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 1x7q_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 0.000 176.132 176.117 0.025 0.000 1.063 1 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 1 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 2 Q N 4.436 124.287 119.800 0.086 0.000 2.377 2 Q HA 0.800 5.140 4.340 -0.000 0.000 0.271 2 Q C -1.225 174.886 176.000 0.185 0.000 1.077 2 Q CA -1.025 54.889 55.803 0.185 0.000 0.820 2 Q CB 2.814 31.655 28.738 0.173 0.000 1.347 2 Q HN 0.438 nan 8.270 nan 0.000 0.444 3 R N 0.401 121.063 120.500 0.270 0.000 2.621 3 R HA 0.416 4.755 4.340 -0.000 0.000 0.284 3 R C -1.099 175.320 176.300 0.198 0.000 0.998 3 R CA -0.495 55.727 56.100 0.203 0.000 0.895 3 R CB 2.138 32.545 30.300 0.179 0.000 1.195 3 R HN 0.516 nan 8.270 nan 0.000 0.450 4 T N 3.611 118.241 114.554 0.127 0.000 2.897 4 T HA 0.268 4.618 4.350 -0.000 0.000 0.294 4 T C -2.179 172.530 174.700 0.016 0.000 1.004 4 T CA -1.449 60.686 62.100 0.059 0.000 1.106 4 T CB 0.795 69.704 68.868 0.069 0.000 0.949 4 T HN 0.305 nan 8.240 nan 0.000 0.520 5 P HA 0.201 nan 4.420 nan 0.000 0.271 5 P C -0.518 176.783 177.300 0.002 0.000 1.216 5 P CA -0.412 62.669 63.100 -0.032 0.000 0.776 5 P CB 0.639 32.182 31.700 -0.261 0.000 0.881 6 K N 2.667 123.093 120.400 0.044 0.000 2.144 6 K HA 0.566 4.886 4.320 -0.000 0.000 0.270 6 K C 0.013 176.624 176.600 0.019 0.000 1.005 6 K CA -0.497 55.810 56.287 0.034 0.000 0.932 6 K CB 0.705 33.232 32.500 0.044 0.000 1.021 6 K HN 0.426 nan 8.250 nan 0.000 0.462 7 I N 2.080 122.675 120.570 0.042 0.000 2.534 7 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 7 I C -0.736 175.464 176.117 0.139 0.000 1.077 7 I CA -0.708 60.633 61.300 0.068 0.000 1.051 7 I CB 2.034 40.056 38.000 0.037 0.000 1.234 7 I HN 0.417 nan 8.210 nan 0.000 0.425 8 Q N 5.024 124.969 119.800 0.241 0.000 2.356 8 Q HA 0.691 5.030 4.340 -0.000 0.000 0.270 8 Q C -1.400 174.866 176.000 0.443 0.000 1.058 8 Q CA -0.916 55.085 55.803 0.329 0.000 0.802 8 Q CB 3.665 32.606 28.738 0.338 0.000 1.303 8 Q HN 0.395 nan 8.270 nan 0.000 0.444 9 V N 3.508 123.675 119.914 0.421 0.000 2.444 9 V HA 0.617 4.737 4.120 -0.000 0.000 0.294 9 V C -1.123 175.287 176.094 0.527 0.000 1.022 9 V CA -0.704 61.798 62.300 0.336 0.000 0.850 9 V CB 0.520 32.491 31.823 0.246 0.000 0.992 9 V HN 0.777 nan 8.190 nan 0.000 0.426 10 Y N 1.753 122.152 120.300 0.165 0.000 2.741 10 Y HA 0.763 5.313 4.550 -0.001 0.000 0.339 10 Y C -0.394 175.528 175.900 0.036 0.000 1.226 10 Y CA -1.192 57.060 58.100 0.253 0.000 1.072 10 Y CB 0.938 39.522 38.460 0.206 0.000 1.331 10 Y HN 0.545 nan 8.280 nan 0.000 0.453 11 S N 0.880 116.743 115.700 0.271 0.000 2.608 11 S HA 0.456 4.926 4.470 -0.000 0.000 0.291 11 S C 0.723 175.408 174.600 0.141 0.000 1.146 11 S CA -0.548 57.714 58.200 0.103 0.000 1.043 11 S CB 2.203 65.582 63.200 0.299 0.000 1.037 11 S HN 1.019 nan 8.310 nan 0.000 0.520 12 R N 0.522 121.033 120.500 0.019 0.000 2.081 12 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 12 R C 0.097 176.213 176.300 -0.306 0.000 1.131 12 R CA 1.217 57.214 56.100 -0.171 0.000 0.960 12 R CB -0.115 30.003 30.300 -0.303 0.000 0.856 12 R HN 0.772 nan 8.270 nan 0.000 0.436 13 H N -0.812 118.354 119.070 0.160 0.000 2.771 13 H HA 0.346 4.902 4.556 0.000 0.000 0.367 13 H C -2.376 173.044 175.328 0.153 0.000 1.172 13 H CA -2.801 53.325 56.048 0.129 0.000 1.186 13 H CB 1.235 