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 2v2w_1_E 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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 I N 2.188 122.749 120.570 -0.016 0.000 2.775 1 I HA -0.023 4.147 4.170 -0.001 0.000 0.290 1 I C -0.246 175.912 176.117 0.068 0.000 1.203 1 I CA 1.163 62.454 61.300 -0.014 0.000 1.433 1 I CB 0.409 38.338 38.000 -0.118 0.000 1.354 1 I HN 0.638 nan 8.210 nan 0.000 0.579 2 Q N 6.548 126.410 119.800 0.104 0.000 2.263 2 Q HA 0.450 4.789 4.340 -0.001 0.000 0.262 2 Q C -1.120 175.001 176.000 0.203 0.000 0.984 2 Q CA -0.711 55.209 55.803 0.195 0.000 0.813 2 Q CB 2.755 31.582 28.738 0.149 0.000 1.299 2 Q HN 0.540 nan 8.270 nan 0.000 0.428 3 R N 0.969 121.641 120.500 0.287 0.000 2.599 3 R HA 0.528 4.868 4.340 -0.001 0.000 0.295 3 R C -0.733 175.691 176.300 0.206 0.000 0.963 3 R CA -0.678 55.550 56.100 0.213 0.000 0.883 3 R CB 2.051 32.466 30.300 0.191 0.000 1.171 3 R HN 0.414 nan 8.270 nan 0.000 0.450 4 T N 4.560 119.194 114.554 0.133 0.000 2.869 4 T HA 0.212 4.561 4.350 -0.001 0.000 0.295 4 T C -2.124 172.597 174.700 0.036 0.000 0.987 4 T CA -1.292 60.849 62.100 0.069 0.000 1.109 4 T CB 0.887 69.800 68.868 0.074 0.000 0.932 4 T HN 0.337 nan 8.240 nan 0.000 0.518 5 P HA 0.161 nan 4.420 nan 0.000 0.268 5 P C -0.352 176.970 177.300 0.036 0.000 1.204 5 P CA -0.322 62.787 63.100 0.015 0.000 0.768 5 P CB 0.708 32.275 31.700 -0.222 0.000 0.842 6 K N 2.851 123.300 120.400 0.082 0.000 2.154 6 K HA 0.511 4.830 4.320 -0.001 0.000 0.264 6 K C 0.083 176.722 176.600 0.065 0.000 1.008 6 K CA -0.504 55.826 56.287 0.071 0.000 0.937 6 K CB 0.619 33.170 32.500 0.086 0.000 1.002 6 K HN 0.461 nan 8.250 nan 0.000 0.469 7 I N 2.156 122.775 120.570 0.081 0.000 2.534 7 I HA 0.163 4.333 4.170 -0.001 0.000 0.288 7 I C -0.801 175.414 176.117 0.164 0.000 1.077 7 I CA -0.599 60.762 61.300 0.101 0.000 1.051 7 I CB 2.057 40.092 38.000 0.059 0.000 1.234 7 I HN 0.395 nan 8.210 nan 0.000 0.425 8 Q N 4.911 124.870 119.800 0.264 0.000 2.337 8 Q HA 0.605 4.944 4.340 -0.001 0.000 0.270 8 Q C -1.327 174.952 176.000 0.465 0.000 1.043 8 Q CA -0.736 55.269 55.803 0.337 0.000 0.794 8 Q CB 3.748 32.679 28.738 0.322 0.000 1.281 8 Q HN 0.462 nan 8.270 nan 0.000 0.446 9 V N 4.820 124.982 119.914 0.413 0.000 2.495 9 V HA 0.755 4.875 4.120 -0.001 0.000 0.298 9 V C -1.800 174.612 176.094 0.531 0.000 1.031 9 V CA -0.234 62.272 62.300 0.344 0.000 0.871 9 V CB 0.891 32.846 31.823 0.220 0.000 0.988 9 V HN 0.759 nan 8.190 nan 0.000 0.432 10 Y N 2.367 122.774 120.300 0.178 0.000 2.702 10 Y HA 0.732 5.282 4.550 -0.001 0.000 0.336 10 Y C -0.567 175.371 175.900 0.063 0.000 1.203 10 Y CA -0.794 57.470 58.100 0.273 0.000 1.072 10 Y CB 0.642 39.231 38.460 0.216 0.000 1.327 10 Y HN 0.664 nan 8.280 nan 0.000 0.456 11 S N 1.303 117.195 115.700 0.320 0.000 2.617 11 S HA 0.431 4.901 4.470 -0.001 0.000 0.283 11 S C 0.830 175.567 174.600 0.228 0.000 1.189 11 S CA -0.457 57.848 58.200 0.175 0.000 1.036 11 S CB 2.124 65.563 63.200 0.398 0.000 1.014 11 S HN 1.049 nan 8.310 nan 0.000 0.522 12 R N 0.900 121.484 120.500 0.141 0.000 2.073 12 R HA -0.058 4.282 4.340 -0.001 0.000 0.234 12 R C 0.188 176.394 176.300 -0.157 0.000 1.134 12 R CA 1.170 57.261 56.100 -0.015 0.000 0.952 12 R CB -0.193 30.057 30.300 -0.082 0.000 0.850 12 R HN 0.797 nan 8.270 nan 0.000 0.433 13 H N -0.231 118.946 119.070 0.178 0.000 2.616 13 H HA 