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 1zt4_1_D 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 0.000 176.383 176.300 0.139 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 1 I N -0.599 120.060 120.570 0.148 0.000 3.425 1 I HA 0.240 4.410 4.170 -0.000 0.000 0.298 1 I C 0.505 176.725 176.117 0.171 0.000 1.278 1 I CA 0.020 61.434 61.300 0.190 0.000 1.475 1 I CB -0.702 37.364 38.000 0.110 0.000 1.283 1 I HN 0.795 nan 8.210 nan 0.000 0.540 2 Q N 1.918 121.813 119.800 0.158 0.000 2.534 2 Q HA 0.220 4.560 4.340 -0.000 0.000 0.252 2 Q C 0.795 176.882 176.000 0.144 0.000 0.850 2 Q CA 0.495 56.373 55.803 0.125 0.000 0.974 2 Q CB 0.427 29.206 28.738 0.069 0.000 1.205 2 Q HN 0.451 nan 8.270 nan 0.000 0.593 3 R N 1.299 121.887 120.500 0.145 0.000 2.507 3 R HA 0.085 4.425 4.340 -0.000 0.000 0.341 3 R C -0.370 176.028 176.300 0.163 0.000 0.960 3 R CA 0.566 56.751 56.100 0.141 0.000 1.032 3 R CB 0.008 30.390 30.300 0.135 0.000 0.933 3 R HN 0.079 nan 8.270 nan 0.000 0.418 4 T N 5.316 119.942 114.554 0.119 0.000 2.889 4 T HA 0.301 4.651 4.350 -0.000 0.000 0.291 4 T C -2.076 172.660 174.700 0.060 0.000 0.995 4 T CA -2.091 60.054 62.100 0.075 0.000 1.092 4 T CB 0.803 69.720 68.868 0.082 0.000 0.954 4 T HN 0.355 nan 8.240 nan 0.000 0.506 5 P HA 0.125 nan 4.420 nan 0.000 0.266 5 P C -0.954 176.365 177.300 0.033 0.000 1.195 5 P CA -0.113 62.992 63.100 0.008 0.000 0.768 5 P CB 0.489 32.001 31.700 -0.313 0.000 0.838 6 K N 3.770 124.220 120.400 0.083 0.000 2.265 6 K HA 0.430 4.750 4.320 -0.000 0.000 0.267 6 K C -0.514 176.134 176.600 0.079 0.000 0.994 6 K CA -0.748 55.589 56.287 0.083 0.000 0.860 6 K CB 0.457 33.025 32.500 0.113 0.000 1.099 6 K HN 0.414 nan 8.250 nan 0.000 0.448 7 I N 3.683 124.297 120.570 0.074 0.000 2.392 7 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 7 I C -0.421 175.790 176.117 0.157 0.000 0.985 7 I CA -0.752 60.602 61.300 0.089 0.000 1.221 7 I CB 1.792 39.818 38.000 0.043 0.000 1.366 7 I HN 0.537 nan 8.210 nan 0.000 0.467 8 Q N 4.875 124.815 119.800 0.234 0.000 2.268 8 Q HA 0.532 4.871 4.340 -0.000 0.000 0.266 8 Q C -1.539 174.691 176.000 0.384 0.000 1.006 8 Q CA -0.647 55.341 55.803 0.310 0.000 0.824 8 Q CB 3.393 32.339 28.738 0.345 0.000 1.306 8 Q HN 0.400 nan 8.270 nan 0.000 0.424 9 V N 3.141 123.268 119.914 0.356 0.000 2.581 9 V HA 0.715 4.835 4.120 -0.000 0.000 0.303 9 V C -0.914 175.453 176.094 0.456 0.000 1.041 9 V CA -0.567 61.889 62.300 0.260 0.000 0.907 9 V CB 0.797 32.763 31.823 0.239 0.000 0.994 9 V HN 0.777 nan 8.190 nan 0.000 0.442 10 Y N 0.641 120.992 120.300 0.085 0.000 2.741 10 Y HA 0.730 5.280 4.550 -0.000 0.000 0.339 10 Y C -0.616 175.233 175.900 -0.085 0.000 1.226 10 Y CA -1.167 57.005 58.100 0.119 0.000 1.072 10 Y CB 1.146 39.677 38.460 0.119 0.000 1.331 10 Y HN 0.348 nan 8.280 nan 0.000 0.453 11 S N 1.442 117.241 115.700 0.165 0.000 2.509 11 S HA 0.382 4.852 4.470 -0.000 0.000 0.297 11 S C 0.611 175.324 174.600 0.187 0.000 1.118 11 S CA -1.080 57.159 58.200 0.064 0.000 1.074 11 S CB 1.859 65.202 63.200 0.238 0.000 1.038 11 S HN 0.704 nan 8.310 nan 0.000 0.498 12 R N 0.800 121.416 120.500 0.193 0.000 2.193 12 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 12 R C -0.421 175.904 176.300 0.042 0.000 1.110 12 R CA 1.372 57.582 56.100 0.183 0.000 0.988 12 R CB -0.140 30.364 30.300 0.340 0.000 0.871 12 R HN 0.693 nan 8.270 nan 0.000 0.458 13 H N -1.782 117.412 119.070 0.207 0.000 2.895 