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 1a9e_1_B DATA FIRST_RESID 1 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 I N 3.613 124.169 120.570 -0.023 0.000 2.499 2 I HA 0.467 4.637 4.170 0.000 0.000 0.296 2 I C -0.198 175.954 176.117 0.058 0.000 0.992 2 I CA -0.491 60.789 61.300 -0.033 0.000 1.297 2 I CB 1.685 39.592 38.000 -0.155 0.000 1.410 2 I HN 0.620 nan 8.210 nan 0.000 0.507 3 Q N 6.154 126.006 119.800 0.085 0.000 2.285 3 Q HA 0.518 4.858 4.340 0.000 0.000 0.269 3 Q C -1.307 174.799 176.000 0.176 0.000 1.030 3 Q CA -0.820 55.084 55.803 0.170 0.000 0.788 3 Q CB 2.973 31.789 28.738 0.131 0.000 1.266 3 Q HN 0.543 nan 8.270 nan 0.000 0.438 4 R N 0.877 121.538 120.500 0.269 0.000 2.532 4 R HA 0.399 4.739 4.340 0.000 0.000 0.297 4 R C -0.607 175.835 176.300 0.235 0.000 0.984 4 R CA -0.576 55.654 56.100 0.216 0.000 0.884 4 R CB 2.342 32.761 30.300 0.198 0.000 1.182 4 R HN 0.397 nan 8.270 nan 0.000 0.442 5 T N 4.156 118.801 114.554 0.153 0.000 2.884 5 T HA 0.273 4.623 4.350 0.000 0.000 0.298 5 T C -2.055 172.668 174.700 0.039 0.000 0.998 5 T CA -1.609 60.547 62.100 0.094 0.000 1.124 5 T CB 0.662 69.581 68.868 0.083 0.000 0.931 5 T HN 0.326 nan 8.240 nan 0.000 0.531 6 P HA 0.265 nan 4.420 nan 0.000 0.275 6 P C -1.030 176.263 177.300 -0.012 0.000 1.228 6 P CA -0.431 62.641 63.100 -0.046 0.000 0.786 6 P CB 0.718 32.209 31.700 -0.348 0.000 0.927 7 K N 2.261 122.680 120.400 0.031 0.000 2.156 7 K HA 0.537 4.857 4.320 0.000 0.000 0.271 7 K C -0.240 176.368 176.600 0.014 0.000 0.995 7 K CA -0.706 55.599 56.287 0.029 0.000 0.890 7 K CB 0.765 33.293 32.500 0.046 0.000 1.073 7 K HN 0.337 nan 8.250 nan 0.000 0.454 8 I N 1.929 122.521 120.570 0.038 0.000 2.530 8 I HA 0.234 4.404 4.170 0.000 0.000 0.297 8 I C -0.549 175.655 176.117 0.145 0.000 1.011 8 I CA -0.374 60.965 61.300 0.065 0.000 1.107 8 I CB 1.898 39.918 38.000 0.033 0.000 1.285 8 I HN 0.412 nan 8.210 nan 0.000 0.436 9 Q N 4.462 124.408 119.800 0.243 0.000 2.269 9 Q HA 0.567 4.907 4.340 0.000 0.000 0.263 9 Q C -1.638 174.638 176.000 0.460 0.000 0.983 9 Q CA -0.632 55.385 55.803 0.358 0.000 0.777 9 Q CB 2.942 31.934 28.738 0.424 0.000 1.273 9 Q HN 0.414 nan 8.270 nan 0.000 0.440 10 V N 3.939 124.089 119.914 0.393 0.000 2.398 10 V HA 0.643 4.763 4.120 0.000 0.000 0.286 10 V C -0.858 175.538 176.094 0.502 0.000 1.026 10 V CA -0.549 61.920 62.300 0.281 0.000 0.868 10 V CB 0.307 32.275 31.823 0.241 0.000 0.982 10 V HN 0.720 nan 8.190 nan 0.000 0.443 11 Y N 1.481 121.866 120.300 0.141 0.000 2.713 11 Y HA 0.758 5.309 4.550 0.000 0.000 0.335 11 Y C -0.321 175.562 175.900 -0.027 0.000 1.222 11 Y CA -1.317 56.921 58.100 0.230 0.000 1.061 11 Y CB 0.873 39.448 38.460 0.191 0.000 1.314 11 Y HN 0.549 nan 8.280 nan 0.000 0.453 12 S N 0.583 116.417 115.700 0.224 0.000 2.651 12 S HA 0.462 4.932 4.470 0.000 0.000 0.291 12 S C 0.720 175.410 174.600 0.150 0.000 1.141 12 S CA -0.673 57.556 58.200 0.048 0.000 1.027 12 S CB 2.200 65.547 63.200 0.245 0.000 1.043 12 S HN 0.985 nan 8.310 nan 0.000 0.530 13 R N 0.237 120.758 120.500 0.035 0.000 2.115 13 R HA -0.015 4.325 4.340 0.000 0.000 0.230 13 R C -0.194 175.947 176.300 -0.266 0.000 1.111 13 R CA 1.250 57.264 56.100 -0.142 0.000 0.976 13 R CB -0.134 29.994 30.300 -0.287 0.000 0.870 13 R HN 0.842 nan 8.270 nan 0.000 0.445 14 H N -1.488 117.704 119.070 0.203 0.000 2.894 14 H HA 0.367 4.923 