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 2av1_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 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N 2.739 123.303 120.570 -0.010 0.000 2.821 1 I HA -0.104 1.825 4.170 -3.736 0.000 0.294 1 I C -0.217 175.946 176.117 0.077 0.000 1.210 1 I CA 1.151 62.446 61.300 -0.009 0.000 1.430 1 I CB 0.225 38.157 38.000 -0.114 0.000 1.356 1 I HN 0.523 nan 8.210 nan 0.000 0.563 2 Q N 7.400 127.266 119.800 0.111 0.000 2.274 2 Q HA 0.509 2.607 4.340 -3.736 0.000 0.268 2 Q C -1.153 174.969 176.000 0.203 0.000 1.015 2 Q CA -0.820 55.105 55.803 0.203 0.000 0.775 2 Q CB 2.489 31.327 28.738 0.167 0.000 1.256 2 Q HN 0.549 nan 8.270 nan 0.000 0.442 3 R N 1.177 121.842 120.500 0.274 0.000 2.534 3 R HA 0.443 2.542 4.340 -3.736 0.000 0.301 3 R C -0.613 175.790 176.300 0.172 0.000 0.961 3 R CA -0.693 55.526 56.100 0.198 0.000 0.871 3 R CB 1.799 32.207 30.300 0.180 0.000 1.170 3 R HN 0.437 nan 8.270 nan 0.000 0.446 4 T N 5.162 119.779 114.554 0.104 0.000 2.928 4 T HA 0.097 2.205 4.350 -3.736 0.000 0.305 4 T C -2.004 172.691 174.700 -0.009 0.000 1.035 4 T CA -0.831 61.285 62.100 0.027 0.000 1.145 4 T CB 0.370 69.267 68.868 0.049 0.000 0.963 4 T HN 0.332 nan 8.240 nan 0.000 0.545 5 P HA 0.193 nan 4.420 nan 0.000 0.271 5 P C -0.353 176.947 177.300 -0.001 0.000 1.220 5 P CA -0.370 62.704 63.100 -0.044 0.000 0.768 5 P CB 0.621 32.132 31.700 -0.315 0.000 0.848 6 K N 2.968 123.400 120.400 0.053 0.000 2.237 6 K HA 0.452 2.530 4.320 -3.736 0.000 0.270 6 K C 0.124 176.743 176.600 0.032 0.000 1.015 6 K CA -0.329 55.984 56.287 0.044 0.000 0.949 6 K CB 0.450 32.988 32.500 0.062 0.000 0.976 6 K HN 0.445 nan 8.250 nan 0.000 0.472 7 I N 2.219 122.821 120.570 0.053 0.000 2.533 7 I HA 0.183 2.112 4.170 -3.736 0.000 0.290 7 I C -0.685 175.523 176.117 0.151 0.000 1.056 7 I CA -0.680 60.665 61.300 0.075 0.000 1.057 7 I CB 2.001 40.024 38.000 0.038 0.000 1.240 7 I HN 0.416 nan 8.210 nan 0.000 0.423 8 Q N 4.996 124.952 119.800 0.259 0.000 2.337 8 Q HA 0.642 2.740 4.340 -3.736 0.000 0.270 8 Q C -1.372 174.907 176.000 0.465 0.000 1.043 8 Q CA -0.795 55.221 55.803 0.355 0.000 0.794 8 Q CB 3.701 32.669 28.738 0.384 0.000 1.281 8 Q HN 0.475 nan 8.270 nan 0.000 0.446 9 V N 4.469 124.637 119.914 0.423 0.000 2.487 9 V HA 0.785 2.663 4.120 -3.736 0.000 0.298 9 V C -1.881 174.496 176.094 0.471 0.000 1.028 9 V CA -0.224 62.260 62.300 0.307 0.000 0.860 9 V CB 0.949 32.895 31.823 0.205 0.000 0.991 9 V HN 0.785 nan 8.190 nan 0.000 0.427 10 Y N 2.362 122.749 120.300 0.144 0.000 2.779 10 Y HA 0.777 3.077 4.550 -3.751 0.000 0.340 10 Y C -0.610 175.307 175.900 0.029 0.000 1.252 10 Y CA -0.669 57.574 58.100 0.238 0.000 1.072 10 Y CB 0.668 39.250 38.460 0.204 0.000 1.343 10 Y HN 0.681 nan 8.280 nan 0.000 0.450 11 S N 0.552 116.434 115.700 0.303 0.000 2.593 11 S HA 0.479 2.707 4.470 -3.736 0.000 0.297 11 S C 0.722 175.448 174.600 0.209 0.000 1.112 11 S CA -0.523 57.763 58.200 0.144 0.000 1.043 11 S CB 2.301 65.689 63.200 0.314 0.000 1.054 11 S HN 1.019 nan 8.310 nan 0.000 0.516 12 R N 0.666 121.229 120.500 0.105 0.000 2.080 12 R HA -0.089 2.010 4.340 -3.736 0.000 0.236 12 R C 0.211 176.393 176.300 -0.196 0.000 1.137 12 R CA 1.420 57.485 56.100 -0.059 0.000 0.943 12 R CB -0.222 29.999 30.300 -0.133 0.000 0.846 12 R HN 0.771 nan 8.270 nan 0.000 0.431 13 H N -0.348 118.828 119.070 0.177 0.000 2.616 13 