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 1w72_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.605 32.600 0.009 0.000 1.302 1 I N 4.856 125.417 120.570 -0.015 0.000 2.352 1 I HA 0.288 4.458 4.170 0.000 0.000 0.290 1 I C 0.027 176.165 176.117 0.035 0.000 1.036 1 I CA 0.331 61.631 61.300 0.000 0.000 1.336 1 I CB 1.402 39.388 38.000 -0.024 0.000 1.407 1 I HN 0.549 nan 8.210 nan 0.000 0.497 2 Q N 6.113 125.969 119.800 0.094 0.000 2.274 2 Q HA 0.713 5.053 4.340 0.000 0.000 0.260 2 Q C -0.688 175.422 176.000 0.183 0.000 0.974 2 Q CA -1.079 54.838 55.803 0.190 0.000 0.876 2 Q CB 2.174 31.034 28.738 0.203 0.000 1.297 2 Q HN 0.379 nan 8.270 nan 0.000 0.446 3 R N 0.552 121.198 120.500 0.244 0.000 2.494 3 R HA 0.377 4.717 4.340 0.000 0.000 0.305 3 R C -0.546 175.830 176.300 0.127 0.000 0.959 3 R CA -0.414 55.788 56.100 0.170 0.000 0.864 3 R CB 1.952 32.346 30.300 0.156 0.000 1.159 3 R HN 0.432 nan 8.270 nan 0.000 0.446 4 T N 4.159 118.753 114.554 0.068 0.000 2.910 4 T HA 0.345 4.695 4.350 0.000 0.000 0.293 4 T C -2.129 172.553 174.700 -0.030 0.000 1.015 4 T CA -1.734 60.354 62.100 -0.020 0.000 1.094 4 T CB 0.577 69.463 68.868 0.029 0.000 0.968 4 T HN 0.333 nan 8.240 nan 0.000 0.521 5 P HA 0.233 nan 4.420 nan 0.000 0.275 5 P C -0.852 176.447 177.300 -0.002 0.000 1.228 5 P CA -0.432 62.644 63.100 -0.040 0.000 0.786 5 P CB 0.651 32.192 31.700 -0.265 0.000 0.927 6 K N 2.736 123.162 120.400 0.044 0.000 2.143 6 K HA 0.488 4.808 4.320 0.000 0.000 0.272 6 K C -0.651 175.967 176.600 0.031 0.000 1.001 6 K CA -0.658 55.654 56.287 0.041 0.000 0.915 6 K CB 0.391 32.925 32.500 0.058 0.000 1.047 6 K HN 0.422 nan 8.250 nan 0.000 0.458 7 I N 3.323 123.925 120.570 0.054 0.000 2.498 7 I HA 0.231 4.401 4.170 0.000 0.000 0.290 7 I C -0.778 175.431 176.117 0.153 0.000 1.032 7 I CA -0.711 60.637 61.300 0.079 0.000 1.073 7 I CB 2.138 40.164 38.000 0.043 0.000 1.251 7 I HN 0.535 nan 8.210 nan 0.000 0.426 8 Q N 5.282 125.237 119.800 0.257 0.000 2.304 8 Q HA 0.579 4.919 4.340 0.000 0.000 0.270 8 Q C -1.432 174.848 176.000 0.467 0.000 1.035 8 Q CA -0.786 55.224 55.803 0.344 0.000 0.781 8 Q CB 3.489 32.442 28.738 0.358 0.000 1.261 8 Q HN 0.398 nan 8.270 nan 0.000 0.444 9 V N 3.754 123.917 119.914 0.415 0.000 2.417 9 V HA 0.640 4.760 4.120 0.000 0.000 0.291 9 V C -0.840 175.590 176.094 0.560 0.000 1.024 9 V CA -0.627 61.883 62.300 0.350 0.000 0.861 9 V CB 0.210 32.195 31.823 0.270 0.000 0.985 9 V HN 0.759 nan 8.190 nan 0.000 0.436 10 Y N 1.509 121.925 120.300 0.194 0.000 2.713 10 Y HA 0.761 5.311 4.550 -0.000 0.000 0.335 10 Y C -0.249 175.672 175.900 0.035 0.000 1.222 10 Y CA -1.182 57.077 58.100 0.265 0.000 1.061 10 Y CB 1.110 39.691 38.460 0.201 0.000 1.314 10 Y HN 0.532 nan 8.280 nan 0.000 0.453 11 S N 0.636 116.490 115.700 0.257 0.000 2.617 11 S HA 0.421 4.891 4.470 0.000 0.000 0.283 11 S C 0.709 175.417 174.600 0.180 0.000 1.189 11 S CA -0.632 57.630 58.200 0.103 0.000 1.036 11 S CB 2.168 65.546 63.200 0.297 0.000 1.014 11 S HN 0.986 nan 8.310 nan 0.000 0.522 12 R N 0.611 121.171 120.500 0.100 0.000 2.081 12 R HA -0.048 4.292 4.340 0.000 0.000 0.235 12 R C 0.117 176.278 176.300 -0.231 0.000 1.131 12 R CA 1.218 57.281 56.100 -0.061 0.000 0.960 12 R CB -0.111 30.132 30.300 -0.096 0.000 0.856 12 R HN 0.778 nan 8.270 nan 0.000 0.436 13 H N -0.702 118.475 119.070 0.178 0.000 2.731 13 H HA 0.342 4.898 