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 2o5h_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXRKLNNH DVHKRYQDRL EEDVEFTINY ELPLSCLWST IKDFSSDFEE DATA SEQUENCE KTEAFFILFK ELLRRGHLKL QRDGQIIGHT PEEWEQIFRE VWPEYEIEPN DATA SEQUENCE XXXXXXPFDI GXWLTVEAPA YAVWIDPEDG SEYW 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 -2 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 -2 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 -1 N N 2.324 120.998 118.700 -0.045 0.000 2.402 -1 N HA 0.453 5.192 4.740 -0.002 0.000 0.259 -1 N C 0.769 176.258 175.510 -0.035 0.000 1.167 -1 N CA 0.469 53.497 53.050 -0.038 0.000 0.949 -1 N CB 0.836 39.298 38.487 -0.042 0.000 1.212 -1 N HN 0.689 nan 8.380 nan 0.000 0.493 3 K N 1.185 121.575 120.400 -0.018 0.000 2.026 3 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 3 K C 1.936 178.548 176.600 0.020 0.000 1.048 3 K CA 1.785 58.064 56.287 -0.014 0.000 0.929 3 K CB -0.185 32.294 32.500 -0.036 0.000 0.713 3 K HN 0.058 nan 8.250 nan 0.000 0.439 4 L N 1.868 123.096 121.223 0.010 0.000 1.990 4 L HA -0.247 4.092 4.340 -0.002 0.000 0.213 4 L C 1.306 178.201 176.870 0.041 0.000 1.072 4 L CA 1.972 56.819 54.840 0.011 0.000 0.755 4 L CB -0.654 41.398 42.059 -0.012 0.000 0.889 4 L HN 0.141 nan 8.230 nan 0.000 0.432 5 N N -0.671 118.048 118.700 0.033 0.000 2.381 5 N HA -0.099 4.640 4.740 -0.002 0.000 0.182 5 N C 0.813 176.366 175.510 0.071 0.000 1.025 5 N CA 0.978 54.053 53.050 0.042 0.000 0.888 5 N CB -0.025 38.477 38.487 0.025 0.000 0.965 5 N HN 0.434 nan 8.380 nan 0.000 0.438 6 N N -0.957 117.794 118.700 0.085 0.000 2.184 6 N HA -0.019 4.720 4.740 -0.002 0.000 0.206 6 N C 0.797 176.401 175.510 0.157 0.000 1.151 6 N CA 0.077 53.192 53.050 0.108 0.000 0.878 6 N CB 0.157 38.694 38.487 0.083 0.000 1.014 6 N HN 0.393 nan 8.380 nan 0.000 0.512 7 H N 1.592 120.693 119.070 0.052 0.000 2.357 7 H HA -0.185 4.369 4.556 -0.002 0.000 0.296 7 H C 1.688 177.086 175.328 0.116 0.000 1.108 7 H CA 2.478 58.557 56.048 0.052 0.000 1.273 7 H CB 0.132 29.902 29.762 0.013 0.000 1.367 7 H HN 0.167 nan 8.280 nan 0.000 0.498 8 D N -0.730 119.789 120.400 0.197 0.000 2.117 8 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 8 D C 2.228 178.606 176.300 0.130 0.000 0.982 8 D CA 1.541 55.631 54.000 0.150 0.000 0.828 8 D CB -0.183 40.715 40.800 0.164 0.000 0.967 8 D HN 0.319 nan 8.370 nan 0.000 0.464 9 V N 0.369 120.383 119.914 0.166 0.000 2.358 9 V HA -0.222 3.896 4.120 -0.002 0.000 0.246 9 V C 2.477 178.707 176.094 0.226 0.000 1.047 9 V CA 1.826 64.269 62.300 0.239 0.000 1.035 9 V CB -0.830 31.130 31.823 0.229 0.000 0.658 9 V HN 0.455 nan 8.190 nan 0.000 0.452 10 H N 0.797 119.903 119.070 0.059 0.000 2.319 10 H HA -0.203 4.352 4.556 -0.002 0.000 0.299 10 H C 2.456 177.780 175.328 -0.006 0.000 1.092 10 H CA 2.397 58.453 56.048 0.013 0.000 1.302 10 H CB 0.142 29.875 29.762 -0.048 0.000 1.373 10 H HN 0.376 nan 8.280 nan 0.000 0.497 11 K N 0.419 120.859 120.400 0.065 0.000 2.057 11 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 11 K C 2.538 179.163 176.600 0.040 0.000 1.049 11 K CA 1.168 57.459 56.287 0.007 0.000 0.931 11 K CB 0.107 32.562 32.500 -0.074 0.000 0.714 11 K HN 0.224 nan 8.250 nan 0.000 0.440 12 R N -0.983 119.584 120.500 0.112 0.000 2.092 12 R HA -0.159 4.180 4.340 -0.002 0.000 0.231 12 R C 2.218 178.609 176.300 0.151 