -0.149 0.000 0.756 36 E CB 1.836 31.480 29.700 -0.094 0.000 1.152 36 E HN 0.369 nan 8.360 nan 0.000 0.416 37 V N 4.758 124.422 119.914 -0.416 0.000 2.483 37 V HA 0.413 4.533 4.120 0.000 0.000 0.297 37 V C -0.678 175.154 176.094 -0.438 0.000 1.027 37 V CA -0.846 61.077 62.300 -0.628 0.000 0.855 37 V CB 1.883 32.823 31.823 -1.471 0.000 0.995 37 V HN 0.706 nan 8.190 nan 0.000 0.424 38 D N 3.986 124.233 120.400 -0.255 0.000 2.780 38 D HA 0.559 5.199 4.640 0.000 0.000 0.242 38 D C -0.817 175.428 176.300 -0.092 0.000 1.135 38 D CA -0.341 53.582 54.000 -0.127 0.000 0.859 38 D CB 3.001 43.754 40.800 -0.078 0.000 1.530 38 D HN 0.309 nan 8.370 nan 0.000 0.493 39 L N 2.011 123.205 121.223 -0.047 0.000 2.307 39 L HA 0.495 4.835 4.340 0.000 0.000 0.282 39 L C -0.205 176.662 176.870 -0.004 0.000 1.051 39 L CA -0.627 54.194 54.840 -0.032 0.000 0.804 39 L CB 1.039 43.071 42.059 -0.046 0.000 1.197 39 L HN 0.129 nan 8.230 nan 0.000 0.431 40 L N 3.418 124.652 121.223 0.018 0.000 2.346 40 L HA 0.563 4.903 4.340 0.000 0.000 0.274 40 L C -0.386 176.490 176.870 0.010 0.000 1.007 40 L CA -0.733 54.114 54.840 0.012 0.000 0.818 40 L CB 2.094 44.149 42.059 -0.007 0.000 1.284 40 L HN 0.517 nan 8.230 nan 0.000 0.424 41 K N 3.024 123.390 120.400 -0.057 0.000 2.483 41 K HA 0.274 4.594 4.320 0.000 0.000 0.256 41 K C -0.528 175.957 176.600 -0.191 0.000 0.961 41 K CA -0.458 55.686 56.287 -0.239 0.000 0.873 41 K CB 0.642 33.075 32.500 -0.112 0.000 1.107 41 K HN 0.659 nan 8.250 nan 0.000 0.432 42 N N 3.283 121.846 118.700 -0.229 0.000 2.727 42 N HA -0.218 4.522 4.740 0.000 0.000 0.249 42 N C 0.577 176.044 175.510 -0.072 0.000 1.048 42 N CA 1.506 54.480 53.050 -0.127 0.000 0.714 42 N CB -1.253 37.168 38.487 -0.109 0.000 0.959 42 N HN 1.120 nan 8.380 nan 0.000 0.544 43 G N -1.116 107.648 108.800 -0.059 0.000 2.253 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.251 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.251 43 G C -0.141 174.741 174.900 -0.029 0.000 0.998 43 G CA 0.656 45.736 45.100 -0.034 0.000 0.621 43 G HN 0.539 nan 8.290 nan 0.000 0.524 44 E N 0.609 120.789 120.200 -0.033 0.000 2.191 44 E HA 0.427 4.777 4.350 0.000 0.000 0.278 44 E C 0.523 177.114 176.600 -0.015 0.000 0.972 44 E CA -0.891 55.496 56.400 -0.022 0.000 0.804 44 E CB 1.296 30.985 29.700 -0.019 0.000 1.110 44 E HN 0.384 nan 8.360 nan 0.000 0.394 45 R N 3.416 123.910 120.500 -0.011 0.000 2.570 45 R HA 0.075 4.415 4.340 0.000 0.000 0.277 45 R C -0.465 