31.059 29.762 0.102 0.000 1.790 13 H HN -0.022 nan 8.280 nan 0.000 0.556 14 P HA 0.013 nan 4.420 nan 0.000 0.262 14 P C -0.671 176.751 177.300 0.204 0.000 1.182 14 P CA 0.170 63.390 63.100 0.199 0.000 0.761 14 P CB 0.272 32.055 31.700 0.138 0.000 0.795 15 A N 3.957 126.922 122.820 0.243 0.000 2.362 15 A HA 0.327 4.647 4.320 -0.000 0.000 0.276 15 A C 0.011 177.684 177.584 0.148 0.000 1.153 15 A CA -0.091 52.102 52.037 0.259 0.000 0.813 15 A CB 0.048 19.353 19.000 0.508 0.000 1.081 15 A HN 0.549 nan 8.150 nan 0.000 0.507 16 E N 2.387 122.639 120.200 0.086 0.000 2.263 16 E HA 0.185 4.535 4.350 -0.000 0.000 0.268 16 E C -1.148 175.461 176.600 0.015 0.000 0.884 16 E CA -1.111 55.316 56.400 0.046 0.000 0.766 16 E CB 1.365 31.082 29.700 0.029 0.000 1.196 16 E HN 0.687 nan 8.360 nan 0.000 0.416 17 N N 1.169 119.885 118.700 0.026 0.000 2.357 17 N HA 0.039 4.779 4.740 -0.000 0.000 0.257 17 N C 1.085 176.587 175.510 -0.013 0.000 1.250 17 N CA 1.550 54.607 53.050 0.013 0.000 0.862 17 N CB 0.821 39.325 38.487 0.029 0.000 1.066 17 N HN 0.937 nan 8.380 nan 0.000 0.468 18 G N 1.155 109.934 108.800 -0.034 0.000 2.179 18 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 18 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 18 G C -0.159 174.705 174.900 -0.060 0.000 0.977 18 G CA 0.196 45.272 45.100 -0.041 0.000 0.641 18 G HN 0.564 nan 8.290 nan 0.000 0.533 19 K N 0.970 121.322 120.400 -0.080 0.000 2.307 19 K HA 0.541 4.861 4.320 -0.000 0.000 0.263 19 K C 0.326 176.845 176.600 -0.135 0.000 0.973 19 K CA -0.238 56.000 56.287 -0.082 0.000 0.846 19 K CB 1.867 34.335 32.500 -0.053 0.000 1.100 19 K HN 0.153 nan 8.250 nan 0.000 0.438 20 S N 2.683 118.311 115.700 -0.119 0.000 2.563 20 S HA 0.045 4.515 4.470 -0.000 0.000 0.284 20 S C -0.054 174.484 174.600 -0.102 0.000 1.331 20 S CA 0.150 58.263 58.200 -0.146 0.000 1.047 20 S CB 0.199 63.341 63.200 -0.096 0.000 0.859 20 S HN 0.727 nan 8.310 nan 0.000 0.514 21 N N 1.078 119.705 118.700 -0.122 0.000 3.378 21 N HA 0.439 5.179 4.740 -0.000 0.000 0.294 21 N C -2.155 173.434 175.510 0.132 0.000 1.544 21 N CA -0.525 52.583 53.050 0.096 0.000 0.872 21 N CB 0.601 39.083 38.487 -0.008 0.000 1.670 21 N HN 0.543 nan 8.380 nan 0.000 0.551 22 F N 0.817 120.921 119.950 0.256 0.000 2.540 22 F HA 0.512 5.038 4.527 -0.001 0.000 0.317 22 F C -0.152 175.600 175.800 -0.080 0.000 1.104 22 F CA -0.814 57.270 58.000 0.141 0.000 0.913 22 F CB 1.740 40.751 39.000 0.018 0.000 1.170 22 F HN 0.238 nan 8.300 nan 0.000 0.450 23 L N 4.895 125.881 121.223 -0.394 0.000 2.275 23 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 23 L C -0.931 175.687 176.870 -0.420 0.000 1.046 23 L CA -0.171 54.136 54.840 -0.888 0.000 0.805 23 L CB 0.325 41.395 42.059 -1.648 0.000 1.193 23 L HN 0.448 nan 8.230 nan 0.000 0.426 24 N N 3.706 122.106 118.700 -0.500 0.000 2.362 24 N HA 0.409 5.149 4.740 -0.000 0.000 0.298 24 N C -1.440 173.864 175.510 -0.345 0.000 1.048 24 N CA -0.327 52.464 53.050 -0.433 0.000 0.858 24 N CB 1.873 39.828 38.487 -0.887 0.000 1.218 24 N HN 0.627 nan 8.380 nan 0.000 0.488 25 c N 3.690 122.262 118.600 -0.047 0.000 2.344 25 c HA 0.427 4.996 4.570 -0.000 0.000 0.326 25 c C -1.046 173.216 174.090 0.287 0.000 1.201 25 c CA -0.755 55.628 56.329 0.090 0.000 1.410 25 c CB -1.263 41.273 42.510 0.044 0.000 2.070 25 c HN 0.668 nan 8.230 nan 0.000 0.445 26 Y N 6.066 126.510 120.300 0.239 0.000 2.353 