0.000 1.119 12 R CA 1.457 57.661 56.100 0.172 0.000 0.970 12 R CB -0.375 30.090 30.300 0.274 0.000 0.864 12 R HN 0.319 nan 8.270 nan 0.000 0.440 13 Y N 1.801 122.060 120.300 -0.069 0.000 2.352 13 Y HA -0.199 4.350 4.550 -0.001 0.000 0.292 13 Y C 2.289 178.023 175.900 -0.276 0.000 1.136 13 Y CA 1.234 59.079 58.100 -0.425 0.000 1.227 13 Y CB -0.048 37.983 38.460 -0.714 0.000 0.991 13 Y HN -0.049 nan 8.280 nan 0.000 0.545 14 Q N 0.861 120.514 119.800 -0.245 0.000 2.173 14 Q HA -0.265 4.073 4.340 -0.002 0.000 0.208 14 Q C 1.829 177.672 176.000 -0.262 0.000 0.989 14 Q CA 2.149 57.814 55.803 -0.230 0.000 0.872 14 Q CB -0.678 28.004 28.738 -0.092 0.000 0.909 14 Q HN 0.700 nan 8.270 nan 0.000 0.420 15 D N -0.566 119.706 120.400 -0.215 0.000 2.157 15 D HA -0.241 4.398 4.640 -0.002 0.000 0.191 15 D C 1.384 177.542 176.300 -0.237 0.000 1.004 15 D CA 1.990 55.888 54.000 -0.170 0.000 0.854 15 D CB -0.044 40.697 40.800 -0.097 0.000 0.936 15 D HN 0.458 nan 8.370 nan 0.000 0.446 16 R N -0.504 119.749 120.500 -0.412 0.000 2.397 16 R HA 0.185 4.523 4.340 -0.002 0.000 0.241 16 R C 1.962 177.968 176.300 -0.491 0.000 0.914 16 R CA -0.190 55.670 56.100 -0.400 0.000 1.071 16 R CB -0.265 29.816 30.300 -0.364 0.000 1.116 16 R HN 0.197 nan 8.270 nan 0.000 0.524 17 L N 1.855 122.719 121.223 -0.598 0.000 2.012 17 L HA -0.142 4.196 4.340 -0.002 0.000 0.210 17 L C 1.859 178.636 176.870 -0.154 0.000 1.073 17 L CA 1.938 56.534 54.840 -0.405 0.000 0.748 17 L CB -0.271 41.633 42.059 -0.259 0.000 0.891 17 L HN 0.111 nan 8.230 nan 0.000 0.431 18 E N -0.245 119.878 120.200 -0.129 0.000 2.072 18 E HA -0.231 4.117 4.350 -0.002 0.000 0.191 18 E C 2.140 178.714 176.600 -0.043 0.000 0.985 18 E CA 1.205 57.567 56.400 -0.064 0.000 0.801 18 E CB -0.263 29.403 29.700 -0.056 0.000 0.750 18 E HN 0.643 nan 8.360 nan 0.000 0.452 19 E N 0.652 120.816 120.200 -0.060 0.000 2.085 19 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 19 E C 1.364 177.984 176.600 0.032 0.000 0.994 19 E CA 1.211 57.595 56.400 -0.026 0.000 0.801 19 E CB 0.139 29.804 29.700 -0.059 0.000 0.743 19 E HN 0.133 nan 8.360 nan 0.000 0.453 20 D N -0.209 120.202 120.400 0.019 0.000 2.144 20 D HA -0.113 4.526 4.640 -0.002 0.000 0.200 20 D C 2.065 178.454 176.300 0.149 0.000 0.978 20 D CA 0.577 54.650 54.000 0.122 0.000 0.833 20 D CB -0.214 40.666 40.800 0.132 0.000 0.961 20 D HN 0.047 nan 8.370 nan 0.000 0.470 21 V N 1.668 121.625 119.914 0.072 0.000 2.255 21 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 21 V C 2.313 178.399 176.094 -0.013 0.000 1.051 21 V CA 1.670 63.992 62.300 0.036 0.000 1.018 21 V CB -0.350 31.476 31.823 0.005 0.000 0.641 21 V HN 0.189 nan 8.190 nan 0.000 0.445 22 E N -0.657 119.536 120.200 -0.011 0.000 2.150 22 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 22 E C 1.986 178.576 176.600 -0.017 0.000 0.985 22 E CA 1.108 57.478 56.400 -0.049 0.000 0.814 22 E CB -0.358 29.318 29.700 -0.041 0.000 0.752 22 E HN 0.648 nan 8.360 nan 0.000 0.466 23 F N 2.568 122.484 119.950 -0.057 0.000 2.075 23 F HA -0.222 4.305 4.527 -0.001 0.000 0.297 23 F C 2.549 178.338 175.800 -0.018 0.000 1.113 23 F CA 2.310 60.310 58.000 0.000 0.000 1.218 23 F CB -0.688 38.343 39.000 0.052 0.000 0.984 23 F HN 0.022 nan 8.300 nan 0.000 0.472 24 T N -1.055 113.397 114.554 -0.169 0.000 2.857 24 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 