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 3lks_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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 I N 1.212 121.783 120.570 0.002 0.000 2.428 1 I HA 0.505 4.691 4.170 0.027 0.000 0.289 1 I C -0.993 175.156 176.117 0.053 0.000 1.019 1 I CA 0.020 61.330 61.300 0.018 0.000 1.351 1 I CB 1.112 39.110 38.000 -0.002 0.000 1.412 1 I HN 0.787 nan 8.210 nan 0.000 0.513 2 Q N 5.962 125.820 119.800 0.098 0.000 2.348 2 Q HA 0.660 5.017 4.340 0.027 0.000 0.271 2 Q C -1.017 175.100 176.000 0.196 0.000 1.067 2 Q CA -0.879 55.035 55.803 0.186 0.000 0.839 2 Q CB 2.830 31.678 28.738 0.183 0.000 1.354 2 Q HN 0.616 nan 8.270 nan 0.000 0.447 3 R N 0.397 121.065 120.500 0.280 0.000 2.534 3 R HA 0.417 4.774 4.340 0.027 0.000 0.301 3 R C -0.669 175.761 176.300 0.216 0.000 0.961 3 R CA -0.510 55.720 56.100 0.216 0.000 0.871 3 R CB 2.194 32.608 30.300 0.190 0.000 1.170 3 R HN 0.457 nan 8.270 nan 0.000 0.446 4 T N 3.874 118.510 114.554 0.137 0.000 2.910 4 T HA 0.296 4.662 4.350 0.027 0.000 0.293 4 T C -2.149 172.557 174.700 0.011 0.000 1.015 4 T CA -1.745 60.392 62.100 0.061 0.000 1.094 4 T CB 0.753 69.670 68.868 0.082 0.000 0.968 4 T HN 0.332 nan 8.240 nan 0.000 0.521 5 P HA 0.209 nan 4.420 nan 0.000 0.271 5 P C -0.769 176.549 177.300 0.029 0.000 1.218 5 P CA -0.278 62.815 63.100 -0.011 0.000 0.780 5 P CB 0.643 32.196 31.700 -0.244 0.000 0.901 6 K N 2.425 122.871 120.400 0.076 0.000 2.144 6 K HA 0.551 4.887 4.320 0.027 0.000 0.270 6 K C 0.002 176.639 176.600 0.061 0.000 1.005 6 K CA -0.546 55.780 56.287 0.065 0.000 0.932 6 K CB 0.675 33.220 32.500 0.076 0.000 1.021 6 K HN 0.442 nan 8.250 nan 0.000 0.462 7 I N 2.098 122.715 120.570 0.078 0.000 2.534 7 I HA 0.206 4.392 4.170 0.027 0.000 0.288 7 I C -0.766 175.453 176.117 0.169 0.000 1.077 7 I CA -0.692 60.668 61.300 0.100 0.000 1.051 7 I CB 2.041 40.076 38.000 0.058 0.000 1.234 7 I HN 0.410 nan 8.210 nan 0.000 0.425 8 Q N 5.034 124.999 119.800 0.274 0.000 2.356 8 Q HA 0.687 5.043 4.340 0.027 0.000 0.270 8 Q C -1.415 174.870 176.000 0.476 0.000 1.058 8 Q CA -0.915 55.102 55.803 0.356 0.000 0.802 8 Q CB 3.689 32.640 28.738 0.356 0.000 1.303 8 Q HN 0.414 nan 8.270 nan 0.000 0.444 9 V N 3.134 123.314 119.914 0.443 0.000 2.495 9 V HA 0.683 4.819 4.120 0.027 0.000 0.298 9 V C -0.950 175.484 176.094 0.568 0.000 1.031 9 V CA -0.712 61.804 62.300 0.360 0.000 0.871 9 V CB 0.499 32.485 31.823 0.272 0.000 0.988 9 V HN 0.808 nan 8.190 nan 0.000 0.432 10 Y N 1.383 121.806 120.300 0.204 0.000 2.774 10 Y HA 0.729 5.294 4.550 0.024 0.000 0.346 10 Y C -0.424 175.506 175.900 0.050 0.000 1.222 10 Y CA -1.095 57.183 58.100 0.298 0.000 1.088 10 Y CB 0.942 39.543 38.460 0.234 0.000 1.354 10 Y HN 0.570 nan 8.280 nan 0.000 0.455 11 S N 0.684 116.560 115.700 0.294 0.000 2.608 11 S HA 0.454 4.940 4.470 0.027 0.000 0.291 11 S C 0.683 175.384 174.600 0.167 0.000 1.146 11 S CA -0.550 57.714 58.200 0.106 0.000 1.043 11 S CB 2.243 65.610 63.200 0.279 0.000 1.037 11 S HN 1.015 nan 8.310 nan 0.000 0.520 12 R N 0.716 121.241 120.500 0.043 0.000 2.083 12 R HA -0.080 4.276 4.340 0.027 0.000 0.237 12 R C -0.081 176.111 176.300 -0.180 0.000 1.137 12 R CA 1.428 57.455 56.100 -0.121 0.000 0.951 12 R CB -0.297 29.824 30.300 -0.300 0.000 0.851 12 R HN 0.846 nan 8.270 nan 0.000 0.434 13 H N -0.689 118.485 119.070 0.173 0.000 