26 Y HA 0.655 5.204 4.550 -0.000 0.000 0.340 26 Y C -0.572 175.487 175.900 0.264 0.000 0.972 26 Y CA -0.533 57.752 58.100 0.308 0.000 1.157 26 Y CB 1.076 39.774 38.460 0.397 0.000 1.157 26 Y HN 0.523 nan 8.280 nan 0.000 0.495 27 V N 6.374 126.257 119.914 -0.053 0.000 2.417 27 V HA 0.698 4.818 4.120 -0.000 0.000 0.291 27 V C -0.484 175.610 176.094 -0.001 0.000 1.024 27 V CA -0.374 61.894 62.300 -0.053 0.000 0.861 27 V CB 1.166 32.960 31.823 -0.049 0.000 0.985 27 V HN 0.852 nan 8.190 nan 0.000 0.436 28 S N 2.021 117.742 115.700 0.035 0.000 2.638 28 S HA 0.811 5.281 4.470 -0.000 0.000 0.274 28 S C 0.510 175.232 174.600 0.202 0.000 1.157 28 S CA 0.003 58.248 58.200 0.075 0.000 0.826 28 S CB 1.745 64.799 63.200 -0.243 0.000 1.139 28 S HN 2.254 nan 8.310 nan 0.000 0.474 29 G N 0.267 109.132 108.800 0.108 0.000 2.153 29 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 29 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 29 G C -0.227 174.754 174.900 0.135 0.000 0.994 29 G CA 0.621 45.776 45.100 0.092 0.000 0.698 29 G HN 1.658 nan 8.290 nan 0.000 0.521 30 F N -0.764 119.233 119.950 0.079 0.000 2.483 30 F HA 0.913 5.440 4.527 -0.001 0.000 0.329 30 F C 0.034 175.994 175.800 0.266 0.000 1.064 30 F CA -1.981 56.036 58.000 0.030 0.000 0.986 30 F CB 1.463 40.309 39.000 -0.257 0.000 1.218 30 F HN 0.164 nan 8.300 nan 0.000 0.484 31 H N 1.493 120.795 119.070 0.386 0.000 3.087 31 H HA 0.332 4.888 4.556 -0.000 0.000 0.348 31 H C -3.031 172.590 175.328 0.488 0.000 1.092 31 H CA -1.527 54.780 56.048 0.432 0.000 1.285 31 H CB 3.106 32.990 29.762 0.203 0.000 1.875 31 H HN 0.487 nan 8.280 nan 0.000 0.512 32 P HA 0.045 nan 4.420 nan 0.000 0.286 32 P C 0.676 178.114 177.300 0.230 0.000 1.293 32 P CA -0.128 63.081 63.100 0.181 0.000 0.770 32 P CB 0.923 32.697 31.700 0.123 0.000 1.206 33 S N -2.511 113.058 115.700 -0.220 0.000 2.461 33 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 33 S C 0.720 175.311 174.600 -0.015 0.000 1.005 33 S CA 0.337 58.278 58.200 -0.431 0.000 0.942 33 S CB -0.989 61.471 63.200 -1.235 0.000 0.776 33 S HN 0.421 nan 8.310 nan 0.000 0.514 34 D N 1.292 121.677 120.400 -0.025 0.000 2.487 34 D HA 0.400 5.039 4.640 -0.000 0.000 0.243 34 D C -0.590 175.732 176.300 0.037 0.000 1.154 34 D CA 0.436 54.424 54.000 -0.021 0.000 0.876 34 D CB 0.140 40.904 40.800 -0.061 0.000 1.161 34 D HN 0.459 nan 8.370 nan 0.000 0.478 35 I N 1.954 122.513 120.570 -0.018 0.000 2.842 35 I HA 0.238 4.408 4.170 -0.000 0.000 0.297 35 I C -1.511 174.532 176.117 -0.123 0.000 1.380 35 I CA -0.688 60.563 61.300 -0.081 0.000 1.018 35 I CB 1.924 39.746 38.000 -0.295 0.000 1.311 35 I HN 0.269 nan 8.210 nan 0.000 0.439 36 E N 5.575 125.682 120.200 -0.155 0.000 2.165 36 E HA 0.647 4.997 4.350 -0.000 0.000 0.266 36 E C -1.899 174.533 176.600 -0.281 0.000 0.889 36 E CA -0.620 55.678 56.400 -0.171 0.000 0.756 36 E CB 1.913 31.547 29.700 -0.111 0.000 1.131 36 E HN 0.392 nan 8.360 nan 0.000 0.411 37 V N 4.772 124.428 119.914 -0.430 0.000 2.525 37 V HA 0.365 4.485 4.120 -0.000 0.000 0.299 37 V C -0.740 175.092 176.094 -0.437 0.000 1.034 37 V CA -0.922 61.018 62.300 -0.601 0.000 0.863 37 V CB 1.930 32.985 31.823 -1.279 0.000 0.999 37 V HN 0.698 nan 8.190 nan 0.000 0.423 38 D N 3.969 124.217 120.400 -0.255 0.000 2.481 38 D HA 0.587 5.227 4.640 -0.000 0.000 0.244 38 D C -0.702 175.539 176.300 -0.098 0.000 1.057 38 D CA -0.345 53.575 