175.837 176.300 0.003 0.000 1.039 45 R CA -0.001 56.095 56.100 -0.006 0.000 1.065 45 R CB 0.274 30.568 30.300 -0.009 0.000 0.964 45 R HN 0.473 nan 8.270 nan 0.000 0.428 46 I N 4.132 124.708 120.570 0.009 0.000 2.342 46 I HA 0.016 4.186 4.170 0.000 0.000 0.291 46 I C 1.409 177.532 176.117 0.009 0.000 1.010 46 I CA -0.203 61.108 61.300 0.017 0.000 1.308 46 I CB 1.668 39.684 38.000 0.026 0.000 1.400 46 I HN 0.762 nan 8.210 nan 0.000 0.488 47 E N 5.391 125.596 120.200 0.008 0.000 2.112 47 E HA -0.101 4.250 4.350 0.000 0.000 0.190 47 E C 0.908 177.506 176.600 -0.002 0.000 0.979 47 E CA 0.955 57.358 56.400 0.005 0.000 0.814 47 E CB 0.294 29.997 29.700 0.004 0.000 0.762 47 E HN 0.434 nan 8.360 nan 0.000 0.460 48 K N 1.240 121.637 120.400 -0.006 0.000 2.278 48 K HA 0.173 4.493 4.320 0.000 0.000 0.237 48 K C -1.194 175.379 176.600 -0.046 0.000 1.229 48 K CA -0.141 56.133 56.287 -0.021 0.000 1.155 48 K CB -0.022 32.471 32.500 -0.011 0.000 1.590 48 K HN -0.169 nan 8.250 nan 0.000 0.290 49 V N 2.716 122.596 119.914 -0.057 0.000 2.540 49 V HA 0.326 4.446 4.120 0.000 0.000 0.302 49 V C -0.377 175.607 176.094 -0.184 0.000 1.035 49 V CA -0.852 61.389 62.300 -0.098 0.000 0.873 49 V CB 1.901 33.730 31.823 0.010 0.000 0.992 49 V HN 0.564 nan 8.190 nan 0.000 0.428 50 E N 2.347 122.274 120.200 -0.455 0.000 2.339 50 E HA 0.756 5.106 4.350 0.000 0.000 0.262 50 E C -1.491 174.693 176.600 -0.693 0.000 0.934 50 E CA -0.890 55.162 56.400 -0.581 0.000 0.802 50 E CB 2.547 31.869 29.700 -0.631 0.000 1.275 50 E HN 0.978 nan 8.360 nan 0.000 0.427 51 H N -2.361 116.424 119.070 -0.475 0.000 2.980 51 H HA 0.455 5.011 4.556 0.000 0.000 0.367 51 H C -0.734 174.536 175.328 -0.096 0.000 1.206 51 H CA -1.069 54.713 56.048 -0.444 0.000 1.126 51 H CB 0.871 29.982 29.762 -1.084 0.000 1.838 51 H HN 0.435 nan 8.280 nan 0.000 0.552 52 S N 0.644 116.460 115.700 0.194 0.000 2.596 52 S HA 0.108 4.578 4.470 0.000 0.000 0.260 52 S C -0.289 174.424 174.600 0.190 0.000 1.336 52 S CA -0.701 57.606 58.200 0.178 0.000 0.993 52 S CB 0.369 63.689 63.200 0.200 0.000 0.923 52 S HN 0.680 nan 8.310 nan 0.000 0.567 53 D N 1.022 121.487 120.400 0.109 0.000 2.351 53 D HA 0.182 4.822 4.640 0.000 0.000 0.251 53 D C 0.104 176.430 176.300 0.044 0.000 1.137 53 D CA -0.324 53.726 54.000 0.083 0.000 0.879 53 D CB 0.674 41.497 40.800 0.039 0.000 1.181 53 D HN 0.507 nan 8.370 nan 0.000 0.448 54 L N 2.438 123.681 121.223 0.034 0.000 2.667 54 L HA -0.036 4.304 4.340 0.000 0.000 