2.573 13 H HA 0.350 4.923 4.556 0.028 0.000 0.351 13 H C -2.331 173.095 175.328 0.162 0.000 1.163 13 H CA -2.591 53.539 56.048 0.138 0.000 1.205 13 H CB 1.522 31.351 29.762 0.112 0.000 1.605 13 H HN 0.065 nan 8.280 nan 0.000 0.525 14 P HA -0.043 nan 4.420 nan 0.000 0.261 14 P C -0.898 176.531 177.300 0.216 0.000 1.173 14 P CA 0.196 63.422 63.100 0.210 0.000 0.760 14 P CB 0.353 32.139 31.700 0.143 0.000 0.783 15 A N 3.266 126.241 122.820 0.259 0.000 2.451 15 A HA 0.193 4.529 4.320 0.027 0.000 0.266 15 A C 0.252 177.928 177.584 0.154 0.000 1.119 15 A CA 0.126 52.329 52.037 0.277 0.000 0.786 15 A CB -0.323 18.981 19.000 0.506 0.000 1.061 15 A HN 0.567 nan 8.150 nan 0.000 0.503 16 E N 2.889 123.141 120.200 0.087 0.000 2.244 16 E HA 0.172 4.538 4.350 0.027 0.000 0.260 16 E C -0.902 175.703 176.600 0.009 0.000 0.884 16 E CA -0.855 55.572 56.400 0.044 0.000 0.777 16 E CB 0.692 30.406 29.700 0.024 0.000 1.197 16 E HN 0.757 nan 8.360 nan 0.000 0.416 17 N N 2.125 120.841 118.700 0.027 0.000 2.359 17 N HA -0.005 4.751 4.740 0.027 0.000 0.261 17 N C 0.946 176.447 175.510 -0.014 0.000 1.267 17 N CA 1.663 54.722 53.050 0.015 0.000 0.864 17 N CB 0.918 39.426 38.487 0.035 0.000 1.063 17 N HN 0.917 nan 8.380 nan 0.000 0.474 18 G N 1.449 110.226 108.800 -0.038 0.000 2.225 18 G HA2 -0.285 3.691 3.960 0.027 0.000 0.254 18 G HA3 -0.285 3.691 3.960 0.027 0.000 0.254 18 G C 0.096 174.953 174.900 -0.071 0.000 0.988 18 G CA 0.079 45.151 45.100 -0.045 0.000 0.625 18 G HN 0.530 nan 8.290 nan 0.000 0.527 19 K N 1.243 121.589 120.400 -0.089 0.000 2.211 19 K HA 0.502 4.838 4.320 0.027 0.000 0.275 19 K C 0.318 176.820 176.600 -0.164 0.000 1.024 19 K CA -0.169 56.060 56.287 -0.097 0.000 0.887 19 K CB 1.615 34.078 32.500 -0.063 0.000 1.084 19 K HN 0.160 nan 8.250 nan 0.000 0.463 20 S N 2.579 118.191 115.700 -0.145 0.000 2.568 20 S HA 0.066 4.552 4.470 0.027 0.000 0.282 20 S C -0.031 174.474 174.600 -0.160 0.000 1.338 20 S CA 0.030 58.114 58.200 -0.194 0.000 1.045 20 S CB 0.227 63.342 63.200 -0.142 0.000 0.873 20 S HN 0.708 nan 8.310 nan 0.000 0.516 21 N N 1.175 119.737 118.700 -0.230 0.000 3.364 21 N HA 0.457 5.213 4.740 0.027 0.000 0.294 21 N C -2.139 173.344 175.510 -0.044 0.000 1.562 21 N CA -0.533 52.511 53.050 -0.011 0.000 0.862 21 N CB 0.599 39.024 38.487 -0.102 0.000 1.691 21 N HN 0.516 nan 8.380 nan 0.000 0.572 22 F N 0.849 120.928 119.950 0.214 0.000 2.529 22 F HA 0.505 5.047 4.527 0.026 0.000 0.320 22 F C -0.173 175.587 175.800 -0.067 0.000 1.118 22 F CA -0.783 57.295 58.000 0.130 0.000 0.915 22 F CB 1.718 40.721 39.000 0.005 0.000 1.161 22 F HN 0.239 nan 8.300 nan 0.000 0.445 23 L N 4.362 125.377 121.223 -0.347 0.000 2.264 23 L HA 0.477 4.833 4.340 0.027 0.000 0.289 23 L C -0.884 175.721 176.870 -0.441 0.000 1.044 23 L CA -0.107 54.173 54.840 -0.934 0.000 0.807 23 L CB 0.619 41.647 42.059 -1.718 0.000 1.192 23 L HN 0.571 nan 8.230 nan 0.000 0.425 24 N N 3.735 122.124 118.700 -0.519 0.000 2.361 24 N HA 0.529 5.285 4.740 0.027 0.000 0.302 24 N C -1.603 173.680 175.510 -0.379 0.000 1.074 24 N CA -0.694 52.079 53.050 -0.463 0.000 0.850 24 N CB 1.686 39.602 38.487 -0.951 0.000 1.228 24 N HN 0.592 nan 8.380 nan 0.000 0.491 25 c N 3.419 121.983 118.600 -0.061 0.000 2.344 25 c HA 0.406 4.992 4.570 0.027 0.000 0.326 25 c C -1.262 173.014 174.090 0.310 0.000 1.201 25 c CA -0.641 55.744 56.329 0.094 0.000 