54.000 -0.134 0.000 0.848 38 D CB 2.988 43.739 40.800 -0.082 0.000 1.388 38 D HN 0.307 nan 8.370 nan 0.000 0.475 39 L N 1.787 122.979 121.223 -0.052 0.000 2.307 39 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 39 L C -0.223 176.649 176.870 0.003 0.000 1.051 39 L CA -0.659 54.164 54.840 -0.029 0.000 0.804 39 L CB 0.964 42.996 42.059 -0.044 0.000 1.197 39 L HN 0.120 nan 8.230 nan 0.000 0.431 40 L N 3.716 124.956 121.223 0.028 0.000 2.346 40 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 40 L C -0.290 176.598 176.870 0.030 0.000 1.006 40 L CA -0.636 54.217 54.840 0.022 0.000 0.817 40 L CB 2.001 44.062 42.059 0.004 0.000 1.272 40 L HN 0.523 nan 8.230 nan 0.000 0.421 41 K N 3.561 123.939 120.400 -0.036 0.000 2.339 41 K HA 0.257 4.577 4.320 -0.000 0.000 0.264 41 K C -0.283 176.203 176.600 -0.189 0.000 0.986 41 K CA -0.472 55.678 56.287 -0.227 0.000 0.866 41 K CB 0.591 33.020 32.500 -0.119 0.000 1.103 41 K HN 0.630 nan 8.250 nan 0.000 0.441 42 N N 3.361 121.923 118.700 -0.230 0.000 2.716 42 N HA -0.229 4.510 4.740 -0.000 0.000 0.250 42 N C 0.540 176.010 175.510 -0.067 0.000 1.033 42 N CA 1.488 54.464 53.050 -0.123 0.000 0.727 42 N CB -1.232 37.191 38.487 -0.108 0.000 0.950 42 N HN 1.107 nan 8.380 nan 0.000 0.541 43 G N -1.430 107.337 108.800 -0.054 0.000 2.179 43 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.260 43 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.260 43 G C -0.279 174.606 174.900 -0.024 0.000 0.977 43 G CA 0.609 45.692 45.100 -0.029 0.000 0.641 43 G HN 0.478 nan 8.290 nan 0.000 0.533 44 E N 0.259 120.441 120.200 -0.029 0.000 2.179 44 E HA 0.417 4.767 4.350 -0.000 0.000 0.275 44 E C 0.353 176.946 176.600 -0.012 0.000 0.945 44 E CA -0.973 55.415 56.400 -0.019 0.000 0.792 44 E CB 1.633 31.322 29.700 -0.019 0.000 1.125 44 E HN 0.408 nan 8.360 nan 0.000 0.397 45 R N 2.647 123.141 120.500 -0.009 0.000 2.522 45 R HA 0.115 4.455 4.340 -0.000 0.000 0.284 45 R C -0.017 176.286 176.300 0.004 0.000 1.032 45 R CA -0.050 56.047 56.100 -0.006 0.000 1.049 45 R CB 0.193 30.487 30.300 -0.010 0.000 0.956 45 R HN 0.469 nan 8.270 nan 0.000 0.422 46 I N 4.593 125.169 120.570 0.011 0.000 2.441 46 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 46 I C 1.337 177.461 176.117 0.010 0.000 1.049 46 I CA -0.149 61.163 61.300 0.019 0.000 1.381 46 I CB 1.491 39.510 38.000 0.031 0.000 1.409 46 I HN 0.694 nan 8.210 nan 0.000 0.523 47 E N 3.751 123.957 120.200 0.010 0.000 2.076 47 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 47 E C 0.245 176.846 176.600 0.002 0.000 0.979 47 E CA 1.062 57.466 56.400 0.006 0.000 0.807 47 E CB 0.154 29.857 29.700 0.005 0.000 0.761 47 E HN 0.298 nan 8.360 nan 0.000 0.454 48 K N 1.361 121.761 120.400 -0.001 0.000 2.206 48 K HA 0.301 4.620 4.320 -0.000 0.000 0.268 48 K C -0.811 175.773 176.600 -0.028 0.000 1.111 48 K CA -0.462 55.818 56.287 -0.012 0.000 0.955 48 K CB 0.811 33.307 32.500 -0.007 0.000 1.406 48 K HN -0.182 nan 8.250 nan 0.000 0.427 49 V N 2.482 122.374 119.914 -0.036 0.000 2.638 49 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 49 V C -0.026 175.982 176.094 -0.143 0.000 1.052 49 V CA -0.938 61.324 62.300 -0.064 0.000 0.885 49 V CB 2.198 34.036 31.823 0.025 0.000 0.999 49 V HN 0.569 nan 8.190 nan 0.000 0.424 50 E N 2.347 122.304 120.200 -0.405 0.000 2.264 50 E HA 0.757 5.107 4.350 -0.000 0.000 0.260 50 E C -1.341 174.828 176.600 -0.718 