0.327 4.882 4.556 -0.001 0.000 0.353 13 H C -2.303 173.127 175.328 0.169 0.000 1.170 13 H CA -2.584 53.548 56.048 0.140 0.000 1.212 13 H CB 1.289 31.114 29.762 0.105 0.000 1.653 13 H HN 0.058 nan 8.280 nan 0.000 0.537 14 P HA -0.010 nan 4.420 nan 0.000 0.262 14 P C -0.629 176.802 177.300 0.218 0.000 1.182 14 P CA 0.063 63.291 63.100 0.213 0.000 0.761 14 P CB 0.306 32.093 31.700 0.145 0.000 0.795 15 A N 3.807 126.786 122.820 0.265 0.000 2.454 15 A HA 0.193 4.512 4.320 -0.001 0.000 0.260 15 A C 0.103 177.771 177.584 0.140 0.000 1.106 15 A CA 0.066 52.261 52.037 0.262 0.000 0.780 15 A CB -0.209 19.084 19.000 0.488 0.000 1.044 15 A HN 0.546 nan 8.150 nan 0.000 0.498 16 E N 2.584 122.827 120.200 0.071 0.000 2.241 16 E HA 0.178 4.528 4.350 -0.001 0.000 0.263 16 E C -1.076 175.527 176.600 0.004 0.000 0.882 16 E CA -1.072 55.349 56.400 0.035 0.000 0.769 16 E CB 1.252 30.961 29.700 0.015 0.000 1.185 16 E HN 0.688 nan 8.360 nan 0.000 0.415 17 N N 1.324 120.037 118.700 0.021 0.000 2.357 17 N HA 0.032 4.772 4.740 -0.001 0.000 0.257 17 N C 1.071 176.571 175.510 -0.016 0.000 1.250 17 N CA 1.383 54.441 53.050 0.013 0.000 0.862 17 N CB 0.840 39.346 38.487 0.032 0.000 1.066 17 N HN 0.933 nan 8.380 nan 0.000 0.468 18 G N 1.130 109.908 108.800 -0.037 0.000 2.179 18 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 18 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 18 G C -0.151 174.707 174.900 -0.071 0.000 0.977 18 G CA 0.177 45.250 45.100 -0.046 0.000 0.641 18 G HN 0.559 nan 8.290 nan 0.000 0.533 19 K N 1.202 121.544 120.400 -0.096 0.000 2.221 19 K HA 0.550 4.870 4.320 -0.001 0.000 0.258 19 K C 0.679 177.178 176.600 -0.168 0.000 0.944 19 K CA 0.012 56.235 56.287 -0.107 0.000 0.823 19 K CB 1.799 34.250 32.500 -0.081 0.000 1.113 19 K HN 0.420 nan 8.250 nan 0.000 0.431 20 S N 2.431 118.040 115.700 -0.151 0.000 2.573 20 S HA 0.130 4.600 4.470 -0.001 0.000 0.277 20 S C 0.152 174.654 174.600 -0.163 0.000 1.346 20 S CA -0.299 57.793 58.200 -0.180 0.000 1.034 20 S CB 0.603 63.726 63.200 -0.128 0.000 0.879 20 S HN 0.751 nan 8.310 nan 0.000 0.528 21 N N -0.367 118.225 118.700 -0.179 0.000 3.378 21 N HA 0.503 5.242 4.740 -0.001 0.000 0.294 21 N C -2.215 173.361 175.510 0.111 0.000 1.544 21 N CA -0.685 52.394 53.050 0.049 0.000 0.872 21 N CB 0.877 39.298 38.487 -0.110 0.000 1.670 21 N HN 0.575 nan 8.380 nan 0.000 0.551 22 F N 0.715 120.834 119.950 0.281 0.000 2.551 22 F HA 0.548 5.075 4.527 -0.001 0.000 0.316 22 F C -0.145 175.657 175.800 0.003 0.000 1.089 22 F CA -0.733 57.380 58.000 0.188 0.000 0.915 22 F CB 1.631 40.665 39.000 0.057 0.000 1.186 22 F HN 0.239 nan 8.300 nan 0.000 0.456 23 L N 4.492 125.546 121.223 -0.282 0.000 2.272 23 L HA 0.546 4.886 4.340 -0.001 0.000 0.289 23 L C -0.970 175.664 176.870 -0.393 0.000 1.032 23 L CA -0.216 54.108 54.840 -0.860 0.000 0.810 23 L CB 0.426 41.496 42.059 -1.648 0.000 1.205 23 L HN 0.446 nan 8.230 nan 0.000 0.422 24 N N 3.640 122.053 118.700 -0.479 0.000 2.361 24 N HA 0.451 5.190 4.740 -0.001 0.000 0.302 24 N C -1.423 173.874 175.510 -0.355 0.000 1.074 24 N CA -0.333 52.459 53.050 -0.430 0.000 0.850 24 N CB 1.907 39.848 38.487 -0.910 0.000 1.228 24 N HN 0.623 nan 8.380 nan 0.000 0.491 25 c N 3.235 121.810 118.600 -0.041 0.000 2.383 25 c HA 0.425 4.995 4.570 -0.001 0.000 0.330 25 c C -1.130 173.150 174.090 0.316 0.000 1.168 25 c CA -0.768 55.627 56.329 0.110 0.000 1.374 25 c