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 3ciq_1_H DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNXXXIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0.000 176.319 176.300 0.031 0.000 1.140 0 M CA 0.000 55.371 55.300 0.119 0.000 0.988 0 M CB 0.000 32.657 32.600 0.095 0.000 1.302 1 I N 1.384 121.979 120.570 0.042 0.000 2.651 1 I HA 0.237 4.407 4.170 -0.000 0.000 0.277 1 I C -1.227 174.841 176.117 -0.082 0.000 1.290 1 I CA -0.188 61.030 61.300 -0.137 0.000 1.120 1 I CB 1.120 38.874 38.000 -0.408 0.000 1.373 1 I HN -0.035 nan 8.210 nan 0.000 0.452 2 Q N 6.585 126.401 119.800 0.027 0.000 2.307 2 Q HA 0.416 4.756 4.340 -0.000 0.000 0.259 2 Q C -0.871 175.191 176.000 0.104 0.000 0.998 2 Q CA 0.439 56.318 55.803 0.127 0.000 0.923 2 Q CB 0.783 29.572 28.738 0.086 0.000 1.196 2 Q HN 0.595 nan 8.270 nan 0.000 0.416 3 R N 1.529 122.150 120.500 0.201 0.000 2.673 3 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 3 R C -0.872 175.539 176.300 0.185 0.000 0.991 3 R CA -0.532 55.683 56.100 0.192 0.000 0.896 3 R CB 1.716 32.172 30.300 0.260 0.000 1.201 3 R HN 0.620 nan 8.270 nan 0.000 0.457 4 T N 4.167 118.793 114.554 0.119 0.000 2.888 4 T HA 0.239 4.589 4.350 -0.000 0.000 0.301 4 T C -2.009 172.704 174.700 0.021 0.000 1.001 4 T CA -1.124 61.017 62.100 0.068 0.000 1.147 4 T CB 0.604 69.514 68.868 0.070 0.000 0.931 4 T HN 0.380 nan 8.240 nan 0.000 0.541 5 P HA 0.286 nan 4.420 nan 0.000 0.271 5 P C -0.782 176.503 177.300 -0.026 0.000 1.218 5 P CA -0.378 62.675 63.100 -0.079 0.000 0.780 5 P CB 0.661 32.315 31.700 -0.077 0.000 0.901 6 K N 1.974 122.349 120.400 -0.042 0.000 2.130 6 K HA 0.590 4.910 4.320 -0.000 0.000 0.268 6 K C -0.184 176.448 176.600 0.053 0.000 0.983 6 K CA -0.617 55.678 56.287 0.014 0.000 0.893 6 K CB 0.864 33.373 32.500 0.016 0.000 1.066 6 K HN 0.419 nan 8.250 nan 0.000 0.450 7 I N 2.632 123.256 120.570 0.090 0.000 2.498 7 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 7 I C -0.771 175.451 176.117 0.176 0.000 1.032 7 I CA -0.949 60.428 61.300 0.129 0.000 1.073 7 I CB 1.889 39.947 38.000 0.096 0.000 1.251 7 I HN 0.296 nan 8.210 nan 0.000 0.426 8 Q N 6.009 125.963 119.800 0.257 0.000 2.333 8 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 8 Q C -0.985 175.205 176.000 0.315 0.000 1.007 8 Q CA -0.739 55.245 55.803 0.303 0.000 0.810 8 Q CB 2.890 31.845 28.738 0.362 0.000 1.264 8 Q HN 0.404 nan 8.270 nan 0.000 0.452 9 V N 4.521 124.619 119.914 0.307 0.000 2.378 9 V HA 0.583 4.703 4.120 -0.000 0.000 0.288 9 V C -0.905 175.435 176.094 0.410 0.000 1.016 9 V CA -0.836 61.609 62.300 0.242 0.000 0.840 9 V CB 0.143 32.102 31.823 0.227 0.000 0.994 9 V HN 0.731 nan 8.190 nan 0.000 0.431 10 Y N 1.849 122.245 120.300 0.160 0.000 2.638 10 Y HA 0.815 5.365 4.550 -0.000 0.000 0.335 10 Y C -0.133 175.778 175.900 0.018 0.000 1.155 10 Y CA -1.275 56.950 58.100 0.208 0.000 1.046 10 Y CB 1.250 39.812 38.460 0.170 0.000 1.303 10 Y HN 0.527 nan 8.280 nan 0.000 0.460 11 S N 0.989 116.833 115.700 0.241 0.000 2.585 11 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 11 S C 0.788 175.503 174.600 0.191 0.000 1.241 11 S CA -0.551 57.705 58.200 0.093 0.000 1.041 11 S CB 2.063 