0.000 0.961 50 E CA -0.819 55.222 56.400 -0.598 0.000 0.834 50 E CB 2.291 31.543 29.700 -0.747 0.000 1.230 50 E HN 0.974 nan 8.360 nan 0.000 0.412 51 H N -2.430 116.315 119.070 -0.542 0.000 2.980 51 H HA 0.440 4.996 4.556 -0.000 0.000 0.367 51 H C -0.772 174.482 175.328 -0.124 0.000 1.206 51 H CA -1.107 54.640 56.048 -0.502 0.000 1.126 51 H CB 0.777 29.844 29.762 -1.159 0.000 1.838 51 H HN 0.422 nan 8.280 nan 0.000 0.552 52 S N 0.588 116.396 115.700 0.179 0.000 2.589 52 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 52 S C -0.300 174.405 174.600 0.176 0.000 1.342 52 S CA -0.614 57.687 58.200 0.168 0.000 1.005 52 S CB 0.282 63.599 63.200 0.196 0.000 0.909 52 S HN 0.661 nan 8.310 nan 0.000 0.555 53 D N 1.080 121.536 120.400 0.094 0.000 2.390 53 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 53 D C 0.168 176.497 176.300 0.048 0.000 1.144 53 D CA -0.322 53.724 54.000 0.075 0.000 0.880 53 D CB 0.415 41.234 40.800 0.032 0.000 1.182 53 D HN 0.502 nan 8.370 nan 0.000 0.451 54 L N 2.210 123.461 121.223 0.047 0.000 2.601 54 L HA 0.015 4.355 4.340 -0.000 0.000 0.277 54 L C 0.276 177.131 176.870 -0.024 0.000 1.219 54 L CA 1.110 55.954 54.840 0.008 0.000 0.915 54 L CB 0.122 42.181 42.059 0.001 0.000 1.160 54 L HN 0.292 nan 8.230 nan 0.000 0.494 55 S N 3.518 119.110 115.700 -0.180 0.000 2.720 55 S HA 0.894 5.363 4.470 -0.000 0.000 0.287 55 S C -1.185 173.233 174.600 -0.303 0.000 1.168 55 S CA -0.413 57.588 58.200 -0.331 0.000 0.832 55 S CB 0.948 63.831 63.200 -0.528 0.000 1.166 55 S HN 0.533 nan 8.310 nan 0.000 0.493 56 F N -0.808 119.005 119.950 -0.228 0.000 2.686 56 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 56 F C -0.314 175.545 175.800 0.099 0.000 1.128 56 F CA -0.932 56.999 58.000 -0.114 0.000 0.946 56 F CB 0.823 39.660 39.000 -0.273 0.000 1.336 56 F HN 0.376 nan 8.300 nan 0.000 0.457 57 S N 1.005 116.902 115.700 0.329 0.000 2.707 57 S HA 0.227 4.696 4.470 -0.000 0.000 0.276 57 S C 1.138 175.748 174.600 0.017 0.000 1.179 57 S CA -0.550 57.746 58.200 0.160 0.000 0.992 57 S CB 1.201 64.469 63.200 0.113 0.000 1.030 57 S HN 0.820 nan 8.310 nan 0.000 0.554 58 K N 1.748 122.081 120.400 -0.112 0.000 2.113 58 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 58 K C 0.640 176.943 176.600 -0.495 0.000 1.047 58 K CA 2.261 58.380 56.287 -0.280 0.000 0.928 58 K CB -0.993 31.396 32.500 -0.185 0.000 0.716 58 K HN 0.716 nan 8.250 nan 0.000 0.446 59 D N -1.386 118.833 120.400 -0.301 0.000 2.328 59 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 59 D C 0.022 176.231 176.300 -0.153 0.000 1.066 59 D CA -0.054 53.790 54.000 -0.261 0.000 0.861 59 D CB -0.547 40.203 40.800 -0.082 0.000 0.912 59 D HN 0.560 nan 8.370 nan 0.000 0.521 60 W N -0.087 121.172 121.300 -0.070 0.000 1.619 60 W HA -0.280 4.380 4.660 -0.000 0.000 0.250 60 W C 0.361 176.660 176.519 -0.366 0.000 1.014 60 W CA 0.373 57.556 57.345 -0.271 0.000 0.427 60 W CB -2.487 26.764 29.460 -0.348 0.000 2.027 60 W HN 0.195 nan 8.180 nan 0.000 1.216 61 S N 0.781 116.464 115.700 -0.027 0.000 2.580 61 S HA 0.597 5.067 4.470 -0.000 0.000 0.274 61 S C -0.185 174.272 174.600 -0.238 0.000 1.329 61 S CA -0.555 57.580 58.200 -0.108 0.000 1.036 61 S CB 0.848 64.050 63.200 0.003 0.000 0.919 61 S HN 0.068 nan 8.310 nan 0.000 0.515 62 F N 1.703 121.461 119.950 -0.320 0.000 2.370 62 F HA 0.569 5.096 4.527 -0.001 0.000 0.324 62 F C 0.208 175.700 175.800 -0.513 0.000 1.116 62 F CA -0.670 57.016 58.000 -0.524 0.000 1.123 62 F CB 0.831 39.258 39.000 -0.955 0.000 1.238 62 F HN 0.754 nan 8.300 nan 0.000 0.536 63 Y N -0.349 119.944 120.300 -0.012 0.000 2.534 63 Y HA 0.835 5.385 4.550 -0.001 0.000 0.345 63 Y C -2.023 174.031 175.900 0.257 0.000 1.031 63 Y CA -1.771 56.389 58.100 0.100 0.000 1.022 63 Y CB 1.130 39.644 38.460 0.090 0.000 1.292 63 Y HN 0.460 nan 8.280 nan 0.000 0.459 64 L N 3.693 125.205 121.223 0.481 0.000 2.434 64 L HA 0.557 4.897 4.340 -0.000 0.000 0.260 64 L C -1.647 175.538 176.870 0.526 0.000 0.983 64 L CA -1.114 53.980 54.840 0.423 0.000 0.820 64 L CB 2.601 44.878 42.059 0.363 0.000 1.361 64 L HN 0.732 nan 8.230 nan 0.000 0.410 65 L N 1.935 123.438 121.223 0.465 0.000 2.305 65 L HA 0.542 4.882 4.340 -0.000 0.000 0.284 65 L C -1.367 175.717 176.870 0.357 0.000 1.013 65 L CA 0.034 55.166 54.840 0.486 0.000 0.819 65 L CB 0.926 43.217 42.059 0.387 0.000 1.227 65 L HN 0.262 nan 8.230 nan 0.000 0.417 66 Y N 5.403 125.870 120.300 0.278 0.000 2.342 66 Y HA 0.622 5.171 4.550 -0.000 0.000 0.334 66 Y C -0.610 175.391 175.900 0.170 0.000 1.067 66 Y CA -0.131 58.068 58.100 0.164 0.000 1.128 66 Y CB 1.429 39.923 38.460 0.057 0.000 1.200 66 Y HN 0.589 nan 8.280 nan 0.000 0.464 67 Y N -0.876 119.501 120.300 0.128 0.000 2.581 67 Y HA 0.751 5.301 4.550 -0.000 0.000 0.337 67 Y C -1.014 174.953 175.900 0.113 0.000 1.108 67 Y CA -1.229 56.914 58.100 0.071 0.000 1.033 67 Y CB 1.772 40.263 38.460 0.051 0.000 1.318 67 Y HN 0.521 nan 8.280 nan 0.000 0.459 68 T N 0.969 115.642 114.554 0.199 0.000 2.923 68 T HA 0.293 4.643 4.350 -0.000 0.000 0.311 68 T C -1.609 173.028 174.700 -0.104 0.000 1.183 68 T CA -0.630 61.511 62.100 0.067 0.000 1.020 68 T CB 1.735 70.569 68.868 -0.056 0.000 1.165 68 T HN 0.874 nan 8.240 nan 0.000 0.482 69 E N 2.127 122.096 120.200 -0.384 0.000 2.360 69 E HA 0.521 4.870 4.350 -0.000 0.000 0.269 69 E C -0.809 175.672 176.600 -0.197 0.000 1.022 69 E CA -0.276 55.672 56.400 -0.754 0.000 0.887 69 E CB 0.359 29.639 29.700 -0.702 0.000 0.990 69 E HN 0.422 nan 8.360 nan 0.000 0.426 70 F N 0.063 119.750 119.950 -0.438 0.000 2.713 70 F HA 0.483 5.010 4.527 -0.000 0.000 0.311 70 F C -1.423 174.237 175.800 -0.233 0.000 1.141 70 F CA -1.336 56.481 58.000 -0.306 0.000 0.939 70 F CB 1.150 39.883 39.000 -0.445 0.000 1.325 70 F HN 0.110 nan 8.300 nan 0.000 0.453 71 T N 3.752 118.088 114.554 -0.363 0.000 2.842 71 T HA 0.498 4.847 4.350 -0.000 0.000 0.308 71 T C -2.819 171.632 174.700 -0.416 0.000 1.041 71 T CA -1.145 60.700 62.100 -0.425 0.000 0.964 71 T CB 1.089 69.852 68.868 -0.174 0.000 0.972 71 T HN 0.373 nan 8.240 nan 0.000 0.460 72 P HA 0.244 nan 4.420 nan 0.000 0.267 72 P C 0.002 177.317 177.300 0.025 0.000 1.200 72 P CA -0.127 62.860 63.100 -0.189 0.000 0.772 72 P CB 0.468 32.115 31.700 -0.088 0.000 0.855 73 T N -2.271 112.386 114.554 0.171 0.000 2.864 73 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 73 T C 0.852 175.635 174.700 0.140 0.000 1.082 73 T CA -0.509 61.665 62.100 0.123 0.000 1.009 73 T CB 1.645 70.576 68.868 0.104 0.000 1.234 73 T HN 0.130 nan 8.240 nan 0.000 0.526 74 E N 0.432 120.684 120.200 0.086 0.000 2.150 74 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 74 E C 2.006 178.651 176.600 0.075 0.000 0.985 74 E CA 1.219 57.662 56.400 0.072 0.000 0.814 74 E CB -0.026 29.699 29.700 0.043 0.000 0.752 74 E HN 0.629 