CB -1.128 41.422 42.510 0.067 0.000 2.014 25 c HN 0.690 nan 8.230 nan 0.000 0.439 26 Y N 6.628 127.095 120.300 0.279 0.000 2.353 26 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 26 Y C -0.097 175.977 175.900 0.290 0.000 0.972 26 Y CA -0.520 57.781 58.100 0.335 0.000 1.157 26 Y CB 1.247 39.956 38.460 0.415 0.000 1.157 26 Y HN 0.667 nan 8.280 nan 0.000 0.495 27 V N 3.637 123.504 119.914 -0.078 0.000 2.459 27 V HA 0.941 5.061 4.120 -0.001 0.000 0.295 27 V C -0.544 175.541 176.094 -0.014 0.000 1.029 27 V CA -0.244 62.042 62.300 -0.024 0.000 0.874 27 V CB 0.902 32.724 31.823 -0.001 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.438 28 S N 1.858 117.605 115.700 0.078 0.000 2.638 28 S HA 0.847 5.316 4.470 -0.001 0.000 0.274 28 S C 0.643 175.363 174.600 0.200 0.000 1.157 28 S CA 0.054 58.312 58.200 0.096 0.000 0.826 28 S CB 1.209 64.327 63.200 -0.137 0.000 1.139 28 S HN 2.654 nan 8.310 nan 0.000 0.474 29 G N 0.294 109.151 108.800 0.096 0.000 2.155 29 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.257 29 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.257 29 G C -0.182 174.794 174.900 0.127 0.000 0.983 29 G CA 0.689 45.843 45.100 0.089 0.000 0.676 29 G HN 1.674 nan 8.290 nan 0.000 0.528 30 F N -0.696 119.305 119.950 0.084 0.000 2.440 30 F HA 0.909 5.436 4.527 -0.001 0.000 0.328 30 F C 0.119 176.089 175.800 0.282 0.000 1.070 30 F CA -1.746 56.281 58.000 0.044 0.000 1.011 30 F CB 1.386 40.239 39.000 -0.245 0.000 1.226 30 F HN 0.172 nan 8.300 nan 0.000 0.491 31 H N 0.979 120.315 119.070 0.443 0.000 3.123 31 H HA 0.325 4.881 4.556 -0.001 0.000 0.346 31 H C -2.987 172.639 175.328 0.496 0.000 1.138 31 H CA -1.531 54.800 56.048 0.472 0.000 1.273 31 H CB 2.920 32.817 29.762 0.225 0.000 1.926 31 H HN 0.423 nan 8.280 nan 0.000 0.524 32 P HA 0.050 nan 4.420 nan 0.000 0.286 32 P C 0.743 178.187 177.300 0.239 0.000 1.293 32 P CA -0.056 63.205 63.100 0.269 0.000 0.770 32 P CB 0.691 32.491 31.700 0.165 0.000 1.206 33 S N -2.740 112.857 115.700 -0.172 0.000 2.496 33 S HA -0.014 4.455 4.470 -0.001 0.000 0.224 33 S C 0.438 175.025 174.600 -0.023 0.000 0.996 33 S CA 0.277 58.237 58.200 -0.399 0.000 0.927 33 S CB -0.985 61.464 63.200 -1.252 0.000 0.774 33 S HN 0.270 nan 8.310 nan 0.000 0.524 34 D N 1.689 122.074 120.400 -0.026 0.000 2.412 34 D HA 0.459 5.099 4.640 -0.001 0.000 0.257 34 D C -0.519 175.780 176.300 -0.001 0.000 1.217 34 D CA 0.607 54.584 54.000 -0.038 0.000 0.897 34 D CB 0.425 41.185 40.800 -0.067 0.000 1.132 34 D HN 0.446 nan 8.370 nan 0.000 0.493 35 I N 1.191 121.729 120.570 -0.053 0.000 2.908 35 I HA 0.203 4.373 4.170 -0.001 0.000 0.300 35 I C -1.429 174.600 176.117 -0.146 0.000 1.385 35 I CA -0.730 60.500 61.300 -0.117 0.000 1.004 35 I CB 2.156 39.918 38.000 -0.397 0.000 1.309 35 I HN 0.148 nan 8.210 nan 0.000 0.449 36 E N 5.800 125.897 120.200 -0.171 0.000 2.199 36 E HA 0.661 5.011 4.350 -0.001 0.000 0.265 36 E C -2.037 174.386 176.600 -0.294 0.000 0.882 36 E CA -0.591 55.699 56.400 -0.183 0.000 0.759 36 E CB 2.051 31.679 29.700 -0.120 0.000 1.148 36 E HN 0.381 nan 8.360 nan 0.000 0.412 37 V N 4.616 124.256 119.914 -0.456 0.000 2.577 37 V HA 0.398 4.517 4.120 -0.001 0.000 0.303 37 V C -0.823 174.977 176.094 -0.490 0.000 1.042 37 V CA -0.891 61.028 62.300 -0.634 0.000 0.872 37 V CB 1.931 32.964 31.823 -1.316 0.000 0.998 37 V HN 0.741 nan 8.190 nan 0.000 0.423 38 D N 3.704 123.935 120.400 -0.280 0.000 2.575 38 D HA 0.601 5.241 4.640 -0.001 0.000 0.236 38 D C -0.823 175.413 176.300 -0.107 0.000 1.075 38 D CA -0.355 53.553 54.000 -0.154 0.000 0.860 38 D CB 3.007 43.749 40.800 -0.097 0.000 1.475 38 D HN 0.305 nan 8.370 nan 0.000 0.474 39 L N 1.718 122.906 121.223 -0.059 0.000 2.309 39 L HA 0.490 4.830 4.340 -0.001 0.000 0.282 39 L C -0.325 176.546 176.870 0.002 0.000 1.036 39 L CA -0.689 54.134 54.840 -0.030 0.000 0.806 39 L CB 1.088 43.122 42.059 -0.041 0.000 1.220 39 L HN 0.115 nan 8.230 nan 0.000 0.429 40 L N 3.729 124.967 121.223 0.025 0.000 2.346 40 L HA 0.541 4.881 4.340 -0.001 0.000 0.276 40 L C -0.320 176.547 176.870 -0.006 0.000 1.006 40 L CA -0.637 54.209 54.840 0.010 0.000 0.817 40 L CB 1.983 44.040 42.059 -0.004 0.000 1.272 40 L HN 0.520 nan 8.230 nan 0.000 0.421 41 K N 3.517 123.867 120.400 -0.083 0.000 2.339 41 K HA 0.267 4.587 4.320 -0.001 0.000 0.264 41 K C -0.320 176.142 176.600 -0.229 0.000 0.986 41 K CA -0.497 55.595 56.287 -0.325 0.000 0.866 41 K CB 0.679 33.045 32.500 -0.224 0.000 1.103 41 K HN 0.643 nan 8.250 nan 0.000 0.441 42 N N 3.379 121.928 118.700 -0.252 0.000 2.714 42 N HA -0.230 4.509 4.740 -0.001 0.000 0.252 42 N C 0.558 176.023 175.510 -0.075 0.000 1.014 42 N CA 1.492 54.465 53.050 -0.129 0.000 0.735 42 N CB -1.238 37.183 38.487 -0.109 0.000 0.924 42 N HN 1.114 nan 8.380 nan 0.000 0.540 43 G N -2.562 106.200 108.800 -0.063 0.000 2.179 43 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 43 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 43 G C 0.042 174.923 174.900 -0.032 0.000 0.977 43 G CA 1.206 46.285 45.100 -0.036 0.000 0.641 43 G HN 1.068 nan 8.290 nan 0.000 0.533 44 E N 0.646 120.823 120.200 -0.039 0.000 2.174 44 E HA 0.713 5.062 4.350 -0.001 0.000 0.282 44 E C 0.368 176.956 176.600 -0.020 0.000 0.992 44 E CA -0.220 56.163 56.400 -0.027 0.000 0.803 44 E CB 0.630 nan 29.700 nan 0.000 1.090 44 E HN 0.675 nan 8.360 nan 0.000 0.396 45 R N 2.605 123.096 120.500 -0.015 0.000 2.480 45 R HA 0.129 4.468 4.340 -0.001 0.000 0.303 45 R C -0.308 175.991 176.300 -0.002 0.000 0.985 45 R CA -0.030 56.063 56.100 -0.012 0.000 1.051 45 R CB -0.193 30.097 30.300 -0.016 0.000 0.935 45 R HN 0.659 nan 8.270 nan 0.000 0.410 46 I N 4.050 124.624 120.570 0.005 0.000 2.496 46 I HA 0.051 4.220 4.170 -0.001 0.000 0.285 46 I C 1.716 177.838 176.117 0.008 0.000 1.080 46 I CA 0.412 61.722 61.300 0.016 0.000 1.404 46 I CB 1.652 39.671 38.000 0.032 0.000 1.403 46 I HN 0.822 nan 8.210 nan 0.000 0.539 47 E N 5.709 125.914 120.200 0.009 0.000 2.122 47 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 47 E C 1.371 177.973 176.600 0.002 0.000 0.977 47 E CA 0.620 57.023 56.400 0.005 0.000 0.820 47 E CB 0.168 nan 29.700 nan 0.000 0.770 47 E HN 0.464 nan 8.360 nan 0.000 0.462 48 K N 1.472 121.872 120.400 -0.000 0.000 2.518 48 K HA 0.311 4.631 4.320 -0.001 0.000 0.244 48 K C -1.232 175.354 176.600 -0.025 0.000 1.232 48 K CA -0.131 56.150 56.287 -0.009 0.000 1.189 48 K CB -0.306 32.192 32.500 -0.003 0.000 1.737 48 K HN 0.191 nan 8.250 nan 0.000 0.333 49 V N 3.515 123.412 119.914 -0.029 0.000 2.384 49 V HA 0.287 4.407 4.120 -0.001 0.000 0.287 49 V C 0.131 176.146 176.094 -0.131 0.000 1.020 49 V CA -0.873 61.396 62.300 -0.053 0.000 0.850 49 V CB 1.693 33.537 31.823 0.035 0.000 0.987 49 V HN 0.369 nan 8.190 nan 0.000 0.436 50 E N 3.058 123.019 120.200 -0.398 0.000 2.232 50 E HA 