24 T C 2.183 176.481 174.700 -0.671 0.000 1.048 24 T CA 1.616 63.517 62.100 -0.333 0.000 1.139 24 T CB -1.040 67.879 68.868 0.085 0.000 0.874 24 T HN 0.401 nan 8.240 nan 0.000 0.455 25 I N 2.148 122.444 120.570 -0.456 0.000 2.179 25 I HA -0.143 4.025 4.170 -0.002 0.000 0.242 25 I C 2.784 178.534 176.117 -0.612 0.000 1.088 25 I CA 1.573 62.552 61.300 -0.534 0.000 1.357 25 I CB -0.554 37.240 38.000 -0.343 0.000 1.051 25 I HN 0.273 nan 8.210 nan 0.000 0.409 26 N N 0.350 118.718 118.700 -0.554 0.000 2.104 26 N HA -0.230 4.509 4.740 -0.002 0.000 0.190 26 N C 1.441 176.421 175.510 -0.883 0.000 1.024 26 N CA 1.812 54.449 53.050 -0.689 0.000 0.853 26 N CB -0.083 37.939 38.487 -0.776 0.000 1.008 26 N HN 0.321 nan 8.380 nan 0.000 0.424 27 Y N 0.171 120.102 120.300 -0.615 0.000 2.467 27 Y HA 0.329 4.877 4.550 -0.003 0.000 0.250 27 Y C -0.144 175.336 175.900 -0.700 0.000 1.155 27 Y CA -0.268 57.482 58.100 -0.583 0.000 1.249 27 Y CB 0.009 38.120 38.460 -0.581 0.000 1.146 27 Y HN 0.003 nan 8.280 nan 0.000 0.524 28 E N 0.866 120.482 120.200 -0.973 0.000 2.210 28 E HA -0.228 4.120 4.350 -0.002 0.000 0.201 28 E C -0.779 175.316 176.600 -0.841 0.000 1.339 28 E CA 0.072 55.517 56.400 -1.591 0.000 0.699 28 E CB -1.636 27.475 29.700 -0.983 0.000 1.126 28 E HN 0.426 nan 8.360 nan 0.000 0.355 29 L N 1.413 122.301 121.223 -0.558 0.000 2.380 29 L HA 0.288 4.627 4.340 -0.002 0.000 0.273 29 L C -1.265 175.862 176.870 0.427 0.000 1.138 29 L CA -1.834 53.010 54.840 0.007 0.000 0.832 29 L CB 0.045 42.084 42.059 -0.034 0.000 1.124 29 L HN 0.010 nan 8.230 nan 0.000 0.454 30 P HA 0.023 nan 4.420 nan 0.000 0.271 30 P C 0.849 178.375 177.300 0.377 0.000 1.233 30 P CA -0.293 63.034 63.100 0.379 0.000 0.789 30 P CB 0.864 32.735 31.700 0.285 0.000 0.951 31 L N 0.518 121.960 121.223 0.365 0.000 2.127 31 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 31 L C 2.765 179.913 176.870 0.463 0.000 1.089 31 L CA 1.952 57.053 54.840 0.434 0.000 0.757 31 L CB -1.052 41.268 42.059 0.436 0.000 0.899 31 L HN 0.473 nan 8.230 nan 0.000 0.434 32 S N -0.696 115.208 115.700 0.341 0.000 2.400 32 S HA -0.208 4.260 4.470 -0.002 0.000 0.232 32 S C 1.983 176.802 174.600 0.365 0.000 1.025 32 S CA 1.596 59.976 58.200 0.300 0.000 0.993 32 S CB -0.270 63.045 63.200 0.192 0.000 0.808 32 S HN 0.554 nan 8.310 nan 0.000 0.478 33 C N 0.832 120.329 119.300 0.329 0.000 2.514 33 C HA 0.276 4.734 4.460 -0.002 0.000 0.271 33 C C 2.244 177.447 174.990 0.356 0.000 1.399 33 C CA -0.225 58.974 59.018 0.303 0.000 1.765 33 C CB -1.390 26.482 27.740 0.220 0.000 1.893 33 C HN 0.479 nan 8.230 nan 0.000 0.531 34 L N 0.217 121.693 121.223 0.422 0.000 2.046 34 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 34 L C 2.330 179.505 176.870 0.508 0.000 1.077 34 L CA 1.623 56.718 54.840 0.426 0.000 0.747 34 L CB -0.985 41.311 42.059 0.395 0.000 0.896 34 L HN 0.611 nan 8.230 nan 0.000 0.432 35 W N 0.073 121.647 121.300 0.457 0.000 2.335 35 W HA -0.243 4.417 4.660 -0.000 0.000 0.311 35 W C 2.351 179.012 176.519 0.235 0.000 1.213 35 W CA 1.759 59.305 57.345 0.334 0.000 1.274 35 W CB -0.230 29.314 29.460 0.141 0.000 1.148 35 W HN 0.150 nan 8.180 nan 0.000 0.498 36 S N 0.551 116.403 115.700 0.254 0.000 2.383 36 S HA -0.207 4.261 4.470 -0.002 0.000 0.229 36 S C 1.604 176.237 174.600 0.054 0.000 1.030 36 S CA 2.201 60.470 58.200 