65.387 63.200 0.206 0.000 0.987 11 S HN 0.952 nan 8.310 nan 0.000 0.512 12 R N 1.291 121.842 120.500 0.084 0.000 2.082 12 R HA 0.066 4.406 4.340 -0.000 0.000 0.234 12 R C -0.332 175.811 176.300 -0.263 0.000 1.136 12 R CA 1.497 57.528 56.100 -0.114 0.000 0.935 12 R CB -0.448 29.744 30.300 -0.181 0.000 0.842 12 R HN 0.710 nan 8.270 nan 0.000 0.430 13 F N 0.564 120.602 119.950 0.147 0.000 2.497 13 F HA 0.447 4.974 4.527 0.000 0.000 0.331 13 F C -1.688 174.198 175.800 0.144 0.000 1.060 13 F CA -2.942 55.128 58.000 0.116 0.000 0.989 13 F CB 0.870 39.919 39.000 0.081 0.000 1.245 13 F HN 0.032 nan 8.300 nan 0.000 0.486 14 P HA 0.002 nan 4.420 nan 0.000 0.265 14 P C -0.918 176.531 177.300 0.248 0.000 1.187 14 P CA -0.173 63.077 63.100 0.249 0.000 0.766 14 P CB 0.310 32.117 31.700 0.179 0.000 0.820 15 A N 3.559 126.551 122.820 0.286 0.000 2.537 15 A HA 0.059 4.379 4.320 -0.000 0.000 0.260 15 A C 0.468 178.154 177.584 0.169 0.000 1.082 15 A CA 0.415 52.639 52.037 0.310 0.000 0.765 15 A CB -0.560 18.667 19.000 0.379 0.000 1.019 15 A HN 0.412 nan 8.150 nan 0.000 0.507 16 E N 2.653 122.916 120.200 0.106 0.000 2.185 16 E HA 0.157 4.507 4.350 -0.000 0.000 0.261 16 E C -0.941 175.672 176.600 0.022 0.000 0.879 16 E CA -0.724 55.702 56.400 0.043 0.000 0.756 16 E CB 1.128 30.828 29.700 0.000 0.000 1.152 16 E HN 0.626 nan 8.360 nan 0.000 0.416 17 N N 1.297 120.022 118.700 0.041 0.000 2.416 17 N HA 0.126 4.866 4.740 -0.000 0.000 0.271 17 N C 1.071 176.588 175.510 0.011 0.000 1.245 17 N CA 0.867 53.941 53.050 0.041 0.000 0.940 17 N CB 0.914 39.432 38.487 0.051 0.000 1.175 17 N HN 0.849 nan 8.380 nan 0.000 0.483 18 G N 1.845 110.643 108.800 -0.004 0.000 2.232 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 18 G C 0.154 175.024 174.900 -0.050 0.000 0.996 18 G CA -0.234 44.855 45.100 -0.018 0.000 0.626 18 G HN 0.493 nan 8.290 nan 0.000 0.509 19 K N 0.717 121.073 120.400 -0.073 0.000 2.118 19 K HA 0.636 4.956 4.320 -0.000 0.000 0.254 19 K C 0.110 176.608 176.600 -0.171 0.000 0.961 19 K CA -0.233 55.993 56.287 -0.101 0.000 0.876 19 K CB 1.748 34.197 32.500 -0.086 0.000 1.077 19 K HN 0.110 nan 8.250 nan 0.000 0.440 20 S N 1.295 116.895 115.700 -0.168 0.000 2.576 20 S HA 0.180 4.650 4.470 -0.000 0.000 0.276 20 S C -0.375 174.100 174.600 -0.207 0.000 1.339 20 S CA -0.265 57.806 58.200 -0.215 0.000 1.039 20 S CB 0.207 63.321 63.200 -0.144 0.000 0.902 20 S HN 0.615 nan 8.310 nan 0.000 0.516 21 N N 1.168 119.687 118.700 -0.302 0.000 3.277 21 N HA 0.483 5.223 4.740 -0.000 0.000 0.278 21 N C -2.113 173.388 175.510 -0.016 0.000 1.544 21 N CA -0.502 52.505 53.050 -0.073 0.000 0.869 21 N CB 0.816 39.154 38.487 -0.248 0.000 1.584 21 N HN 0.494 nan 8.380 nan 0.000 0.564 22 F N 0.624 120.710 119.950 0.226 0.000 2.551 22 F HA 0.557 5.084 4.527 -0.000 0.000 0.316 22 F C -0.171 175.740 175.800 0.185 0.000 1.089 22 F CA -0.750 57.401 58.000 0.252 0.000 0.915 22 F CB 1.639 40.707 39.000 0.114 0.000 1.186 22 F HN 0.216 nan 8.300 nan 0.000 0.456 23 L N 4.302 125.571 121.223 0.078 0.000 2.296 23 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 23 L C -0.910 175.842 176.870 -0.197 0.000 1.023 23 L CA -0.311 54.310 54.840 -0.364 