13 H HA 0.348 4.904 4.556 -0.000 0.000 0.373 13 H C -2.431 173.007 175.328 0.183 0.000 1.174 13 H CA -1.921 54.228 56.048 0.169 0.000 1.144 13 H CB 2.013 31.860 29.762 0.142 0.000 1.793 13 H HN -0.147 nan 8.280 nan 0.000 0.551 14 P HA 0.043 nan 4.420 nan 0.000 0.258 14 P C -0.798 176.640 177.300 0.229 0.000 1.187 14 P CA 0.106 63.336 63.100 0.216 0.000 0.767 14 P CB 0.120 31.916 31.700 0.160 0.000 0.770 15 A N 3.652 126.649 122.820 0.295 0.000 2.591 15 A HA 0.044 4.364 4.320 -0.000 0.000 0.244 15 A C 0.582 178.259 177.584 0.155 0.000 1.031 15 A CA 0.798 53.016 52.037 0.300 0.000 0.767 15 A CB -0.504 18.739 19.000 0.405 0.000 0.942 15 A HN 0.513 nan 8.150 nan 0.000 0.514 16 E N 2.872 123.122 120.200 0.083 0.000 2.761 16 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 16 E C -0.752 175.845 176.600 -0.006 0.000 1.097 16 E CA -0.229 56.193 56.400 0.035 0.000 0.773 16 E CB -0.198 29.513 29.700 0.018 0.000 1.453 16 E HN 0.741 nan 8.360 nan 0.000 0.388 17 N N 2.551 121.262 118.700 0.019 0.000 2.223 17 N HA 0.072 4.812 4.740 -0.000 0.000 0.271 17 N C 0.928 176.425 175.510 -0.023 0.000 1.315 17 N CA 1.305 54.358 53.050 0.005 0.000 0.835 17 N CB 0.433 38.937 38.487 0.028 0.000 1.066 17 N HN 0.824 nan 8.380 nan 0.000 0.486 18 G N 1.839 110.609 108.800 -0.049 0.000 2.317 18 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.227 18 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.227 18 G C 0.210 175.060 174.900 -0.084 0.000 1.042 18 G CA 0.001 45.069 45.100 -0.054 0.000 0.623 18 G HN 0.586 nan 8.290 nan 0.000 0.509 19 K N 1.477 121.820 120.400 -0.096 0.000 2.185 19 K HA 0.590 4.910 4.320 -0.000 0.000 0.271 19 K C 0.768 177.253 176.600 -0.193 0.000 1.013 19 K CA 0.298 56.516 56.287 -0.115 0.000 0.943 19 K CB 0.971 33.422 32.500 -0.082 0.000 0.998 19 K HN 0.220 nan 8.250 nan 0.000 0.468 20 S N 2.261 117.843 115.700 -0.196 0.000 2.579 20 S HA 0.156 4.626 4.470 -0.000 0.000 0.275 20 S C -0.419 173.998 174.600 -0.306 0.000 1.345 20 S CA -0.324 57.714 58.200 -0.270 0.000 1.031 20 S CB 0.279 63.339 63.200 -0.232 0.000 0.892 20 S HN 0.784 nan 8.310 nan 0.000 0.529 21 N N 0.891 119.352 118.700 -0.398 0.000 3.261 21 N HA 0.369 5.109 4.740 -0.000 0.000 0.248 21 N C -2.213 173.210 175.510 -0.144 0.000 1.498 21 N CA -0.446 52.481 53.050 -0.204 0.000 0.884 21 N CB 0.708 39.116 38.487 -0.132 0.000 1.428 21 N HN 0.508 nan 8.380 nan 0.000 0.517 22 F N 0.946 121.113 119.950 0.361 0.000 2.520 22 F HA 0.525 5.052 4.527 -0.000 0.000 0.322 22 F C 0.073 175.761 175.800 -0.187 0.000 1.103 22 F CA -0.745 57.362 58.000 0.178 0.000 0.926 22 F CB 1.576 40.655 39.000 0.133 0.000 1.154 22 F HN 0.240 nan 8.300 nan 0.000 0.453 23 L N 4.575 125.511 121.223 -0.479 0.000 2.275 23 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 23 L C -0.939 175.675 176.870 -0.426 0.000 1.046 23 L CA -0.263 54.011 54.840 -0.943 0.000 0.805 23 L CB 0.448 41.668 42.059 -1.398 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.722 122.111 118.700 -0.519 0.000 2.361 24 N HA 0.466 5.206 4.740 -0.000 0.000 0.302 24 N C -1.419 173.789 175.510 -0.503 0.000 1.074 24 N CA -0.322 52.423 53.050 -0.509 0.000 0.850 24 N CB 1.832 39.748 38.487 -0.951 0.000 1.228 24 N HN 0.640 nan 8.380 nan 0.000 0.491 25 c N 3.256 121.757 118.600 -0.165 0.000 2.381 25 c HA 0.433 5.003 4.570 -0.000 0.000 0.328 25 c C -1.271 172.946 174.090 0.212 0.000 1.190 25 c CA -0.771 55.556 56.329 -0.003 0.000 1.369 25 c CB -0.928 41.596 42.510 0.023 0.000 2.029 25 c HN 0.716 nan 8.230 nan 0.000 0.448 26 Y N 6.006 126.405 120.300 0.164 0.000 2.417 26 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 26 Y C -0.279 175.753 175.900 0.220 0.000 0.961 26 Y CA -0.369 57.881 58.100 0.250 0.000 1.215 26 Y CB 0.993 39.657 38.460 0.340 0.000 1.120 26 Y HN 0.562 nan 8.280 nan 0.000 0.499 27 V N 6.382 126.246 119.914 -0.083 0.000 2.439 27 V HA 0.614 4.734 4.120 -0.000 0.000 0.282 27 V C -0.104 175.906 176.094 -0.140 0.000 1.039 27 V CA -0.086 62.160 62.300 -0.090 0.000 0.913 27 V CB 0.895 32.646 31.823 -0.120 0.000 0.983 27 V HN 0.864 nan 8.190 nan 0.000 0.460 28 S N 2.195 117.917 115.700 0.037 0.000 2.840 28 S HA 0.735 5.205 4.470 -0.000 0.000 0.307 28 S C 0.877 175.685 174.600 0.347 0.000 1.180 28 S CA -0.137 58.155 58.200 0.153 0.000 0.846 28 S CB 1.163 64.343 63.200 -0.033 0.000 1.233 28 S HN 1.988 nan 8.310 nan 0.000 0.548 29 G N 0.679 109.603 108.800 0.207 0.000 2.420 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.305 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.305 29 G C -0.066 174.942 174.900 0.180 0.000 0.971 29 G CA 1.408 46.599 45.100 0.151 0.000 0.843 29 G HN 1.244 nan 8.290 nan 0.000 0.512 30 F N -2.381 117.621 119.950 0.087 0.000 2.452 30 F HA 0.918 5.445 4.527 -0.000 0.000 0.353 30 F C 0.307 176.282 175.800 0.292 0.000 1.089 30 F CA -2.056 55.954 58.000 0.016 0.000 1.080 30 F CB 1.152 39.965 39.000 -0.311 0.000 1.399 30 F HN 0.279 nan 8.300 nan 0.000 0.492 31 H N -0.815 118.413 119.070 0.264 0.000 2.987 31 H HA 0.242 4.798 4.556 -0.000 0.000 0.285 31 H C -3.281 172.325 175.328 0.464 0.000 1.176 31 H CA -1.324 54.947 56.048 0.372 0.000 1.596 31 H CB 2.029 31.928 29.762 0.227 0.000 2.044 31 H HN 0.374 nan 8.280 nan 0.000 0.500 32 P HA 0.082 nan 4.420 nan 0.000 0.282 32 P C 0.843 178.088 177.300 -0.093 0.000 1.286 32 P CA 0.443 63.538 63.100 -0.009 0.000 0.777 32 P CB 0.612 32.321 31.700 0.015 0.000 1.184 33 S N -2.019 113.250 115.700 -0.718 0.000 2.368 33 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 33 S C 0.487 175.024 174.600 -0.105 0.000 1.030 33 S CA 0.803 58.523 58.200 -0.800 0.000 0.999 33 S CB -1.247 61.243 63.200 -1.183 0.000 0.844 33 S HN 0.396 nan 8.310 nan 0.000 0.459 34 D N 1.880 122.223 120.400 -0.095 0.000 2.583 34 D HA 0.304 4.944 4.640 -0.000 0.000 0.232 34 D C -0.159 176.175 176.300 0.055 0.000 1.128 34 D CA 0.978 54.957 54.000 -0.034 0.000 0.859 34 D CB 0.453 41.212 40.800 -0.069 0.000 1.169 34 D HN 0.444 nan 8.370 nan 0.000 0.481 35 I N 0.366 120.945 120.570 0.015 0.000 2.768 35 I HA 0.090 4.260 4.170 -0.000 0.000 0.298 35 I C -1.670 174.404 176.117 -0.072 0.000 1.672 35 I CA -0.541 60.748 61.300 -0.018 0.000 0.962 35 I CB 1.884 39.816 38.000 -0.114 0.000 1.409 35 I HN 0.179 nan 8.210 nan 0.000 0.549 36 E N 4.258 124.389 120.200 -0.116 0.000 2.256 36 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 36 E C -1.721 174.740 176.600 -0.231 0.000 0.877 36 E CA -0.731 55.589 56.400 -0.133 0.000 0.757 36 E CB 3.020 32.668 29.700 -0.086 0.000 1.183 36 E HN 0.282 nan 8.360 nan 0.000 0.418 37 V N 3.324 123.023 119.914 -0.359 0.000 2.612 37 V HA 0.320 4.440 4.120 -0.000 0.000 0.301 37 V C -0.912 174.891 176.094 -0.484 0.000 1.059 37 V CA -0.876 61.104 62.300 -0.532 0.000 0.886 37 V CB 2.067 33.303 31.823 -0.980 0.000 1.007 37 V HN 0.642 nan 8.190 nan 0.000 0.426 38 D N 3.908 124.143 120.400 -0.275 0.000 2.457 38 D HA 