4.556 0.000 0.000 0.368 13 H C -2.379 173.050 175.328 0.168 0.000 1.168 13 H CA -2.623 53.511 56.048 0.142 0.000 1.181 13 H CB 1.506 31.334 29.762 0.110 0.000 1.743 13 H HN 0.019 nan 8.280 nan 0.000 0.547 14 P HA 0.031 nan 4.420 nan 0.000 0.264 14 P C -0.610 176.821 177.300 0.217 0.000 1.193 14 P CA -0.032 63.198 63.100 0.217 0.000 0.763 14 P CB 0.294 32.085 31.700 0.152 0.000 0.810 15 A N 3.120 126.100 122.820 0.266 0.000 2.454 15 A HA 0.206 4.526 4.320 0.000 0.000 0.260 15 A C 0.271 177.941 177.584 0.142 0.000 1.106 15 A CA 0.126 52.319 52.037 0.259 0.000 0.780 15 A CB -0.325 18.968 19.000 0.488 0.000 1.044 15 A HN 0.592 nan 8.150 nan 0.000 0.498 16 E N 2.636 122.880 120.200 0.073 0.000 2.256 16 E HA 0.230 4.580 4.350 0.000 0.000 0.268 16 E C -0.994 175.608 176.600 0.004 0.000 0.877 16 E CA -0.891 55.531 56.400 0.036 0.000 0.757 16 E CB 0.819 30.529 29.700 0.016 0.000 1.183 16 E HN 0.715 nan 8.360 nan 0.000 0.418 17 N N 2.098 120.810 118.700 0.019 0.000 2.447 17 N HA 0.132 4.872 4.740 0.000 0.000 0.263 17 N C 0.759 176.258 175.510 -0.018 0.000 1.226 17 N CA 1.483 54.539 53.050 0.010 0.000 0.906 17 N CB 1.074 39.579 38.487 0.030 0.000 1.060 17 N HN 0.871 nan 8.380 nan 0.000 0.468 18 G N 0.753 109.528 108.800 -0.042 0.000 2.176 18 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 18 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 18 G C 0.247 175.101 174.900 -0.076 0.000 0.979 18 G CA 0.433 45.503 45.100 -0.050 0.000 0.641 18 G HN 0.589 nan 8.290 nan 0.000 0.530 19 K N 1.739 122.078 120.400 -0.101 0.000 2.235 19 K HA 0.624 4.944 4.320 0.000 0.000 0.266 19 K C 0.835 177.326 176.600 -0.181 0.000 0.980 19 K CA 0.142 56.363 56.287 -0.110 0.000 0.849 19 K CB 1.011 33.463 32.500 -0.080 0.000 1.098 19 K HN 0.429 nan 8.250 nan 0.000 0.445 20 S N 3.201 118.799 115.700 -0.170 0.000 2.568 20 S HA 0.294 4.764 4.470 0.000 0.000 0.282 20 S C 0.142 174.608 174.600 -0.223 0.000 1.338 20 S CA -0.461 57.601 58.200 -0.230 0.000 1.045 20 S CB 0.643 63.733 63.200 -0.183 0.000 0.873 20 S HN 0.738 nan 8.310 nan 0.000 0.516 21 N N -0.241 118.273 118.700 -0.309 0.000 3.378 21 N HA 0.518 5.258 4.740 0.000 0.000 0.294 21 N C -2.249 173.183 175.510 -0.130 0.000 1.544 21 N CA -0.878 52.106 53.050 -0.111 0.000 0.872 21 N CB 0.710 39.082 38.487 -0.192 0.000 1.670 21 N HN 0.598 nan 8.380 nan 0.000 0.551 22 F N 0.679 120.793 119.950 0.273 0.000 2.547 22 F HA 0.518 5.045 4.527 0.000 0.000 0.316 22 F C -0.307 175.475 175.800 -0.030 0.000 1.121 22 F CA -0.786 57.327 58.000 0.188 0.000 0.911 22 F CB 1.723 40.756 39.000 0.056 0.000 1.179 22 F HN 0.251 nan 8.300 nan 0.000 0.443 23 L N 4.909 125.940 121.223 -0.319 0.000 2.264 23 L HA 0.525 4.865 4.340 0.000 0.000 0.289 23 L C -0.913 175.700 176.870 -0.428 0.000 1.044 23 L CA -0.151 54.165 54.840 -0.872 0.000 0.807 23 L CB 0.205 41.323 42.059 -1.568 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.693 122.090 118.700 -0.505 0.000 2.361 24 N HA 0.444 5.184 4.740 0.000 0.000 0.302 24 N C -1.431 173.843 175.510 -0.393 0.000 1.074 24 N CA -0.331 52.437 53.050 -0.470 0.000 0.850 24 N CB 1.895 39.804 38.487 -0.963 0.000 1.228 24 N HN 0.606 nan 8.380 nan 0.000 0.491 25 c N 3.368 121.916 118.600 -0.087 0.000 2.383 25 c HA 0.439 5.009 4.570 0.000 0.000 0.330 25 c C -1.013 173.254 174.090 0.295 0.000 1.168 25 c CA -0.798 55.582 56.329 0.084 0.000 1.374 25 c CB -1.095 