0.000 0.812 23 L CB 0.663 42.103 42.059 -1.031 0.000 1.223 23 L HN 0.444 nan 8.230 nan 0.000 0.421 24 N N 3.583 122.088 118.700 -0.325 0.000 2.430 24 N HA 0.381 5.121 4.740 -0.000 0.000 0.292 24 N C -1.341 174.014 175.510 -0.259 0.000 1.051 24 N CA -0.286 52.570 53.050 -0.325 0.000 0.917 24 N CB 1.876 39.898 38.487 -0.774 0.000 1.164 24 N HN 0.603 nan 8.380 nan 0.000 0.484 25 c N 3.929 122.517 118.600 -0.020 0.000 2.356 25 c HA 0.387 4.957 4.570 -0.000 0.000 0.324 25 c C -0.822 173.399 174.090 0.220 0.000 1.167 25 c CA -0.820 55.559 56.329 0.083 0.000 1.420 25 c CB -1.298 41.260 42.510 0.079 0.000 2.036 25 c HN 0.706 nan 8.230 nan 0.000 0.435 26 Y N 5.743 126.119 120.300 0.127 0.000 2.341 26 Y HA 0.639 5.189 4.550 -0.000 0.000 0.340 26 Y C -0.386 175.617 175.900 0.171 0.000 0.997 26 Y CA -0.098 58.117 58.100 0.191 0.000 1.149 26 Y CB 0.968 39.566 38.460 0.230 0.000 1.171 26 Y HN 0.532 nan 8.280 nan 0.000 0.494 27 V N 5.775 125.612 119.914 -0.128 0.000 2.495 27 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 27 V C -0.763 175.180 176.094 -0.252 0.000 1.031 27 V CA -0.636 61.630 62.300 -0.056 0.000 0.871 27 V CB 1.554 33.443 31.823 0.110 0.000 0.988 27 V HN 0.819 nan 8.190 nan 0.000 0.432 28 S N 2.362 117.896 115.700 -0.277 0.000 2.540 28 S HA 0.998 5.468 4.470 -0.000 0.000 0.275 28 S C -0.293 173.851 174.600 -0.760 0.000 1.123 28 S CA -0.001 57.857 58.200 -0.571 0.000 0.907 28 S CB 2.264 65.305 63.200 -0.266 0.000 1.081 28 S HN 1.415 nan 8.310 nan 0.000 0.476 29 G N 0.908 108.835 108.800 -1.454 0.000 2.510 29 G HA2 0.607 4.567 3.960 -0.000 0.000 0.277 29 G HA3 0.607 4.567 3.960 -0.000 0.000 0.277 29 G C -2.122 172.210 174.900 -0.946 0.000 1.223 29 G CA -0.736 43.808 45.100 -0.928 0.000 0.887 29 G HN 0.602 nan 8.290 nan 0.000 0.485 30 F N 0.888 120.846 119.950 0.014 0.000 2.551 30 F HA 0.581 5.108 4.527 0.000 0.000 0.316 30 F C 0.057 176.115 175.800 0.430 0.000 1.089 30 F CA -0.462 57.633 58.000 0.158 0.000 0.915 30 F CB 1.646 40.658 39.000 0.019 0.000 1.186 30 F HN 0.515 nan 8.300 nan 0.000 0.456 31 H N 1.578 121.050 119.070 0.669 0.000 3.074 31 H HA -0.103 4.453 4.556 -0.000 0.000 0.321 31 H C -2.202 173.242 175.328 0.194 0.000 0.981 31 H CA 0.056 56.303 56.048 0.332 0.000 1.019 31 H CB -0.657 29.246 29.762 0.235 0.000 1.593 31 H HN 0.400 nan 8.280 nan 0.000 0.355 32 P HA -0.188 nan 4.420 nan 0.000 0.214 32 P C 0.638 177.785 177.300 -0.256 0.000 1.163 32 P CA 1.932 64.628 63.100 -0.674 0.000 0.883 32 P CB -0.043 31.172 31.700 -0.808 0.000 0.788 33 S N 0.229 115.767 115.700 -0.270 0.000 3.254 33 S HA -0.221 4.249 4.470 -0.000 0.000 0.327 33 S C -0.240 174.242 174.600 -0.197 0.000 0.892 33 S CA 0.748 58.807 58.200 -0.235 0.000 1.357 33 S CB -2.711 60.367 63.200 -0.203 0.000 1.022 33 S HN 0.371 nan 8.310 nan 0.000 0.524 34 D N -1.574 118.716 120.400 -0.183 0.000 2.870 34 D HA -0.197 4.443 4.640 -0.000 0.000 0.228 34 D C 0.144 176.379 176.300 -0.110 0.000 1.147 34 D CA 1.397 55.314 54.000 -0.138 0.000 0.757 34 D CB -1.641 39.083 40.800 -0.127 0.000 1.091 34 D HN 1.033 nan 8.370 nan 0.000 0.429 35 I N 0.592 121.103 120.570 -0.099 0.000 2.683 35 I HA -0.046 4.124 4.170 -0.000 0.000 