nan 8.360 nan 0.000 0.466 75 K N 0.199 120.641 120.400 0.071 0.000 2.211 75 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 75 K C -0.300 176.332 176.600 0.053 0.000 1.052 75 K CA 0.517 56.834 56.287 0.050 0.000 0.973 75 K CB -0.139 32.381 32.500 0.034 0.000 0.766 75 K HN -0.052 nan 8.250 nan 0.000 0.466 76 D N 2.714 123.167 120.400 0.087 0.000 2.351 76 D HA 0.138 4.777 4.640 -0.000 0.000 0.251 76 D C -0.325 175.992 176.300 0.029 0.000 1.137 76 D CA 0.207 54.217 54.000 0.015 0.000 0.879 76 D CB 1.155 41.991 40.800 0.060 0.000 1.181 76 D HN 0.103 nan 8.370 nan 0.000 0.448 77 E N 1.734 121.860 120.200 -0.122 0.000 2.179 77 E HA 0.368 4.718 4.350 -0.000 0.000 0.275 77 E C -0.669 175.810 176.600 -0.202 0.000 0.945 77 E CA -0.626 55.767 56.400 -0.011 0.000 0.792 77 E CB 1.240 30.951 29.700 0.018 0.000 1.125 77 E HN 0.334 nan 8.360 nan 0.000 0.397 78 Y N -0.044 120.420 120.300 0.274 0.000 2.562 78 Y HA 0.733 5.282 4.550 -0.000 0.000 0.343 78 Y C 0.168 176.171 175.900 0.171 0.000 1.025 78 Y CA -0.844 57.363 58.100 0.178 0.000 1.082 78 Y CB 2.274 40.794 38.460 0.100 0.000 1.264 78 Y HN 0.613 nan 8.280 nan 0.000 0.478 79 A N 0.226 123.181 122.820 0.226 0.000 2.599 79 A HA 0.654 4.974 4.320 -0.000 0.000 0.290 79 A C -1.957 175.669 177.584 0.071 0.000 1.101 79 A CA -0.743 51.383 52.037 0.148 0.000 0.674 79 A CB 1.050 20.110 19.000 0.100 0.000 1.277 79 A HN 0.834 nan 8.150 nan 0.000 0.419 80 c N 0.604 119.232 118.600 0.048 0.000 2.379 80 c HA 0.851 5.421 4.570 -0.000 0.000 0.323 80 c C -0.041 174.033 174.090 -0.026 0.000 1.262 80 c CA -0.460 55.865 56.329 -0.007 0.000 1.581 80 c CB 0.594 43.100 42.510 -0.007 0.000 2.221 80 c HN 0.888 nan 8.230 nan 0.000 0.497 81 R N 4.751 125.213 120.500 -0.063 0.000 2.360 81 R HA 0.735 5.074 4.340 -0.000 0.000 0.318 81 R C -1.693 174.537 176.300 -0.116 0.000 0.950 81 R CA -0.307 55.752 56.100 -0.068 0.000 0.837 81 R CB 1.256 31.524 30.300 -0.054 0.000 1.165 81 R HN 0.664 nan 8.270 nan 0.000 0.458 82 V N 4.379 124.228 119.914 -0.109 0.000 2.495 82 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 82 V C -0.471 175.563 176.094 -0.101 0.000 1.031 82 V CA -0.947 61.265 62.300 -0.148 0.000 0.871 82 V CB 1.739 33.462 31.823 -0.166 0.000 0.988 82 V HN 0.721 nan 8.190 nan 0.000 0.432 83 N N 2.180 120.818 118.700 -0.103 0.000 2.272 83 N HA 0.557 5.297 4.740 -0.000 0.000 0.305 83 N C -1.291 174.214 175.510 -0.009 0.000 1.103 83 N CA -0.440 52.580 53.050 -0.051 0.000 0.791 83 N CB 1.769 40.225 38.487 -0.052 0.000 1.356 83 N HN 0.908 nan 8.380 nan 0.000 0.486 84 H N 1.250 120.259 119.070 -0.101 0.000 3.068 84 H HA 0.147 4.703 4.556 -0.000 0.000 0.342 84 H C -0.050 175.257 175.328 -0.035 0.000 1.284 84 H CA -0.462 55.535 56.048 -0.086 0.000 1.181 84 H CB 1.650 31.346 29.762 -0.110 0.000 1.898 84 H HN 0.280 nan 8.280 nan 0.000 0.540 85 V N 3.219 122.815 119.914 -0.529 0.000 2.568 85 V HA -0.205 3.914 4.120 -0.000 0.000 0.253 85 V C 2.079 178.125 176.094 -0.080 0.000 1.072 85 V CA 2.993 65.137 62.300 -0.259 0.000 1.084 85 V CB -0.606 31.050 31.823 -0.279 0.000 0.676 85 V HN 0.895 nan 8.190 nan 0.000 0.469 86 T N -2.034 112.556 114.554 0.060 0.000 3.085 86 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 86 T C 0.595 175.362 174.700 0.111 0.000 1.127 86 T CA 0.298 62.495 62.100 0.161 0.000 1.103 86 T CB -0.393 68.654 68.868 0.297 0.000 0.921 86 T HN 0.383 nan 8.240 nan 0.000 