41.449 42.510 0.057 0.000 2.014 25 c HN 0.743 nan 8.230 nan 0.000 0.439 26 Y N 5.611 126.060 120.300 0.248 0.000 2.331 26 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 26 Y C -0.562 175.504 175.900 0.276 0.000 0.976 26 Y CA -0.473 57.818 58.100 0.320 0.000 1.137 26 Y CB 1.064 39.768 38.460 0.407 0.000 1.172 26 Y HN 0.502 nan 8.280 nan 0.000 0.478 27 V N 6.269 126.165 119.914 -0.030 0.000 2.459 27 V HA 0.613 4.733 4.120 0.000 0.000 0.295 27 V C -0.675 175.400 176.094 -0.031 0.000 1.029 27 V CA -0.331 61.937 62.300 -0.053 0.000 0.874 27 V CB 1.563 33.343 31.823 -0.072 0.000 0.985 27 V HN 0.861 nan 8.190 nan 0.000 0.438 28 S N 2.029 117.762 115.700 0.055 0.000 2.625 28 S HA 0.774 5.244 4.470 0.000 0.000 0.271 28 S C 0.440 175.177 174.600 0.227 0.000 1.161 28 S CA 0.038 58.288 58.200 0.084 0.000 0.820 28 S CB 1.692 64.747 63.200 -0.241 0.000 1.137 28 S HN 2.234 nan 8.310 nan 0.000 0.470 29 G N 0.310 109.188 108.800 0.129 0.000 2.155 29 G HA2 -0.191 3.769 3.960 0.000 0.000 0.257 29 G HA3 -0.191 3.769 3.960 0.000 0.000 0.257 29 G C -0.195 174.799 174.900 0.158 0.000 0.983 29 G CA 0.636 45.803 45.100 0.111 0.000 0.676 29 G HN 1.677 nan 8.290 nan 0.000 0.528 30 F N -1.036 118.968 119.950 0.090 0.000 2.497 30 F HA 0.914 5.441 4.527 -0.000 0.000 0.331 30 F C 0.078 176.065 175.800 0.312 0.000 1.060 30 F CA -1.659 56.369 58.000 0.045 0.000 0.989 30 F CB 1.522 40.393 39.000 -0.216 0.000 1.245 30 F HN 0.173 nan 8.300 nan 0.000 0.486 31 H N 1.281 120.594 119.070 0.404 0.000 3.129 31 H HA 0.309 4.865 4.556 0.000 0.000 0.342 31 H C -3.075 172.548 175.328 0.491 0.000 1.092 31 H CA -1.440 54.880 56.048 0.454 0.000 1.310 31 H CB 3.013 32.910 29.762 0.225 0.000 1.932 31 H HN 0.483 nan 8.280 nan 0.000 0.507 32 P HA 0.068 nan 4.420 nan 0.000 0.289 32 P C 0.686 178.106 177.300 0.200 0.000 1.299 32 P CA -0.176 63.020 63.100 0.161 0.000 0.766 32 P CB 0.888 32.639 31.700 0.086 0.000 1.226 33 S N -2.565 112.973 115.700 -0.271 0.000 2.461 33 S HA -0.062 4.408 4.470 0.000 0.000 0.228 33 S C 0.687 175.286 174.600 -0.002 0.000 1.005 33 S CA 0.381 58.318 58.200 -0.438 0.000 0.942 33 S CB -0.996 61.438 63.200 -1.276 0.000 0.776 33 S HN 0.421 nan 8.310 nan 0.000 0.514 34 D N 1.177 121.549 120.400 -0.046 0.000 2.450 34 D HA 0.443 5.083 4.640 0.000 0.000 0.247 34 D C -0.617 175.671 176.300 -0.020 0.000 1.162 34 D CA 0.332 54.299 54.000 -0.055 0.000 0.879 34 D CB 0.211 40.953 40.800 -0.096 0.000 1.163 34 D HN 0.433 nan 8.370 nan 0.000 0.472 35 I N 2.075 122.622 120.570 -0.040 0.000 2.842 35 I HA 0.225 4.395 4.170 0.000 0.000 0.297 35 I C -1.520 174.517 176.117 -0.132 0.000 1.380 35 I CA -0.720 60.526 61.300 -0.088 0.000 1.018 35 I CB 1.914 39.759 38.000 -0.258 0.000 1.311 35 I HN 0.300 nan 8.210 nan 0.000 0.439 36 E N 5.867 125.969 120.200 -0.164 0.000 2.158 36 E HA 0.655 5.005 4.350 0.000 0.000 0.271 36 E C -1.917 174.503 176.600 -0.301 0.000 0.911 36 E CA -0.612 55.675 56.400 -0.188 0.000 0.767 36 E CB 1.907 31.530 29.700 -0.127 0.000 1.120 36 E HN 0.383 nan 8.360 nan 0.000 0.405 37 V N 4.853 124.483 119.914 -0.473 0.000 2.525 37 V HA 0.348 4.468 4.120 0.000 0.000 0.299 37 V C -0.857 174.940 176.094 -0.495 0.000 1.034 37 V CA -0.935 60.976 62.300 -0.649 0.000 0.863 37 V CB 1.880 32.907 31.823 -1.327 0.000 0.999 37 V HN 0.716 nan 8.190 nan 0.000 0.423 38 D N 4.274 124.506 120.400 -0.280 0.000 2.498 38 D HA 