0.286 35 I C 0.484 176.571 176.117 -0.050 0.000 1.175 35 I CA 0.447 61.729 61.300 -0.029 0.000 1.429 35 I CB 0.404 38.418 38.000 0.023 0.000 1.371 35 I HN -0.040 nan 8.210 nan 0.000 0.569 36 E N 6.625 126.795 120.200 -0.050 0.000 2.081 36 E HA 0.347 4.697 4.350 -0.000 0.000 0.276 36 E C -1.207 175.297 176.600 -0.159 0.000 0.950 36 E CA -0.560 55.784 56.400 -0.094 0.000 0.776 36 E CB 1.692 31.351 29.700 -0.069 0.000 1.094 36 E HN 0.357 nan 8.360 nan 0.000 0.402 37 V N 4.067 123.779 119.914 -0.336 0.000 2.448 37 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 37 V C -0.248 175.538 176.094 -0.513 0.000 1.025 37 V CA -0.781 61.196 62.300 -0.538 0.000 0.859 37 V CB 1.796 32.991 31.823 -1.047 0.000 0.988 37 V HN 0.621 nan 8.190 nan 0.000 0.431 38 D N 3.829 124.051 120.400 -0.297 0.000 2.575 38 D HA 0.582 5.222 4.640 -0.000 0.000 0.236 38 D C -0.817 175.407 176.300 -0.127 0.000 1.075 38 D CA -0.359 53.532 54.000 -0.181 0.000 0.860 38 D CB 3.005 43.743 40.800 -0.102 0.000 1.475 38 D HN 0.293 nan 8.370 nan 0.000 0.474 39 L N 1.638 122.815 121.223 -0.076 0.000 2.295 39 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 39 L C -0.357 176.507 176.870 -0.010 0.000 1.035 39 L CA -0.700 54.117 54.840 -0.039 0.000 0.806 39 L CB 1.164 43.197 42.059 -0.044 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.765 124.995 121.223 0.012 0.000 2.329 40 L HA 0.522 4.862 4.340 -0.000 0.000 0.279 40 L C -0.219 176.641 176.870 -0.017 0.000 1.014 40 L CA -0.565 54.275 54.840 -0.001 0.000 0.814 40 L CB 1.858 43.910 42.059 -0.011 0.000 1.257 40 L HN 0.497 nan 8.230 nan 0.000 0.424 41 K N 4.418 124.770 120.400 -0.081 0.000 2.464 41 K HA 0.318 4.637 4.320 -0.000 0.000 0.252 41 K C -0.764 175.721 176.600 -0.192 0.000 1.000 41 K CA -0.406 55.721 56.287 -0.267 0.000 0.951 41 K CB 0.427 32.814 32.500 -0.189 0.000 1.183 41 K HN 0.753 nan 8.250 nan 0.000 0.445 47 E N 5.602 125.809 120.200 0.012 0.000 2.267 47 E HA 0.547 4.897 4.350 -0.000 0.000 0.258 47 E C -0.419 176.190 176.600 0.014 0.000 1.074 47 E CA -0.866 55.542 56.400 0.013 0.000 0.915 47 E CB 1.190 30.897 29.700 0.011 0.000 1.186 47 E HN 0.487 nan 8.360 nan 0.000 0.439 48 K N -0.996 119.413 120.400 0.015 0.000 3.230 48 K HA -0.152 4.168 4.320 -0.000 0.000 0.285 48 K C 0.114 176.713 176.600 -0.001 0.000 1.196 48 K CA 0.610 56.903 56.287 0.010 0.000 0.838 48 K CB -2.071 30.436 32.500 0.011 0.000 1.262 48 K HN 0.530 nan 8.250 nan 0.000 0.492 49 V N -1.087 118.833 119.914 0.009 0.000 2.811 49 V HA 0.273 4.393 4.120 -0.000 0.000 0.302 49 V C 0.664 176.727 176.094 -0.052 0.000 1.063 49 V CA -0.125 62.174 62.300 -0.001 0.000 1.088 49 V CB 1.327 33.195 31.823 0.076 0.000 0.982 49 V HN 0.155 nan 8.190 nan 0.000 0.485 50 E N 2.601 122.641 120.200 -0.268 0.000 2.320 50 E HA 0.575 4.925 4.350 -0.000 0.000 0.264 50 E C -1.174 175.030 176.600 -0.660 0.000 0.923 50 E CA -0.737 55.362 56.400 -0.501 0.000 0.796 50 E CB 2.276 31.518 29.700 -0.763 0.000 1.262 50 E HN 1.053 nan 8.360 nan 0.000 0.428 51 H N -1.609 117.090 119.070 -0.618 0.000 2.961 51 H HA 0.371 4.927 4.556 -0.000 0.000 0.371 51 H C -0.608 174.602 175.328 -0.197 0.000 1.190 51 H CA -0.877 54.809 56.048 -0.604 