4.556 0.000 0.000 0.368 14 H C -2.489 172.950 175.328 0.185 0.000 1.181 14 H CA -2.551 53.595 56.048 0.163 0.000 1.146 14 H CB 1.746 31.591 29.762 0.138 0.000 1.839 14 H HN -0.047 nan 8.280 nan 0.000 0.557 15 P HA 0.034 nan 4.420 nan 0.000 0.263 15 P C -0.850 176.587 177.300 0.228 0.000 1.195 15 P CA 0.100 63.334 63.100 0.224 0.000 0.762 15 P CB 0.312 32.103 31.700 0.152 0.000 0.799 16 A N 4.057 127.043 122.820 0.277 0.000 2.522 16 A HA 0.077 4.397 4.320 0.000 0.000 0.256 16 A C 0.268 177.942 177.584 0.150 0.000 1.086 16 A CA 0.274 52.472 52.037 0.269 0.000 0.763 16 A CB -0.304 18.986 19.000 0.483 0.000 1.024 16 A HN 0.523 nan 8.150 nan 0.000 0.502 17 E N 2.871 123.124 120.200 0.088 0.000 2.182 17 E HA 0.115 4.465 4.350 0.000 0.000 0.258 17 E C -0.799 175.806 176.600 0.009 0.000 0.879 17 E CA -0.749 55.677 56.400 0.043 0.000 0.754 17 E CB 0.949 30.665 29.700 0.026 0.000 1.162 17 E HN 0.756 nan 8.360 nan 0.000 0.419 18 N N 1.676 120.387 118.700 0.019 0.000 2.294 18 N HA -0.099 4.641 4.740 0.000 0.000 0.263 18 N C 0.978 176.476 175.510 -0.021 0.000 1.281 18 N CA 1.604 54.656 53.050 0.003 0.000 0.846 18 N CB 1.021 39.520 38.487 0.020 0.000 1.061 18 N HN 0.946 nan 8.380 nan 0.000 0.478 19 G N 2.263 111.035 108.800 -0.047 0.000 2.284 19 G HA2 -0.275 3.685 3.960 0.000 0.000 0.230 19 G HA3 -0.275 3.685 3.960 0.000 0.000 0.230 19 G C 0.008 174.866 174.900 -0.069 0.000 1.021 19 G CA -0.115 44.956 45.100 -0.048 0.000 0.619 19 G HN 0.533 nan 8.290 nan 0.000 0.510 20 K N 1.727 122.080 120.400 -0.077 0.000 2.211 20 K HA 0.592 4.912 4.320 0.000 0.000 0.275 20 K C 0.263 176.782 176.600 -0.136 0.000 1.024 20 K CA -0.229 56.010 56.287 -0.081 0.000 0.887 20 K CB 1.459 33.931 32.500 -0.046 0.000 1.084 20 K HN 0.176 nan 8.250 nan 0.000 0.463 21 S N 2.432 118.050 115.700 -0.137 0.000 2.558 21 S HA -0.010 4.460 4.470 0.000 0.000 0.291 21 S C 0.151 174.648 174.600 -0.172 0.000 1.306 21 S CA -0.055 58.028 58.200 -0.196 0.000 1.056 21 S CB 0.120 63.221 63.200 -0.166 0.000 0.836 21 S HN 0.602 nan 8.310 nan 0.000 0.504 22 N N -0.102 118.453 118.700 -0.241 0.000 3.344 22 N HA 0.532 5.272 4.740 0.000 0.000 0.296 22 N C -2.025 173.409 175.510 -0.126 0.000 1.571 22 N CA -0.712 52.320 53.050 -0.031 0.000 0.844 22 N CB 0.809 39.355 38.487 0.098 0.000 1.718 22 N HN 0.403 nan 8.380 nan 0.000 0.589 23 F N 0.843 120.938 119.950 0.242 0.000 2.529 23 F HA 0.494 5.021 4.527 0.000 0.000 0.320 23 F C -0.138 175.470 175.800 -0.320 0.000 1.118 23 F CA -0.774 57.244 58.000 0.030 0.000 0.915 23 F CB 1.625 40.614 39.000 -0.018 0.000 1.161 23 F HN 0.192 nan 8.300 nan 0.000 0.445 24 L N 5.054 125.910 121.223 -0.613 0.000 2.264 24 L HA 0.491 4.831 4.340 0.000 0.000 0.289 24 L C -0.787 175.771 176.870 -0.519 0.000 1.044 24 L CA -0.208 54.001 54.840 -1.052 0.000 0.807 24 L CB 0.164 41.229 42.059 -1.657 0.000 1.192 24 L HN 0.451 nan 8.230 nan 0.000 0.425 25 N N 3.760 122.108 118.700 -0.588 0.000 2.405 25 N HA 0.392 5.132 4.740 0.000 0.000 0.299 25 N C -1.333 173.886 175.510 -0.485 0.000 1.075 25 N CA -0.304 52.424 53.050 -0.537 0.000 0.884 25 N CB 1.883 39.786 38.487 -0.974 0.000 1.194 25 N HN 0.605 nan 8.380 nan 0.000 0.491 26 c N 3.871 122.393 118.600 -0.129 0.000 2.407 26 c HA 0.379 4.949 4.570 0.000 0.000 0.328 26 c C -1.047 173.188 174.090 0.242 0.000 1.137 26 c CA -0.780 55.568 56.329 0.031 0.000 1.390 26 c CB -1.343 41.177 