0.578 5.218 4.640 0.000 0.000 0.247 38 D C -0.648 175.587 176.300 -0.109 0.000 1.070 38 D CA -0.328 53.578 54.000 -0.157 0.000 0.842 38 D CB 3.008 43.748 40.800 -0.100 0.000 1.361 38 D HN 0.312 nan 8.370 nan 0.000 0.484 39 L N 1.950 123.134 121.223 -0.065 0.000 2.307 39 L HA 0.471 4.811 4.340 0.000 0.000 0.282 39 L C -0.180 176.692 176.870 0.003 0.000 1.051 39 L CA -0.632 54.187 54.840 -0.035 0.000 0.804 39 L CB 0.989 43.020 42.059 -0.048 0.000 1.197 39 L HN 0.131 nan 8.230 nan 0.000 0.431 40 L N 3.756 125.001 121.223 0.037 0.000 2.346 40 L HA 0.543 4.883 4.340 0.000 0.000 0.274 40 L C -0.345 176.559 176.870 0.057 0.000 1.007 40 L CA -0.675 54.186 54.840 0.035 0.000 0.818 40 L CB 2.138 44.205 42.059 0.013 0.000 1.284 40 L HN 0.526 nan 8.230 nan 0.000 0.424 41 K N 3.543 123.928 120.400 -0.026 0.000 2.483 41 K HA 0.267 4.587 4.320 0.000 0.000 0.256 41 K C -0.605 175.877 176.600 -0.197 0.000 0.961 41 K CA -0.479 55.665 56.287 -0.238 0.000 0.873 41 K CB 0.680 33.126 32.500 -0.090 0.000 1.107 41 K HN 0.658 nan 8.250 nan 0.000 0.432 42 N N 3.276 121.832 118.700 -0.241 0.000 2.714 42 N HA -0.204 4.536 4.740 0.000 0.000 0.253 42 N C 0.533 176.002 175.510 -0.069 0.000 1.024 42 N CA 1.421 54.394 53.050 -0.128 0.000 0.726 42 N CB -1.363 37.060 38.487 -0.107 0.000 0.908 42 N HN 1.115 nan 8.380 nan 0.000 0.542 43 G N -0.851 107.917 108.800 -0.052 0.000 2.196 43 G HA2 -0.365 3.595 3.960 0.000 0.000 0.268 43 G HA3 -0.365 3.595 3.960 0.000 0.000 0.268 43 G C -0.105 174.781 174.900 -0.023 0.000 0.975 43 G CA 0.960 46.044 45.100 -0.027 0.000 0.648 43 G HN 0.677 nan 8.290 nan 0.000 0.538 44 E N -0.128 120.055 120.200 -0.028 0.000 2.183 44 E HA 0.505 4.855 4.350 0.000 0.000 0.271 44 E C 0.563 177.156 176.600 -0.010 0.000 0.919 44 E CA -1.097 55.292 56.400 -0.018 0.000 0.781 44 E CB 0.798 30.487 29.700 -0.019 0.000 1.140 44 E HN 0.312 nan 8.360 nan 0.000 0.402 45 R N 4.272 124.767 120.500 -0.008 0.000 2.489 45 R HA 0.126 4.466 4.340 0.000 0.000 0.287 45 R C -0.373 175.930 176.300 0.005 0.000 1.053 45 R CA -0.026 56.071 56.100 -0.006 0.000 1.036 45 R CB 0.317 30.610 30.300 -0.012 0.000 0.966 45 R HN 0.490 nan 8.270 nan 0.000 0.432 46 I N 4.665 125.242 120.570 0.011 0.000 2.365 46 I HA 0.023 4.193 4.170 0.000 0.000 0.291 46 I C 1.229 177.353 176.117 0.012 0.000 1.004 46 I CA -0.450 60.862 61.300 0.021 0.000 1.311 46 I CB 1.702 39.721 38.000 0.032 0.000 1.401 46 I HN 0.708 nan 8.210 nan 0.000 0.491 47 E N 4.611 124.819 120.200 0.013 0.000 2.016 47 E HA -0.152 4.198 4.350 0.000 0.000 0.190 47 E C 1.423 178.028 176.600 0.008 0.000 0.985 47 E CA 0.992 57.398 56.400 0.010 0.000 0.802 47 E CB -0.103 29.602 29.700 0.009 0.000 0.762 47 E HN 0.461 nan 8.360 nan 0.000 0.448 48 K N 1.793 122.197 120.400 0.006 0.000 2.665 48 K HA 0.008 4.328 4.320 0.000 0.000 0.196 48 K C -0.259 176.326 176.600 -0.026 0.000 1.021 48 K CA -0.091 56.193 56.287 -0.004 0.000 1.066 48 K CB -0.063 32.439 32.500 0.004 0.000 0.849 48 K HN -0.137 nan 8.250 nan 0.000 0.500 49 V N 2.028 121.932 119.914 -0.017 0.000 2.521 49 V HA 0.028 4.148 4.120 0.000 0.000 0.286 49 V C 0.286 176.327 176.094 -0.088 0.000 1.034 49 V CA -0.099 62.176 62.300 -0.041 0.000 1.045 49 V CB 1.059 32.901 31.823 0.032 0.000 0.974 49 V HN 0.254 nan 8.190 nan 0.000 0.480 50 E N 4.056 124.048 120.200 -0.346 0.000 2.243 50 E HA 0.560 4.910 4.350 0.000 0.000 0.260 50 E C -0.565 175.642 176.600 -0.654 0.000 0.985 50 E CA -0.539 55.549 56.400 -0.521 0.000 0.858 50 E CB 1.270 30.562 29.700 -0.680 0.000 1.210 50 E HN 0.876 nan 8.360 nan 0.000 0.411 51 H N -1.098 117.661 119.070 -0.519 0.000 3.016 51 H HA 0.496 5.052 4.556 0.000 0.000 0.362 51 H C -0.671 174.605 175.328 -0.087 0.000 1.233 51 H CA -0.689 55.090 56.048 -0.448 0.000 1.124 51 H CB 0.545 29.584 29.762 -1.205 0.000 1.850 51 H HN 0.512 nan 8.280 nan 0.000 0.549 52 S N 0.987 116.776 115.700 0.149 0.000 2.606 52 S HA 0.034 4.504 4.470 0.000 0.000 0.257 52 S C -0.119 174.534 174.600 0.088 0.000 1.327 52 S CA -0.572 57.704 58.200 0.126 0.000 0.984 52 S CB 0.365 63.675 63.200 0.182 0.000 0.941 52 S HN 0.594 nan 8.310 nan 0.000 0.576 53 D N 0.943 121.376 120.400 0.055 0.000 2.351 53 D HA 0.218 4.858 4.640 0.000 0.000 0.251 53 D C 0.067 176.391 176.300 0.040 0.000 1.137 53 D CA -0.355 53.670 54.000 0.041 0.000 0.879 53 D CB 0.694 41.502 40.800 0.013 0.000 1.181 53 D HN 0.490 nan 8.370 nan 0.000 0.448 54 L N 2.268 123.521 121.223 0.049 0.000 2.601 54 L HA 0.063 4.403 4.340 0.000 0.000 0.277 54 L C 0.198 177.051 176.870 -0.029 0.000 1.219 54 L CA 1.040 55.891 54.840 0.018 0.000 0.915 54 L CB 0.206 42.276 42.059 0.018 0.000 1.160 54 L HN 0.285 nan 8.230 nan 0.000 0.494 55 S N 3.677 119.246 115.700 -0.219 0.000 2.794 55 S HA 0.895 5.365 4.470 0.000 0.000 0.299 55 S C -1.161 173.205 174.600 -0.390 0.000 1.179 55 S CA -0.332 57.651 58.200 -0.362 0.000 0.838 55 S CB 0.894 63.798 63.200 -0.493 0.000 1.206 55 S HN 0.600 nan 8.310 nan 0.000 0.523 56 F N -0.731 119.051 119.950 -0.279 0.000 2.686 56 F HA 0.830 5.357 4.527 0.000 0.000 0.311 56 F C -0.322 175.535 175.800 0.095 0.000 1.128 56 F CA -0.933 56.976 58.000 -0.152 0.000 0.946 56 F CB 0.815 39.625 39.000 -0.316 0.000 1.336 56 F HN 0.395 nan 8.300 nan 0.000 0.457 57 S N 0.284 116.184 115.700 0.333 0.000 2.713 57 S HA 0.337 4.807 4.470 0.000 0.000 0.277 57 S C 0.794 175.405 174.600 0.017 0.000 1.168 57 S CA -0.893 57.406 58.200 0.165 0.000 0.994 57 S CB 1.308 64.576 63.200 0.113 0.000 1.054 57 S HN 0.705 nan 8.310 nan 0.000 0.555 58 K N 1.002 121.336 120.400 -0.109 0.000 2.152 58 K HA -0.141 4.179 4.320 0.000 0.000 0.206 58 K C 0.907 177.240 176.600 -0.446 0.000 1.048 58 K CA 1.596 57.717 56.287 -0.277 0.000 0.933 58 K CB -0.258 32.134 32.500 -0.180 0.000 0.721 58 K HN 0.632 nan 8.250 nan 0.000 0.447 59 D N -1.337 118.909 120.400 -0.257 0.000 2.319 59 D HA -0.115 4.525 4.640 0.000 0.000 0.230 59 D C -0.314 175.924 176.300 -0.103 0.000 1.094 59 D CA -0.138 53.741 54.000 -0.201 0.000 0.856 59 D CB -0.522 40.248 40.800 -0.051 0.000 0.915 59 D HN 0.400 nan 8.370 nan 0.000 0.517 60 W N 0.090 121.355 121.300 -0.059 0.000 2.062 60 W HA -0.287 4.373 4.660 -0.000 0.000 0.257 60 W C 0.277 176.584 176.519 -0.353 0.000 1.024 60 W CA 0.425 57.618 57.345 -0.254 0.000 0.471 60 W CB -2.642 26.610 29.460 -0.346 0.000 2.039 60 W HN 0.207 nan 8.180 nan 0.000 1.321 61 S N 0.507 116.197 115.700 -0.017 0.000 2.565 61 S HA 0.607 5.077 4.470 0.000 0.000 0.276 61 S C -0.158 174.306 174.600 -0.226 0.000 1.326 61 S CA -0.700 57.445 58.200 -0.091 0.000 1.045 61 S CB 0.788 63.997 63.200 0.014 0.000 0.918 61 S HN 0.092 nan 8.310 nan 0.000 0.505 62 F N 1.979 121.743 119.950 -0.312 0.000 2.382 62 F HA 0.521 5.048 4.527 -0.000 0.000 0.331 62 F C 0.286 175.764 175.800 -0.537 0.000 1.121 62 F