0.000 1.138 51 H CB 1.199 30.267 29.762 -1.157 0.000 1.816 51 H HN 0.530 nan 8.280 nan 0.000 0.551 52 S N 1.598 117.305 115.700 0.011 0.000 2.617 52 S HA 0.058 4.528 4.470 -0.000 0.000 0.259 52 S C -0.017 174.592 174.600 0.016 0.000 1.301 52 S CA -0.612 57.608 58.200 0.033 0.000 0.984 52 S CB 0.512 63.771 63.200 0.098 0.000 0.954 52 S HN 0.624 nan 8.310 nan 0.000 0.572 53 D N 0.218 120.624 120.400 0.010 0.000 2.378 53 D HA 0.166 4.806 4.640 -0.000 0.000 0.238 53 D C -0.123 176.195 176.300 0.029 0.000 1.180 53 D CA -0.105 53.917 54.000 0.036 0.000 0.895 53 D CB 0.262 41.073 40.800 0.019 0.000 1.192 53 D HN 0.502 nan 8.370 nan 0.000 0.438 54 L N 1.015 122.269 121.223 0.051 0.000 2.290 54 L HA 0.178 4.518 4.340 -0.000 0.000 0.284 54 L C -0.318 176.564 176.870 0.021 0.000 1.078 54 L CA 0.106 54.966 54.840 0.034 0.000 0.815 54 L CB 0.804 42.906 42.059 0.072 0.000 1.162 54 L HN 0.098 nan 8.230 nan 0.000 0.435 55 S N 5.552 121.111 115.700 -0.234 0.000 2.541 55 S HA 0.743 5.213 4.470 -0.000 0.000 0.283 55 S C -0.712 173.836 174.600 -0.086 0.000 1.196 55 S CA -0.372 57.613 58.200 -0.358 0.000 1.062 55 S CB 0.824 63.399 63.200 -1.041 0.000 1.009 55 S HN 0.526 nan 8.310 nan 0.000 0.502 56 F N -0.482 119.339 119.950 -0.216 0.000 2.645 56 F HA 0.840 5.366 4.527 -0.000 0.000 0.310 56 F C -0.292 175.368 175.800 -0.232 0.000 1.102 56 F CA -1.061 56.825 58.000 -0.189 0.000 0.952 56 F CB 0.904 39.699 39.000 -0.342 0.000 1.326 56 F HN 0.531 nan 8.300 nan 0.000 0.456 57 S N 0.412 116.034 115.700 -0.131 0.000 2.759 57 S HA 0.471 4.941 4.470 -0.000 0.000 0.310 57 S C 0.429 174.943 174.600 -0.144 0.000 1.123 57 S CA -0.863 57.218 58.200 -0.198 0.000 0.959 57 S CB 1.949 65.109 63.200 -0.068 0.000 1.172 57 S HN 0.830 nan 8.310 nan 0.000 0.539 58 K N 0.690 121.023 120.400 -0.111 0.000 2.127 58 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 58 K C 0.943 177.561 176.600 0.031 0.000 1.047 58 K CA 2.102 58.357 56.287 -0.054 0.000 0.927 58 K CB -0.486 32.007 32.500 -0.011 0.000 0.716 58 K HN 0.808 nan 8.250 nan 0.000 0.450 59 D N -1.590 118.871 120.400 0.101 0.000 2.328 59 D HA -0.112 4.528 4.640 -0.000 0.000 0.226 59 D C -0.301 176.205 176.300 0.344 0.000 1.066 59 D CA -0.128 54.002 54.000 0.217 0.000 0.861 59 D CB -0.541 40.386 40.800 0.210 0.000 0.912 59 D HN 0.335 nan 8.370 nan 0.000 0.521 60 W N 1.187 122.613 121.300 0.209 0.000 4.141 60 W HA -0.267 4.393 4.660 -0.000 0.000 0.336 60 W C 0.157 176.775 176.519 0.165 0.000 1.258 60 W CA 0.520 57.975 57.345 0.184 0.000 0.747 60 W CB -2.339 27.177 29.460 0.094 0.000 2.338 60 W HN 0.160 nan 8.180 nan 0.000 1.410 61 S N 1.046 116.917 115.700 0.286 0.000 2.576 61 S HA 0.654 5.123 4.470 -0.000 0.000 0.276 61 S C -0.450 174.241 174.600 0.152 0.000 1.339 61 S CA 0.002 58.180 58.200 -0.037 0.000 1.039 61 S CB 1.085 64.124 63.200 -0.270 0.000 0.902 61 S HN 0.601 nan 8.310 nan 0.000 0.516 62 F N -0.369 119.549 119.950 -0.053 0.000 2.626 62 F HA 0.835 5.361 4.527 -0.000 0.000 0.311 62 F C -1.129 174.702 175.800 0.052 0.000 1.088 62 F CA -1.696 56.330 58.000 0.044 0.000 0.949 62 F CB 0.914 39.979 39.000 0.109 0.000 1.322 62 F HN 0.753 nan 8.300 nan 0.000 0.461 63 Y N 1.592 