1.410 25 c CB -0.986 41.562 42.510 0.063 0.000 2.070 25 c HN 0.755 nan 8.230 nan 0.000 0.445 26 Y N 6.751 127.211 120.300 0.266 0.000 2.342 26 Y HA 0.583 5.151 4.550 0.031 0.000 0.338 26 Y C -0.089 175.988 175.900 0.295 0.000 0.965 26 Y CA -0.624 57.678 58.100 0.336 0.000 1.159 26 Y CB 1.237 39.950 38.460 0.421 0.000 1.157 26 Y HN 0.674 nan 8.280 nan 0.000 0.486 27 V N 3.630 123.540 119.914 -0.007 0.000 2.435 27 V HA 0.946 5.082 4.120 0.027 0.000 0.290 27 V C -0.439 175.647 176.094 -0.012 0.000 1.030 27 V CA -0.238 62.062 62.300 -0.000 0.000 0.881 27 V CB 0.815 32.653 31.823 0.024 0.000 0.983 27 V HN 0.835 nan 8.190 nan 0.000 0.445 28 S N 1.668 117.406 115.700 0.064 0.000 2.656 28 S HA 0.819 5.305 4.470 0.027 0.000 0.273 28 S C 0.640 175.345 174.600 0.175 0.000 1.168 28 S CA 0.004 58.240 58.200 0.060 0.000 0.817 28 S CB 1.071 64.132 63.200 -0.232 0.000 1.146 28 S HN 2.596 nan 8.310 nan 0.000 0.475 29 G N 0.337 109.185 108.800 0.080 0.000 2.187 29 G HA2 -0.205 3.771 3.960 0.027 0.000 0.261 29 G HA3 -0.205 3.771 3.960 0.027 0.000 0.261 29 G C -0.199 174.781 174.900 0.133 0.000 1.000 29 G CA 0.829 45.980 45.100 0.084 0.000 0.718 29 G HN 1.666 nan 8.290 nan 0.000 0.519 30 F N -1.099 118.906 119.950 0.090 0.000 2.483 30 F HA 0.909 5.451 4.527 0.025 0.000 0.329 30 F C 0.042 176.027 175.800 0.309 0.000 1.064 30 F CA -1.817 56.212 58.000 0.048 0.000 0.986 30 F CB 1.539 40.377 39.000 -0.270 0.000 1.218 30 F HN 0.172 nan 8.300 nan 0.000 0.484 31 H N 1.532 120.871 119.070 0.448 0.000 3.129 31 H HA 0.311 4.881 4.556 0.023 0.000 0.342 31 H C -3.023 172.603 175.328 0.497 0.000 1.092 31 H CA -1.402 54.933 56.048 0.480 0.000 1.310 31 H CB 3.085 33.001 29.762 0.257 0.000 1.932 31 H HN 0.489 nan 8.280 nan 0.000 0.507 32 P HA 0.052 nan 4.420 nan 0.000 0.297 32 P C 0.647 178.055 177.300 0.180 0.000 1.303 32 P CA -0.098 63.098 63.100 0.159 0.000 0.753 32 P CB 0.922 32.677 31.700 0.091 0.000 1.281 33 S N -2.680 112.852 115.700 -0.281 0.000 2.470 33 S HA 0.007 4.493 4.470 0.027 0.000 0.225 33 S C 0.506 175.092 174.600 -0.024 0.000 1.006 33 S CA 0.183 58.069 58.200 -0.522 0.000 0.934 33 S CB -0.897 61.478 63.200 -1.375 0.000 0.778 33 S HN 0.277 nan 8.310 nan 0.000 0.517 34 D N 1.550 121.919 120.400 -0.050 0.000 2.458 34 D HA 0.498 5.154 4.640 0.027 0.000 0.243 34 D C -0.484 175.816 176.300 -0.000 0.000 1.146 34 D CA 0.576 54.550 54.000 -0.044 0.000 0.877 34 D CB 0.661 41.412 40.800 -0.082 0.000 1.176 34 D HN 0.427 nan 8.370 nan 0.000 0.461 35 I N 0.647 121.183 120.570 -0.055 0.000 2.828 35 I HA 0.164 4.350 4.170 0.027 0.000 0.295 35 I C -1.492 174.541 176.117 -0.141 0.000 1.459 35 I CA -0.696 60.525 61.300 -0.132 0.000 1.015 35 I CB 1.696 39.451 38.000 -0.408 0.000 1.345 35 I HN 0.302 nan 8.210 nan 0.000 0.449 36 E N 6.293 126.390 120.200 -0.172 0.000 2.199 36 E HA 0.650 5.016 4.350 0.027 0.000 0.265 36 E C -1.654 174.765 176.600 -0.302 0.000 0.882 36 E CA -0.847 55.436 56.400 -0.195 0.000 0.759 36 E CB 2.732 32.352 29.700 -0.132 0.000 1.148 36 E HN 0.227 nan 8.360 nan 0.000 0.412 37 V N 2.966 122.589 119.914 -0.486 0.000 2.531 37 V HA 0.326 4.462 4.120 0.027 0.000 0.301 37 V C -0.799 174.992 176.094 -0.505 0.000 1.034 37 V CA -0.812 61.091 62.300 -0.661 0.000 0.865 37 V CB 1.770 32.776 31.823 -1.361 0.000 0.995 37 V HN 0.753 nan 8.190 nan 0.000 0.424 38 D N 3.512 123.740 120.400 -0.287 0.000 