0.114 0.000 1.002 36 S CB -0.811 62.507 63.200 0.196 0.000 0.829 36 S HN 0.291 nan 8.310 nan 0.000 0.467 37 T N 2.645 117.290 114.554 0.152 0.000 2.759 37 T HA -0.101 4.248 4.350 -0.002 0.000 0.269 37 T C 1.692 176.420 174.700 0.047 0.000 1.042 37 T CA 1.520 63.708 62.100 0.147 0.000 1.140 37 T CB -0.424 68.629 68.868 0.309 0.000 0.864 37 T HN 0.645 nan 8.240 nan 0.000 0.455 38 I N -1.697 118.862 120.570 -0.019 0.000 3.728 38 I HA 0.336 4.504 4.170 -0.002 0.000 0.307 38 I C 1.740 177.781 176.117 -0.128 0.000 1.276 38 I CA 0.279 61.546 61.300 -0.056 0.000 1.285 38 I CB -0.303 37.613 38.000 -0.139 0.000 1.038 38 I HN -0.193 nan 8.210 nan 0.000 0.445 39 K N 2.099 122.355 120.400 -0.241 0.000 2.113 39 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 39 K C 1.504 178.062 176.600 -0.070 0.000 1.047 39 K CA 1.958 58.097 56.287 -0.246 0.000 0.928 39 K CB -0.494 31.895 32.500 -0.184 0.000 0.716 39 K HN 0.722 nan 8.250 nan 0.000 0.446 40 D N -0.613 119.778 120.400 -0.014 0.000 2.371 40 D HA -0.153 4.486 4.640 -0.002 0.000 0.221 40 D C 1.773 178.115 176.300 0.071 0.000 0.986 40 D CA 0.242 54.251 54.000 0.015 0.000 0.899 40 D CB -0.397 40.404 40.800 0.002 0.000 0.902 40 D HN 0.118 nan 8.370 nan 0.000 0.530 41 F N 1.459 121.385 119.950 -0.040 0.000 2.234 41 F HA 0.086 4.611 4.527 -0.003 0.000 0.299 41 F C 0.587 176.387 175.800 0.000 0.000 1.087 41 F CA 0.579 58.582 58.000 0.004 0.000 1.340 41 F CB 0.213 39.249 39.000 0.060 0.000 1.031 41 F HN -0.070 nan 8.300 nan 0.000 0.500 42 S N -1.655 113.950 115.700 -0.158 0.000 2.547 42 S HA 0.347 4.816 4.470 -0.002 0.000 0.270 42 S C 0.410 174.968 174.600 -0.069 0.000 1.150 42 S CA -0.150 57.905 58.200 -0.241 0.000 0.850 42 S CB 1.036 64.031 63.200 -0.343 0.000 1.118 42 S HN 0.206 nan 8.310 nan 0.000 0.461 43 S N 1.381 117.053 115.700 -0.047 0.000 2.528 43 S HA 0.146 4.615 4.470 -0.002 0.000 0.219 43 S C 0.237 174.886 174.600 0.081 0.000 0.985 43 S CA 0.237 58.451 58.200 0.023 0.000 0.914 43 S CB -0.369 62.840 63.200 0.015 0.000 0.776 43 S HN 0.700 nan 8.310 nan 0.000 0.526 44 D N 0.497 120.937 120.400 0.067 0.000 2.264 44 D HA 0.301 4.939 4.640 -0.002 0.000 0.250 44 D C 0.562 177.003 176.300 0.235 0.000 1.113 44 D CA -0.697 53.381 54.000 0.131 0.000 0.871 44 D CB 0.407 41.249 40.800 0.070 0.000 1.167 44 D HN 0.004 nan 8.370 nan 0.000 0.447 45 F N 3.405 123.447 119.950 0.153 0.000 2.069 45 F HA -0.107 4.418 4.527 -0.003 0.000 0.298 45 F C 1.937 177.889 175.800 0.254 0.000 1.113 45 F CA 1.828 59.974 58.000 0.243 0.000 1.214 45 F CB -0.256 38.868 39.000 0.207 0.000 0.978 45 F HN 0.630 nan 8.300 nan 0.000 0.474 46 E N 0.037 120.234 120.200 -0.005 0.000 2.058 46 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 46 E C 2.140 178.725 176.600 -0.025 0.000 0.997 46 E CA 1.808 58.144 56.400 -0.108 0.000 0.801 46 E CB -0.259 29.436 29.700 -0.009 0.000 0.746 46 E HN 0.601 nan 8.360 nan 0.000 0.450 47 E N 0.285 120.519 120.200 0.057 0.000 2.077 47 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 47 E C 2.181 178.885 176.600 0.174 0.000 0.989 47 E CA 1.014 57.486 56.400 0.120 0.000 0.800 47 E CB -0.009 29.737 29.700 0.076 0.000 0.746 47 E HN 0.211 nan 8.360 nan 0.000 0.452 48 K N 0.188 120.666 120.400 0.130 0.000 2.026 48 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 48 K C 2.327 178.962 176.600 0.057 0.000 1.048 48 