CA -0.532 57.148 58.000 -0.534 0.000 1.183 62 F CB 0.755 39.190 39.000 -0.942 0.000 1.207 62 F HN 0.764 nan 8.300 nan 0.000 0.555 63 Y N -0.231 120.069 120.300 0.001 0.000 2.562 63 Y HA 0.858 5.408 4.550 -0.000 0.000 0.345 63 Y C -1.930 174.138 175.900 0.281 0.000 1.045 63 Y CA -1.849 56.317 58.100 0.110 0.000 1.028 63 Y CB 1.293 39.814 38.460 0.103 0.000 1.297 63 Y HN 0.473 nan 8.280 nan 0.000 0.463 64 L N 3.283 124.814 121.223 0.512 0.000 2.505 64 L HA 0.453 4.793 4.340 0.000 0.000 0.259 64 L C -1.818 175.379 176.870 0.544 0.000 0.952 64 L CA -0.969 54.140 54.840 0.449 0.000 0.840 64 L CB 2.661 44.951 42.059 0.385 0.000 1.358 64 L HN 0.745 nan 8.230 nan 0.000 0.409 65 L N 2.396 123.905 121.223 0.477 0.000 2.305 65 L HA 0.531 4.871 4.340 0.000 0.000 0.284 65 L C -1.316 175.787 176.870 0.388 0.000 1.013 65 L CA 0.118 55.249 54.840 0.485 0.000 0.819 65 L CB 0.945 43.224 42.059 0.367 0.000 1.227 65 L HN 0.286 nan 8.230 nan 0.000 0.417 66 Y N 5.337 125.813 120.300 0.293 0.000 2.361 66 Y HA 0.628 5.178 4.550 -0.000 0.000 0.332 66 Y C -0.566 175.444 175.900 0.183 0.000 1.101 66 Y CA -0.182 58.028 58.100 0.183 0.000 1.137 66 Y CB 1.536 40.031 38.460 0.059 0.000 1.207 66 Y HN 0.627 nan 8.280 nan 0.000 0.463 67 Y N -1.104 119.279 120.300 0.138 0.000 2.677 67 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 67 Y C -1.168 174.781 175.900 0.081 0.000 1.196 67 Y CA -1.240 56.888 58.100 0.046 0.000 1.059 67 Y CB 1.782 40.252 38.460 0.017 0.000 1.315 67 Y HN 0.527 nan 8.280 nan 0.000 0.455 68 T N 1.085 115.778 114.554 0.233 0.000 3.047 68 T HA 0.198 4.548 4.350 0.000 0.000 0.340 68 T C -1.800 172.988 174.700 0.146 0.000 1.421 68 T CA -0.713 61.484 62.100 0.162 0.000 1.090 68 T CB 1.452 70.318 68.868 -0.003 0.000 1.292 68 T HN 0.995 nan 8.240 nan 0.000 0.480 69 E N 4.110 124.311 120.200 0.002 0.000 2.413 69 E HA 0.378 4.728 4.350 0.000 0.000 0.263 69 E C -0.950 175.599 176.600 -0.085 0.000 1.015 69 E CA -0.040 56.077 56.400 -0.472 0.000 0.916 69 E CB 0.257 29.607 29.700 -0.584 0.000 0.947 69 E HN 0.579 nan 8.360 nan 0.000 0.440 70 F N -0.111 119.600 119.950 -0.399 0.000 2.678 70 F HA 0.437 4.964 4.527 0.000 0.000 0.308 70 F C -1.242 174.413 175.800 -0.241 0.000 1.118 70 F CA -0.971 56.860 58.000 -0.281 0.000 0.959 70 F CB 1.580 40.358 39.000 -0.368 0.000 1.305 70 F HN 0.065 nan 8.300 nan 0.000 0.443 71 T N 4.142 118.457 114.554 -0.399 0.000 2.947 71 T HA 0.373 4.723 4.350 0.000 0.000 0.337 71 T C -2.615 171.853 174.700 -0.386 0.000 1.139 71 T CA -1.220 60.623 62.100 -0.430 0.000 0.992 71 T CB 0.779 69.533 68.868 -0.189 0.000 1.043 71 T HN 0.382 nan 8.240 nan 0.000 0.498 72 P HA 0.313 nan 4.420 nan 0.000 0.272 72 P C -0.139 177.182 177.300 0.034 0.000 1.223 72 P CA -0.228 62.769 63.100 -0.172 0.000 0.784 72 P CB 0.751 32.365 31.700 -0.143 0.000 0.923 73 T N -2.973 111.689 114.554 0.180 0.000 2.742 73 T HA 0.316 4.666 4.350 0.000 0.000 0.282 73 T C 1.017 175.811 174.700 0.157 0.000 1.025 73 T CA -0.656 61.522 62.100 0.130 0.000 1.020 73 T CB 1.309 70.244 68.868 0.112 0.000 1.317 73 T HN 0.485 nan 8.240 nan 0.000 0.538 74 E N 0.394 120.655 120.200 0.101 0.000 2.299 74 E HA -0.009 4.341 4.350 0.000 0.000 0.193 74 E C 1.334 177.981 176.600 0.079 0.000 0.998 74 E CA 0.140 56.590 56.400 0.083 0.000 0.851 74 E CB 0.001 29.731 29.700 0.050 0.000 0.795 74 E HN 0.603 nan 8.360 nan 0.000 0.492 75 K N 