H HA 0.308 2.625 4.556 -3.731 0.000 0.353 13 H C -2.274 173.157 175.328 0.172 0.000 1.170 13 H CA -2.678 53.455 56.048 0.141 0.000 1.212 13 H CB 1.230 31.059 29.762 0.112 0.000 1.653 13 H HN 0.074 nan 8.280 nan 0.000 0.537 14 P HA -0.052 nan 4.420 nan 0.000 0.261 14 P C -0.559 176.876 177.300 0.225 0.000 1.165 14 P CA 0.216 63.442 63.100 0.210 0.000 0.759 14 P CB 0.161 31.949 31.700 0.145 0.000 0.772 15 A N 3.865 126.846 122.820 0.268 0.000 2.409 15 A HA 0.282 2.360 4.320 -3.736 0.000 0.262 15 A C 0.171 177.850 177.584 0.159 0.000 1.113 15 A CA -0.026 52.183 52.037 0.287 0.000 0.790 15 A CB 0.034 19.341 19.000 0.512 0.000 1.046 15 A HN 0.553 nan 8.150 nan 0.000 0.496 16 E N 2.156 122.410 120.200 0.091 0.000 2.260 16 E HA 0.152 2.260 4.350 -3.736 0.000 0.266 16 E C -1.129 175.479 176.600 0.013 0.000 0.887 16 E CA -0.998 55.430 56.400 0.047 0.000 0.777 16 E CB 1.296 31.012 29.700 0.027 0.000 1.205 16 E HN 0.740 nan 8.360 nan 0.000 0.414 17 N N 1.089 119.804 118.700 0.024 0.000 2.357 17 N HA 0.016 2.515 4.740 -3.736 0.000 0.257 17 N C 1.081 176.580 175.510 -0.019 0.000 1.250 17 N CA 1.479 54.534 53.050 0.009 0.000 0.862 17 N CB 0.827 39.331 38.487 0.029 0.000 1.066 17 N HN 0.935 nan 8.380 nan 0.000 0.468 18 G N 1.097 109.872 108.800 -0.042 0.000 2.179 18 G HA2 -0.303 1.415 3.960 -3.736 0.000 0.260 18 G HA3 -0.303 1.415 3.960 -3.736 0.000 0.260 18 G C -0.183 174.675 174.900 -0.069 0.000 0.977 18 G CA 0.190 45.262 45.100 -0.047 0.000 0.641 18 G HN 0.568 nan 8.290 nan 0.000 0.533 19 K N 1.332 121.679 120.400 -0.089 0.000 2.244 19 K HA 0.560 2.639 4.320 -3.736 0.000 0.260 19 K C 0.569 177.077 176.600 -0.153 0.000 0.951 19 K CA 0.027 56.254 56.287 -0.099 0.000 0.826 19 K CB 1.779 34.236 32.500 -0.071 0.000 1.108 19 K HN 0.400 nan 8.250 nan 0.000 0.433 20 S N 2.523 118.138 115.700 -0.141 0.000 2.560 20 S HA 0.143 2.372 4.470 -3.736 0.000 0.284 20 S C 0.102 174.622 174.600 -0.134 0.000 1.327 20 S CA -0.355 57.742 58.200 -0.172 0.000 1.055 20 S CB 0.590 63.711 63.200 -0.133 0.000 0.868 20 S HN 0.706 nan 8.310 nan 0.000 0.506 21 N N 0.002 118.607 118.700 -0.158 0.000 3.439 21 N HA 0.545 3.043 4.740 -3.736 0.000 0.313 21 N C -2.141 173.433 175.510 0.107 0.000 1.598 21 N CA -0.745 52.358 53.050 0.089 0.000 0.830 21 N CB 1.043 39.553 38.487 0.037 0.000 1.849 21 N HN 0.607 nan 8.380 nan 0.000 0.598 22 F N 0.854 120.965 119.950 0.268 0.000 2.547 22 F HA 0.497 2.787 4.527 -3.728 0.000 0.316 22 F C -0.196 175.581 175.800 -0.038 0.000 1.121 22 F CA -0.742 57.352 58.000 0.157 0.000 0.911 22 F CB 1.696 40.729 39.000 0.054 0.000 1.179 22 F HN 0.245 nan 8.300 nan 0.000 0.443 23 L N 4.849 125.886 121.223 -0.310 0.000 2.289 23 L HA 0.548 2.646 4.340 -3.736 0.000 0.285 23 L C -0.961 175.671 176.870 -0.396 0.000 1.049 23 L CA -0.074 54.264 54.840 -0.837 0.000 0.804 23 L CB 0.470 41.529 42.059 -1.668 0.000 1.195 23 L HN 0.454 nan 8.230 nan 0.000 0.428 24 N N 3.658 122.075 118.700 -0.471 0.000 2.321 24 N HA 0.395 2.893 4.740 -3.736 0.000 0.299 24 N C -1.526 173.764 175.510 -0.366 0.000 1.048 24 N CA -0.343 52.456 53.050 -0.418 0.000 0.836 24 N CB 1.869 39.847 38.487 -0.848 0.000 1.269 24 N HN 0.642 nan 8.380 nan 0.000 0.486 25 c N 3.704 122.269 118.600 -0.059 0.000 2.321 25 c HA 0.410 2.739 4.570 -3.736 0.000 0.323 25 c C -0.900 173.358 174.090 0.280 0.000 1.191 25 c CA -0.748 55.623 56.329 0.070 0.000 1.455 25 c CB -1.353 