K CA 1.546 57.859 56.287 0.044 0.000 0.929 48 K CB -0.170 32.281 32.500 -0.083 0.000 0.713 48 K HN 0.035 nan 8.250 nan 0.000 0.439 49 T N 1.487 116.122 114.554 0.136 0.000 2.720 49 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 49 T C 1.587 176.282 174.700 -0.007 0.000 1.037 49 T CA 1.261 63.383 62.100 0.037 0.000 1.144 49 T CB -0.119 68.560 68.868 -0.316 0.000 0.864 49 T HN 0.196 nan 8.240 nan 0.000 0.444 50 E N 1.184 121.388 120.200 0.007 0.000 2.077 50 E HA -0.033 4.316 4.350 -0.002 0.000 0.193 50 E C 2.546 179.069 176.600 -0.129 0.000 0.989 50 E CA 1.167 57.582 56.400 0.025 0.000 0.800 50 E CB -0.635 29.094 29.700 0.048 0.000 0.746 50 E HN 0.520 nan 8.360 nan 0.000 0.452 51 A N 0.911 123.564 122.820 -0.279 0.000 1.877 51 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 51 A C 2.154 179.341 177.584 -0.662 0.000 1.186 51 A CA 1.419 52.949 52.037 -0.846 0.000 0.620 51 A CB -0.961 17.532 19.000 -0.845 0.000 0.822 51 A HN 0.301 nan 8.150 nan 0.000 0.443 52 F N -0.287 119.401 119.950 -0.437 0.000 2.065 52 F HA -0.234 4.292 4.527 -0.003 0.000 0.298 52 F C 1.869 177.438 175.800 -0.385 0.000 1.112 52 F CA 2.086 59.877 58.000 -0.348 0.000 1.212 52 F CB -0.375 38.511 39.000 -0.191 0.000 0.975 52 F HN 0.204 nan 8.300 nan 0.000 0.476 53 F N 0.430 120.286 119.950 -0.156 0.000 2.293 53 F HA -0.099 4.427 4.527 -0.002 0.000 0.300 53 F C 2.186 177.905 175.800 -0.136 0.000 1.086 53 F CA 1.131 59.020 58.000 -0.186 0.000 1.375 53 F CB -0.815 38.100 39.000 -0.142 0.000 1.045 53 F HN -0.011 nan 8.300 nan 0.000 0.516 54 I N -0.902 119.616 120.570 -0.087 0.000 2.252 54 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 54 I C 2.349 178.420 176.117 -0.077 0.000 1.102 54 I CA 0.792 62.029 61.300 -0.106 0.000 1.385 54 I CB -0.390 37.439 38.000 -0.285 0.000 1.064 54 I HN 0.107 nan 8.210 nan 0.000 0.414 55 L N 0.450 121.563 121.223 -0.184 0.000 2.005 55 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 55 L C 2.334 179.140 176.870 -0.106 0.000 1.072 55 L CA 1.695 56.485 54.840 -0.083 0.000 0.744 55 L CB -0.897 41.099 42.059 -0.105 0.000 0.895 55 L HN 0.180 nan 8.230 nan 0.000 0.433 56 F N 0.839 120.507 119.950 -0.470 0.000 2.063 56 F HA -0.310 4.216 4.527 -0.003 0.000 0.298 56 F C 2.358 178.009 175.800 -0.249 0.000 1.109 56 F CA 2.319 60.021 58.000 -0.496 0.000 1.212 56 F CB -0.317 38.196 39.000 -0.813 0.000 0.973 56 F HN 0.050 nan 8.300 nan 0.000 0.480 57 K N -0.378 120.020 120.400 -0.003 0.000 2.097 57 K HA -0.224 4.095 4.320 -0.002 0.000 0.206 57 K C 2.013 178.565 176.600 -0.079 0.000 1.049 57 K CA 1.615 57.870 56.287 -0.053 0.000 0.933 57 K CB -0.337 32.222 32.500 0.098 0.000 0.717 57 K HN 0.278 nan 8.250 nan 0.000 0.442 58 E N 1.371 121.548 120.200 -0.038 0.000 2.106 58 E HA -0.101 4.247 4.350 -0.002 0.000 0.192 58 E C 1.838 178.430 176.600 -0.014 0.000 0.984 58 E CA 0.867 57.262 56.400 -0.008 0.000 0.806 58 E CB -0.110 29.605 29.700 0.024 0.000 0.750 58 E HN 0.180 nan 8.360 nan 0.000 0.458 59 L N -0.169 121.017 121.223 -0.061 0.000 2.056 59 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 59 L C 2.444 179.223 176.870 -0.152 0.000 1.078 59 L CA 0.880 55.690 54.840 -0.050 0.000 0.749 59 L CB -0.434 41.545 42.059 -0.134 0.000 0.901 59 L HN 0.194 nan 8.230 nan 0.000 0.433 60 L N -0.771 120.279 121.223 -0.288 0.000 2.017 60 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 