42.510 0.016 0.000 1.989 26 c HN 0.678 nan 8.230 nan 0.000 0.432 27 Y N 6.843 127.261 120.300 0.198 0.000 2.385 27 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 27 Y C -0.007 176.044 175.900 0.253 0.000 0.965 27 Y CA -0.571 57.702 58.100 0.287 0.000 1.180 27 Y CB 1.090 39.789 38.460 0.398 0.000 1.139 27 Y HN 0.671 nan 8.280 nan 0.000 0.502 28 V N 4.005 123.880 119.914 -0.064 0.000 2.435 28 V HA 0.933 5.053 4.120 0.000 0.000 0.290 28 V C -0.383 175.682 176.094 -0.049 0.000 1.030 28 V CA -0.016 62.236 62.300 -0.080 0.000 0.881 28 V CB 0.788 32.560 31.823 -0.086 0.000 0.983 28 V HN 0.833 nan 8.190 nan 0.000 0.445 29 S N 2.184 117.884 115.700 0.000 0.000 2.794 29 S HA 0.845 5.315 4.470 0.000 0.000 0.299 29 S C 0.851 175.594 174.600 0.239 0.000 1.179 29 S CA -0.075 58.185 58.200 0.101 0.000 0.838 29 S CB 0.989 64.063 63.200 -0.210 0.000 1.206 29 S HN 2.583 nan 8.310 nan 0.000 0.523 30 G N 0.379 109.259 108.800 0.132 0.000 2.233 30 G HA2 -0.224 3.736 3.960 0.000 0.000 0.270 30 G HA3 -0.224 3.736 3.960 0.000 0.000 0.270 30 G C -0.159 174.854 174.900 0.188 0.000 1.011 30 G CA 1.009 46.180 45.100 0.117 0.000 0.762 30 G HN 1.505 nan 8.290 nan 0.000 0.511 31 F N -1.524 118.477 119.950 0.086 0.000 2.457 31 F HA 0.917 5.444 4.527 -0.000 0.000 0.330 31 F C 0.157 176.149 175.800 0.321 0.000 1.069 31 F CA -1.903 56.140 58.000 0.072 0.000 1.009 31 F CB 1.430 40.297 39.000 -0.220 0.000 1.276 31 F HN 0.215 nan 8.300 nan 0.000 0.492 32 H N 0.701 120.071 119.070 0.500 0.000 3.136 32 H HA 0.232 4.788 4.556 -0.000 0.000 0.313 32 H C -3.061 172.564 175.328 0.496 0.000 1.103 32 H CA -1.146 55.193 56.048 0.484 0.000 1.437 32 H CB 2.672 32.557 29.762 0.205 0.000 2.063 32 H HN 0.505 nan 8.280 nan 0.000 0.495 33 P HA 0.020 nan 4.420 nan 0.000 0.288 33 P C 0.691 178.184 177.300 0.321 0.000 1.291 33 P CA 0.005 63.254 63.100 0.247 0.000 0.766 33 P CB 0.781 32.564 31.700 0.139 0.000 1.242 34 S N -2.430 113.214 115.700 -0.093 0.000 2.461 34 S HA -0.049 4.421 4.470 0.000 0.000 0.228 34 S C 0.295 174.930 174.600 0.059 0.000 1.005 34 S CA 0.325 58.340 58.200 -0.307 0.000 0.942 34 S CB -1.107 61.518 63.200 -0.959 0.000 0.776 34 S HN 0.362 nan 8.310 nan 0.000 0.514 35 D N 1.526 121.946 120.400 0.034 0.000 2.451 35 D HA 0.474 5.114 4.640 0.000 0.000 0.254 35 D C -0.538 175.815 176.300 0.088 0.000 1.204 35 D CA 0.652 54.661 54.000 0.016 0.000 0.896 35 D CB 0.357 41.130 40.800 -0.044 0.000 1.136 35 D HN 0.386 nan 8.370 nan 0.000 0.499 36 I N 1.256 121.842 120.570 0.026 0.000 2.913 36 I HA 0.294 4.464 4.170 0.000 0.000 0.302 36 I C -1.466 174.590 176.117 -0.102 0.000 1.246 36 I CA -0.768 60.500 61.300 -0.054 0.000 1.010 36 I CB 2.037 39.851 38.000 -0.311 0.000 1.259 36 I HN 0.167 nan 8.210 nan 0.000 0.434 37 E N 5.389 125.502 120.200 -0.145 0.000 2.216 37 E HA 0.578 4.928 4.350 0.000 0.000 0.260 37 E C -1.884 174.558 176.600 -0.263 0.000 0.880 37 E CA -0.580 55.724 56.400 -0.160 0.000 0.765 37 E CB 2.067 31.704 29.700 -0.104 0.000 1.174 37 E HN 0.378 nan 8.360 nan 0.000 0.417 38 V N 4.277 123.938 119.914 -0.422 0.000 2.540 38 V HA 0.452 4.572 4.120 0.000 0.000 0.302 38 V C -0.588 175.233 176.094 -0.454 0.000 1.035 38 V CA -0.836 61.108 62.300 -0.594 0.000 0.873 38 V CB 2.001 33.095 31.823 -1.215 0.000 0.992 38 V HN 0.678 nan 8.190 nan 0.000 0.428 39 D N 3.137 123.371 120.400 -0.277 0.000 2.738 39 D HA 0.533 5.173 4.640 