2.433 38 D HA 0.567 5.223 4.640 0.027 0.000 0.236 38 D C -1.037 175.192 176.300 -0.118 0.000 1.026 38 D CA -0.477 53.424 54.000 -0.165 0.000 0.884 38 D CB 2.901 43.641 40.800 -0.100 0.000 1.384 38 D HN 0.160 nan 8.370 nan 0.000 0.477 39 L N 1.361 122.544 121.223 -0.066 0.000 2.307 39 L HA 0.455 4.811 4.340 0.027 0.000 0.282 39 L C -0.202 176.664 176.870 -0.007 0.000 1.051 39 L CA -0.431 54.387 54.840 -0.037 0.000 0.804 39 L CB 1.044 43.078 42.059 -0.041 0.000 1.197 39 L HN 0.192 nan 8.230 nan 0.000 0.431 40 L N 3.352 124.584 121.223 0.016 0.000 2.341 40 L HA 0.552 4.908 4.340 0.027 0.000 0.278 40 L C -0.182 176.692 176.870 0.006 0.000 1.005 40 L CA -0.753 54.092 54.840 0.008 0.000 0.818 40 L CB 1.961 44.017 42.059 -0.005 0.000 1.259 40 L HN 0.542 nan 8.230 nan 0.000 0.418 41 K N 3.796 124.164 120.400 -0.053 0.000 2.394 41 K HA 0.275 4.611 4.320 0.027 0.000 0.260 41 K C -0.221 176.263 176.600 -0.193 0.000 0.967 41 K CA -0.505 55.635 56.287 -0.244 0.000 0.855 41 K CB 0.737 33.157 32.500 -0.133 0.000 1.101 41 K HN 0.611 nan 8.250 nan 0.000 0.433 42 N N 3.425 121.984 118.700 -0.235 0.000 2.708 42 N HA -0.244 4.512 4.740 0.027 0.000 0.251 42 N C 0.557 176.025 175.510 -0.070 0.000 1.017 42 N CA 1.540 54.515 53.050 -0.125 0.000 0.742 42 N CB -1.160 37.264 38.487 -0.105 0.000 0.943 42 N HN 1.114 nan 8.380 nan 0.000 0.539 43 G N -1.348 107.416 108.800 -0.059 0.000 2.199 43 G HA2 -0.297 3.680 3.960 0.027 0.000 0.254 43 G HA3 -0.297 3.680 3.960 0.027 0.000 0.254 43 G C -0.308 174.574 174.900 -0.030 0.000 0.982 43 G CA 0.476 45.556 45.100 -0.034 0.000 0.632 43 G HN 0.478 nan 8.290 nan 0.000 0.529 44 E N 0.525 120.705 120.200 -0.034 0.000 2.166 44 E HA 0.397 4.763 4.350 0.027 0.000 0.275 44 E C 0.371 176.961 176.600 -0.017 0.000 0.941 44 E CA -0.981 55.405 56.400 -0.023 0.000 0.784 44 E CB 1.655 31.343 29.700 -0.019 0.000 1.115 44 E HN 0.432 nan 8.360 nan 0.000 0.399 45 R N 2.994 123.485 120.500 -0.015 0.000 2.504 45 R HA 0.032 4.388 4.340 0.027 0.000 0.291 45 R C -0.095 176.205 176.300 -0.000 0.000 0.974 45 R CA 0.042 56.135 56.100 -0.012 0.000 1.077 45 R CB 0.023 30.313 30.300 -0.016 0.000 0.926 45 R HN 0.474 nan 8.270 nan 0.000 0.407 46 I N 4.101 124.676 120.570 0.008 0.000 2.529 46 I HA -0.047 4.139 4.170 0.027 0.000 0.284 46 I C 1.540 177.666 176.117 0.014 0.000 1.082 46 I CA 0.206 61.519 61.300 0.021 0.000 1.406 46 I CB 1.437 39.458 38.000 0.036 0.000 1.405 46 I HN 0.790 nan 8.210 nan 0.000 0.548 47 E N 4.848 125.058 120.200 0.016 0.000 2.028 47 E HA -0.070 4.296 4.350 0.027 0.000 0.190 47 E C 0.673 177.280 176.600 0.012 0.000 0.984 47 E CA 1.097 57.504 56.400 0.012 0.000 0.800 47 E CB 0.287 29.993 29.700 0.011 0.000 0.758 47 E HN 0.429 nan 8.360 nan 0.000 0.448 48 K N 1.056 121.461 120.400 0.009 0.000 3.129 48 K HA 0.190 4.526 4.320 0.027 0.000 0.241 48 K C -1.056 175.533 176.600 -0.018 0.000 1.239 48 K CA -0.342 55.946 56.287 0.001 0.000 1.239 48 K CB 1.166 33.667 32.500 0.003 0.000 1.347 48 K HN -0.006 nan 8.250 nan 0.000 0.435 49 V N 1.857 121.767 119.914 -0.007 0.000 2.572 49 V HA 0.022 4.158 4.120 0.027 0.000 0.291 49 V C 0.559 176.601 176.094 -0.087 0.000 1.039 49 V CA 0.125 62.408 62.300 -0.029 0.000 1.055 49 V CB 0.816 32.675 31.823 0.058 0.000 0.969 49 V HN 0.401 nan 8.190 nan 0.000 0.482 50 E N 3.170 123.157 120.200 -0.355 0.000 2.259 50 E HA 0.732 5.098 4.350 0.027 