0.578 5.218 4.640 -0.000 0.000 0.240 38 D C -0.784 175.452 176.300 -0.108 0.000 1.041 38 D CA -0.386 53.522 54.000 -0.153 0.000 0.861 38 D CB 3.090 43.841 40.800 -0.081 0.000 1.394 38 D HN 0.297 nan 8.370 nan 0.000 0.473 39 L N 2.015 123.210 121.223 -0.048 0.000 2.272 39 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 39 L C -0.129 176.761 176.870 0.034 0.000 1.032 39 L CA -0.616 54.217 54.840 -0.012 0.000 0.810 39 L CB 0.926 42.977 42.059 -0.013 0.000 1.205 39 L HN 0.128 nan 8.230 nan 0.000 0.422 40 L N 3.751 125.009 121.223 0.058 0.000 2.344 40 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 40 L C -0.146 176.783 176.870 0.099 0.000 1.035 40 L CA -0.670 54.207 54.840 0.062 0.000 0.807 40 L CB 1.623 43.700 42.059 0.030 0.000 1.237 40 L HN 0.506 nan 8.230 nan 0.000 0.442 41 K N 2.021 122.422 120.400 0.000 0.000 2.604 41 K HA 0.280 4.600 4.320 -0.000 0.000 0.247 41 K C -0.622 175.884 176.600 -0.156 0.000 0.956 41 K CA -0.533 55.636 56.287 -0.197 0.000 0.896 41 K CB 0.653 33.105 32.500 -0.080 0.000 1.131 41 K HN 0.633 nan 8.250 nan 0.000 0.440 42 N N 3.075 121.664 118.700 -0.184 0.000 2.716 42 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 42 N C 0.586 176.065 175.510 -0.051 0.000 1.033 42 N CA 1.402 54.392 53.050 -0.100 0.000 0.727 42 N CB -0.927 37.502 38.487 -0.096 0.000 0.950 42 N HN 1.058 nan 8.380 nan 0.000 0.541 43 G N -1.467 107.312 108.800 -0.034 0.000 2.284 43 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.247 43 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.247 43 G C -0.073 174.819 174.900 -0.013 0.000 1.012 43 G CA 0.446 45.537 45.100 -0.016 0.000 0.618 43 G HN 0.525 nan 8.290 nan 0.000 0.521 44 E N 1.348 121.538 120.200 -0.017 0.000 2.227 44 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 44 E C 0.885 177.488 176.600 0.005 0.000 1.015 44 E CA -0.753 55.643 56.400 -0.007 0.000 0.823 44 E CB 0.589 30.285 29.700 -0.008 0.000 1.081 44 E HN 0.616 nan 8.360 nan 0.000 0.396 45 R N 3.160 123.664 120.500 0.005 0.000 2.623 45 R HA 0.130 4.470 4.340 -0.000 0.000 0.271 45 R C -0.347 175.968 176.300 0.025 0.000 1.043 45 R CA -0.094 56.013 56.100 0.011 0.000 1.083 45 R CB 0.256 30.556 30.300 0.001 0.000 0.974 45 R HN 0.406 nan 8.270 nan 0.000 0.436 46 I N 3.652 124.245 120.570 0.037 0.000 2.396 46 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 46 I C 1.299 177.434 176.117 0.030 0.000 1.056 46 I CA -0.145 61.183 61.300 0.047 0.000 1.365 46 I CB 1.390 39.428 38.000 0.064 0.000 1.407 46 I HN 0.808 nan 8.210 nan 0.000 0.509 47 E N 4.298 124.513 120.200 0.025 0.000 2.077 47 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 47 E C 0.429 177.037 176.600 0.012 0.000 0.989 47 E CA 1.306 57.716 56.400 0.017 0.000 0.800 47 E CB 0.029 29.738 29.700 0.014 0.000 0.746 47 E HN 0.317 nan 8.360 nan 0.000 0.452 48 K N 1.123 121.527 120.400 0.006 0.000 2.360 48 K HA 0.152 4.472 4.320 -0.000 0.000 0.235 48 K C -0.744 175.835 176.600 -0.035 0.000 1.077 48 K CA -0.316 55.964 56.287 -0.012 0.000 1.035 48 K CB 0.984 33.476 32.500 -0.013 0.000 1.623 48 K HN -0.043 nan 8.250 nan 0.000 0.462 49 V N -1.211 118.683 119.914 -0.032 0.000 2.864 49 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 49 V C -0.513 175.503 176.094 -0.129 0.000 1.073 49 V CA -0.675 61.584 62.300 -0.069 0.000 0.956 49 V CB 2.074 33.916 31.823 0.032 0.000 1.023 49 V HN 0.495 nan 8.190 nan 0.000 0.435 50 E N 2.076 122.060 120.200 -0.360 0.000 2.359 