0.598 4.948 4.350 -0.001 0.000 0.265 50 E C -0.904 175.246 176.600 -0.750 0.000 1.001 50 E CA -0.526 55.508 56.400 -0.610 0.000 0.870 50 E CB 2.261 31.502 29.700 -0.765 0.000 1.175 50 E HN 0.988 nan 8.360 nan 0.000 0.407 51 H N -3.134 115.596 119.070 -0.567 0.000 2.961 51 H HA 0.466 5.022 4.556 -0.001 0.000 0.371 51 H C -0.484 174.737 175.328 -0.178 0.000 1.190 51 H CA -0.936 54.774 56.048 -0.564 0.000 1.138 51 H CB 0.607 29.673 29.762 -1.161 0.000 1.816 51 H HN 0.353 nan 8.280 nan 0.000 0.551 52 S N 0.795 116.586 115.700 0.152 0.000 2.580 52 S HA 0.055 4.525 4.470 -0.001 0.000 0.266 52 S C -0.252 174.461 174.600 0.189 0.000 1.354 52 S CA -0.608 57.698 58.200 0.176 0.000 1.008 52 S CB 0.300 63.630 63.200 0.217 0.000 0.898 52 S HN 0.676 nan 8.310 nan 0.000 0.555 53 D N 0.948 121.415 120.400 0.112 0.000 2.389 53 D HA 0.153 4.793 4.640 -0.001 0.000 0.247 53 D C 0.196 176.529 176.300 0.056 0.000 1.128 53 D CA -0.311 53.742 54.000 0.090 0.000 0.884 53 D CB 0.422 41.249 40.800 0.045 0.000 1.194 53 D HN 0.517 nan 8.370 nan 0.000 0.441 54 L N 2.220 123.470 121.223 0.046 0.000 2.601 54 L HA -0.002 4.337 4.340 -0.001 0.000 0.277 54 L C 0.233 177.087 176.870 -0.025 0.000 1.219 54 L CA 1.122 55.963 54.840 0.003 0.000 0.915 54 L CB 0.098 42.147 42.059 -0.016 0.000 1.160 54 L HN 0.268 nan 8.230 nan 0.000 0.494 55 S N 3.606 119.193 115.700 -0.188 0.000 2.720 55 S HA 0.895 5.364 4.470 -0.001 0.000 0.287 55 S C -1.131 173.224 174.600 -0.408 0.000 1.168 55 S CA -0.414 57.560 58.200 -0.377 0.000 0.832 55 S CB 0.938 63.814 63.200 -0.541 0.000 1.166 55 S HN 0.544 nan 8.310 nan 0.000 0.493 56 F N -0.820 118.919 119.950 -0.352 0.000 2.662 56 F HA 0.826 5.353 4.527 -0.000 0.000 0.312 56 F C -0.252 175.555 175.800 0.011 0.000 1.113 56 F CA -0.939 56.910 58.000 -0.252 0.000 0.951 56 F CB 0.815 39.585 39.000 -0.382 0.000 1.344 56 F HN 0.380 nan 8.300 nan 0.000 0.462 57 S N -0.261 115.614 115.700 0.291 0.000 2.713 57 S HA 0.522 4.991 4.470 -0.001 0.000 0.277 57 S C 1.323 175.918 174.600 -0.007 0.000 1.168 57 S CA -0.124 58.173 58.200 0.160 0.000 0.994 57 S CB 1.309 64.587 63.200 0.129 0.000 1.054 57 S HN 0.990 nan 8.310 nan 0.000 0.555 58 K N 1.113 121.448 120.400 -0.108 0.000 2.063 58 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 58 K C 1.167 177.502 176.600 -0.443 0.000 1.048 58 K CA 2.129 58.258 56.287 -0.263 0.000 0.928 58 K CB -1.429 nan 32.500 nan 0.000 0.713 58 K HN 0.845 nan 8.250 nan 0.000 0.442 59 D N -2.892 117.362 120.400 -0.243 0.000 2.352 59 D HA -0.078 4.562 4.640 -0.001 0.000 0.232 59 D C 0.246 176.498 176.300 -0.079 0.000 1.055 59 D CA 0.339 54.232 54.000 -0.177 0.000 0.891 59 D CB -0.686 40.092 40.800 -0.037 0.000 0.897 59 D HN 0.746 nan 8.370 nan 0.000 0.529 60 W N -0.300 120.958 121.300 -0.070 0.000 1.440 60 W HA -0.287 4.372 4.660 -0.000 0.000 0.242 60 W C 0.398 176.675 176.519 -0.404 0.000 0.991 60 W CA 0.459 57.627 57.345 -0.295 0.000 0.407 60 W CB -2.427 26.818 29.460 -0.358 0.000 1.999 60 W HN 0.208 nan 8.180 nan 0.000 1.219 61 S N 1.008 116.685 115.700 -0.038 0.000 2.564 61 S HA 0.529 4.999 4.470 -0.001 0.000 0.278 61 S C -0.193 174.245 174.600 -0.269 0.000 1.333 61 S CA -0.511 57.622 58.200 -0.112 0.000 1.048 61 S CB 0.672 63.876 63.200 0.006 0.000 0.900 61 S HN 0.068 nan 8.310 nan 0.000 0.505 62 F N 2.156 121.872 119.950 -0.390 0.000 2.371 62 F HA 0.533 5.060 4.527 -0.001 0.000 0.329 62 F C 