41.184 42.510 0.045 0.000 2.083 25 c HN 0.651 nan 8.230 nan 0.000 0.442 26 Y N 6.496 126.929 120.300 0.221 0.000 2.341 26 Y HA 0.579 2.808 4.550 -3.868 0.000 0.340 26 Y C -0.064 176.000 175.900 0.273 0.000 0.997 26 Y CA -0.524 57.764 58.100 0.315 0.000 1.149 26 Y CB 1.197 39.913 38.460 0.426 0.000 1.171 26 Y HN 0.636 nan 8.280 nan 0.000 0.494 27 V N 3.648 123.517 119.914 -0.076 0.000 2.459 27 V HA 0.921 2.799 4.120 -3.736 0.000 0.295 27 V C -0.496 175.584 176.094 -0.024 0.000 1.029 27 V CA -0.410 61.848 62.300 -0.071 0.000 0.874 27 V CB 0.813 32.565 31.823 -0.119 0.000 0.985 27 V HN 0.829 nan 8.190 nan 0.000 0.438 28 S N 1.675 117.411 115.700 0.059 0.000 2.671 28 S HA 0.845 3.074 4.470 -3.736 0.000 0.277 28 S C 0.634 175.374 174.600 0.233 0.000 1.165 28 S CA -0.074 58.197 58.200 0.119 0.000 0.822 28 S CB 1.216 64.315 63.200 -0.167 0.000 1.150 28 S HN 2.601 nan 8.310 nan 0.000 0.479 29 G N 0.367 109.241 108.800 0.124 0.000 2.179 29 G HA2 -0.193 1.526 3.960 -3.736 0.000 0.257 29 G HA3 -0.193 1.526 3.960 -3.736 0.000 0.257 29 G C -0.250 174.736 174.900 0.144 0.000 1.010 29 G CA 0.774 45.935 45.100 0.101 0.000 0.736 29 G HN 1.624 nan 8.290 nan 0.000 0.513 30 F N -1.158 118.847 119.950 0.093 0.000 2.507 30 F HA 0.912 3.202 4.527 -3.728 0.000 0.327 30 F C -0.023 175.947 175.800 0.284 0.000 1.068 30 F CA -1.986 56.039 58.000 0.041 0.000 0.965 30 F CB 1.580 40.434 39.000 -0.244 0.000 1.192 30 F HN 0.161 nan 8.300 nan 0.000 0.476 31 H N 1.586 120.903 119.070 0.411 0.000 3.086 31 H HA 0.337 2.649 4.556 -3.739 0.000 0.353 31 H C -2.961 172.661 175.328 0.490 0.000 1.134 31 H CA -1.509 54.809 56.048 0.449 0.000 1.248 31 H CB 3.205 33.100 29.762 0.221 0.000 1.878 31 H HN 0.476 nan 8.280 nan 0.000 0.527 32 P HA 0.023 nan 4.420 nan 0.000 0.288 32 P C 0.593 177.975 177.300 0.137 0.000 1.291 32 P CA -0.042 63.157 63.100 0.165 0.000 0.766 32 P CB 0.848 32.626 31.700 0.130 0.000 1.242 33 S N -2.947 112.591 115.700 -0.270 0.000 2.501 33 S HA 0.033 2.262 4.470 -3.736 0.000 0.220 33 S C 0.359 174.931 174.600 -0.047 0.000 0.997 33 S CA 0.035 57.932 58.200 -0.504 0.000 0.919 33 S CB -0.864 61.517 63.200 -1.365 0.000 0.778 33 S HN 0.273 nan 8.310 nan 0.000 0.523 34 D N 1.787 122.153 120.400 -0.057 0.000 2.434 34 D HA 0.448 2.846 4.640 -3.736 0.000 0.252 34 D C -0.561 175.737 176.300 -0.003 0.000 1.185 34 D CA 0.558 54.527 54.000 -0.051 0.000 0.886 34 D CB 0.492 41.239 40.800 -0.088 0.000 1.148 34 D HN 0.420 nan 8.370 nan 0.000 0.483 35 I N 1.063 121.611 120.570 -0.036 0.000 2.913 35 I HA 0.240 2.168 4.170 -3.736 0.000 0.302 35 I C -1.214 174.820 176.117 -0.138 0.000 1.246 35 I CA -0.880 60.365 61.300 -0.092 0.000 1.010 35 I CB 2.147 39.955 38.000 -0.320 0.000 1.259 35 I HN 0.150 nan 8.210 nan 0.000 0.434 36 E N 6.053 126.156 120.200 -0.161 0.000 2.129 36 E HA 0.558 2.666 4.350 -3.736 0.000 0.268 36 E C -1.972 174.459 176.600 -0.282 0.000 0.900 36 E CA -0.574 55.719 56.400 -0.178 0.000 0.755 36 E CB 1.704 31.333 29.700 -0.119 0.000 1.117 36 E HN 0.400 nan 8.360 nan 0.000 0.410 37 V N 5.165 124.819 119.914 -0.434 0.000 2.407 37 V HA 0.340 2.218 4.120 -3.736 0.000 0.291 37 V C -0.642 175.184 176.094 -0.446 0.000 1.018 37 V CA -0.867 61.056 62.300 -0.628 0.000 0.842 37 V CB 1.707 32.688 31.823 -1.403 0.000 0.996 37 V HN 0.740 nan 8.190 nan 0.000 0.426 38 D N 4.115 124.359 120.400 -0.260 0.000 2.350 38 D HA 0.574 2.972 