0.000 0.257 50 E C -1.153 175.063 176.600 -0.640 0.000 0.998 50 E CA -0.763 55.312 56.400 -0.542 0.000 0.866 50 E CB 1.965 31.229 29.700 -0.726 0.000 1.220 50 E HN 0.984 nan 8.360 nan 0.000 0.415 51 H N -2.671 116.099 119.070 -0.500 0.000 3.037 51 H HA 0.407 4.980 4.556 0.029 0.000 0.355 51 H C -0.984 174.276 175.328 -0.112 0.000 1.263 51 H CA -1.096 54.680 56.048 -0.454 0.000 1.129 51 H CB 0.725 29.852 29.762 -1.059 0.000 1.861 51 H HN 0.428 nan 8.280 nan 0.000 0.546 52 S N 0.518 116.277 115.700 0.098 0.000 2.624 52 S HA 0.187 4.673 4.470 0.027 0.000 0.263 52 S C -0.312 174.347 174.600 0.099 0.000 1.287 52 S CA -0.823 57.440 58.200 0.106 0.000 0.990 52 S CB 0.577 63.876 63.200 0.166 0.000 0.950 52 S HN 0.651 nan 8.310 nan 0.000 0.561 53 D N 0.672 121.106 120.400 0.056 0.000 2.345 53 D HA 0.197 4.853 4.640 0.027 0.000 0.247 53 D C 0.025 176.344 176.300 0.032 0.000 1.108 53 D CA -0.371 53.658 54.000 0.049 0.000 0.894 53 D CB 0.474 41.286 40.800 0.019 0.000 1.203 53 D HN 0.477 nan 8.370 nan 0.000 0.430 54 L N 1.848 123.096 121.223 0.042 0.000 2.584 54 L HA 0.085 4.441 4.340 0.027 0.000 0.272 54 L C 0.183 177.049 176.870 -0.006 0.000 1.195 54 L CA 1.057 55.914 54.840 0.029 0.000 0.920 54 L CB 0.089 42.175 42.059 0.045 0.000 1.173 54 L HN 0.234 nan 8.230 nan 0.000 0.489 55 S N 3.666 119.260 115.700 -0.176 0.000 2.720 55 S HA 0.882 5.369 4.470 0.027 0.000 0.287 55 S C -1.178 173.215 174.600 -0.345 0.000 1.168 55 S CA -0.472 57.529 58.200 -0.331 0.000 0.832 55 S CB 0.968 63.869 63.200 -0.499 0.000 1.166 55 S HN 0.498 nan 8.310 nan 0.000 0.493 56 F N -0.757 119.021 119.950 -0.287 0.000 2.662 56 F HA 0.806 5.349 4.527 0.027 0.000 0.312 56 F C -0.214 175.621 175.800 0.059 0.000 1.113 56 F CA -0.952 56.928 58.000 -0.199 0.000 0.951 56 F CB 0.784 39.519 39.000 -0.442 0.000 1.344 56 F HN 0.370 nan 8.300 nan 0.000 0.462 57 S N 0.472 116.356 115.700 0.306 0.000 2.686 57 S HA 0.284 4.770 4.470 0.027 0.000 0.270 57 S C 0.914 175.499 174.600 -0.026 0.000 1.194 57 S CA -0.852 57.430 58.200 0.136 0.000 0.990 57 S CB 1.174 64.429 63.200 0.091 0.000 1.029 57 S HN 0.709 nan 8.310 nan 0.000 0.560 58 K N 0.911 121.233 120.400 -0.130 0.000 2.211 58 K HA -0.140 4.196 4.320 0.027 0.000 0.204 58 K C 0.880 177.214 176.600 -0.443 0.000 1.047 58 K CA 1.525 57.642 56.287 -0.284 0.000 0.935 58 K CB -0.255 32.130 32.500 -0.192 0.000 0.728 58 K HN 0.625 nan 8.250 nan 0.000 0.452 59 D N -1.403 118.843 120.400 -0.257 0.000 2.324 59 D HA -0.122 4.534 4.640 0.027 0.000 0.235 59 D C -0.196 176.034 176.300 -0.116 0.000 1.095 59 D CA -0.073 53.809 54.000 -0.197 0.000 0.871 59 D CB -0.504 40.270 40.800 -0.044 0.000 0.906 59 D HN 0.388 nan 8.370 nan 0.000 0.522 60 W N -0.154 121.126 121.300 -0.033 0.000 1.628 60 W HA -0.299 4.375 4.660 0.023 0.000 0.245 60 W C 0.453 176.766 176.519 -0.343 0.000 0.995 60 W CA 0.542 57.745 57.345 -0.237 0.000 0.424 60 W CB -2.402 26.873 29.460 -0.308 0.000 2.004 60 W HN 0.221 nan 8.180 nan 0.000 1.271 61 S N 0.849 116.544 115.700 -0.009 0.000 2.565 61 S HA 0.588 5.074 4.470 0.027 0.000 0.276 61 S C -0.167 174.287 174.600 -0.242 0.000 1.326 61 S CA -0.645 57.511 58.200 -0.073 0.000 1.045 61 S CB 0.814 64.029 63.200 0.024 0.000 0.918 61 S HN 0.063 nan 8.310 nan 0.000 0.505 62 F N 1.903 121.653 119.950 -0.332 0.000 2.370 62 F HA 0.554 5.095 4.527 0.022 0.000 0.324 62 F C 0.251 175.691 