0.585 121.033 120.400 0.079 0.000 2.355 75 K HA 0.179 4.499 4.320 0.000 0.000 0.198 75 K C -0.397 176.233 176.600 0.050 0.000 1.039 75 K CA -0.118 56.201 56.287 0.054 0.000 1.075 75 K CB 0.395 32.916 32.500 0.035 0.000 0.870 75 K HN -0.079 nan 8.250 nan 0.000 0.540 76 D N 2.760 123.216 120.400 0.093 0.000 2.249 76 D HA 0.203 4.843 4.640 0.000 0.000 0.246 76 D C -0.376 175.935 176.300 0.018 0.000 1.114 76 D CA 0.026 54.037 54.000 0.018 0.000 0.854 76 D CB 1.407 42.249 40.800 0.069 0.000 1.132 76 D HN 0.009 nan 8.370 nan 0.000 0.461 77 E N 1.831 121.943 120.200 -0.147 0.000 2.204 77 E HA 0.371 4.721 4.350 0.000 0.000 0.276 77 E C -0.645 175.786 176.600 -0.282 0.000 0.974 77 E CA -0.554 55.819 56.400 -0.044 0.000 0.815 77 E CB 1.491 31.184 29.700 -0.012 0.000 1.119 77 E HN 0.361 nan 8.360 nan 0.000 0.393 78 Y N -0.271 120.189 120.300 0.268 0.000 2.570 78 Y HA 0.701 5.251 4.550 -0.000 0.000 0.345 78 Y C 0.099 176.110 175.900 0.185 0.000 1.014 78 Y CA -0.810 57.409 58.100 0.198 0.000 1.063 78 Y CB 2.313 40.870 38.460 0.160 0.000 1.272 78 Y HN 0.621 nan 8.280 nan 0.000 0.477 79 A N 0.124 123.098 122.820 0.257 0.000 2.586 79 A HA 0.636 4.956 4.320 0.000 0.000 0.290 79 A C -2.042 175.592 177.584 0.084 0.000 1.086 79 A CA -0.742 51.393 52.037 0.163 0.000 0.665 79 A CB 1.039 20.100 19.000 0.102 0.000 1.279 79 A HN 0.831 nan 8.150 nan 0.000 0.423 80 c N 0.793 119.428 118.600 0.058 0.000 2.369 80 c HA 0.821 5.391 4.570 0.000 0.000 0.322 80 c C -0.003 174.076 174.090 -0.019 0.000 1.258 80 c CA -0.431 55.899 56.329 0.001 0.000 1.487 80 c CB 0.281 42.796 42.510 0.008 0.000 2.165 80 c HN 0.884 nan 8.230 nan 0.000 0.483 81 R N 4.657 125.123 120.500 -0.057 0.000 2.338 81 R HA 0.797 5.137 4.340 0.000 0.000 0.317 81 R C -1.595 174.637 176.300 -0.114 0.000 0.968 81 R CA -0.300 55.761 56.100 -0.065 0.000 0.849 81 R CB 1.286 31.552 30.300 -0.056 0.000 1.128 81 R HN 0.646 nan 8.270 nan 0.000 0.448 82 V N 4.196 124.049 119.914 -0.102 0.000 2.709 82 V HA 0.421 4.541 4.120 0.000 0.000 0.308 82 V C -0.789 175.248 176.094 -0.097 0.000 1.062 82 V CA -0.972 61.245 62.300 -0.139 0.000 0.901 82 V CB 2.014 33.748 31.823 -0.149 0.000 1.003 82 V HN 0.758 nan 8.190 nan 0.000 0.425 83 N N 2.072 120.711 118.700 -0.101 0.000 2.225 83 N HA 0.555 5.295 4.740 0.000 0.000 0.298 83 N C -1.481 174.022 175.510 -0.011 0.000 1.076 83 N CA -0.440 52.580 53.050 -0.051 0.000 0.792 83 N CB 1.943 40.396 38.487 -0.055 0.000 1.498 83 N HN 0.912 nan 8.380 nan 0.000 0.474 84 H N 1.699 120.711 119.070 -0.097 0.000 3.064 84 H HA 0.159 4.715 4.556 -0.000 0.000 0.352 84 H C 0.171 175.480 175.328 -0.031 0.000 1.260 84 H CA -0.443 55.556 56.048 -0.082 0.000 1.160 84 H CB 1.715 31.415 29.762 -0.104 0.000 1.879 84 H HN 0.276 nan 8.280 nan 0.000 0.544 85 V N 3.369 123.046 119.914 -0.395 0.000 2.527 85 V HA -0.255 3.865 4.120 0.000 0.000 0.255 85 V C 2.024 178.128 176.094 0.017 0.000 1.081 85 V CA 3.209 65.407 62.300 -0.169 0.000 1.092 85 V CB -0.640 31.061 31.823 -0.203 0.000 0.673 85 V HN 0.899 nan 8.190 nan 0.000 0.470 86 T N -2.364 112.313 114.554 0.206 0.000 3.160 86 T HA 0.181 4.531 4.350 0.000 0.000 0.257 86 T C 0.477 175.250 174.700 0.121 0.000 1.147 86 T CA 0.224 62.444 62.100 0.200 0.000 1.064 86 T CB -0.349 68.686 68.868 0.279 0.000 0.949 86 T HN 0.376 nan 8.240 nan 0.000 0.526 87 L N 0.830 122.113 121.223 0.099 0.000 2.329 87 L HA 0.443 