0.329 175.737 175.800 -0.653 0.000 1.107 62 F CA -0.600 57.020 58.000 -0.635 0.000 1.137 62 F CB 0.727 39.092 39.000 -1.059 0.000 1.214 62 F HN 0.754 nan 8.300 nan 0.000 0.536 63 Y N -0.271 119.983 120.300 -0.077 0.000 2.553 63 Y HA 0.858 5.408 4.550 -0.000 0.000 0.347 63 Y C -1.962 174.046 175.900 0.180 0.000 1.019 63 Y CA -1.732 56.375 58.100 0.012 0.000 1.032 63 Y CB 1.317 39.768 38.460 -0.015 0.000 1.284 63 Y HN 0.440 nan 8.280 nan 0.000 0.466 64 L N 3.363 124.827 121.223 0.402 0.000 2.466 64 L HA 0.505 4.845 4.340 -0.001 0.000 0.258 64 L C -1.683 175.439 176.870 0.421 0.000 0.973 64 L CA -1.056 53.996 54.840 0.353 0.000 0.826 64 L CB 2.599 44.840 42.059 0.304 0.000 1.372 64 L HN 0.734 nan 8.230 nan 0.000 0.409 65 L N 2.165 123.634 121.223 0.411 0.000 2.298 65 L HA 0.532 4.872 4.340 -0.001 0.000 0.284 65 L C -1.332 175.714 176.870 0.293 0.000 1.013 65 L CA 0.071 55.194 54.840 0.472 0.000 0.824 65 L CB 0.790 43.119 42.059 0.450 0.000 1.221 65 L HN 0.266 nan 8.230 nan 0.000 0.418 66 Y N 5.526 125.982 120.300 0.260 0.000 2.323 66 Y HA 0.597 5.147 4.550 -0.001 0.000 0.331 66 Y C -0.537 175.449 175.900 0.144 0.000 1.092 66 Y CA -0.036 58.141 58.100 0.128 0.000 1.150 66 Y CB 1.287 39.774 38.460 0.045 0.000 1.200 66 Y HN 0.601 nan 8.280 nan 0.000 0.472 67 Y N -0.836 119.548 120.300 0.140 0.000 2.581 67 Y HA 0.773 5.323 4.550 -0.000 0.000 0.337 67 Y C -0.939 175.030 175.900 0.115 0.000 1.108 67 Y CA -1.195 56.955 58.100 0.084 0.000 1.033 67 Y CB 1.844 40.350 38.460 0.076 0.000 1.318 67 Y HN 0.521 nan 8.280 nan 0.000 0.459 68 T N 0.691 115.398 114.554 0.255 0.000 2.889 68 T HA 0.304 4.653 4.350 -0.001 0.000 0.315 68 T C -1.507 173.187 174.700 -0.009 0.000 1.291 68 T CA -0.745 61.433 62.100 0.130 0.000 1.028 68 T CB 1.564 70.424 68.868 -0.013 0.000 1.235 68 T HN 0.808 nan 8.240 nan 0.000 0.491 69 E N 1.794 121.862 120.200 -0.221 0.000 2.392 69 E HA 0.460 4.810 4.350 -0.001 0.000 0.264 69 E C -0.744 175.779 176.600 -0.128 0.000 1.024 69 E CA 0.051 56.133 56.400 -0.528 0.000 0.903 69 E CB 0.441 29.857 29.700 -0.474 0.000 0.963 69 E HN 0.418 nan 8.360 nan 0.000 0.432 70 F N -1.155 118.555 119.950 -0.400 0.000 2.668 70 F HA 0.425 4.951 4.527 -0.001 0.000 0.309 70 F C -1.262 174.394 175.800 -0.240 0.000 1.117 70 F CA -1.258 56.563 58.000 -0.297 0.000 0.951 70 F CB 1.194 39.926 39.000 -0.447 0.000 1.323 70 F HN 0.065 nan 8.300 nan 0.000 0.451 71 T N 4.540 118.872 114.554 -0.369 0.000 2.893 71 T HA 0.453 4.802 4.350 -0.001 0.000 0.324 71 T C -2.764 171.694 174.700 -0.403 0.000 1.082 71 T CA -1.082 60.759 62.100 -0.432 0.000 0.983 71 T CB 0.966 69.725 68.868 -0.183 0.000 1.005 71 T HN 0.453 nan 8.240 nan 0.000 0.475 72 P HA 0.284 nan 4.420 nan 0.000 0.269 72 P C -0.179 177.137 177.300 0.027 0.000 1.209 72 P CA -0.092 62.886 63.100 -0.203 0.000 0.776 72 P CB 0.880 32.504 31.700 -0.127 0.000 0.876 73 T N -0.671 113.991 114.554 0.180 0.000 2.864 73 T HA 0.476 4.826 4.350 -0.001 0.000 0.289 73 T C 1.491 176.283 174.700 0.153 0.000 1.082 73 T CA 0.308 62.485 62.100 0.129 0.000 1.009 73 T CB 0.895 69.828 68.868 0.109 0.000 1.234 73 T HN 0.322 nan 8.240 nan 0.000 0.526 74 E N 1.311 121.569 120.200 0.097 0.000 2.085 74 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 74 E C 1.780 178.434 176.600 0.091 0.000 0.994 74 E CA 2.046 58.495 56.400 0.081 0.000 0.801 74 E CB -0.477 nan 29.700 nan 0.000 0.743 74 E HN 0.599 nan 