0.278 54 L C 0.250 177.087 176.870 -0.056 0.000 1.217 54 L CA 1.128 55.957 54.840 -0.018 0.000 0.935 54 L CB 0.087 42.123 42.059 -0.037 0.000 1.193 54 L HN 0.283 nan 8.230 nan 0.000 0.493 55 S N 3.775 119.334 115.700 -0.235 0.000 2.720 55 S HA 0.898 5.368 4.470 0.000 0.000 0.287 55 S C -1.110 173.228 174.600 -0.437 0.000 1.168 55 S CA -0.432 57.528 58.200 -0.401 0.000 0.832 55 S CB 0.975 63.850 63.200 -0.542 0.000 1.166 55 S HN 0.556 nan 8.310 nan 0.000 0.493 56 F N -0.701 119.066 119.950 -0.305 0.000 2.662 56 F HA 0.822 5.349 4.527 0.000 0.000 0.312 56 F C -0.264 175.587 175.800 0.084 0.000 1.113 56 F CA -0.941 56.955 58.000 -0.173 0.000 0.951 56 F CB 0.776 39.600 39.000 -0.293 0.000 1.344 56 F HN 0.398 nan 8.300 nan 0.000 0.462 57 S N 0.492 116.415 115.700 0.371 0.000 0.000 57 S HA 0.249 4.719 4.470 0.000 0.000 0.000 57 S C 1.113 175.736 174.600 0.039 0.000 0.000 57 S CA -0.491 57.824 58.200 0.192 0.000 0.000 57 S CB 1.230 64.503 63.200 0.122 0.000 0.000 57 S HN 0.854 nan 8.310 nan 0.000 0.000 58 K N 1.102 121.446 120.400 -0.092 0.000 2.103 58 K HA -0.189 4.131 4.320 0.000 0.000 0.207 58 K C 0.998 177.320 176.600 -0.464 0.000 1.048 58 K CA 1.917 58.043 56.287 -0.267 0.000 0.930 58 K CB -0.299 32.093 32.500 -0.179 0.000 0.716 58 K HN 0.686 nan 8.250 nan 0.000 0.444 59 D N -1.568 118.680 120.400 -0.254 0.000 2.336 59 D HA -0.145 4.495 4.640 0.000 0.000 0.229 59 D C -0.149 176.106 176.300 -0.076 0.000 1.061 59 D CA 0.297 54.188 54.000 -0.181 0.000 0.875 59 D CB -0.537 40.243 40.800 -0.033 0.000 0.904 59 D HN 0.560 nan 8.370 nan 0.000 0.525 60 W N 0.064 121.308 121.300 -0.094 0.000 1.628 60 W HA -0.290 4.370 4.660 0.000 0.000 0.245 60 W C 0.462 176.713 176.519 -0.447 0.000 0.995 60 W CA 0.486 57.623 57.345 -0.347 0.000 0.424 60 W CB -2.423 26.810 29.460 -0.379 0.000 2.004 60 W HN 0.190 nan 8.180 nan 0.000 1.271 61 S N 1.031 116.698 115.700 -0.056 0.000 2.564 61 S HA 0.517 4.987 4.470 0.000 0.000 0.278 61 S C -0.138 174.281 174.600 -0.303 0.000 1.333 61 S CA -0.526 57.588 58.200 -0.144 0.000 1.048 61 S CB 0.677 63.880 63.200 0.006 0.000 0.900 61 S HN 0.072 nan 8.310 nan 0.000 0.505 62 F N 1.645 121.402 119.950 -0.323 0.000 2.380 62 F HA 0.548 5.075 4.527 0.000 0.000 0.325 62 F C 0.313 175.782 175.800 -0.551 0.000 1.136 62 F CA -0.679 56.991 58.000 -0.550 0.000 1.171 62 F CB 0.615 39.025 39.000 -0.984 0.000 1.230 62 F HN 0.757 nan 8.300 nan 0.000 0.554 63 Y N -0.595 119.677 120.300 -0.046 0.000 2.534 63 Y