0.000 0.000 0.237 39 D C -1.217 175.021 176.300 -0.104 0.000 1.123 39 D CA -0.430 53.481 54.000 -0.148 0.000 0.856 39 D CB 2.985 43.732 40.800 -0.090 0.000 1.552 39 D HN 0.215 nan 8.370 nan 0.000 0.480 40 L N 2.080 123.272 121.223 -0.051 0.000 2.272 40 L HA 0.416 4.756 4.340 0.000 0.000 0.289 40 L C -0.453 176.434 176.870 0.027 0.000 1.032 40 L CA -0.296 54.533 54.840 -0.018 0.000 0.810 40 L CB 1.042 43.085 42.059 -0.027 0.000 1.205 40 L HN 0.201 nan 8.230 nan 0.000 0.422 41 L N 3.877 125.131 121.223 0.052 0.000 2.334 41 L HA 0.581 4.921 4.340 0.000 0.000 0.275 41 L C -0.004 176.913 176.870 0.078 0.000 1.036 41 L CA -0.732 54.139 54.840 0.051 0.000 0.807 41 L CB 1.461 43.534 42.059 0.023 0.000 1.231 41 L HN 0.503 nan 8.230 nan 0.000 0.438 42 K N 2.881 123.277 120.400 -0.007 0.000 2.616 42 K HA 0.255 4.575 4.320 0.000 0.000 0.241 42 K C -0.805 175.701 176.600 -0.156 0.000 0.961 42 K CA -0.482 55.691 56.287 -0.191 0.000 0.942 42 K CB 0.526 32.965 32.500 -0.100 0.000 1.153 42 K HN 0.650 nan 8.250 nan 0.000 0.452 43 N N 3.190 121.788 118.700 -0.169 0.000 2.756 43 N HA -0.197 4.543 4.740 0.000 0.000 0.248 43 N C 0.624 176.104 175.510 -0.050 0.000 1.062 43 N CA 1.531 54.523 53.050 -0.096 0.000 0.696 43 N CB -1.431 36.999 38.487 -0.094 0.000 0.946 43 N HN 1.101 nan 8.380 nan 0.000 0.548 44 G N -0.701 108.079 108.800 -0.034 0.000 2.435 44 G HA2 -0.410 3.550 3.960 0.000 0.000 0.245 44 G HA3 -0.410 3.550 3.960 0.000 0.000 0.245 44 G C 0.034 174.925 174.900 -0.015 0.000 1.073 44 G CA 1.036 46.126 45.100 -0.017 0.000 0.638 44 G HN 0.931 nan 8.290 nan 0.000 0.521 45 E N 1.074 121.263 120.200 -0.019 0.000 2.392 45 E HA 0.465 4.815 4.350 0.000 0.000 0.259 45 E C 0.313 176.911 176.600 -0.003 0.000 1.108 45 E CA -0.654 55.740 56.400 -0.011 0.000 0.916 45 E CB 0.782 30.476 29.700 -0.011 0.000 0.989 45 E HN 0.492 nan 8.360 nan 0.000 0.432 46 R N 3.164 123.664 120.500 0.001 0.000 2.265 46 R HA 0.263 4.603 4.340 0.000 0.000 0.314 46 R C -0.353 175.957 176.300 0.016 0.000 1.053 46 R CA -0.502 55.601 56.100 0.005 0.000 0.931 46 R CB 0.492 30.790 30.300 -0.003 0.000 1.024 46 R HN 0.588 nan 8.270 nan 0.000 0.457 47 I N 4.394 124.981 120.570 0.028 0.000 2.529 47 I HA 0.005 4.175 4.170 0.000 0.000 0.284 47 I C 1.088 177.219 176.117 0.024 0.000 1.082 47 I CA 0.209 61.532 61.300 0.039 0.000 1.406 47 I CB 1.479 39.515 38.000 0.059 0.000 1.405 47 I HN 0.731 nan 8.210 nan 0.000 0.548 48 E N 4.199 124.412 120.200 0.022 0.000 2.251 48 E HA -0.036 4.314 4.350 0.000 0.000 0.194 48 E C 0.468 177.076 176.600 0.013 0.000 0.964 48 E CA 0.260 56.670 56.400 0.017 0.000 0.868 48 E CB 0.241 29.949 29.700 0.014 0.000 0.828 48 E HN 0.426 nan 8.360 nan 0.000 0.481 49 K N 1.954 122.359 120.400 0.008 0.000 2.751 49 K HA 0.176 4.496 4.320 0.000 0.000 0.252 49 K C -0.479 176.104 176.600 -0.030 0.000 1.277 49 K CA -0.152 56.130 56.287 -0.007 0.000 1.226 49 K CB -0.189 32.309 32.500 -0.003 0.000 1.658 49 K HN -0.174 nan 8.250 nan 0.000 0.303 50 V N 1.574 121.475 119.914 -0.022 0.000 2.435 50 V HA 0.307 4.427 4.120 0.000 0.000 0.290 50 V C 0.182 176.224 176.094 -0.087 0.000 1.030 50 V CA -0.716 61.558 62.300 -0.042 0.000 0.881 50 V CB 1.400 33.254 31.823 0.051 0.000 0.983 50 V HN 0.496 nan 8.190 nan 0.000 0.445 51 E N 2.659 122.674 120.200 -0.310 0.000 2.281 51 E HA 0.761 5.111 4.350 0.000 0.000 0.257 51 E C -1.250 175.071 176.600 -0.465 0.000 0.971 51 E CA -0.794 55.347 56.400 -0.432 0.000 0.839 51 E CB 2.343 31.670 29.700 -0.621 0.000 1.238 51 E HN 0.996 nan 8.360 nan 0.000 0.412 52 H N -2.611 116.214 119.070 -0.408 0.000 3.014 52 H HA 0.396 4.952 4.556 -0.000 0.000 0.337 52 H C -0.838 174.443 175.328 -0.078 0.000 1.320 52 H CA -0.977 54.865 56.048 -0.344 0.000 1.128 52 H CB 0.704 29.820 29.762 -1.077 0.000 1.862 52 H HN 0.454 nan 8.280 nan 0.000 0.536 53 S N 0.434 116.198 115.700 0.107 0.000 2.641 53 S HA 0.201 4.671 4.470 0.000 0.000 0.261 53 S C -0.296 174.343 174.600 0.066 0.000 1.257 53 S CA -0.667 57.577 58.200 0.073 0.000 0.983 53 S CB 0.499 63.778 63.200 0.131 0.000 0.990 53 S HN 0.684 nan 8.310 nan 0.000 0.572 54 D N 0.271 120.687 120.400 0.025 0.000 2.283 54 D HA 0.267 4.907 4.640 0.000 0.000 0.248 54 D C -0.217 176.086 176.300 0.006 0.000 1.072 54 D CA -0.462 53.550 54.000 0.020 0.000 0.929 54 D CB 0.952 41.744 40.800 -0.014 0.000 1.182 54 D HN 0.408 nan 8.370 nan 0.000 0.433 55 L N 1.591 122.823 121.223 0.014 0.000 2.534 55 L HA 0.088 4.428 4.340 0.000 0.000 0.271 55 L C 0.148 176.990 176.870 -0.047 0.000 1.178 55 L CA 1.003 55.835 54.840 -0.015 0.000 0.907 55 L CB 0.189 42.233 42.059 -0.024 0.000 1.164 55 L HN 0.228 nan 8.230 nan 0.000 0.482 56 S N 3.833 119.409 115.700 -0.208 0.000 2.697 56 S HA 0.886 5.356 4.470 0.000 0.000 0.289 56 S C -1.101 173.328 174.600 -0.285 0.000 1.149 56 S CA -0.529 57.454 58.200 -0.361 0.000 0.850 56 S CB 0.977 63.821 63.200 -0.593 0.000 1.151 56 S HN 0.470 nan 8.310 nan 0.000 0.491 57 F N -0.673 119.179 119.950 -0.163 0.000 2.662 57 F HA 0.838 5.365 4.527 -0.000 0.000 0.312 57 F C -0.376 175.503 175.800 0.132 0.000 1.113 57 F CA -0.925 57.058 58.000 -0.028 0.000 0.951 57 F CB 0.861 39.753 39.000 -0.180 0.000 1.344 57 F HN 0.388 nan 8.300 nan 0.000 0.462 58 S N 0.310 116.214 115.700 0.340 0.000 2.730 58 S HA 0.347 4.817 4.470 0.000 0.000 0.284 58 S C 0.761 175.333 174.600 -0.047 0.000 1.153 58 S CA -0.972 57.303 58.200 0.125 0.000 0.995 58 S CB 1.544 64.783 63.200 0.066 0.000 1.058 58 S HN 0.712 nan 8.310 nan 0.000 0.552 59 K N 1.285 121.585 120.400 -0.167 0.000 2.173 59 K HA -0.171 4.149 4.320 0.000 0.000 0.207 59 K C 1.138 177.399 176.600 -0.565 0.000 1.046 59 K CA 1.686 57.759 56.287 -0.356 0.000 0.929 59 K CB -0.253 32.111 32.500 -0.226 0.000 0.720 59 K HN 0.656 nan 8.250 nan 0.000 0.453 60 D N -1.252 118.948 120.400 -0.332 0.000 2.336 60 D HA -0.144 4.496 4.640 0.000 0.000 0.229 60 D C -0.113 176.082 176.300 -0.176 0.000 1.061 60 D CA 0.124 53.972 54.000 -0.253 0.000 0.875 60 D CB -0.352 40.395 40.800 -0.087 0.000 0.904 60 D HN 0.436 nan 8.370 nan 0.000 0.525 61 W N 0.603 121.853 121.300 -0.084 0.000 1.828 61 W HA -0.269 4.391 4.660 0.000 0.000 0.253 61 W C 0.342 176.633 176.519 -0.380 0.000 1.019 61 W CA 0.415 57.587 57.345 -0.288 0.000 0.447 61 W CB -2.428 26.834 29.460 -0.331 0.000 2.033 61 W HN 0.161 nan 8.180 nan 0.000 1.268 62 S N 0.606 116.267 115.700 -0.065 0.000 2.584 62 S HA 0.658 5.128 4.470 0.000 0.000 0.273 62 S C -0.132 174.309 174.600 -0.265 0.000 1.311 62 S CA -0.757 57.358 58.200 -0.141 0.000 1.034 62 S CB 0.976 64.171 63.200 -0.008 0.000 0.939 62 S HN 0.061 nan 8.310 nan 0.000 0.513 63 F N 1.212 120.988 119.950 -0.290 0.000 2.375 63 F HA 0.590 5.117 4.527 -0.000 0.000 0.313 63 F C 0.245 175.758 175.800 -0.480 0.000 1.176 63 F CA -0.655 