4.640 -3.736 0.000 0.245 38 D C -0.566 175.671 176.300 -0.105 0.000 1.036 38 D CA -0.336 53.577 54.000 -0.145 0.000 0.848 38 D CB 2.933 43.678 40.800 -0.091 0.000 1.307 38 D HN 0.306 nan 8.370 nan 0.000 0.469 39 L N 1.813 123.001 121.223 -0.058 0.000 2.312 39 L HA 0.440 2.538 4.340 -3.736 0.000 0.281 39 L C -0.168 176.701 176.870 -0.002 0.000 1.070 39 L CA -0.612 54.208 54.840 -0.034 0.000 0.805 39 L CB 0.894 42.926 42.059 -0.044 0.000 1.174 39 L HN 0.118 nan 8.230 nan 0.000 0.434 40 L N 3.720 124.956 121.223 0.022 0.000 2.346 40 L HA 0.532 2.631 4.340 -3.736 0.000 0.276 40 L C -0.316 176.566 176.870 0.020 0.000 1.006 40 L CA -0.650 54.199 54.840 0.016 0.000 0.817 40 L CB 1.956 44.015 42.059 -0.000 0.000 1.272 40 L HN 0.523 nan 8.230 nan 0.000 0.421 41 K N 3.524 123.897 120.400 -0.044 0.000 2.394 41 K HA 0.273 2.352 4.320 -3.736 0.000 0.260 41 K C -0.247 176.234 176.600 -0.198 0.000 0.967 41 K CA -0.474 55.665 56.287 -0.246 0.000 0.855 41 K CB 0.645 33.073 32.500 -0.120 0.000 1.101 41 K HN 0.630 nan 8.250 nan 0.000 0.433 42 N N 3.318 121.876 118.700 -0.237 0.000 2.710 42 N HA -0.236 2.263 4.740 -3.736 0.000 0.249 42 N C 0.514 175.983 175.510 -0.068 0.000 1.059 42 N CA 1.557 54.532 53.050 -0.125 0.000 0.720 42 N CB -1.184 37.241 38.487 -0.104 0.000 0.983 42 N HN 1.103 nan 8.380 nan 0.000 0.544 43 G N -1.582 107.185 108.800 -0.055 0.000 2.194 43 G HA2 -0.266 1.453 3.960 -3.736 0.000 0.236 43 G HA3 -0.266 1.453 3.960 -3.736 0.000 0.236 43 G C -0.316 174.568 174.900 -0.026 0.000 0.987 43 G CA 0.369 45.450 45.100 -0.030 0.000 0.635 43 G HN 0.449 nan 8.290 nan 0.000 0.520 44 E N 0.179 120.361 120.200 -0.031 0.000 2.207 44 E HA 0.418 2.527 4.350 -3.736 0.000 0.270 44 E C 0.160 176.752 176.600 -0.014 0.000 0.927 44 E CA -1.023 55.364 56.400 -0.020 0.000 0.799 44 E CB 1.700 31.389 29.700 -0.018 0.000 1.172 44 E HN 0.343 nan 8.360 nan 0.000 0.404 45 R N 2.493 122.987 120.500 -0.012 0.000 2.458 45 R HA 0.089 2.187 4.340 -3.736 0.000 0.303 45 R C -0.042 176.259 176.300 0.001 0.000 1.013 45 R CA -0.017 56.077 56.100 -0.009 0.000 1.026 45 R CB 0.016 30.308 30.300 -0.013 0.000 0.948 45 R HN 0.459 nan 8.270 nan 0.000 0.417 46 I N 4.865 125.441 120.570 0.009 0.000 2.496 46 I HA -0.051 1.877 4.170 -3.736 0.000 0.285 46 I C 1.382 177.505 176.117 0.010 0.000 1.080 46 I CA -0.007 61.304 61.300 0.020 0.000 1.404 46 I CB 1.321 39.341 38.000 0.033 0.000 1.403 46 I HN 0.683 nan 8.210 nan 0.000 0.539 47 E N 4.428 124.635 120.200 0.011 0.000 2.086 47 E HA -0.038 2.070 4.350 -3.736 0.000 0.190 47 E C 0.517 177.120 176.600 0.004 0.000 0.975 47 E CA 0.884 57.289 56.400 0.007 0.000 0.813 47 E CB 0.145 29.849 29.700 0.006 0.000 0.768 47 E HN 0.424 nan 8.360 nan 0.000 0.457 48 K N 1.538 121.939 120.400 0.001 0.000 2.244 48 K HA 0.269 2.347 4.320 -3.736 0.000 0.263 48 K C -1.284 175.301 176.600 -0.024 0.000 1.103 48 K CA -0.141 56.140 56.287 -0.009 0.000 0.966 48 K CB 0.655 33.152 32.500 -0.005 0.000 1.429 48 K HN -0.197 nan 8.250 nan 0.000 0.434 49 V N 3.403 123.297 119.914 -0.033 0.000 2.577 49 V HA 0.275 2.154 4.120 -3.736 0.000 0.303 49 V C -0.391 175.622 176.094 -0.135 0.000 1.042 49 V CA -0.864 61.401 62.300 -0.058 0.000 0.872 49 V CB 1.850 33.687 31.823 0.024 0.000 0.998 49 V HN 0.669 nan 8.190 nan 0.000 0.423 50 E N 2.449 122.401 120.200 -0.413 0.000 2.243 50 E HA 0.722 2.830 4.350 -3.736 0.000 0.260 50 E C -1.226 