50 E HA 0.716 5.066 4.350 -0.000 0.000 0.266 50 E C -1.455 174.905 176.600 -0.399 0.000 0.920 50 E CA -0.768 55.356 56.400 -0.459 0.000 0.788 50 E CB 2.362 31.717 29.700 -0.574 0.000 1.279 50 E HN 1.110 nan 8.360 nan 0.000 0.438 51 H N -2.128 116.815 119.070 -0.211 0.000 2.960 51 H HA 0.540 5.096 4.556 -0.000 0.000 0.338 51 H C -0.649 174.694 175.328 0.026 0.000 1.261 51 H CA -0.976 54.963 56.048 -0.182 0.000 1.136 51 H CB 0.723 29.804 29.762 -1.135 0.000 1.875 51 H HN 0.456 nan 8.280 nan 0.000 0.550 52 S N -0.324 115.517 115.700 0.235 0.000 2.671 52 S HA 0.253 4.723 4.470 -0.000 0.000 0.272 52 S C -0.328 174.403 174.600 0.219 0.000 1.174 52 S CA -0.839 57.457 58.200 0.159 0.000 1.004 52 S CB 0.504 63.773 63.200 0.114 0.000 1.077 52 S HN 0.675 nan 8.310 nan 0.000 0.553 53 D N 0.515 120.982 120.400 0.112 0.000 2.341 53 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 53 D C 0.224 176.548 176.300 0.040 0.000 1.106 53 D CA -0.280 53.773 54.000 0.088 0.000 0.905 53 D CB 0.579 41.401 40.800 0.038 0.000 1.202 53 D HN 0.409 nan 8.370 nan 0.000 0.426 54 L N 1.100 122.337 121.223 0.024 0.000 2.483 54 L HA 0.079 4.419 4.340 -0.000 0.000 0.275 54 L C 0.600 177.410 176.870 -0.100 0.000 1.220 54 L CA 0.876 55.707 54.840 -0.014 0.000 0.833 54 L CB 0.864 42.942 42.059 0.030 0.000 1.102 54 L HN 0.345 nan 8.230 nan 0.000 0.490 55 S N 1.730 117.266 115.700 -0.274 0.000 2.643 55 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 55 S C -1.338 172.933 174.600 -0.548 0.000 1.166 55 S CA -0.613 57.267 58.200 -0.535 0.000 0.815 55 S CB 1.463 64.149 63.200 -0.856 0.000 1.139 55 S HN 0.446 nan 8.310 nan 0.000 0.472 56 F N -0.261 119.426 119.950 -0.438 0.000 2.626 56 F HA 0.868 5.395 4.527 -0.000 0.000 0.311 56 F C -0.100 175.711 175.800 0.019 0.000 1.088 56 F CA -0.870 56.960 58.000 -0.283 0.000 0.949 56 F CB 0.987 39.686 39.000 -0.501 0.000 1.322 56 F HN 0.402 nan 8.300 nan 0.000 0.461 57 S N 0.649 116.552 115.700 0.338 0.000 2.671 57 S HA 0.247 4.717 4.470 -0.000 0.000 0.272 57 S C 1.065 175.669 174.600 0.007 0.000 1.174 57 S CA -0.714 57.589 58.200 0.170 0.000 1.004 57 S CB 1.278 64.544 63.200 0.111 0.000 1.077 57 S HN 0.831 nan 8.310 nan 0.000 0.553 58 K N 1.096 121.414 120.400 -0.136 0.000 2.097 58 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 58 K C 0.978 177.279 176.600 -0.498 0.000 1.049 58 K CA 1.700 57.785 56.287 -0.338 0.000 0.933 58 K CB -0.381 31.985 32.500 -0.223 0.000 0.717 58 K HN 0.705 nan 8.250 nan 0.000 0.442 59 D N -1.046 119.214 120.400 -0.233 0.000 2.371 59 D HA -0.182 4.458 4.640 -0.000 0.000 0.234 59 D C -0.216 176.074 176.300 -0.017 0.000 1.049 59 D CA 0.414 54.339 54.000 -0.125 0.000 0.907 59 D CB -0.559 40.228 40.800 -0.021 0.000 0.891 59 D HN 0.507 nan 8.370 nan 0.000 0.531 60 W N 0.439 121.698 121.300 -0.067 0.000 2.046 60 W HA -0.260 4.400 4.660 -0.000 0.000 0.263 60 W C 0.164 176.458 176.519 -0.374 0.000 1.048 60 W CA 0.458 57.629 57.345 -0.290 0.000 0.474 60 W CB -2.561 26.693 29.460 -0.342 0.000 2.069 60 W HN 0.115 nan 8.180 nan 0.000 1.264 61 S N 0.382 116.066 115.700 -0.027 0.000 2.565 61 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 61 S C -0.164 174.315 174.600 -0.202 0.000 1.309 61 S CA -0.797 57.358 58.200 -0.076 0.000 1.043 61 S CB 0.989 64.205 63.200 0.026 0.000 0.939 61 S HN 0.058 nan 8.310 nan 0.000 0.504 62 F N 1.367 121.152 119.950 -0.274 0.000 2.378 62 F HA 0.554 5.081 4.527 -0.000 0.000 0.319 