121.949 120.300 0.095 0.000 2.615 63 Y HA 0.906 5.455 4.550 -0.000 0.000 0.341 63 Y C -2.167 173.745 175.900 0.021 0.000 1.089 63 Y CA -1.861 56.171 58.100 -0.114 0.000 1.049 63 Y CB 1.990 40.322 38.460 -0.213 0.000 1.296 63 Y HN 1.066 nan 8.280 nan 0.000 0.470 64 L N 2.587 123.783 121.223 -0.045 0.000 2.643 64 L HA 0.643 4.983 4.340 -0.000 0.000 0.256 64 L C -2.555 174.333 176.870 0.030 0.000 0.931 64 L CA -0.539 54.322 54.840 0.035 0.000 0.895 64 L CB 2.240 44.403 42.059 0.174 0.000 1.430 64 L HN 0.918 nan 8.230 nan 0.000 0.419 65 L N 4.162 125.460 121.223 0.126 0.000 2.356 65 L HA 0.650 4.990 4.340 -0.000 0.000 0.277 65 L C -1.703 175.284 176.870 0.194 0.000 0.996 65 L CA 0.004 54.981 54.840 0.228 0.000 0.822 65 L CB 1.480 43.715 42.059 0.294 0.000 1.256 65 L HN 0.593 nan 8.230 nan 0.000 0.413 66 Y N 5.124 125.537 120.300 0.189 0.000 2.360 66 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 66 Y C -0.714 175.288 175.900 0.171 0.000 1.039 66 Y CA -0.070 58.107 58.100 0.127 0.000 1.109 66 Y CB 1.616 40.100 38.460 0.041 0.000 1.201 66 Y HN 0.598 nan 8.280 nan 0.000 0.458 67 Y N -0.675 119.717 120.300 0.154 0.000 2.581 67 Y HA 0.781 5.330 4.550 -0.000 0.000 0.337 67 Y C -1.063 174.927 175.900 0.149 0.000 1.108 67 Y CA -1.213 56.955 58.100 0.112 0.000 1.033 67 Y CB 1.840 40.360 38.460 0.100 0.000 1.318 67 Y HN 0.510 nan 8.280 nan 0.000 0.459 68 T N 0.992 115.701 114.554 0.259 0.000 2.889 68 T HA 0.287 4.637 4.350 -0.000 0.000 0.315 68 T C -1.758 172.931 174.700 -0.019 0.000 1.291 68 T CA -0.648 61.520 62.100 0.113 0.000 1.028 68 T CB 1.789 70.639 68.868 -0.029 0.000 1.235 68 T HN 0.894 nan 8.240 nan 0.000 0.491 69 E N 2.165 122.202 120.200 -0.272 0.000 2.331 69 E HA 0.606 4.956 4.350 -0.000 0.000 0.272 69 E C -0.976 175.559 176.600 -0.109 0.000 1.036 69 E CA -0.519 55.500 56.400 -0.635 0.000 0.864 69 E CB 0.501 29.784 29.700 -0.696 0.000 1.035 69 E HN 0.461 nan 8.360 nan 0.000 0.408 70 F N -0.111 119.601 119.950 -0.396 0.000 2.770 70 F HA 0.366 4.893 4.527 0.000 0.000 0.313 70 F C -1.514 174.176 175.800 -0.183 0.000 1.154 70 F CA -1.073 56.781 58.000 -0.243 0.000 0.923 70 F CB 0.978 39.798 39.000 -0.300 0.000 1.301 70 F HN 0.218 nan 8.300 nan 0.000 0.449 71 T N 1.590 115.962 114.554 -0.304 0.000 2.893 71 T HA 0.628 4.978 4.350 -0.000 0.000 0.324 71 T C -2.926 171.655 174.700 -0.199 0.000 1.082 71 T CA -1.780 60.106 62.100 -0.357 0.000 0.983 71 T CB 0.973 69.754 68.868 -0.146 0.000 1.005 71 T HN 0.627 nan 8.240 nan 0.000 0.475 72 P HA 0.295 nan 4.420 nan 0.000 0.271 72 P C 0.215 177.606 177.300 0.151 0.000 1.218 72 P CA -0.038 63.139 63.100 0.128 0.000 0.780 72 P CB 1.189 33.019 31.700 0.217 0.000 0.901 73 T N -1.110 113.584 114.554 0.233 0.000 2.572 73 T HA 0.312 4.662 4.350 -0.000 0.000 0.244 73 T C 1.084 175.879 174.700 0.160 0.000 0.860 73 T CA -0.447 61.745 62.100 0.153 0.000 1.125 73 T CB 0.526 69.462 68.868 0.114 0.000 1.491 73 T HN 0.187 nan 8.240 nan 0.000 0.532 74 E N 1.063 121.328 120.200 0.109 0.000 2.014 74 E HA 0.061 4.410 4.350 -0.000 0.000 0.190 74 E C 1.306 177.959 176.600 0.087 0.000 0.980 74 E CA 1.020 57.471 56.400 0.085 0.000 0.807 74 E CB -0.112 29.621 29.700 0.056 