8.360 nan 0.000 0.453 75 K N 0.036 120.490 120.400 0.091 0.000 2.367 75 K HA 0.030 4.349 4.320 -0.001 0.000 0.195 75 K C -0.474 176.177 176.600 0.085 0.000 1.060 75 K CA 0.206 56.537 56.287 0.075 0.000 1.022 75 K CB 0.072 32.600 32.500 0.046 0.000 0.894 75 K HN 0.190 nan 8.250 nan 0.000 0.540 76 D N 3.272 123.746 120.400 0.122 0.000 2.458 76 D HA 0.057 4.697 4.640 -0.001 0.000 0.243 76 D C -0.408 175.965 176.300 0.122 0.000 1.146 76 D CA 0.557 54.605 54.000 0.081 0.000 0.877 76 D CB 0.850 41.728 40.800 0.129 0.000 1.176 76 D HN 0.183 nan 8.370 nan 0.000 0.461 77 E N 1.812 121.983 120.200 -0.049 0.000 2.179 77 E HA 0.363 4.712 4.350 -0.001 0.000 0.275 77 E C -0.721 175.775 176.600 -0.173 0.000 0.945 77 E CA -0.673 55.751 56.400 0.041 0.000 0.792 77 E CB 1.502 31.225 29.700 0.039 0.000 1.125 77 E HN 0.358 nan 8.360 nan 0.000 0.397 78 Y N 0.249 120.714 120.300 0.274 0.000 2.524 78 Y HA 0.674 5.224 4.550 -0.000 0.000 0.344 78 Y C 0.053 176.053 175.900 0.167 0.000 1.012 78 Y CA -0.762 57.440 58.100 0.171 0.000 1.068 78 Y CB 2.332 40.830 38.460 0.063 0.000 1.249 78 Y HN 0.637 nan 8.280 nan 0.000 0.468 79 A N 0.477 123.428 122.820 0.218 0.000 2.609 79 A HA 0.675 4.994 4.320 -0.001 0.000 0.291 79 A C -1.856 175.775 177.584 0.079 0.000 1.096 79 A CA -0.742 51.384 52.037 0.149 0.000 0.684 79 A CB 1.125 20.182 19.000 0.094 0.000 1.282 79 A HN 0.845 nan 8.150 nan 0.000 0.412 80 c N 0.707 119.342 118.600 0.059 0.000 2.417 80 c HA 0.865 5.435 4.570 -0.001 0.000 0.324 80 c C -0.030 174.050 174.090 -0.016 0.000 1.240 80 c CA -0.455 55.876 56.329 0.003 0.000 1.632 80 c CB 0.594 43.110 42.510 0.009 0.000 2.241 80 c HN 0.903 nan 8.230 nan 0.000 0.499 81 R N 4.527 124.993 120.500 -0.058 0.000 2.439 81 R HA 0.765 5.105 4.340 -0.001 0.000 0.310 81 R C -1.821 174.412 176.300 -0.110 0.000 0.955 81 R CA -0.344 55.718 56.100 -0.063 0.000 0.853 81 R CB 1.498 31.765 30.300 -0.054 0.000 1.171 81 R HN 0.661 nan 8.270 nan 0.000 0.449 82 V N 4.137 123.992 119.914 -0.099 0.000 2.540 82 V HA 0.417 4.537 4.120 -0.001 0.000 0.302 82 V C -0.662 175.376 176.094 -0.094 0.000 1.035 82 V CA -0.921 61.297 62.300 -0.137 0.000 0.873 82 V CB 2.051 33.786 31.823 -0.146 0.000 0.992 82 V HN 0.850 nan 8.190 nan 0.000 0.428 83 N N 2.479 121.118 118.700 -0.101 0.000 2.269 83 N HA 0.659 5.398 4.740 -0.001 0.000 0.304 83 N C -1.169 174.334 175.510 -0.012 0.000 1.072 83 N CA -0.702 52.316 53.050 -0.053 0.000 0.802 83 N CB 1.565 40.017 38.487 -0.060 0.000 1.348 83 N HN 0.837 nan 8.380 nan 0.000 0.484 84 H N 0.788 119.795 119.070 -0.104 0.000 3.037 84 H HA 0.113 4.668 4.556 -0.000 0.000 0.336 84 H C -0.050 175.255 175.328 -0.039 0.000 1.323 84 H CA -0.545 55.446 56.048 -0.094 0.000 1.159 84 H CB 1.652 31.342 29.762 -0.121 0.000 1.882 84 H HN 0.352 nan 8.280 nan 0.000 0.535 85 V N 2.710 122.282 119.914 -0.570 0.000 2.568 85 V HA -0.212 3.908 4.120 -0.001 0.000 0.253 85 V C 2.067 178.120 176.094 -0.068 0.000 1.072 85 V CA 3.070 65.206 62.300 -0.273 0.000 1.084 85 V CB -0.634 31.016 31.823 -0.288 0.000 0.676 85 V HN 0.883 nan 8.190 nan 0.000 0.469 86 T N -2.215 112.397 114.554 0.097 0.000 3.113 86 T HA 0.179 4.529 4.350 -0.001 0.000 0.256 86 T C 0.502 175.270 174.700 0.113 0.000 1.131 86 T CA 0.188 62.392 62.100 0.173 0.000 1.074 86 T CB -0.344 68.706 68.868 0.304 0.000 0.944 86 T HN 0.367 nan 8.240 nan 0.000 0.516 87 L N 2.334 123.611 121.223 0.090 0.000 2.305 