62 F C 0.305 175.901 175.800 -0.339 0.000 1.155 62 F CA -0.495 57.261 58.000 -0.406 0.000 1.157 62 F CB 0.550 39.093 39.000 -0.762 0.000 1.252 62 F HN 0.767 nan 8.300 nan 0.000 0.550 63 Y N -0.626 119.708 120.300 0.057 0.000 2.581 63 Y HA 0.814 5.364 4.550 -0.000 0.000 0.337 63 Y C -2.015 173.962 175.900 0.129 0.000 1.108 63 Y CA -1.761 56.379 58.100 0.067 0.000 1.033 63 Y CB 1.174 39.636 38.460 0.003 0.000 1.318 63 Y HN 0.573 nan 8.280 nan 0.000 0.459 64 L N 2.893 124.267 121.223 0.253 0.000 2.518 64 L HA 0.566 4.906 4.340 -0.000 0.000 0.257 64 L C -1.983 175.049 176.870 0.269 0.000 0.980 64 L CA -1.183 53.805 54.840 0.247 0.000 0.837 64 L CB 2.749 44.960 42.059 0.253 0.000 1.410 64 L HN 0.809 nan 8.230 nan 0.000 0.410 65 L N 2.431 123.851 121.223 0.328 0.000 2.377 65 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 65 L C -1.529 175.530 176.870 0.314 0.000 0.991 65 L CA 0.045 55.114 54.840 0.381 0.000 0.851 65 L CB 0.972 43.225 42.059 0.323 0.000 1.218 65 L HN 0.284 nan 8.230 nan 0.000 0.420 66 Y N 5.036 125.495 120.300 0.266 0.000 2.352 66 Y HA 0.643 5.193 4.550 -0.000 0.000 0.326 66 Y C -0.367 175.727 175.900 0.323 0.000 1.166 66 Y CA 0.193 58.474 58.100 0.302 0.000 1.182 66 Y CB 1.411 39.951 38.460 0.134 0.000 1.216 66 Y HN 0.611 nan 8.280 nan 0.000 0.474 67 Y N -1.186 119.180 120.300 0.109 0.000 2.656 67 Y HA 0.732 5.282 4.550 -0.000 0.000 0.334 67 Y C -1.080 174.846 175.900 0.043 0.000 1.179 67 Y CA -1.719 56.387 58.100 0.009 0.000 1.050 67 Y CB 1.452 39.891 38.460 -0.035 0.000 1.308 67 Y HN 0.549 nan 8.280 nan 0.000 0.456 68 T N 0.594 115.162 114.554 0.023 0.000 2.886 68 T HA 0.384 4.734 4.350 -0.000 0.000 0.330 68 T C -1.732 173.046 174.700 0.130 0.000 1.488 68 T CA -0.570 61.531 62.100 0.002 0.000 1.054 68 T CB 1.385 70.212 68.868 -0.069 0.000 1.348 68 T HN 1.085 nan 8.240 nan 0.000 0.489 69 E N 2.939 123.198 120.200 0.098 0.000 2.373 69 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 69 E C -0.705 175.896 176.600 0.002 0.000 1.032 69 E CA -0.180 56.114 56.400 -0.178 0.000 0.889 69 E CB 0.244 29.797 29.700 -0.244 0.000 0.984 69 E HN 0.547 nan 8.360 nan 0.000 0.425 70 F N 0.076 119.801 119.950 -0.374 0.000 2.773 70 F HA 0.626 5.153 4.527 -0.000 0.000 0.314 70 F C -1.602 174.040 175.800 -0.263 0.000 1.160 70 F CA -1.218 56.599 58.000 -0.306 0.000 0.920 70 F CB 1.025 39.728 39.000 -0.494 0.000 1.323 70 F HN 0.230 nan 8.300 nan 0.000 0.457 71 T N 3.751 117.975 114.554 -0.550 0.000 2.930 71 T HA 0.460 4.810 4.350 -0.000 0.000 0.313 71 T C -2.906 171.567 174.700 -0.378 0.000 1.019 71 T CA -1.042 60.727 62.100 -0.552 0.000 1.004 71 T CB 1.478 70.207 68.868 -0.231 0.000 0.987 71 T HN 0.558 nan 8.240 nan 0.000 0.456 72 P HA 0.268 nan 4.420 nan 0.000 0.269 72 P C -0.561 176.798 177.300 0.097 0.000 1.215 72 P CA -0.086 63.027 63.100 0.021 0.000 0.780 72 P CB 0.585 32.355 31.700 0.117 0.000 0.898 73 T N -2.186 112.488 114.554 0.200 0.000 3.295 73 T HA 0.161 4.511 4.350 -0.000 0.000 0.331 73 T C 0.856 175.628 174.700 0.119 0.000 1.142 73 T CA -0.769 61.401 62.100 0.117 0.000 1.078 73 T CB 1.093 70.015 68.868 0.089 0.000 1.150 73 T HN 0.241 nan 8.240 nan 0.000 0.465 74 E N 2.075 122.321 120.200 0.076 0.000 2.277 74 E HA -0.320 4.030 4.350 -0.000 0.000 0.216 74 E C 2.322 178.951 176.600 0.048 0.000 1.068 74 E CA 2.644 59.076 56.400 0.054 0.000 0.866 74 E CB -0.523 29.195 29.700 0.030 0.000 0.749 74 E HN 0.947 nan 8.360 nan 0.000 0.465 