0.000 0.770 74 E HN 0.538 nan 8.360 nan 0.000 0.451 75 K N 1.384 121.829 120.400 0.076 0.000 2.577 75 K HA 0.126 4.446 4.320 -0.000 0.000 0.210 75 K C -0.470 176.163 176.600 0.055 0.000 1.048 75 K CA -0.080 56.241 56.287 0.056 0.000 1.188 75 K CB 0.483 33.003 32.500 0.034 0.000 0.910 75 K HN -0.011 nan 8.250 nan 0.000 0.483 76 D N 1.971 122.434 120.400 0.106 0.000 2.233 76 D HA 0.079 4.718 4.640 -0.000 0.000 0.240 76 D C -0.761 175.578 176.300 0.066 0.000 1.074 76 D CA -0.010 54.027 54.000 0.062 0.000 0.838 76 D CB 1.531 42.442 40.800 0.185 0.000 1.124 76 D HN 0.136 nan 8.370 nan 0.000 0.475 77 E N 2.707 122.831 120.200 -0.127 0.000 2.133 77 E HA 0.276 4.626 4.350 -0.000 0.000 0.274 77 E C -1.281 175.192 176.600 -0.212 0.000 0.930 77 E CA -0.586 55.792 56.400 -0.037 0.000 0.770 77 E CB 0.800 30.485 29.700 -0.025 0.000 1.104 77 E HN 0.321 nan 8.360 nan 0.000 0.403 78 Y N 1.702 122.139 120.300 0.228 0.000 2.468 78 Y HA 0.725 5.275 4.550 -0.000 0.000 0.342 78 Y C 0.147 176.132 175.900 0.141 0.000 1.021 78 Y CA -0.608 57.571 58.100 0.131 0.000 1.079 78 Y CB 2.365 40.838 38.460 0.021 0.000 1.226 78 Y HN 0.607 nan 8.280 nan 0.000 0.460 79 A N 0.754 123.694 122.820 0.200 0.000 2.609 79 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 79 A C -1.871 175.756 177.584 0.071 0.000 1.096 79 A CA -0.736 51.383 52.037 0.136 0.000 0.684 79 A CB 1.159 20.213 19.000 0.090 0.000 1.282 79 A HN 0.819 nan 8.150 nan 0.000 0.412 80 c N 0.934 119.568 118.600 0.057 0.000 2.345 80 c HA 0.816 5.386 4.570 -0.000 0.000 0.323 80 c C 0.071 174.162 174.090 0.002 0.000 1.276 80 c CA -0.447 55.889 56.329 0.012 0.000 1.543 80 c CB 0.167 42.690 42.510 0.021 0.000 2.211 80 c HN 0.873 nan 8.230 nan 0.000 0.493 81 R N 4.635 125.115 120.500 -0.034 0.000 2.445 81 R HA 0.787 5.127 4.340 -0.000 0.000 0.308 81 R C -1.733 174.532 176.300 -0.059 0.000 0.961 81 R CA -0.360 55.721 56.100 -0.031 0.000 0.862 81 R CB 1.469 31.751 30.300 -0.030 0.000 1.144 81 R HN 0.628 nan 8.270 nan 0.000 0.447 82 V N 4.630 124.529 119.914 -0.025 0.000 2.531 82 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 82 V C -0.624 175.482 176.094 0.019 0.000 1.034 82 V CA -0.968 61.322 62.300 -0.018 0.000 0.865 82 V CB 1.922 33.752 31.823 0.012 0.000 0.995 82 V HN 0.777 nan 8.190 nan 0.000 0.424 83 N N 3.294 122.005 118.700 0.018 0.000 2.408 83 N HA 0.483 5.222 4.740 -0.000 0.000 0.280 83 N C -1.165 174.413 175.510 0.113 0.000 1.002 83 N CA -0.309 52.767 53.050 0.044 0.000 0.907 83 N CB 1.528 40.015 38.487 -0.001 0.000 1.161 83 N HN 0.817 nan 8.380 nan 0.000 0.488 84 H N 0.697 119.773 119.070 0.011 0.000 3.016 84 H HA 0.122 4.678 4.556 -0.000 0.000 0.362 84 H C 0.891 176.233 175.328 0.023 0.000 1.233 84 H CA -0.499 55.566 56.048 0.028 0.000 1.124 84 H CB 1.895 31.704 29.762 0.079 0.000 1.850 84 H HN 0.217 nan 8.280 nan 0.000 0.549 85 V N 0.777 120.422 119.914 -0.447 0.000 2.720 85 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 85 V C 2.026 178.114 176.094 -0.010 0.000 1.082 85 V CA 2.127 64.295 62.300 -0.221 0.000 1.101 85 V CB -1.455 30.195 31.823 -0.290 0.000 0.693 85 V HN 0.813 nan 8.190 nan 0.000 0.479 86 T N -0.834 113.851 114.554 0.218 0.000 