57.054 58.000 -0.485 0.000 1.142 63 F CB 0.551 39.017 39.000 -0.890 0.000 1.275 63 F HN 0.783 nan 8.300 nan 0.000 0.544 64 Y N -0.968 119.307 120.300 -0.043 0.000 2.558 64 Y HA 0.791 5.341 4.550 0.000 0.000 0.333 64 Y C -2.134 173.917 175.900 0.251 0.000 1.125 64 Y CA -1.752 56.400 58.100 0.087 0.000 1.039 64 Y CB 0.949 39.453 38.460 0.074 0.000 1.331 64 Y HN 0.504 nan 8.280 nan 0.000 0.456 65 L N 3.583 125.094 121.223 0.480 0.000 2.465 65 L HA 0.616 4.956 4.340 0.000 0.000 0.257 65 L C -1.761 175.420 176.870 0.518 0.000 0.988 65 L CA -1.180 53.920 54.840 0.432 0.000 0.827 65 L CB 2.689 45.006 42.059 0.430 0.000 1.397 65 L HN 0.762 nan 8.230 nan 0.000 0.410 66 L N 1.635 123.130 121.223 0.452 0.000 2.349 66 L HA 0.561 4.901 4.340 0.000 0.000 0.278 66 L C -1.609 175.500 176.870 0.398 0.000 0.996 66 L CA 0.007 55.128 54.840 0.468 0.000 0.825 66 L CB 1.152 43.416 42.059 0.343 0.000 1.243 66 L HN 0.273 nan 8.230 nan 0.000 0.412 67 Y N 5.446 125.916 120.300 0.285 0.000 2.360 67 Y HA 0.675 5.225 4.550 -0.000 0.000 0.337 67 Y C -0.621 175.414 175.900 0.225 0.000 1.039 67 Y CA -0.167 58.067 58.100 0.223 0.000 1.109 67 Y CB 1.616 40.120 38.460 0.073 0.000 1.201 67 Y HN 0.607 nan 8.280 nan 0.000 0.458 68 Y N -0.817 119.537 120.300 0.090 0.000 2.624 68 Y HA 0.780 5.330 4.550 -0.000 0.000 0.334 68 Y C -1.042 174.874 175.900 0.027 0.000 1.155 68 Y CA -1.432 56.663 58.100 -0.008 0.000 1.046 68 Y CB 1.647 40.081 38.460 -0.043 0.000 1.316 68 Y HN 0.532 nan 8.280 nan 0.000 0.457 69 T N 0.466 115.038 114.554 0.030 0.000 2.853 69 T HA 0.279 4.629 4.350 0.000 0.000 0.311 69 T C -1.856 172.878 174.700 0.057 0.000 1.307 69 T CA -0.714 61.384 62.100 -0.003 0.000 1.019 69 T CB 1.766 70.591 68.868 -0.072 0.000 1.264 69 T HN 0.939 nan 8.240 nan 0.000 0.497 70 E N 2.207 122.420 120.200 0.023 0.000 2.313 70 E HA 0.535 4.885 4.350 0.000 0.000 0.276 70 E C -1.058 175.530 176.600 -0.020 0.000 1.031 70 E CA -0.518 55.769 56.400 -0.188 0.000 0.857 70 E CB 0.428 29.994 29.700 -0.224 0.000 1.040 70 E HN 0.438 nan 8.360 nan 0.000 0.408 71 F N 0.331 120.062 119.950 -0.364 0.000 2.686 71 F HA 0.462 4.989 4.527 0.000 0.000 0.311 71 F C -1.580 174.075 175.800 -0.242 0.000 1.128 71 F CA -1.381 56.446 58.000 -0.288 0.000 0.946 71 F CB 1.227 39.948 39.000 -0.466 0.000 1.336 71 F HN 0.112 nan 8.300 nan 0.000 0.457 72 T N 4.396 118.693 114.554 -0.427 0.000 2.842 72 T HA 0.456 4.806 4.350 0.000 0.000 0.308 72 T C -2.801 171.588 174.700 -0.519 0.000 1.041 72 T CA -1.116 60.700 62.100 -0.475 0.000 0.964 72 T CB 1.172 69.926 68.868 -0.190 0.000 0.972 72 T HN 0.478 nan 8.240 nan 0.000 0.460 73 P HA 0.248 nan 4.420 nan 0.000 0.268 73 P C -0.440 176.855 177.300 -0.009 0.000 1.205 73 P CA -0.014 62.907 63.100 -0.298 0.000 0.771 73 P CB 0.809 32.399 31.700 -0.183 0.000 0.858 74 T N 0.799 115.444 114.554 0.152 0.000 3.395 74 T HA 0.112 4.462 4.350 0.000 0.000 0.330 74 T C 1.031 175.814 174.700 0.138 0.000 1.076 74 T CA -0.585 61.581 62.100 0.109 0.000 1.070 74 T CB 0.683 69.597 68.868 0.076 0.000 1.119 74 T HN 0.436 nan 8.240 nan 0.000 0.462 75 E N 4.570 124.825 120.200 0.092 0.000 2.394 75 E HA -0.223 4.127 4.350 0.000 0.000 0.202 75 E C 1.037 177.672 176.600 0.059 0.000 1.029 75 E CA 1.536 57.979 56.400 0.071 0.000 0.855 75 E CB -0.275 29.448 29.700 0.038 0.000 0.770 75 E HN 0.928 nan 8.360 nan 0.000 0.527 76 K N 0.039 120.473 120.400 