75 K N 1.323 121.750 120.400 0.044 0.000 2.044 75 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 75 K C 0.902 177.514 176.600 0.021 0.000 1.049 75 K CA 1.311 57.614 56.287 0.025 0.000 0.945 75 K CB -0.664 31.844 32.500 0.014 0.000 0.724 75 K HN 0.120 nan 8.250 nan 0.000 0.440 76 D N 1.443 121.860 120.400 0.029 0.000 2.425 76 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 76 D C -0.053 176.241 176.300 -0.009 0.000 1.147 76 D CA 0.217 54.192 54.000 -0.041 0.000 0.879 76 D CB 0.831 41.593 40.800 -0.063 0.000 1.179 76 D HN 0.678 nan 8.370 nan 0.000 0.456 77 E N 1.376 121.510 120.200 -0.111 0.000 2.210 77 E HA 0.441 4.791 4.350 -0.000 0.000 0.266 77 E C -1.112 175.427 176.600 -0.101 0.000 0.883 77 E CA -0.881 55.538 56.400 0.031 0.000 0.761 77 E CB 1.042 30.769 29.700 0.045 0.000 1.156 77 E HN 0.305 nan 8.360 nan 0.000 0.412 78 Y N 1.470 121.948 120.300 0.297 0.000 2.596 78 Y HA 0.810 5.359 4.550 -0.000 0.000 0.326 78 Y C 0.282 176.288 175.900 0.177 0.000 1.167 78 Y CA -0.514 57.706 58.100 0.199 0.000 1.246 78 Y CB 2.138 40.681 38.460 0.138 0.000 1.347 78 Y HN 0.847 nan 8.280 nan 0.000 0.515 79 A N -0.398 122.576 122.820 0.257 0.000 2.567 79 A HA 0.509 4.829 4.320 -0.000 0.000 0.291 79 A C -2.048 175.587 177.584 0.084 0.000 1.048 79 A CA -0.784 51.352 52.037 0.164 0.000 0.661 79 A CB 0.652 19.720 19.000 0.112 0.000 1.288 79 A HN 0.800 nan 8.150 nan 0.000 0.424 80 c N 1.216 119.849 118.600 0.054 0.000 2.298 80 c HA 0.779 5.349 4.570 -0.000 0.000 0.323 80 c C 0.315 174.389 174.090 -0.026 0.000 1.284 80 c CA -0.383 55.944 56.329 -0.005 0.000 1.577 80 c CB -0.271 42.236 42.510 -0.006 0.000 2.249 80 c HN 0.836 nan 8.230 nan 0.000 0.497 81 R N 4.658 125.123 120.500 -0.059 0.000 2.294 81 R HA 0.757 5.096 4.340 -0.000 0.000 0.319 81 R C -1.447 174.783 176.300 -0.118 0.000 0.984 81 R CA -0.266 55.794 56.100 -0.067 0.000 0.861 81 R CB 1.042 31.310 30.300 -0.054 0.000 1.104 81 R HN 0.651 nan 8.270 nan 0.000 0.451 82 V N 4.265 124.117 119.914 -0.105 0.000 2.709 82 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 82 V C -0.722 175.314 176.094 -0.097 0.000 1.062 82 V CA -1.040 61.174 62.300 -0.142 0.000 0.901 82 V CB 2.006 33.731 31.823 -0.163 0.000 1.003 82 V HN 0.761 nan 8.190 nan 0.000 0.425 83 N N 2.399 121.040 118.700 -0.099 0.000 2.296 83 N HA 0.481 5.221 4.740 -0.000 0.000 0.294 83 N C -1.612 173.896 175.510 -0.003 0.000 1.033 83 N CA -0.338 52.684 53.050 -0.046 0.000 0.839 83 N CB 1.921 40.378 38.487 -0.050 0.000 1.395 83 N HN 0.965 nan 8.380 nan 0.000 0.479 84 H N 2.058 121.074 119.070 -0.091 0.000 3.016 84 H HA 0.169 4.725 4.556 -0.000 0.000 0.362 84 H C 0.123 175.440 175.328 -0.018 0.000 1.233 84 H CA -0.433 55.573 56.048 -0.070 0.000 1.124 84 H CB 1.979 31.683 29.762 -0.098 0.000 1.850 84 H HN 0.242 nan 8.280 nan 0.000 0.549 85 V N 3.068 122.648 119.914 -0.556 0.000 2.568 85 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 85 V C 2.031 178.102 176.094 -0.038 0.000 1.072 85 V CA 2.991 65.128 62.300 -0.273 0.000 1.084 85 V CB -0.606 31.029 31.823 -0.314 0.000 0.676 85 V HN 0.894 nan 8.190 nan 0.000 0.469 86 T N -1.334 113.335 114.554 0.192 0.000 3.148 86 T HA 0.228 4.578 4.350 -0.000 0.000 0.253 86 T C 0.082 174.874 174.700 0.153 0.000 1.134 86 T CA 0.336 62.574 62.100 0.231 0.000 1.051 86 T CB -0.461 68.609 68.868 0.337 0.000 0.959 86 T HN 0.445 nan 8.240 nan 0.000 0.525 87 L N -1.012 120.283 121.223 0.120 0.000 2.410 87 L HA 