2.857 86 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 86 T C 0.785 175.576 174.700 0.151 0.000 1.048 86 T CA 0.457 62.699 62.100 0.237 0.000 1.139 86 T CB -0.618 68.456 68.868 0.342 0.000 0.874 86 T HN 0.438 nan 8.240 nan 0.000 0.455 87 L N 2.979 124.299 121.223 0.163 0.000 2.319 87 L HA 0.316 4.656 4.340 -0.000 0.000 0.280 87 L C 1.806 178.712 176.870 0.060 0.000 1.099 87 L CA -0.459 54.442 54.840 0.101 0.000 0.828 87 L CB 1.283 43.405 42.059 0.106 0.000 1.150 87 L HN 0.295 nan 8.230 nan 0.000 0.442 88 S N 1.754 117.480 115.700 0.043 0.000 2.414 88 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 88 S C 0.631 175.244 174.600 0.021 0.000 1.022 88 S CA 0.265 58.480 58.200 0.025 0.000 0.958 88 S CB 0.077 63.289 63.200 0.021 0.000 0.797 88 S HN 0.700 nan 8.310 nan 0.000 0.493 89 Q N 1.659 121.475 119.800 0.026 0.000 2.375 89 Q HA 0.458 4.798 4.340 -0.000 0.000 0.271 89 Q C -2.974 173.042 176.000 0.027 0.000 1.074 89 Q CA -2.746 53.069 55.803 0.021 0.000 0.808 89 Q CB 2.031 30.779 28.738 0.018 0.000 1.327 89 Q HN 0.199 nan 8.270 nan 0.000 0.441 90 P HA -0.044 nan 4.420 nan 0.000 0.262 90 P C -0.874 176.439 177.300 0.023 0.000 1.199 90 P CA 0.302 63.414 63.100 0.020 0.000 0.763 90 P CB 0.470 32.173 31.700 0.006 0.000 0.790 91 K N 4.030 124.448 120.400 0.031 0.000 2.297 91 K HA 0.340 4.660 4.320 -0.000 0.000 0.286 91 K C -0.307 176.310 176.600 0.028 0.000 1.053 91 K CA -0.440 55.867 56.287 0.033 0.000 0.940 91 K CB 0.096 32.621 32.500 0.041 0.000 1.019 91 K HN 0.420 nan 8.250 nan 0.000 0.475 92 I N 4.395 124.983 120.570 0.030 0.000 2.406 92 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 92 I C -0.889 175.257 176.117 0.048 0.000 0.999 92 I CA -1.088 60.232 61.300 0.033 0.000 1.124 92 I CB 1.982 39.998 38.000 0.027 0.000 1.289 92 I HN 0.204 nan 8.210 nan 0.000 0.441 93 V N 6.359 126.311 119.914 0.062 0.000 2.444 93 V HA 0.343 4.463 4.120 -0.000 0.000 0.294 93 V C 0.082 176.245 176.094 0.114 0.000 1.022 93 V CA -0.914 61.437 62.300 0.084 0.000 0.850 93 V CB 1.590 33.469 31.823 0.094 0.000 0.992 93 V HN 0.643 nan 8.190 nan 0.000 0.426 94 K N 2.925 123.396 120.400 0.119 0.000 2.168 94 K HA 0.269 4.589 4.320 -0.000 0.000 0.258 94 K C -0.689 176.057 176.600 0.244 0.000 1.010 94 K CA -0.336 56.047 56.287 0.161 0.000 0.929 94 K CB 1.060 33.627 32.500 0.112 0.000 0.998 94 K HN 0.669 nan 8.250 nan 0.000 0.479 95 W N 3.741 125.098 121.300 0.094 0.000 2.390 95 W HA 0.140 4.799 4.660 -0.000 0.000 0.312 95 W C -0.036 176.551 176.519 0.114 0.000 1.123 95 W CA -0.743 56.669 57.345 0.111 0.000 1.202 95 W CB 0.707 30.240 29.460 0.122 0.000 1.251 95 W HN 0.672 nan 8.180 nan 0.000 0.511 96 D N 4.605 124.775 120.400 -0.383 0.000 2.368 96 D HA 0.116 4.756 4.640 -0.000 0.000 0.218 96 D C 0.316 176.254 176.300 -0.603 0.000 1.112 96 D CA 0.087 53.862 54.000 -0.376 0.000 0.834 96 D CB 0.154 40.870 40.800 -0.139 0.000 0.953 96 D HN 0.170 nan 8.370 nan 0.000 0.505 97 R N 0.000 119.710 120.500 -1.317 0.000 2.786 97 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 97 R CA 0.000 55.525 56.100 -0.959 0.000 0.921 97 R CB 0.000 30.071 30.300 -0.382 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535