87 L HA 0.437 4.776 4.340 -0.001 0.000 0.284 87 L C 1.473 178.357 176.870 0.023 0.000 1.013 87 L CA -0.690 54.181 54.840 0.052 0.000 0.819 87 L CB 1.861 43.948 42.059 0.047 0.000 1.227 87 L HN 0.157 nan 8.230 nan 0.000 0.417 88 S N 1.461 117.172 115.700 0.018 0.000 2.436 88 S HA 0.070 4.540 4.470 -0.001 0.000 0.228 88 S C 0.703 175.305 174.600 0.002 0.000 1.014 88 S CA 0.222 58.427 58.200 0.008 0.000 0.950 88 S CB 0.173 63.378 63.200 0.009 0.000 0.784 88 S HN 0.626 nan 8.310 nan 0.000 0.504 89 Q N 1.274 121.077 119.800 0.004 0.000 2.399 89 Q HA 0.566 4.906 4.340 -0.001 0.000 0.276 89 Q C -3.052 172.946 176.000 -0.004 0.000 1.098 89 Q CA -2.443 53.359 55.803 -0.001 0.000 0.827 89 Q CB 1.247 29.985 28.738 0.001 0.000 1.386 89 Q HN 0.128 nan 8.270 nan 0.000 0.443 90 P HA 0.055 nan 4.420 nan 0.000 0.268 90 P C -0.641 176.652 177.300 -0.012 0.000 1.205 90 P CA -0.107 62.982 63.100 -0.018 0.000 0.771 90 P CB 0.480 32.166 31.700 -0.024 0.000 0.858 91 K N 3.596 123.986 120.400 -0.016 0.000 2.240 91 K HA 0.441 4.761 4.320 -0.001 0.000 0.271 91 K C -1.036 175.559 176.600 -0.008 0.000 1.018 91 K CA -0.215 56.068 56.287 -0.007 0.000 0.874 91 K CB -0.077 32.419 32.500 -0.006 0.000 1.098 91 K HN 0.336 nan 8.250 nan 0.000 0.458 92 I N 4.981 125.554 120.570 0.005 0.000 2.362 92 I HA 0.311 4.481 4.170 -0.001 0.000 0.289 92 I C -0.806 175.331 176.117 0.033 0.000 0.994 92 I CA -1.286 60.022 61.300 0.013 0.000 1.158 92 I CB 1.891 39.899 38.000 0.013 0.000 1.315 92 I HN 0.220 nan 8.210 nan 0.000 0.451 93 V N 6.745 126.688 119.914 0.048 0.000 2.384 93 V HA 0.302 4.422 4.120 -0.001 0.000 0.287 93 V C 0.137 176.297 176.094 0.110 0.000 1.020 93 V CA -0.947 61.398 62.300 0.076 0.000 0.850 93 V CB 1.464 33.340 31.823 0.088 0.000 0.987 93 V HN 0.637 nan 8.190 nan 0.000 0.436 94 K N 3.308 123.776 120.400 0.113 0.000 2.270 94 K HA 0.169 4.488 4.320 -0.001 0.000 0.276 94 K C -0.480 176.257 176.600 0.230 0.000 1.023 94 K CA -0.412 55.967 56.287 0.154 0.000 0.955 94 K CB 1.065 33.629 32.500 0.106 0.000 0.975 94 K HN 0.681 nan 8.250 nan 0.000 0.471 95 W N 4.221 125.584 121.300 0.104 0.000 2.303 95 W HA 0.029 4.689 4.660 -0.001 0.000 0.318 95 W C -0.446 176.149 176.519 0.126 0.000 1.362 95 W CA -0.024 57.394 57.345 0.121 0.000 1.234 95 W CB 0.393 29.936 29.460 0.139 0.000 1.248 95 W HN 0.443 nan 8.180 nan 0.000 0.546 96 D N 5.871 126.051 120.400 -0.367 0.000 2.492 96 D HA 0.149 4.788 4.640 -0.001 0.000 0.248 96 D C 1.279 177.142 176.300 -0.729 0.000 1.101 96 D CA -0.587 53.124 54.000 -0.481 0.000 0.840 96 D CB 1.297 41.996 40.800 -0.168 0.000 1.209 96 D HN 0.682 nan 8.370 nan 0.000 0.524 97 R N 2.325 122.275 120.500 -0.918 0.000 2.293 97 R HA -0.089 4.251 4.340 -0.001 0.000 0.219 97 R C 0.180 176.398 176.300 -0.137 0.000 1.091 97 R CA 0.871 56.623 56.100 -0.580 0.000 1.004 97 R CB 0.060 30.083 30.300 -0.460 0.000 0.865 97 R HN 0.112 nan 8.270 nan 0.000 0.469 98 D N 0.242 120.561 120.400 -0.135 0.000 2.615 98 D HA 0.266 4.906 4.640 -0.001 0.000 0.236 98 D C -0.334 175.960 176.300 -0.011 0.000 1.233 98 D CA -0.040 53.937 54.000 -0.038 0.000 0.829 98 D CB 0.271 41.048 40.800 -0.038 0.000 1.024 98 D HN 0.208 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.608 119.600 0.014 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.329 55.300 0.048 0.000 0.988 99 M CB 0.000 32.622 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411