HA 0.837 5.387 4.550 0.000 0.000 0.345 63 Y C -1.994 174.060 175.900 0.257 0.000 1.031 63 Y CA -1.703 56.445 58.100 0.081 0.000 1.022 63 Y CB 1.267 39.779 38.460 0.086 0.000 1.292 63 Y HN 0.473 nan 8.280 nan 0.000 0.459 64 L N 3.803 125.339 121.223 0.522 0.000 2.472 64 L HA 0.501 4.841 4.340 0.000 0.000 0.260 64 L C -1.719 175.501 176.870 0.583 0.000 0.963 64 L CA -1.006 54.123 54.840 0.483 0.000 0.829 64 L CB 2.623 44.951 42.059 0.448 0.000 1.348 64 L HN 0.755 nan 8.230 nan 0.000 0.408 65 L N 2.430 123.959 121.223 0.510 0.000 2.305 65 L HA 0.555 4.895 4.340 0.000 0.000 0.284 65 L C -1.446 175.660 176.870 0.393 0.000 1.013 65 L CA 0.051 55.201 54.840 0.516 0.000 0.819 65 L CB 0.844 43.131 42.059 0.380 0.000 1.227 65 L HN 0.274 nan 8.230 nan 0.000 0.417 66 Y N 5.567 126.048 120.300 0.302 0.000 2.360 66 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 66 Y C -0.586 175.429 175.900 0.191 0.000 1.039 66 Y CA -0.241 57.973 58.100 0.190 0.000 1.109 66 Y CB 1.369 39.874 38.460 0.076 0.000 1.201 66 Y HN 0.594 nan 8.280 nan 0.000 0.458 67 Y N -0.796 119.561 120.300 0.096 0.000 2.597 67 Y HA 0.800 5.350 4.550 0.000 0.000 0.340 67 Y C -0.881 175.048 175.900 0.048 0.000 1.097 67 Y CA -1.438 56.680 58.100 0.030 0.000 1.037 67 Y CB 1.752 40.226 38.460 0.023 0.000 1.305 67 Y HN 0.499 nan 8.280 nan 0.000 0.463 68 T N 0.659 115.285 114.554 0.120 0.000 2.894 68 T HA 0.309 4.659 4.350 0.000 0.000 0.309 68 T C -1.783 172.967 174.700 0.083 0.000 1.208 68 T CA -0.650 61.479 62.100 0.049 0.000 1.016 68 T CB 1.680 70.513 68.868 -0.058 0.000 1.192 68 T HN 0.868 nan 8.240 nan 0.000 0.491 69 E N 2.738 122.941 120.200 0.006 0.000 2.223 69 E HA 0.542 4.892 4.350 0.000 0.000 0.282 69 E C -0.863 175.709 176.600 -0.047 0.000 1.046 69 E CA -0.524 55.729 56.400 -0.245 0.000 0.857 69 E CB 0.326 29.846 29.700 -0.300 0.000 1.055 69 E HN 0.431 nan 8.360 nan 0.000 0.409 70 F N 0.765 120.492 119.950 -0.373 0.000 2.685 70 F HA 0.587 5.114 4.527 0.000 0.000 0.315 70 F C -1.282 174.368 175.800 -0.250 0.000 1.126 70 F CA -1.317 56.510 58.000 -0.289 0.000 0.950 70 F CB 1.412 40.157 39.000 -0.424 0.000 1.360 70 F HN 0.072 nan 8.300 nan 0.000 0.469 71 T N 3.934 118.219 114.554 -0.448 0.000 2.912 71 T HA 0.417 4.767 4.350 0.000 0.000 0.326 71 T C -2.799 171.689 174.700 -0.352 0.000 1.080 71 T CA -1.067 60.747 62.100 -0.477 0.000 1.000 71 T CB 1.044 69.796 68.868 -0.192 0.000 1.008 71 T HN 0.479 nan 8.240 nan 0.000 0.473 72 P HA 0.225 nan 4.420 