4.783 4.340 0.000 0.000 0.279 87 L C 0.990 177.876 176.870 0.027 0.000 1.014 87 L CA -0.789 54.083 54.840 0.053 0.000 0.814 87 L CB 2.093 44.179 42.059 0.046 0.000 1.257 87 L HN -0.013 nan 8.230 nan 0.000 0.424 88 S N 0.830 116.541 115.700 0.018 0.000 2.436 88 S HA -0.020 4.450 4.470 0.000 0.000 0.228 88 S C 0.184 174.785 174.600 0.001 0.000 1.014 88 S CA 0.467 58.672 58.200 0.008 0.000 0.950 88 S CB 0.038 63.243 63.200 0.009 0.000 0.784 88 S HN 0.740 nan 8.310 nan 0.000 0.504 89 Q N -0.422 119.378 119.800 0.000 0.000 2.534 89 Q HA 0.493 4.833 4.340 0.000 0.000 0.290 89 Q C -3.494 172.500 176.000 -0.010 0.000 0.991 89 Q CA -2.435 53.364 55.803 -0.007 0.000 0.783 89 Q CB 0.653 29.387 28.738 -0.006 0.000 1.470 89 Q HN -0.173 nan 8.270 nan 0.000 0.406 90 P HA 0.023 nan 4.420 nan 0.000 0.264 90 P C -1.259 176.030 177.300 -0.018 0.000 1.193 90 P CA 0.082 63.167 63.100 -0.026 0.000 0.763 90 P CB 0.447 32.127 31.700 -0.032 0.000 0.810 91 K N 3.806 124.194 120.400 -0.021 0.000 2.227 91 K HA 0.420 4.740 4.320 0.000 0.000 0.280 91 K C -0.619 175.973 176.600 -0.013 0.000 1.041 91 K CA -0.451 55.829 56.287 -0.012 0.000 0.905 91 K CB 0.292 32.786 32.500 -0.011 0.000 1.068 91 K HN 0.398 nan 8.250 nan 0.000 0.470 92 I N 4.457 125.027 120.570 -0.000 0.000 2.378 92 I HA 0.253 4.423 4.170 0.000 0.000 0.291 92 I C -0.864 175.269 176.117 0.027 0.000 0.992 92 I CA -1.121 60.184 61.300 0.008 0.000 1.154 92 I CB 1.960 39.966 38.000 0.009 0.000 1.315 92 I HN 0.240 nan 8.210 nan 0.000 0.448 93 V N 6.480 126.419 119.914 0.043 0.000 2.407 93 V HA 0.309 4.429 4.120 0.000 0.000 0.291 93 V C -0.021 176.136 176.094 0.104 0.000 1.018 93 V CA -0.982 61.361 62.300 0.071 0.000 0.842 93 V CB 1.442 33.313 31.823 0.081 0.000 0.996 93 V HN 0.635 nan 8.190 nan 0.000 0.426 94 K N 3.228 123.693 120.400 0.108 0.000 2.270 94 K HA 0.183 4.503 4.320 0.000 0.000 0.276 94 K C -0.432 176.301 176.600 0.222 0.000 1.023 94 K CA -0.439 55.937 56.287 0.147 0.000 0.955 94 K CB 1.102 33.661 32.500 0.098 0.000 0.975 94 K HN 0.670 nan 8.250 nan 0.000 0.471 95 W N 3.807 125.167 121.300 0.100 0.000 2.308 95 W HA 0.024 4.684 4.660 -0.000 0.000 0.324 95 W C -0.520 176.073 176.519 0.122 0.000 1.387 95 W CA 0.050 57.465 57.345 0.116 0.000 1.250 95 W CB 0.314 29.854 29.460 0.133 0.000 1.257 95 W HN 0.462 nan 8.180 nan 0.000 0.554 96 D N 5.063 125.245 120.400 -0.363 0.000 2.549 96 D HA 0.254 4.894 4.640 0.000 0.000 0.251 96 D C 1.138 177.063 176.300 -0.625 0.000 1.153 96 D CA -0.491 53.236 54.000 -0.455 0.000 0.861 96 D CB 1.143 41.856 40.800 -0.146 0.000 1.207 96 D HN 0.534 nan 8.370 nan 0.000 0.543 97 R N 1.756 121.760 120.500 -0.826 0.000 2.153 97 R HA -0.162 4.178 4.340 0.000 0.000 0.252 97 R C 0.315 176.541 176.300 -0.122 0.000 1.158 97 R CA 1.639 57.463 56.100 -0.460 0.000 0.975 97 R CB 0.009 30.106 30.300 -0.338 0.000 0.871 97 R HN 0.498 nan 8.270 nan 0.000 0.450 98 D N -0.626 119.703 120.400 -0.118 0.000 2.352 98 D HA 0.063 4.703 4.640 0.000 0.000 0.232 98 D C 0.618 176.917 176.300 -0.001 0.000 1.055 98 D CA 0.857 54.834 54.000 -0.038 0.000 0.891 98 D CB 0.216 40.990 40.800 -0.044 0.000 0.897 98 D HN 0.244 nan 8.370 nan 0.000 0.529 99 M N 0.000 119.616 119.600 0.027 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.338 55.300 0.063 0.000 0.988 99 M CB 0.000 32.633 32.600 0.054 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411