0.510 87 L N 2.138 123.415 121.223 0.090 0.000 2.309 87 L HA 0.431 4.771 4.340 -0.000 0.000 0.282 87 L C 1.522 178.405 176.870 0.023 0.000 1.036 87 L CA -0.683 54.187 54.840 0.050 0.000 0.806 87 L CB 1.756 43.841 42.059 0.042 0.000 1.220 87 L HN 0.155 nan 8.230 nan 0.000 0.429 88 S N 0.890 116.600 115.700 0.016 0.000 2.496 88 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 88 S C 0.346 174.946 174.600 0.001 0.000 0.996 88 S CA -0.140 58.064 58.200 0.007 0.000 0.927 88 S CB -0.057 63.148 63.200 0.008 0.000 0.774 88 S HN 0.734 nan 8.310 nan 0.000 0.524 89 Q N -0.292 119.508 119.800 0.001 0.000 2.462 89 Q HA 0.629 4.969 4.340 -0.000 0.000 0.285 89 Q C -3.483 172.513 176.000 -0.007 0.000 1.035 89 Q CA -2.636 53.165 55.803 -0.004 0.000 0.799 89 Q CB 0.596 29.332 28.738 -0.003 0.000 1.452 89 Q HN -0.049 nan 8.270 nan 0.000 0.404 90 P HA 0.048 nan 4.420 nan 0.000 0.268 90 P C -1.236 176.054 177.300 -0.017 0.000 1.205 90 P CA -0.107 62.980 63.100 -0.022 0.000 0.771 90 P CB 0.501 32.184 31.700 -0.029 0.000 0.858 91 K N 3.400 123.786 120.400 -0.022 0.000 2.240 91 K HA 0.430 4.749 4.320 -0.000 0.000 0.271 91 K C -0.783 175.807 176.600 -0.016 0.000 1.018 91 K CA -0.447 55.832 56.287 -0.014 0.000 0.874 91 K CB 0.278 32.769 32.500 -0.014 0.000 1.098 91 K HN 0.409 nan 8.250 nan 0.000 0.458 92 I N 4.884 125.452 120.570 -0.002 0.000 2.362 92 I HA 0.239 4.408 4.170 -0.000 0.000 0.289 92 I C -0.757 175.376 176.117 0.027 0.000 0.994 92 I CA -1.184 60.121 61.300 0.007 0.000 1.158 92 I CB 1.880 39.886 38.000 0.009 0.000 1.315 92 I HN 0.264 nan 8.210 nan 0.000 0.451 93 V N 6.848 126.786 119.914 0.041 0.000 2.378 93 V HA 0.289 4.409 4.120 -0.000 0.000 0.288 93 V C 0.163 176.320 176.094 0.106 0.000 1.016 93 V CA -0.934 61.407 62.300 0.070 0.000 0.840 93 V CB 1.498 33.369 31.823 0.079 0.000 0.994 93 V HN 0.649 nan 8.190 nan 0.000 0.431 94 K N 3.182 123.650 120.400 0.112 0.000 2.295 94 K HA 0.157 4.476 4.320 -0.000 0.000 0.270 94 K C -0.488 176.255 176.600 0.239 0.000 1.011 94 K CA -0.415 55.965 56.287 0.155 0.000 0.953 94 K CB 1.048 33.612 32.500 0.107 0.000 0.956 94 K HN 0.670 nan 8.250 nan 0.000 0.477 95 W N 4.060 125.420 121.300 0.101 0.000 2.356 95 W HA 0.043 4.703 4.660 -0.001 0.000 0.311 95 W C -0.533 176.060 176.519 0.123 0.000 1.328 95 W CA -0.181 57.235 57.345 0.118 0.000 1.251 95 W CB 0.347 29.890 29.460 0.139 0.000 1.280 95 W HN 0.419 nan 8.180 nan 0.000 0.524 96 D N 5.893 126.140 120.400 -0.256 0.000 2.440 96 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 96 D C 1.150 177.104 176.300 -0.576 0.000 1.084 96 D CA -0.554 53.210 54.000 -0.393 0.000 0.843 96 D CB 1.114 41.838 40.800 -0.128 0.000 1.097 96 D HN 0.661 nan 8.370 nan 0.000 0.531 97 R N 2.011 122.025 120.500 -0.811 0.000 2.339 97 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 97 R C -0.183 176.036 176.300 -0.133 0.000 1.018 97 R CA 0.355 56.143 56.100 -0.519 0.000 1.036 97 R CB 0.194 30.195 30.300 -0.497 0.000 0.899 97 R HN 0.104 nan 8.270 nan 0.000 0.473 98 D N 0.206 120.529 120.400 -0.129 0.000 2.340 98 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 98 D C 0.329 176.628 176.300 -0.002 0.000 1.039 98 D CA 0.692 54.666 54.000 -0.044 0.000 0.866 98 D CB 0.325 41.095 40.800 -0.051 0.000 0.913 98 D HN 0.193 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.630 32.600 0.050 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411