174.945 176.600 -0.716 0.000 0.985 50 E CA -0.791 55.252 56.400 -0.596 0.000 0.858 50 E CB 2.073 31.308 29.700 -0.775 0.000 1.210 50 E HN 0.956 nan 8.360 nan 0.000 0.411 51 H N -2.442 116.293 119.070 -0.559 0.000 2.895 51 H HA 0.448 2.758 4.556 -3.744 0.000 0.373 51 H C -0.714 174.553 175.328 -0.102 0.000 1.174 51 H CA -1.087 54.655 56.048 -0.510 0.000 1.144 51 H CB 0.968 30.052 29.762 -1.131 0.000 1.793 51 H HN 0.417 nan 8.280 nan 0.000 0.551 52 S N 1.010 116.808 115.700 0.163 0.000 2.580 52 S HA 0.053 2.281 4.470 -3.736 0.000 0.266 52 S C -0.288 174.396 174.600 0.139 0.000 1.354 52 S CA -0.596 57.702 58.200 0.162 0.000 1.008 52 S CB 0.307 63.635 63.200 0.213 0.000 0.898 52 S HN 0.689 nan 8.310 nan 0.000 0.555 53 D N 1.133 121.584 120.400 0.085 0.000 2.351 53 D HA 0.183 2.582 4.640 -3.736 0.000 0.251 53 D C 0.112 176.454 176.300 0.071 0.000 1.137 53 D CA -0.359 53.685 54.000 0.072 0.000 0.879 53 D CB 0.641 41.461 40.800 0.033 0.000 1.181 53 D HN 0.499 nan 8.370 nan 0.000 0.448 54 L N 2.248 123.521 121.223 0.082 0.000 2.601 54 L HA -0.003 2.096 4.340 -3.736 0.000 0.277 54 L C 0.281 177.156 176.870 0.008 0.000 1.219 54 L CA 1.107 55.975 54.840 0.047 0.000 0.915 54 L CB 0.142 42.224 42.059 0.039 0.000 1.160 54 L HN 0.288 nan 8.230 nan 0.000 0.494 55 S N 3.624 119.223 115.700 -0.170 0.000 2.806 55 S HA 0.898 3.126 4.470 -3.736 0.000 0.306 55 S C -1.196 173.156 174.600 -0.413 0.000 1.167 55 S CA -0.434 57.560 58.200 -0.344 0.000 0.847 55 S CB 0.957 63.848 63.200 -0.516 0.000 1.216 55 S HN 0.512 nan 8.310 nan 0.000 0.532 56 F N -0.830 118.903 119.950 -0.362 0.000 2.668 56 F HA 0.790 3.087 4.527 -3.716 0.000 0.309 56 F C -0.290 175.533 175.800 0.039 0.000 1.117 56 F CA -0.942 56.913 58.000 -0.242 0.000 0.951 56 F CB 0.858 39.632 39.000 -0.376 0.000 1.323 56 F HN 0.373 nan 8.300 nan 0.000 0.451 57 S N 0.780 116.651 115.700 0.284 0.000 2.686 57 S HA 0.287 2.516 4.470 -3.736 0.000 0.270 57 S C 0.999 175.597 174.600 -0.003 0.000 1.194 57 S CA -0.903 57.388 58.200 0.152 0.000 0.990 57 S CB 1.142 64.414 63.200 0.120 0.000 1.029 57 S HN 0.671 nan 8.310 nan 0.000 0.560 58 K N 1.136 121.472 120.400 -0.106 0.000 2.173 58 K HA -0.177 1.901 4.320 -3.736 0.000 0.207 58 K C 0.908 177.264 176.600 -0.406 0.000 1.046 58 K CA 1.720 57.856 56.287 -0.253 0.000 0.929 58 K CB -0.393 32.005 32.500 -0.169 0.000 0.720 58 K HN 0.663 nan 8.250 nan 0.000 0.453 59 D N -1.808 118.454 120.400 -0.230 0.000 2.325 59 D HA -0.102 2.296 4.640 -3.736 0.000 0.225 59 D C -0.035 176.242 176.300 -0.039 0.000 1.096 59 D CA -0.149 53.748 54.000 -0.172 0.000 0.844 59 D CB -0.479 40.300 40.800 -0.035 0.000 0.925 59 D HN 0.370 nan 8.370 nan 0.000 0.513 60 W N 0.008 121.281 121.300 -0.045 0.000 1.619 60 W HA -0.282 2.142 4.660 -3.727 0.000 0.250 60 W C 0.363 176.650 176.519 -0.387 0.000 1.014 60 W CA 0.435 57.632 57.345 -0.246 0.000 0.427 60 W CB -2.418 26.840 29.460 -0.337 0.000 2.027 60 W HN 0.197 nan 8.180 nan 0.000 1.216 61 S N 0.745 116.424 115.700 -0.036 0.000 2.580 61 S HA 0.611 2.839 4.470 -3.736 0.000 0.274 61 S C -0.144 174.266 174.600 -0.316 0.000 1.329 61 S CA -0.660 57.448 58.200 -0.153 0.000 1.036 61 S CB 0.888 64.087 63.200 -0.001 0.000 0.919 61 S HN 0.057 nan 8.310 nan 0.000 0.515 62 F N 1.660 121.391 119.950 -0.366 0.000 2.380 62 F HA 0.554 2.829 4.527 -3.754 0.000 0.325 62 F C 0.257 175.694 175.800 -0.605 0.000 1.136 62 F CA -0.555 57.086 58.000 -0.598 0.000 1.171 62 F CB 0.635 39.003 39.000 -1.053 0.000 1.230 62 F HN 0.752 nan 8.300 nan 0.000 0.554 63 Y N -0.615 119.681 120.300 -0.008 0.000 2.544 63 Y HA 0.812 5.439 4.550 0.128 0.000 0.342 63 Y C -1.988 174.086 175.900 0.291 0.000 1.062 63 Y CA -1.777 56.395 58.100 0.120 0.000 1.023 63 Y CB 1.090 39.611 38.460 0.101 0.000 1.308 63 Y HN 0.469 nan 8.280 nan 0.000 0.457 64 L N 3.435 124.975 121.223 0.528 0.000 2.434 64 L HA 0.546 2.645 4.340 -3.736 0.000 0.260 64 L C -1.681 175.515 176.870 0.544 0.000 0.983 64 L CA -1.105 54.012 54.840 0.462 0.000 0.820 64 L CB 2.687 45.010 42.059 0.440 0.000 1.361 64 L HN 0.758 nan 8.230 nan 0.000 0.410 65 L N 2.176 123.689 121.223 0.483 0.000 2.305 65 L HA 0.534 2.633 4.340 -3.736 0.000 0.284 65 L C -1.361 175.719 176.870 0.350 0.000 1.013 65 L CA 0.054 55.194 54.840 0.499 0.000 0.819 65 L CB 1.004 43.296 42.059 0.387 0.000 1.227 65 L HN 0.257 nan 8.230 nan 0.000 0.417 66 Y N 5.376 125.851 120.300 0.291 0.000 2.342 66 Y HA 0.613 2.919 4.550 -3.740 0.000 0.334 66 Y C -0.626 175.382 175.900 0.180 0.000 1.067 66 Y CA -0.174 58.029 58.100 0.171 0.000 1.128 66 Y CB 1.378 39.871 38.460 0.054 0.000 1.200 66 Y HN 0.579 nan 8.280 nan 0.000 0.464 67 Y N -0.887 119.492 120.300 0.133 0.000 2.581 67 Y HA 0.745 3.050 4.550 -3.741 0.000 0.337 67 Y C -1.028 174.941 175.900 0.115 0.000 1.108 67 Y CA -1.272 56.873 58.100 0.075 0.000 1.033 67 Y CB 1.779 40.272 38.460 0.055 0.000 1.318 67 Y HN 0.505 nan 8.280 nan 0.000 0.459 68 T N 1.283 115.971 114.554 0.224 0.000 2.956 68 T HA 0.332 2.440 4.350 -3.736 0.000 0.312 68 T C -1.401 173.300 174.700 0.002 0.000 1.151 68 T CA -0.634 61.532 62.100 0.110 0.000 1.024 68 T CB 1.326 70.176 68.868 -0.031 0.000 1.140 68 T HN 0.802 nan 8.240 nan 0.000 0.473 69 E N 2.517 122.580 120.200 -0.229 0.000 2.452 69 E HA 0.431 2.539 4.350 -3.736 0.000 0.261 69 E C -0.504 176.017 176.600 -0.131 0.000 0.987 69 E CA 0.487 56.542 56.400 -0.576 0.000 0.926 69 E CB 0.246 29.652 29.700 -0.489 0.000 0.934 69 E HN 0.422 nan 8.360 nan 0.000 0.452 70 F N -0.675 119.038 119.950 -0.395 0.000 2.686 70 F HA 0.534 2.821 4.527 -3.734 0.000 0.311 70 F C -1.147 174.518 175.800 -0.225 0.000 1.128 70 F CA -1.346 56.484 58.000 -0.284 0.000 0.946 70 F CB 1.081 39.837 39.000 -0.407 0.000 1.336 70 F HN 0.078 nan 8.300 nan 0.000 0.457 71 T N 4.293 118.599 114.554 -0.413 0.000 2.809 71 T HA 0.503 2.611 4.350 -3.736 0.000 0.296 71 T C -2.785 171.612 174.700 -0.504 0.000 1.015 71 T CA -1.130 60.672 62.100 -0.496 0.000 0.954 71 T CB 1.317 70.056 68.868 -0.215 0.000 0.950 71 T HN 0.449 nan 8.240 nan 0.000 0.450 72 P HA 0.285 nan 4.420 nan 0.000 0.271 72 P C -0.219 177.097 177.300 0.027 0.000 1.218 72 P CA -0.256 62.715 63.100 -0.214 0.000 0.780 72 P CB 0.676 32.340 31.700 -0.060 0.000 0.901 73 T N -2.798 111.863 114.554 0.178 0.000 2.888 73 T HA 0.253 2.361 4.350 -3.736 0.000 0.288 73 T C 1.045 175.834 174.700 0.149 0.000 1.063 73 T CA -0.697 61.477 62.100 0.122 0.000 1.010 73 T CB 1.654 70.589 68.868 0.112 0.000 1.214 73 T HN 0.423 nan 8.240 nan 0.000 0.533 74 E N 0.355 120.610 120.200 0.093 0.000 2.085 74 E HA -0.175 1.933 4.350 -3.736 0.000 0.194 74 E C 1.547 178.196 176.600 0.083 0.000 0.994 74 E CA 1.325 57.770 56.400 0.074 0.000 0.801 74 E CB 0.005 29.732 29.700 0.045 0.000 0.743 74 E HN 0.634 nan 8.360 nan 0.000 0.453 75 K N 0.073 120.522 120.400 