0.056 0.000 2.393 76 K HA 0.153 4.473 4.320 0.000 0.000 0.193 76 K C 0.037 176.651 176.600 0.023 0.000 1.026 76 K CA 0.050 56.356 56.287 0.033 0.000 1.064 76 K CB 0.471 32.984 32.500 0.022 0.000 0.833 76 K HN -0.080 nan 8.250 nan 0.000 0.521 77 D N 2.007 122.433 120.400 0.044 0.000 2.248 77 D HA 0.183 4.823 4.640 0.000 0.000 0.246 77 D C -0.905 175.384 176.300 -0.020 0.000 1.027 77 D CA -0.376 53.600 54.000 -0.040 0.000 0.853 77 D CB 1.853 42.594 40.800 -0.098 0.000 1.243 77 D HN 0.127 nan 8.370 nan 0.000 0.462 78 E N 1.748 121.877 120.200 -0.118 0.000 2.129 78 E HA 0.255 4.605 4.350 0.000 0.000 0.268 78 E C -0.966 175.579 176.600 -0.091 0.000 0.900 78 E CA -0.551 55.847 56.400 -0.004 0.000 0.755 78 E CB 1.381 31.090 29.700 0.015 0.000 1.117 78 E HN 0.324 nan 8.360 nan 0.000 0.410 79 Y N 1.131 121.589 120.300 0.263 0.000 2.361 79 Y HA 0.626 5.176 4.550 -0.000 0.000 0.332 79 Y C 0.350 176.360 175.900 0.182 0.000 1.101 79 Y CA -0.572 57.644 58.100 0.194 0.000 1.137 79 Y CB 1.933 40.492 38.460 0.165 0.000 1.207 79 Y HN 0.558 nan 8.280 nan 0.000 0.463 80 A N 0.939 123.904 122.820 0.242 0.000 2.609 80 A HA 0.670 4.990 4.320 0.000 0.000 0.291 80 A C -1.826 175.808 177.584 0.083 0.000 1.096 80 A CA -0.738 51.395 52.037 0.160 0.000 0.684 80 A CB 1.130 20.195 19.000 0.108 0.000 1.282 80 A HN 0.810 nan 8.150 nan 0.000 0.412 81 c N 0.752 119.383 118.600 0.051 0.000 2.379 81 c HA 0.821 5.391 4.570 0.000 0.000 0.323 81 c C 0.028 174.101 174.090 -0.029 0.000 1.262 81 c CA -0.457 55.866 56.329 -0.009 0.000 1.581 81 c CB 0.387 42.887 42.510 -0.017 0.000 2.221 81 c HN 0.879 nan 8.230 nan 0.000 0.497 82 R N 4.481 124.942 120.500 -0.065 0.000 2.387 82 R HA 0.755 5.095 4.340 0.000 0.000 0.314 82 R C -1.623 174.603 176.300 -0.123 0.000 0.958 82 R CA -0.317 55.740 56.100 -0.071 0.000 0.846 82 R CB 1.278 31.544 30.300 -0.057 0.000 1.147 82 R HN 0.655 nan 8.270 nan 0.000 0.447 83 V N 4.364 124.209 119.914 -0.114 0.000 2.531 83 V HA 0.354 4.474 4.120 0.000 0.000 0.301 83 V C -0.560 175.469 176.094 -0.109 0.000 1.034 83 V CA -0.893 61.313 62.300 -0.157 0.000 0.865 83 V CB 1.743 33.458 31.823 -0.180 0.000 0.995 83 V HN 0.827 nan 8.190 nan 0.000 0.424 84 N N 2.401 121.038 118.700 -0.106 0.000 2.314 84 N HA 0.588 5.328 4.740 0.000 0.000 0.304 84 N C -1.183 174.325 175.510 -0.003 0.000 1.073 84 N CA -0.565 52.455 53.050 -0.050 0.000 0.822 84 N CB 1.286 39.742 38.487 -0.052 0.000 1.280 84 N HN 0.900 nan 8.380 nan 0.000 0.489 85 H N 1.945 120.953 119.070 -0.103 0.000 3.017 85 H HA 0.123 4.679 4.556 0.000 0.000 0.346 85 H C 0.006 175.312 175.328 -0.038 0.000 1.286 85 H CA -0.637 55.357 56.048 -0.091 0.000 1.120 85 H CB 1.723 31.414 29.762 -0.117 0.000 1.860 85 H HN 0.366 nan 8.280 nan 0.000 0.542 86 V N 2.244 121.880 119.914 -0.464 0.000 2.568 86 V HA -0.199 3.921 4.120 0.000 0.000 0.253 86 V C 2.045 178.090 176.094 -0.082 0.000 1.072 86 V CA 2.887 65.037 62.300 -0.251 0.000 1.084 86 V CB -0.619 31.033 31.823 -0.284 0.000 0.676 86 V HN 0.886 nan 8.190 nan 0.000 0.469 87 T N -2.129 112.450 114.554 0.041 0.000 3.148 87 T HA 0.209 4.559 4.350 0.000 0.000 0.253 87 T C 0.418 175.174 174.700 0.093 0.000 1.134 87 T CA 0.114 62.291 62.100 0.128 0.000 1.051 87 T CB -0.375 68.643 68.868 0.250 0.000 0.959 87 T HN 0.352 nan 8.240 nan 0.000 0.525 88 L N 1.066 122.332 121.223 0.071 0.000 2.333 88 L HA 0.455 4.795 4.340 0.000 