nan 0.000 0.269 72 P C -0.124 177.247 177.300 0.119 0.000 1.209 72 P CA -0.087 63.013 63.100 -0.001 0.000 0.776 72 P CB 0.787 32.549 31.700 0.104 0.000 0.876 73 T N -2.495 112.206 114.554 0.245 0.000 2.831 73 T HA 0.249 4.599 4.350 0.000 0.000 0.287 73 T C 0.932 175.736 174.700 0.172 0.000 1.070 73 T CA -0.606 61.590 62.100 0.160 0.000 1.010 73 T CB 1.665 70.612 68.868 0.132 0.000 1.264 73 T HN 0.442 nan 8.240 nan 0.000 0.532 74 E N -0.121 120.145 120.200 0.110 0.000 2.216 74 E HA 0.009 4.359 4.350 0.000 0.000 0.192 74 E C 1.587 178.238 176.600 0.086 0.000 0.988 74 E CA 0.638 57.091 56.400 0.089 0.000 0.834 74 E CB 0.071 29.804 29.700 0.055 0.000 0.772 74 E HN 0.607 nan 8.360 nan 0.000 0.479 75 K N 0.235 120.684 120.400 0.082 0.000 2.214 75 K HA 0.056 4.376 4.320 0.000 0.000 0.201 75 K C 0.110 176.746 176.600 0.060 0.000 1.049 75 K CA 0.023 56.346 56.287 0.059 0.000 0.978 75 K CB 0.270 32.792 32.500 0.038 0.000 0.842 75 K HN 0.035 nan 8.250 nan 0.000 0.474 76 D N 2.783 123.228 120.400 0.074 0.000 2.525 76 D HA -0.023 4.617 4.640 0.000 0.000 0.235 76 D C -0.027 176.273 176.300 -0.001 0.000 1.137 76 D CA 0.925 54.923 54.000 -0.004 0.000 0.868 76 D CB 0.686 41.497 40.800 0.017 0.000 1.180 76 D HN 0.034 nan 8.370 nan 0.000 0.465 77 E N 1.439 121.547 120.200 -0.152 0.000 2.195 77 E HA 0.347 4.697 4.350 0.000 0.000 0.271 77 E C -0.727 175.711 176.600 -0.271 0.000 0.923 77 E CA -0.637 55.734 56.400 -0.048 0.000 0.790 77 E CB 1.395 31.093 29.700 -0.003 0.000 1.155 77 E HN 0.320 nan 8.360 nan 0.000 0.402 78 Y N -0.141 120.298 120.300 0.232 0.000 2.524 78 Y HA 0.685 5.235 4.550 0.000 0.000 0.344 78 Y C 0.177 176.159 175.900 0.136 0.000 1.012 78 Y CA -0.679 57.496 58.100 0.124 0.000 1.068 78 Y CB 2.292 40.753 38.460 0.001 0.000 1.249 78 Y HN 0.596 nan 8.280 nan 0.000 0.468 79 A N 0.461 123.397 122.820 0.194 0.000 2.599 79 A HA 0.685 5.005 4.320 0.000 0.000 0.290 79 A C -1.923 175.698 177.584 0.060 0.000 1.101 79 A CA -0.746 51.370 52.037 0.132 0.000 0.674 79 A CB 1.105 20.156 19.000 0.085 0.000 1.277 79 A HN 0.828 nan 8.150 nan 0.000 0.419 80 c N 0.479 119.103 118.600 0.040 0.000 2.408 80 c HA 0.852 5.422 4.570 0.000 0.000 0.321 80 c C -0.065 174.006 174.090 -0.032 0.000 1.245 80 c CA -0.459 55.863 56.329 -0.013 0.000 1.523 80 c CB 0.640 43.144 42.510 -0.009 0.000 2.178 80 c HN 0.923 nan 8.230 nan 0.000 0.488 81 R N 4.466 124.924 120.500 -0.069 0.000 2.343 81 R HA 0.781 5.121 4.340 0.000 0.000 0.320 81 R C -1.718 