60 L C 2.895 179.679 176.870 -0.144 0.000 1.073 60 L CA 1.098 55.769 54.840 -0.280 0.000 0.745 60 L CB -0.597 41.248 42.059 -0.358 0.000 0.894 60 L HN 0.242 nan 8.230 nan 0.000 0.432 61 R N 0.782 121.223 120.500 -0.097 0.000 2.096 61 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 61 R C 2.171 178.434 176.300 -0.061 0.000 1.127 61 R CA 1.411 57.479 56.100 -0.053 0.000 0.968 61 R CB -0.108 30.179 30.300 -0.023 0.000 0.861 61 R HN 0.283 nan 8.270 nan 0.000 0.440 62 R N -1.185 119.280 120.500 -0.059 0.000 2.313 62 R HA 0.049 4.388 4.340 -0.002 0.000 0.199 62 R C 1.013 177.141 176.300 -0.288 0.000 0.958 62 R CA 0.640 56.674 56.100 -0.110 0.000 1.047 62 R CB 0.162 30.483 30.300 0.034 0.000 0.955 62 R HN 0.493 nan 8.270 nan 0.000 0.481 63 G N 0.179 108.851 108.800 -0.214 0.000 2.148 63 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.254 63 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.254 63 G C 0.510 175.260 174.900 -0.249 0.000 0.981 63 G CA 0.467 45.436 45.100 -0.218 0.000 0.670 63 G HN 0.452 nan 8.290 nan 0.000 0.528 64 H N -1.455 117.563 119.070 -0.086 0.000 2.436 64 H HA 0.231 4.786 4.556 -0.002 0.000 0.294 64 H C 1.254 176.438 175.328 -0.240 0.000 1.048 64 H CA 1.306 57.336 56.048 -0.031 0.000 1.353 64 H CB 0.367 30.197 29.762 0.114 0.000 1.414 64 H HN 0.471 nan 8.280 nan 0.000 0.536 65 L N 0.939 121.953 121.223 -0.349 0.000 2.346 65 L HA 0.384 4.723 4.340 -0.002 0.000 0.274 65 L C -0.691 175.890 176.870 -0.481 0.000 1.007 65 L CA -0.447 53.968 54.840 -0.707 0.000 0.818 65 L CB 1.861 43.377 42.059 -0.905 0.000 1.284 65 L HN -0.167 nan 8.230 nan 0.000 0.424 66 K N 4.484 124.591 120.400 -0.489 0.000 2.444 66 K HA 0.703 5.022 4.320 -0.002 0.000 0.252 66 K C -1.667 174.678 176.600 -0.425 0.000 0.993 66 K CA -0.791 55.289 56.287 -0.345 0.000 0.847 66 K CB 2.311 34.678 32.500 -0.221 0.000 1.340 66 K HN 0.508 nan 8.250 nan 0.000 0.446 67 L N 1.645 122.670 121.223 -0.330 0.000 2.362 67 L HA 0.454 4.792 4.340 -0.002 0.000 0.271 67 L C -0.582 176.221 176.870 -0.111 0.000 1.002 67 L CA -0.893 53.709 54.840 -0.397 0.000 0.818 67 L CB 1.896 43.361 42.059 -0.989 0.000 1.298 67 L HN 0.510 nan 8.230 nan 0.000 0.420 68 Q N 3.987 123.742 119.800 -0.075 0.000 2.394 68 Q HA 0.553 4.891 4.340 -0.002 0.000 0.273 68 Q C -1.763 174.372 176.000 0.225 0.000 1.089 68 Q CA -0.709 55.141 55.803 0.078 0.000 0.812 68 Q CB 3.276 31.955 28.738 -0.099 0.000 1.353 68 Q HN 0.701 nan 8.270 nan 0.000 0.438 69 R N 2.445 123.109 120.500 0.274 0.000 2.673 69 R HA 0.269 4.608 4.340 -0.002 0.000 0.281 69 R C -0.922 175.517 176.300 0.233 0.000 0.991 69 R CA -0.081 56.186 56.100 0.278 0.000 0.896 69 R CB 0.879 31.329 30.300 0.250 0.000 1.201 69 R HN 0.846 nan 8.270 nan 0.000 0.457 70 D N 2.620 123.137 120.400 0.196 0.000 2.837 70 D HA -0.192 4.447 4.640 -0.002 0.000 0.230 70 D C 0.557 176.940 176.300 0.137 0.000 1.152 70 D CA 1.663 55.743 54.000 0.134 0.000 0.736 70 D CB -1.068 39.794 40.800 0.104 0.000 1.084 70 D HN 1.068 nan 8.370 nan 0.000 0.429 71 G N -0.090 108.839 108.800 0.215 0.000 2.136 71 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.242 71 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.242 71 G C 0.018 175.074 174.900 0.261 0.000 0.989 71 G CA 0.605 45.825 45.100 0.200 0.000 0.682 71 G HN 0.583 nan 8.290 nan 0.000 0.522 72 Q