0.000 0.280 88 L C 0.985 177.865 176.870 0.016 0.000 1.004 88 L CA -0.785 54.081 54.840 0.042 0.000 0.820 88 L CB 2.007 44.089 42.059 0.039 0.000 1.247 88 L HN -0.013 nan 8.230 nan 0.000 0.416 89 S N 0.971 116.679 115.700 0.012 0.000 2.387 89 S HA 0.003 4.473 4.470 0.000 0.000 0.226 89 S C 0.516 175.115 174.600 -0.002 0.000 1.026 89 S CA 0.873 59.075 58.200 0.003 0.000 0.972 89 S CB 0.037 63.240 63.200 0.005 0.000 0.814 89 S HN 0.562 nan 8.310 nan 0.000 0.477 90 Q N 0.584 120.384 119.800 -0.000 0.000 2.394 90 Q HA 0.403 4.743 4.340 0.000 0.000 0.273 90 Q C -2.946 173.049 176.000 -0.007 0.000 1.089 90 Q CA -2.589 53.211 55.803 -0.005 0.000 0.812 90 Q CB 1.136 29.872 28.738 -0.003 0.000 1.353 90 Q HN 0.085 nan 8.270 nan 0.000 0.438 91 P HA 0.044 nan 4.420 nan 0.000 0.267 91 P C -0.402 176.886 177.300 -0.020 0.000 1.209 91 P CA -0.014 63.071 63.100 -0.025 0.000 0.763 91 P CB 0.780 32.459 31.700 -0.035 0.000 0.816 92 K N 4.211 124.597 120.400 -0.023 0.000 2.350 92 K HA 0.256 4.577 4.320 0.000 0.000 0.279 92 K C -0.310 176.281 176.600 -0.016 0.000 1.027 92 K CA -0.361 55.918 56.287 -0.014 0.000 0.969 92 K CB 0.152 32.645 32.500 -0.013 0.000 0.954 92 K HN 0.451 nan 8.250 nan 0.000 0.474 93 I N 4.819 125.389 120.570 -0.001 0.000 2.362 93 I HA 0.204 4.374 4.170 0.000 0.000 0.289 93 I C -0.789 175.344 176.117 0.027 0.000 0.994 93 I CA -1.145 60.160 61.300 0.008 0.000 1.158 93 I CB 1.879 39.886 38.000 0.012 0.000 1.315 93 I HN 0.261 nan 8.210 nan 0.000 0.451 94 V N 6.778 126.716 119.914 0.041 0.000 2.378 94 V HA 0.330 4.450 4.120 0.000 0.000 0.288 94 V C 0.211 176.369 176.094 0.106 0.000 1.016 94 V CA -0.942 61.400 62.300 0.070 0.000 0.840 94 V CB 1.613 33.482 31.823 0.077 0.000 0.994 94 V HN 0.576 nan 8.190 nan 0.000 0.431 95 K N 2.692 123.160 120.400 0.114 0.000 2.237 95 K HA 0.183 4.503 4.320 0.000 0.000 0.270 95 K C -0.537 176.203 176.600 0.233 0.000 1.015 95 K CA -0.414 55.966 56.287 0.155 0.000 0.949 95 K CB 1.436 33.998 32.500 0.103 0.000 0.976 95 K HN 0.699 nan 8.250 nan 0.000 0.472 96 W N 3.107 124.469 121.300 0.103 0.000 2.322 96 W HA 0.111 4.771 4.660 0.000 0.000 0.307 96 W C -0.584 176.009 176.519 0.125 0.000 1.220 96 W CA -0.504 56.912 57.345 0.119 0.000 1.210 96 W CB 0.489 30.033 29.460 0.140 0.000 1.223 96 W HN 0.443 nan 8.180 nan 0.000 0.511 97 D N 4.869 125.030 120.400 -0.399 0.000 2.471 97 D HA 0.253 4.893 4.640 0.000 0.000 0.245 97 D C 1.132 177.000 176.300 -0.720 0.000 1.116 97 D CA -0.431 53.274 54.000 -0.491 0.000 0.853 97 D CB 1.130 41.827 40.800 -0.172 0.000 1.123 97 D HN 0.552 nan 8.370 nan 0.000 0.540 98 R N 2.084 121.999 120.500 -0.975 0.000 2.204 98 R HA -0.141 4.199 4.340 0.000 0.000 0.253 98 R C 0.194 176.393 176.300 -0.169 0.000 1.172 98 R CA 1.232 56.964 56.100 -0.615 0.000 0.994 98 R CB -0.026 30.011 30.300 -0.439 0.000 0.874 98 R HN 0.490 nan 8.270 nan 0.000 0.462 99 D N -0.422 119.889 120.400 -0.148 0.000 2.339 99 D HA 0.125 4.765 4.640 0.000 0.000 0.217 99 D C 0.669 176.968 176.300 -0.002 0.000 1.050 99 D CA 0.671 54.644 54.000 -0.046 0.000 0.856 99 D CB 0.331 41.101 40.800 -0.050 0.000 0.922 99 D HN 0.221 nan 8.370 nan 0.000 0.518 100 M N 0.000 119.612 119.600 0.020 0.000 2.572 100 M HA 0.000 4.480 4.480 0.000 0.000 0.227 100 M CA 0.000 55.340 55.300 0.067 0.000 0.988 100 M CB 0.000 32.630 32.600 0.051 0.000 1.302 100 M HN 0.000 nan 8.290 nan 0.000 0.411