175.800 -0.600 0.000 1.116 62 F CA -0.494 57.177 58.000 -0.548 0.000 1.123 62 F CB 0.769 39.217 39.000 -0.919 0.000 1.238 62 F HN 0.763 nan 8.300 nan 0.000 0.536 63 Y N -0.417 119.842 120.300 -0.067 0.000 2.544 63 Y HA 0.827 5.391 4.550 0.024 0.000 0.342 63 Y C -2.076 173.952 175.900 0.213 0.000 1.062 63 Y CA -1.875 56.239 58.100 0.023 0.000 1.023 63 Y CB 1.110 39.562 38.460 -0.014 0.000 1.308 63 Y HN 0.464 nan 8.280 nan 0.000 0.457 64 L N 3.636 125.115 121.223 0.427 0.000 2.472 64 L HA 0.537 4.893 4.340 0.027 0.000 0.260 64 L C -1.657 175.508 176.870 0.491 0.000 0.963 64 L CA -1.078 54.000 54.840 0.397 0.000 0.829 64 L CB 2.598 44.880 42.059 0.371 0.000 1.348 64 L HN 0.753 nan 8.230 nan 0.000 0.408 65 L N 2.150 123.647 121.223 0.457 0.000 2.287 65 L HA 0.528 4.884 4.340 0.027 0.000 0.287 65 L C -1.374 175.700 176.870 0.340 0.000 1.022 65 L CA 0.123 55.253 54.840 0.483 0.000 0.814 65 L CB 0.919 43.221 42.059 0.404 0.000 1.217 65 L HN 0.293 nan 8.230 nan 0.000 0.420 66 Y N 5.387 125.863 120.300 0.294 0.000 2.387 66 Y HA 0.619 5.187 4.550 0.030 0.000 0.336 66 Y C -0.667 175.351 175.900 0.195 0.000 1.067 66 Y CA -0.177 58.036 58.100 0.188 0.000 1.114 66 Y CB 1.513 40.016 38.460 0.071 0.000 1.208 66 Y HN 0.621 nan 8.280 nan 0.000 0.458 67 Y N -0.789 119.590 120.300 0.131 0.000 2.592 67 Y HA 0.759 5.325 4.550 0.026 0.000 0.334 67 Y C -1.019 174.943 175.900 0.104 0.000 1.136 67 Y CA -1.154 56.981 58.100 0.059 0.000 1.042 67 Y CB 1.939 40.413 38.460 0.025 0.000 1.325 67 Y HN 0.516 nan 8.280 nan 0.000 0.457 68 T N 1.211 115.894 114.554 0.214 0.000 2.942 68 T HA 0.187 4.553 4.350 0.027 0.000 0.327 68 T C -1.758 172.985 174.700 0.071 0.000 1.360 68 T CA -0.712 61.468 62.100 0.133 0.000 1.055 68 T CB 1.603 70.467 68.868 -0.007 0.000 1.261 68 T HN 0.920 nan 8.240 nan 0.000 0.485 69 E N 3.668 123.789 120.200 -0.131 0.000 2.384 69 E HA 0.366 4.732 4.350 0.027 0.000 0.266 69 E C -0.971 175.558 176.600 -0.119 0.000 1.012 69 E CA -0.023 56.060 56.400 -0.529 0.000 0.901 69 E CB 0.253 29.608 29.700 -0.575 0.000 0.967 69 E HN 0.563 nan 8.360 nan 0.000 0.435 70 F N 0.073 119.770 119.950 -0.422 0.000 2.654 70 F HA 0.460 5.005 4.527 0.029 0.000 0.308 70 F C -1.259 174.365 175.800 -0.293 0.000 1.108 70 F CA -0.964 56.840 58.000 -0.326 0.000 0.957 70 F CB 1.616 40.339 39.000 -0.462 0.000 1.309 70 F HN 0.050 nan 8.300 nan 0.000 0.446 71 T N 3.965 118.240 114.554 -0.465 0.000 2.874 71 T HA 0.372 4.738 4.350 0.027 0.000 0.321 71 T C -2.704 171.706 174.700 -0.483 0.000 1.075 71 T CA -1.263 60.536 62.100 -0.502 0.000 0.966 71 T CB 0.874 69.617 68.868 -0.209 0.000 1.001 71 T HN 0.370 nan 8.240 nan 0.000 0.476 72 P HA 0.291 nan 4.420 nan 0.000 0.271 72 P C -0.191 177.122 177.300 0.021 0.000 1.218 72 P CA -0.197 62.743 63.100 -0.265 0.000 0.780 72 P CB 0.705 32.292 31.700 -0.187 0.000 0.901 73 T N -2.278 112.393 114.554 0.195 0.000 2.864 73 T HA 0.291 4.657 4.350 0.027 0.000 0.289 73 T C 0.987 175.785 174.700 0.162 0.000 1.082 73 T CA -0.655 61.528 62.100 0.138 0.000 1.009 73 T CB 1.394 70.334 68.868 0.119 0.000 1.234 73 T HN 0.190 nan 8.240 nan 0.000 0.526 74 E N 0.458 120.720 120.200 0.102 0.000 2.118 74 E HA -0.110 4.256 4.350 0.027 0.000 0.195 74 E C 1.495 178.151 176.600 0.093 0.000 0.992 74 E CA 1.480 57.931 56.400 0.084 0.000 0.804 74 E CB 0.031 29.762 29.700 0.051 0.000 0.741 74 E HN 0.625 nan 