N -0.676 119.345 119.800 0.369 0.000 2.305 72 Q HA 0.616 4.955 4.340 -0.002 0.000 0.271 72 Q C 0.152 176.358 176.000 0.343 0.000 1.046 72 Q CA -1.034 54.986 55.803 0.361 0.000 0.798 72 Q CB 1.510 30.364 28.738 0.195 0.000 1.286 72 Q HN 0.326 nan 8.270 nan 0.000 0.435 73 I N 3.986 124.754 120.570 0.330 0.000 2.648 73 I HA 0.038 4.207 4.170 -0.002 0.000 0.284 73 I C -0.106 176.120 176.117 0.182 0.000 1.153 73 I CA 0.474 61.881 61.300 0.179 0.000 1.426 73 I CB 0.411 38.474 38.000 0.103 0.000 1.381 73 I HN 0.478 nan 8.210 nan 0.000 0.571 74 I N 5.120 125.840 120.570 0.249 0.000 2.377 74 I HA 0.338 4.507 4.170 -0.002 0.000 0.293 74 I C 0.720 176.907 176.117 0.116 0.000 0.987 74 I CA -0.414 60.989 61.300 0.172 0.000 1.185 74 I CB 1.574 39.736 38.000 0.269 0.000 1.341 74 I HN 0.591 nan 8.210 nan 0.000 0.455 75 G N 5.070 113.798 108.800 -0.120 0.000 2.349 75 G HA2 0.414 4.373 3.960 -0.002 0.000 0.281 75 G HA3 0.414 4.373 3.960 -0.002 0.000 0.281 75 G C -0.573 174.002 174.900 -0.541 0.000 1.182 75 G CA -0.063 44.938 45.100 -0.164 0.000 0.899 75 G HN 0.578 nan 8.290 nan 0.000 0.455 76 H N 0.166 119.077 119.070 -0.265 0.000 2.946 76 H HA 0.425 4.980 4.556 -0.002 0.000 0.365 76 H C 0.416 175.611 175.328 -0.221 0.000 1.197 76 H CA -0.325 55.417 56.048 -0.510 0.000 1.131 76 H CB 2.018 30.981 29.762 -1.331 0.000 1.849 76 H HN 0.679 nan 8.280 nan 0.000 0.555 77 T N -0.989 113.561 114.554 -0.007 0.000 2.813 77 T HA 0.091 4.440 4.350 -0.002 0.000 0.297 77 T C -1.799 172.964 174.700 0.106 0.000 1.036 77 T CA -1.276 60.846 62.100 0.036 0.000 1.044 77 T CB 1.083 69.960 68.868 0.015 0.000 0.993 77 T HN 0.212 nan 8.240 nan 0.000 0.535 78 P HA -0.043 nan 4.420 nan 0.000 0.216 78 P C 1.299 178.694 177.300 0.159 0.000 1.150 78 P CA 0.956 64.127 63.100 0.118 0.000 0.837 78 P CB 0.057 31.776 31.700 0.032 0.000 0.786 79 E N -0.114 120.141 120.200 0.091 0.000 2.051 79 E HA -0.182 4.166 4.350 -0.002 0.000 0.192 79 E C 1.957 178.593 176.600 0.059 0.000 0.991 79 E CA 1.234 57.673 56.400 0.065 0.000 0.799 79 E CB -0.806 28.908 29.700 0.023 0.000 0.748 79 E HN 0.389 nan 8.360 nan 0.000 0.449 80 E N -0.633 119.576 120.200 0.015 0.000 2.085 80 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 80 E C 1.886 178.462 176.600 -0.040 0.000 0.994 80 E CA 1.070 57.412 56.400 -0.097 0.000 0.801 80 E CB -0.259 29.311 29.700 -0.217 0.000 0.743 80 E HN 0.395 nan 8.360 nan 0.000 0.453 81 W N 1.237 122.581 121.300 0.074 0.000 2.388 81 W HA -0.121 4.537 4.660 -0.002 0.000 0.294 81 W C 2.400 179.163 176.519 0.407 0.000 1.212 81 W CA 0.559 58.051 57.345 0.245 0.000 1.271 81 W CB 0.118 29.713 29.460 0.224 0.000 1.126 81 W HN 0.151 nan 8.180 nan 0.000 0.535 82 E N 0.456 120.987 120.200 0.552 0.000 2.085 82 E HA -0.353 3.996 4.350 -0.002 0.000 0.194 82 E C 2.071 178.698 176.600 0.045 0.000 0.994 82 E CA 1.648 58.188 56.400 0.234 0.000 0.801 82 E CB -0.108 29.601 29.700 0.015 0.000 0.743 82 E HN 0.132 nan 8.360 nan 0.000 0.453 83 Q N 0.662 120.504 119.800 0.069 0.000 2.119 83 Q HA -0.072 4.267 4.340 -0.002 0.000 0.201 83 Q C 2.025 178.089 176.000 0.107 0.000 0.972 83 Q CA 1.363 57.173 55.803 0.012 0.000 0.847 83 Q CB -0.185 28.542 28.738 -0.018 0.000 0.903 83 Q HN 0.436 nan 8.270 nan 0.000 0.433 84 I N -0.557 120.142 120.570 0.215 0.000 2.179 84 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 84 I C 