174.507 176.300 -0.125 0.000 0.956 81 R CA -0.308 55.748 56.100 -0.075 0.000 0.836 81 R CB 1.292 31.556 30.300 -0.061 0.000 1.151 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 4.331 124.176 119.914 -0.116 0.000 2.588 82 V HA 0.392 4.512 4.120 0.000 0.000 0.304 82 V C -0.822 175.207 176.094 -0.108 0.000 1.042 82 V CA -0.948 61.258 62.300 -0.157 0.000 0.877 82 V CB 1.856 33.569 31.823 -0.183 0.000 0.996 82 V HN 0.763 nan 8.190 nan 0.000 0.425 83 N N 2.559 121.197 118.700 -0.103 0.000 2.284 83 N HA 0.562 5.303 4.740 0.000 0.000 0.300 83 N C -1.232 174.282 175.510 0.007 0.000 1.047 83 N CA -0.427 52.596 53.050 -0.045 0.000 0.821 83 N CB 1.587 40.046 38.487 -0.047 0.000 1.337 83 N HN 0.901 nan 8.380 nan 0.000 0.482 84 H N 1.427 120.442 119.070 -0.092 0.000 3.042 84 H HA 0.170 4.726 4.556 0.000 0.000 0.346 84 H C 0.695 176.006 175.328 -0.027 0.000 1.294 84 H CA -0.423 55.580 56.048 -0.074 0.000 1.141 84 H CB 1.394 31.097 29.762 -0.099 0.000 1.872 84 H HN 0.268 nan 8.280 nan 0.000 0.541 85 V N 0.724 120.378 119.914 -0.435 0.000 2.380 85 V HA -0.210 3.910 4.120 0.000 0.000 0.251 85 V C 1.975 178.046 176.094 -0.040 0.000 1.063 85 V CA 2.456 64.624 62.300 -0.220 0.000 1.055 85 V CB -1.691 29.980 31.823 -0.254 0.000 0.657 85 V HN 0.817 nan 8.190 nan 0.000 0.455 86 T N -1.621 113.002 114.554 0.114 0.000 3.163 86 T HA 0.228 4.578 4.350 0.000 0.000 0.260 86 T C 0.487 175.255 174.700 0.114 0.000 1.156 86 T CA 0.371 62.572 62.100 0.169 0.000 1.072 86 T CB -0.772 68.264 68.868 0.280 0.000 0.937 86 T HN 0.482 nan 8.240 nan 0.000 0.528 87 L N 1.184 122.463 121.223 0.092 0.000 2.322 87 L HA 0.417 4.757 4.340 0.000 0.000 0.281 87 L C 1.124 178.008 176.870 0.024 0.000 1.014 87 L CA -0.805 54.066 54.840 0.052 0.000 0.815 87 L CB 1.919 44.006 42.059 0.046 0.000 1.247 87 L HN 0.015 nan 8.230 nan 0.000 0.421 88 S N 1.387 117.098 115.700 0.018 0.000 2.383 88 S HA -0.094 4.376 4.470 0.000 0.000 0.227 88 S C 0.370 174.971 174.600 0.002 0.000 1.026 88 S CA 0.886 59.091 58.200 0.008 0.000 0.981 88 S CB -0.114 63.090 63.200 0.008 0.000 0.818 88 S HN 0.758 nan 8.310 nan 0.000 0.472 89 Q N -0.079 119.722 119.800 0.002 0.000 2.456 89 Q HA 0.541 4.881 4.340 0.000 0.000 0.284 89 Q C -3.488 172.508 176.000 -0.007 0.000 1.061 89 Q CA -2.614 53.187 55.803 -0.004 0.000 0.799 89 Q CB 0.803 29.539 28.738 -0.003 0.000 1.445 89 Q HN -0.135 nan 8.270 nan 0.000 0.411 90 P HA 0.007 nan 4.420 nan 0.000 0.264 90 P C -1.046 176.242 177.300 -0.020 0.000 1.183 90 P CA 0.001 63.087 63.100 -0.023 0.000 0.763 90 P CB 0.424 32.106 31.700 -0.029 0.000 0.807 91 K N 3.539 123.923 120.400 -0.026 0.000 2.130 91 K HA 0.527 4.847 4.320 0.000 0.000 0.268 91 K C -0.968 175.619 176.600 -0.021 0.000 0.983 91 K CA -0.315 55.960 56.287 -0.019 0.000 0.893 91 K CB 0.358 32.845 32.500 -0.020 0.000 1.066 91 K HN 0.331 nan 8.250 nan 0.000 0.450 92 I N 4.226 124.792 120.570 -0.006 0.000 2.478 92 I HA 0.280 4.450 4.170 0.000 0.000 0.287 92 I C -1.117 175.013 176.117 0.022 0.000 1.042 92 I CA -1.206 60.095 61.300 0.002 0.000 1.067 92 I CB 2.105 40.106 38.000 0.003 0.000 1.233 92 I HN 0.222 nan 8.210 nan 0.000 0.431 93 V N 6.536 126.471 119.914 0.036 0.000 2.384 93 V HA 0.351 4.471 4.120 0.000 0.000 0.287 93 V C 0.124 176.278 176.094 0.100 0.000 1.020 93 V CA -0.901 61.438 62.300 0.065 0.000 0.850 93 V CB 1.491 33.359 31.823 0.076 0.000 0.987 93 V HN 0.620 nan 8.190 nan 0.000 0.436 94 K N 3.136 123.601 120.400 0.108 0.000 2.185 94 K HA 0.233 4.553 4.320 0.000 0.000 0.271 94 K C -0.569 176.169 176.600 0.231 0.000 1.013 94 K CA -0.488 55.890 56.287 0.152 0.000 0.943 94 K CB 1.275 33.838 32.500 0.106 0.000 0.998 94 K HN 0.685 nan 8.250 nan 0.000 0.468 95 W N 3.876 125.231 121.300 0.092 0.000 2.266 95 W HA 0.057 4.717 4.660 0.000 0.000 0.317 95 W C -0.499 176.090 176.519 0.117 0.000 1.310 95 W CA -0.055 57.356 57.345 0.110 0.000 1.207 95 W CB 0.488 30.021 29.460 0.122 0.000 1.199 95 W HN 0.438 nan 8.180 nan 0.000 0.544 96 D N 5.320 125.504 120.400 -0.361 0.000 2.492 96 D HA 0.225 4.865 4.640 0.000 0.000 0.248 96 D C 0.949 176.812 176.300 -0.728 0.000 1.101 96 D CA -0.437 53.282 54.000 -0.469 0.000 0.840 96 D CB 1.353 42.055 40.800 -0.164 0.000 1.209 96 D HN 0.593 nan 8.370 nan 0.000 0.524 97 R N 1.774 121.753 120.500 -0.869 0.000 2.159 97 R HA -0.092 4.248 4.340 0.000 0.000 0.237 97 R C 0.423 176.621 176.300 -0.170 0.000 1.131 97 R CA 1.139 56.898 56.100 -0.567 0.000 0.982 97 R CB 0.192 30.252 30.300 -0.401 0.000 0.868 97 R HN 0.444 nan 8.270 nan 0.000 0.453 98 D N -0.377 119.936 120.400 -0.145 0.000 2.336 98 D HA 0.118 4.758 4.640 0.000 0.000 0.228 98 D C 0.526 176.816 176.300 -0.016 0.000 1.120 98 D CA 0.613 54.582 54.000 -0.051 0.000 0.839 98 D CB 0.380 41.150 40.800 -0.051 0.000 0.932 98 D HN 0.214 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.325 55.300 0.042 0.000 0.988 99 M CB 0.000 32.617 32.600 0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411