8.360 nan 0.000 0.458 75 K N -0.138 120.318 120.400 0.093 0.000 2.399 75 K HA 0.052 4.388 4.320 0.027 0.000 0.196 75 K C -0.019 176.622 176.600 0.069 0.000 1.103 75 K CA -0.223 56.106 56.287 0.070 0.000 0.986 75 K CB 0.643 33.169 32.500 0.042 0.000 0.952 75 K HN -0.027 nan 8.250 nan 0.000 0.541 76 D N 2.937 123.394 120.400 0.097 0.000 2.458 76 D HA -0.003 4.653 4.640 0.027 0.000 0.243 76 D C -0.380 175.932 176.300 0.020 0.000 1.146 76 D CA 0.799 54.809 54.000 0.016 0.000 0.877 76 D CB 0.812 41.645 40.800 0.054 0.000 1.176 76 D HN 0.096 nan 8.370 nan 0.000 0.461 77 E N 1.709 121.828 120.200 -0.136 0.000 2.151 77 E HA 0.279 4.645 4.350 0.027 0.000 0.275 77 E C -0.731 175.749 176.600 -0.200 0.000 0.936 77 E CA -0.604 55.783 56.400 -0.022 0.000 0.777 77 E CB 1.132 30.834 29.700 0.004 0.000 1.108 77 E HN 0.338 nan 8.360 nan 0.000 0.401 78 Y N 1.070 121.537 120.300 0.277 0.000 2.457 78 Y HA 0.693 5.258 4.550 0.026 0.000 0.333 78 Y C 0.322 176.331 175.900 0.182 0.000 1.119 78 Y CA -0.647 57.572 58.100 0.198 0.000 1.143 78 Y CB 1.974 40.521 38.460 0.145 0.000 1.230 78 Y HN 0.584 nan 8.280 nan 0.000 0.469 79 A N 0.504 123.455 122.820 0.218 0.000 2.599 79 A HA 0.664 5.000 4.320 0.027 0.000 0.290 79 A C -1.882 175.747 177.584 0.074 0.000 1.101 79 A CA -0.744 51.380 52.037 0.146 0.000 0.674 79 A CB 1.062 20.115 19.000 0.089 0.000 1.277 79 A HN 0.820 nan 8.150 nan 0.000 0.419 80 c N 0.505 119.136 118.600 0.052 0.000 2.408 80 c HA 0.849 5.435 4.570 0.027 0.000 0.321 80 c C -0.019 174.058 174.090 -0.022 0.000 1.245 80 c CA -0.479 55.849 56.329 -0.002 0.000 1.523 80 c CB 0.620 43.135 42.510 0.008 0.000 2.178 80 c HN 0.919 nan 8.230 nan 0.000 0.488 81 R N 4.616 125.078 120.500 -0.064 0.000 2.343 81 R HA 0.753 5.109 4.340 0.027 0.000 0.320 81 R C -1.755 174.475 176.300 -0.117 0.000 0.956 81 R CA -0.308 55.750 56.100 -0.070 0.000 0.836 81 R CB 1.209 31.472 30.300 -0.061 0.000 1.151 81 R HN 0.647 nan 8.270 nan 0.000 0.450 82 V N 4.554 124.406 119.914 -0.102 0.000 2.487 82 V HA 0.386 4.522 4.120 0.027 0.000 0.298 82 V C -0.640 175.393 176.094 -0.101 0.000 1.028 82 V CA -0.944 61.273 62.300 -0.137 0.000 0.860 82 V CB 1.671 33.412 31.823 -0.136 0.000 0.991 82 V HN 0.747 nan 8.190 nan 0.000 0.427 83 N N 2.550 121.184 118.700 -0.110 0.000 2.272 83 N HA 0.543 5.299 4.740 0.027 0.000 0.305 83 N C -1.249 174.243 175.510 -0.030 0.000 1.103 83 N CA -0.437 52.576 53.050 -0.062 0.000 0.791 83 N CB 1.798 40.246 38.487 -0.064 0.000 1.356 83 N HN 0.905 nan 8.380 nan 0.000 0.486 84 H N 1.479 120.477 119.070 -0.120 0.000 3.017 84 H HA 0.200 4.764 4.556 0.014 0.000 0.346 84 H C 0.030 175.326 175.328 -0.053 0.000 1.286 84 H CA -0.538 55.442 56.048 -0.115 0.000 1.120 84 H CB 1.713 31.391 29.762 -0.140 0.000 1.860 84 H HN 0.268 nan 8.280 nan 0.000 0.542 85 V N 2.383 121.938 119.914 -0.598 0.000 2.392 85 V HA -0.228 3.908 4.120 0.027 0.000 0.249 85 V C 2.217 178.245 176.094 -0.110 0.000 1.059 85 V CA 3.103 65.219 62.300 -0.307 0.000 1.051 85 V CB -0.670 30.970 31.823 -0.305 0.000 0.658 85 V HN 0.930 nan 8.190 nan 0.000 0.455 86 T N -1.750 112.818 114.554 0.023 0.000 3.051 86 T HA 0.052 4.418 4.350 0.027 0.000 0.269 86 T C 0.600 175.362 174.700 0.103 0.000 1.127 86 T CA 0.482 62.672 62.100 0.149 0.000 1.107 86 T CB -0.527 68.518 68.868 0.295 0.000 0.898 86 T HN 0.383 nan 8.240 nan 0.000 0.517 87 L N 1.498 122.769 