0.753 5.093 4.340 -0.000 0.000 0.270 87 L C 1.060 177.951 176.870 0.035 0.000 0.983 87 L CA -0.838 54.045 54.840 0.070 0.000 0.822 87 L CB 1.332 43.431 42.059 0.066 0.000 1.285 87 L HN -0.014 nan 8.230 nan 0.000 0.409 88 S N 1.192 116.908 115.700 0.026 0.000 2.368 88 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 88 S C 0.525 175.129 174.600 0.007 0.000 1.029 88 S CA 0.683 58.891 58.200 0.014 0.000 0.988 88 S CB -0.440 62.769 63.200 0.014 0.000 0.838 88 S HN 0.788 nan 8.310 nan 0.000 0.462 89 Q N 1.587 121.392 119.800 0.009 0.000 2.375 89 Q HA 0.433 4.773 4.340 -0.000 0.000 0.271 89 Q C -2.973 173.027 176.000 -0.000 0.000 1.074 89 Q CA -2.813 52.991 55.803 0.002 0.000 0.808 89 Q CB 2.114 30.854 28.738 0.003 0.000 1.327 89 Q HN 0.184 nan 8.270 nan 0.000 0.441 90 P HA -0.086 nan 4.420 nan 0.000 0.257 90 P C -0.663 176.628 177.300 -0.015 0.000 1.227 90 P CA 0.345 63.434 63.100 -0.018 0.000 0.981 90 P CB 0.141 31.825 31.700 -0.027 0.000 1.044 91 K N 4.604 124.996 120.400 -0.012 0.000 2.489 91 K HA 0.144 4.464 4.320 -0.000 0.000 0.278 91 K C 0.465 177.058 176.600 -0.011 0.000 1.000 91 K CA -0.271 56.013 56.287 -0.006 0.000 1.012 91 K CB 0.136 32.635 32.500 -0.001 0.000 0.903 91 K HN 0.524 nan 8.250 nan 0.000 0.485 92 I N 1.213 121.784 120.570 0.003 0.000 2.545 92 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 92 I C -1.302 174.832 176.117 0.029 0.000 1.040 92 I CA -1.050 60.255 61.300 0.009 0.000 1.068 92 I CB 2.108 40.115 38.000 0.010 0.000 1.251 92 I HN 0.184 nan 8.210 nan 0.000 0.424 93 V N 6.441 126.381 119.914 0.044 0.000 2.407 93 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 93 V C 0.141 176.300 176.094 0.108 0.000 1.018 93 V CA -0.796 61.547 62.300 0.072 0.000 0.842 93 V CB 1.435 33.306 31.823 0.081 0.000 0.996 93 V HN 0.716 nan 8.190 nan 0.000 0.426 94 K N 2.589 123.057 120.400 0.112 0.000 2.276 94 K HA 0.162 4.482 4.320 -0.000 0.000 0.259 94 K C -0.501 176.241 176.600 0.236 0.000 1.001 94 K CA -0.358 56.023 56.287 0.156 0.000 0.927 94 K CB 1.142 33.705 32.500 0.105 0.000 0.969 94 K HN 0.681 nan 8.250 nan 0.000 0.490 95 W N 1.852 123.210 121.300 0.095 0.000 2.417 95 W HA 0.236 4.896 4.660 -0.000 0.000 0.317 95 W C -1.016 175.573 176.519 0.117 0.000 1.121 95 W CA -0.759 56.651 57.345 0.108 0.000 1.208 95 W CB 0.862 30.393 29.460 0.118 0.000 1.253 95 W HN 0.667 nan 8.180 nan 0.000 0.533 96 D N 4.193 124.284 120.400 -0.516 0.000 2.469 96 D HA 0.244 4.884 4.640 -0.000 0.000 0.251 96 D C 0.882 176.755 176.300 -0.712 0.000 1.173 96 D CA -0.502 53.146 54.000 -0.585 0.000 0.882 96 D CB 1.113 41.790 40.800 -0.205 0.000 1.129 96 D HN 0.526 nan 8.370 nan 0.000 0.549 97 R N 2.031 121.931 120.500 -1.000 0.000 2.388 97 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 97 R C -0.182 176.046 176.300 -0.119 0.000 1.156 97 R CA 1.091 56.913 56.100 -0.464 0.000 1.036 97 R CB -0.284 29.793 30.300 -0.371 0.000 0.847 97 R HN 0.405 nan 8.270 nan 0.000 0.483 98 D N -1.104 119.216 120.400 -0.135 0.000 2.469 98 D HA 0.221 4.861 4.640 -0.000 0.000 0.213 98 D C 0.540 176.833 176.300 -0.011 0.000 1.135 98 D CA 0.651 54.624 54.000 -0.045 0.000 0.834 98 D CB 1.124 41.891 40.800 -0.054 0.000 1.009 98 D HN 0.245 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.601 119.600 0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.324 55.300 0.041 0.000 0.988 99 M CB 0.000 32.611 32.600 0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411