0.082 0.000 2.308 75 K HA 0.063 2.142 4.320 -3.736 0.000 0.197 75 K C 0.101 176.744 176.600 0.072 0.000 1.049 75 K CA 0.036 56.361 56.287 0.064 0.000 0.991 75 K CB 0.417 32.941 32.500 0.040 0.000 0.836 75 K HN 0.025 nan 8.250 nan 0.000 0.500 76 D N 2.763 123.229 120.400 0.110 0.000 2.425 76 D HA 0.023 2.422 4.640 -3.736 0.000 0.247 76 D C -0.344 175.986 176.300 0.051 0.000 1.147 76 D CA 0.587 54.609 54.000 0.035 0.000 0.879 76 D CB 0.870 41.710 40.800 0.067 0.000 1.179 76 D HN 0.112 nan 8.370 nan 0.000 0.456 77 E N 1.470 121.606 120.200 -0.108 0.000 2.231 77 E HA 0.363 2.471 4.350 -3.736 0.000 0.277 77 E C -0.796 175.673 176.600 -0.219 0.000 0.999 77 E CA -0.575 55.822 56.400 -0.006 0.000 0.827 77 E CB 1.265 30.968 29.700 0.004 0.000 1.101 77 E HN 0.344 nan 8.360 nan 0.000 0.393 78 Y N 0.180 120.663 120.300 0.306 0.000 2.536 78 Y HA 0.706 3.015 4.550 -3.735 0.000 0.347 78 Y C -0.011 175.995 175.900 0.177 0.000 1.000 78 Y CA -0.779 57.432 58.100 0.184 0.000 1.051 78 Y CB 2.304 40.789 38.460 0.042 0.000 1.259 78 Y HN 0.607 nan 8.280 nan 0.000 0.468 79 A N 0.324 123.276 122.820 0.219 0.000 2.599 79 A HA 0.672 2.751 4.320 -3.736 0.000 0.290 79 A C -1.912 175.714 177.584 0.069 0.000 1.101 79 A CA -0.753 51.373 52.037 0.148 0.000 0.674 79 A CB 1.093 20.151 19.000 0.097 0.000 1.277 79 A HN 0.849 nan 8.150 nan 0.000 0.419 80 c N 0.625 119.253 118.600 0.047 0.000 2.417 80 c HA 0.869 3.197 4.570 -3.736 0.000 0.324 80 c C -0.055 174.020 174.090 -0.025 0.000 1.240 80 c CA -0.452 55.871 56.329 -0.010 0.000 1.632 80 c CB 0.657 43.161 42.510 -0.009 0.000 2.241 80 c HN 0.905 nan 8.230 nan 0.000 0.499 81 R N 4.614 125.076 120.500 -0.064 0.000 2.439 81 R HA 0.766 2.865 4.340 -3.736 0.000 0.310 81 R C -1.824 174.407 176.300 -0.114 0.000 0.955 81 R CA -0.328 55.732 56.100 -0.067 0.000 0.853 81 R CB 1.448 31.715 30.300 -0.055 0.000 1.171 81 R HN 0.657 nan 8.270 nan 0.000 0.449 82 V N 4.152 124.003 119.914 -0.105 0.000 2.604 82 V HA 0.442 2.320 4.120 -3.736 0.000 0.305 82 V C -0.474 175.559 176.094 -0.102 0.000 1.043 82 V CA -0.878 61.334 62.300 -0.147 0.000 0.888 82 V CB 1.924 33.650 31.823 -0.162 0.000 0.995 82 V HN 0.860 nan 8.190 nan 0.000 0.429 83 N N 1.686 120.323 118.700 -0.105 0.000 2.240 83 N HA 0.600 3.099 4.740 -3.736 0.000 0.302 83 N C -1.594 173.906 175.510 -0.017 0.000 1.106 83 N CA -0.584 52.434 53.050 -0.054 0.000 0.778 83 N CB 1.616 40.068 38.487 -0.058 0.000 1.431 83 N HN 0.898 nan 8.380 nan 0.000 0.479 84 H N 1.100 120.108 119.070 -0.102 0.000 3.003 84 H HA 0.097 2.415 4.556 -3.731 0.000 0.327 84 H C 0.579 175.885 175.328 -0.036 0.000 1.353 84 H CA -0.493 55.501 56.048 -0.090 0.000 1.142 84 H CB 1.304 30.994 29.762 -0.120 0.000 1.864 84 H HN 0.331 nan 8.280 nan 0.000 0.529 85 V N 0.588 120.170 119.914 -0.554 0.000 2.469 85 V HA -0.191 1.687 4.120 -3.736 0.000 0.251 85 V C 2.065 178.159 176.094 -0.000 0.000 1.064 85 V CA 2.313 64.486 62.300 -0.213 0.000 1.066 85 V CB -1.727 29.979 31.823 -0.195 0.000 0.667 85 V HN 0.807 nan 8.190 nan 0.000 0.461 86 T N -1.839 112.833 114.554 0.197 0.000 3.163 86 T HA 0.251 2.360 4.350 -3.736 0.000 0.260 86 T C 0.392 175.164 174.700 0.120 0.000 1.156 86 T CA 0.360 62.576 62.100 0.193 0.000 1.072 86 T CB -0.676 68.358 68.868 0.277 0.000 0.937 86 T HN 0.444 nan 8.240 nan 0.000 0.528 87 L N 1.327 122.606 121.223 0.093 0.000 2.362 87 L HA 0.420 2.518 4.340 -3.736 