121.223 0.080 0.000 2.282 87 L HA 0.394 4.750 4.340 0.027 0.000 0.288 87 L C 1.314 178.193 176.870 0.016 0.000 1.033 87 L CA -0.738 54.130 54.840 0.046 0.000 0.807 87 L CB 1.717 43.802 42.059 0.042 0.000 1.209 87 L HN 0.023 nan 8.230 nan 0.000 0.423 88 S N 1.379 117.086 115.700 0.013 0.000 2.368 88 S HA -0.103 4.383 4.470 0.027 0.000 0.225 88 S C 0.521 175.119 174.600 -0.004 0.000 1.030 88 S CA 1.020 59.222 58.200 0.003 0.000 0.999 88 S CB -0.131 63.072 63.200 0.005 0.000 0.844 88 S HN 0.748 nan 8.310 nan 0.000 0.459 89 Q N -0.270 119.528 119.800 -0.003 0.000 2.511 89 Q HA 0.489 4.846 4.340 0.027 0.000 0.289 89 Q C -3.568 172.425 176.000 -0.012 0.000 1.021 89 Q CA -2.485 53.312 55.803 -0.010 0.000 0.785 89 Q CB 0.127 28.860 28.738 -0.008 0.000 1.472 89 Q HN -0.095 nan 8.270 nan 0.000 0.411 90 P HA 0.074 nan 4.420 nan 0.000 0.266 90 P C -0.922 176.367 177.300 -0.018 0.000 1.193 90 P CA 0.179 63.263 63.100 -0.027 0.000 0.770 90 P CB 0.443 32.122 31.700 -0.034 0.000 0.836 91 K N 2.864 123.252 120.400 -0.021 0.000 2.235 91 K HA 0.461 4.797 4.320 0.027 0.000 0.266 91 K C -0.732 175.862 176.600 -0.011 0.000 0.980 91 K CA -0.528 55.753 56.287 -0.010 0.000 0.849 91 K CB 0.451 32.948 32.500 -0.005 0.000 1.098 91 K HN 0.386 nan 8.250 nan 0.000 0.445 92 I N 4.517 125.088 120.570 0.002 0.000 2.354 92 I HA 0.242 4.428 4.170 0.027 0.000 0.292 92 I C -0.784 175.350 176.117 0.029 0.000 0.989 92 I CA -1.039 60.267 61.300 0.010 0.000 1.188 92 I CB 1.865 39.870 38.000 0.009 0.000 1.342 92 I HN 0.249 nan 8.210 nan 0.000 0.457 93 V N 6.923 126.864 119.914 0.045 0.000 2.409 93 V HA 0.329 4.465 4.120 0.027 0.000 0.291 93 V C 0.011 176.168 176.094 0.106 0.000 1.020 93 V CA -0.912 61.432 62.300 0.072 0.000 0.848 93 V CB 1.734 33.608 31.823 0.084 0.000 0.990 93 V HN 0.637 nan 8.190 nan 0.000 0.430 94 K N 2.921 123.388 120.400 0.112 0.000 2.154 94 K HA 0.257 4.593 4.320 0.027 0.000 0.264 94 K C -0.660 176.081 176.600 0.236 0.000 1.008 94 K CA -0.474 55.905 56.287 0.153 0.000 0.937 94 K CB 1.210 33.774 32.500 0.106 0.000 1.002 94 K HN 0.665 nan 8.250 nan 0.000 0.469 95 W N 3.680 125.046 121.300 0.109 0.000 2.356 95 W HA 0.080 4.755 4.660 0.024 0.000 0.311 95 W C -0.643 175.956 176.519 0.134 0.000 1.328 95 W CA -0.145 57.277 57.345 0.129 0.000 1.251 95 W CB 0.428 29.978 29.460 0.150 0.000 1.280 95 W HN 0.414 nan 8.180 nan 0.000 0.524 96 D N 5.817 125.988 120.400 -0.382 0.000 2.492 96 D HA 0.171 4.827 4.640 0.027 0.000 0.248 96 D C 1.227 177.121 176.300 -0.676 0.000 1.101 96 D CA -0.600 53.107 54.000 -0.487 0.000 0.840 96 D CB 1.329 42.026 40.800 -0.172 0.000 1.209 96 D HN 0.674 nan 8.370 nan 0.000 0.524 97 R N 2.118 122.104 120.500 -0.857 0.000 2.285 97 R HA -0.017 4.339 4.340 0.027 0.000 0.213 97 R C -0.361 175.860 176.300 -0.133 0.000 1.068 97 R CA 0.722 56.511 56.100 -0.519 0.000 1.004 97 R CB 0.048 30.082 30.300 -0.444 0.000 0.873 97 R HN 0.163 nan 8.270 nan 0.000 0.467 98 D N 0.162 120.481 120.400 -0.134 0.000 2.358 98 D HA 0.191 4.847 4.640 0.027 0.000 0.224 98 D C 0.314 176.603 176.300 -0.019 0.000 1.123 98 D CA 0.369 54.340 54.000 -0.049 0.000 0.833 98 D CB 0.356 41.125 40.800 -0.052 0.000 0.946 98 D HN 0.178 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.600 119.600 -0.000 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.618 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411