0.000 0.275 87 L C 1.135 178.020 176.870 0.025 0.000 0.998 87 L CA -0.860 54.011 54.840 0.052 0.000 0.820 87 L CB 2.191 44.276 42.059 0.045 0.000 1.270 87 L HN 0.045 nan 8.230 nan 0.000 0.415 88 S N 0.975 116.685 115.700 0.017 0.000 2.414 88 S HA 0.033 2.261 4.470 -3.736 0.000 0.227 88 S C 0.469 175.068 174.600 -0.001 0.000 1.022 88 S CA 0.410 58.614 58.200 0.007 0.000 0.958 88 S CB 0.019 63.223 63.200 0.007 0.000 0.797 88 S HN 0.674 nan 8.310 nan 0.000 0.493 89 Q N 0.236 120.036 119.800 -0.001 0.000 2.456 89 Q HA 0.454 2.552 4.340 -3.736 0.000 0.284 89 Q C -3.119 172.876 176.000 -0.009 0.000 1.061 89 Q CA -2.501 53.298 55.803 -0.007 0.000 0.799 89 Q CB 1.817 30.552 28.738 -0.005 0.000 1.445 89 Q HN -0.018 nan 8.270 nan 0.000 0.411 90 P HA -0.068 nan 4.420 nan 0.000 0.262 90 P C -1.133 176.156 177.300 -0.019 0.000 1.182 90 P CA 0.167 63.252 63.100 -0.025 0.000 0.761 90 P CB 0.399 32.081 31.700 -0.031 0.000 0.795 91 K N 4.175 124.562 120.400 -0.022 0.000 2.227 91 K HA 0.379 2.457 4.320 -3.736 0.000 0.280 91 K C -0.757 175.834 176.600 -0.015 0.000 1.041 91 K CA -0.141 56.139 56.287 -0.013 0.000 0.905 91 K CB -0.086 32.406 32.500 -0.014 0.000 1.068 91 K HN 0.327 nan 8.250 nan 0.000 0.470 92 I N 5.037 125.607 120.570 -0.001 0.000 2.355 92 I HA 0.261 2.189 4.170 -3.736 0.000 0.288 92 I C -0.737 175.397 176.117 0.028 0.000 0.999 92 I CA -1.257 60.047 61.300 0.008 0.000 1.163 92 I CB 1.770 39.775 38.000 0.009 0.000 1.316 92 I HN 0.193 nan 8.210 nan 0.000 0.454 93 V N 7.078 127.017 119.914 0.042 0.000 2.370 93 V HA 0.290 2.169 4.120 -3.736 0.000 0.279 93 V C 0.276 176.435 176.094 0.107 0.000 1.029 93 V CA -0.877 61.466 62.300 0.072 0.000 0.870 93 V CB 1.214 33.086 31.823 0.083 0.000 0.984 93 V HN 0.649 nan 8.190 nan 0.000 0.451 94 K N 3.246 123.715 120.400 0.115 0.000 2.154 94 K HA 0.227 2.305 4.320 -3.736 0.000 0.264 94 K C -0.548 176.200 176.600 0.246 0.000 1.008 94 K CA -0.583 55.801 56.287 0.162 0.000 0.937 94 K CB 1.200 33.770 32.500 0.117 0.000 1.002 94 K HN 0.655 nan 8.250 nan 0.000 0.469 95 W N 3.708 125.070 121.300 0.102 0.000 2.356 95 W HA 0.036 2.454 4.660 -3.737 0.000 0.311 95 W C -0.584 176.010 176.519 0.126 0.000 1.328 95 W CA -0.134 57.285 57.345 0.123 0.000 1.251 95 W CB 0.284 29.836 29.460 0.153 0.000 1.280 95 W HN 0.464 nan 8.180 nan 0.000 0.524 96 D N 6.016 126.286 120.400 -0.217 0.000 2.461 96 D HA 0.144 2.542 4.640 -3.736 0.000 0.240 96 D C 0.537 176.486 176.300 -0.585 0.000 1.094 96 D CA -0.703 53.080 54.000 -0.363 0.000 0.868 96 D CB 0.702 41.434 40.800 -0.113 0.000 1.062 96 D HN 0.573 nan 8.370 nan 0.000 0.530 97 R N 2.234 122.169 120.500 -0.941 0.000 5.010 97 R HA 0.110 2.208 4.340 -3.736 0.000 0.175 97 R C -0.373 175.808 176.300 -0.198 0.000 2.216 97 R CA 0.415 56.120 56.100 -0.658 0.000 1.778 97 R CB -0.225 29.634 30.300 -0.736 0.000 1.310 97 R HN 0.182 nan 8.270 nan 0.000 0.814 98 D N -0.393 119.938 120.400 -0.114 0.000 2.902 98 D HA 0.108 2.507 4.640 -3.736 0.000 0.331 98 D C -0.674 175.625 176.300 -0.003 0.000 1.519 98 D CA -0.020 53.955 54.000 -0.042 0.000 0.925 98 D CB 0.358 41.120 40.800 -0.062 0.000 1.620 98 D HN 0.327 nan 8.370 nan 0.000 0.390 99 M N 0.000 119.623 119.600 0.038 0.000 2.572 99 M HA 0.000 2.238 4.480 -3.736 0.000 0.227 99 M CA 0.000 55.344 55.300 0.073 0.000 0.988 99 M CB 0.000 32.644 32.600 0.072 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411