1.566 177.901 176.117 0.363 0.000 1.088 84 I CA 1.094 62.554 61.300 0.266 0.000 1.357 84 I CB -0.256 37.949 38.000 0.340 0.000 1.051 84 I HN 0.167 nan 8.210 nan 0.000 0.409 85 F N 0.830 120.990 119.950 0.349 0.000 2.113 85 F HA -0.117 4.409 4.527 -0.002 0.000 0.297 85 F C 2.691 178.756 175.800 0.442 0.000 1.103 85 F CA 1.317 59.613 58.000 0.494 0.000 1.248 85 F CB -0.584 38.778 39.000 0.603 0.000 0.999 85 F HN -0.138 nan 8.300 nan 0.000 0.475 86 R N 0.306 120.971 120.500 0.274 0.000 2.117 86 R HA -0.192 4.147 4.340 -0.002 0.000 0.243 86 R C 1.995 178.382 176.300 0.143 0.000 1.143 86 R CA 1.658 57.786 56.100 0.046 0.000 0.968 86 R CB -0.537 29.593 30.300 -0.283 0.000 0.863 86 R HN 0.410 nan 8.270 nan 0.000 0.444 87 E N 0.059 120.340 120.200 0.137 0.000 2.265 87 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 87 E C 1.435 178.116 176.600 0.136 0.000 0.996 87 E CA 1.521 57.985 56.400 0.107 0.000 0.832 87 E CB 0.252 30.001 29.700 0.082 0.000 0.756 87 E HN 0.309 nan 8.360 nan 0.000 0.491 88 V N -3.506 116.535 119.914 0.212 0.000 3.346 88 V HA 0.188 4.306 4.120 -0.002 0.000 0.309 88 V C 0.332 176.489 176.094 0.105 0.000 1.457 88 V CA -0.881 61.544 62.300 0.210 0.000 1.069 88 V CB -0.411 31.590 31.823 0.297 0.000 0.944 88 V HN 0.191 nan 8.190 nan 0.000 0.449 89 W N 3.245 124.465 121.300 -0.133 0.000 2.264 89 W HA 0.301 4.960 4.660 -0.003 0.000 0.331 89 W C -2.360 173.893 176.519 -0.444 0.000 1.364 89 W CA -1.173 55.922 57.345 -0.417 0.000 1.253 89 W CB 0.775 30.161 29.460 -0.124 0.000 1.215 89 W HN 0.203 nan 8.180 nan 0.000 0.561 90 P HA -0.103 nan 4.420 nan 0.000 0.266 90 P C 0.409 177.596 177.300 -0.188 0.000 1.193 90 P CA 0.717 63.435 63.100 -0.637 0.000 0.770 90 P CB 0.544 31.725 31.700 -0.866 0.000 0.836 91 E N 0.196 120.306 120.200 -0.151 0.000 2.274 91 E HA -0.084 4.265 4.350 -0.002 0.000 0.194 91 E C -0.259 176.016 176.600 -0.541 0.000 0.996 91 E CA 0.983 57.248 56.400 -0.226 0.000 0.840 91 E CB -0.022 29.505 29.700 -0.288 0.000 0.772 91 E HN 0.492 nan 8.360 nan 0.000 0.491 92 Y N -0.852 119.251 120.300 -0.328 0.000 2.562 92 Y HA 0.128 4.676 4.550 -0.002 0.000 0.345 92 Y C 0.892 176.132 175.900 -1.100 0.000 1.045 92 Y CA -0.879 56.807 58.100 -0.690 0.000 1.028 92 Y CB 1.380 39.634 38.460 -0.343 0.000 1.297 92 Y HN -0.240 nan 8.280 nan 0.000 0.463 93 E N 1.178 120.631 120.200 -1.245 0.000 2.150 93 E HA -0.015 4.334 4.350 -0.002 0.000 0.193 93 E C -0.426 175.949 176.600 -0.376 0.000 0.985 93 E CA 1.072 56.977 56.400 -0.824 0.000 0.814 93 E CB 0.254 29.754 29.700 -0.333 0.000 0.752 93 E HN 0.506 nan 8.360 nan 0.000 0.466 94 I N 1.477 121.902 120.570 -0.242 0.000 2.447 94 I HA 0.146 4.315 4.170 -0.002 0.000 0.287 94 I C -0.387 175.676 176.117 -0.089 0.000 1.023 94 I CA -0.732 60.491 61.300 -0.130 0.000 1.083 94 I CB 1.830 39.780 38.000 -0.084 0.000 1.245 94 I HN -0.026 nan 8.210 nan 0.000 0.434 95 E N 7.482 127.672 120.200 -0.017 0.000 2.558 95 E HA 0.065 4.413 4.350 -0.002 0.000 0.255 95 E C -2.158 174.389 176.600 -0.088 0.000 0.968 95 E CA -1.130 55.264 56.400 -0.009 0.000 0.939 95 E CB 0.589 30.334 29.700 0.075 0.000 0.921 95 E HN 0.243 nan 8.360 nan 0.000 0.477 96 P HA 0.086 nan 4.420 nan 0.000 0.269 96 P C -0.905 176.320 177.300 -0.125 0.000 1.215 96 P CA -0.022 62.944 63.100 -0.223 0.000 0.780 96 P CB 0.657 32.160 31.700 -0.328 0.000 0.898 105 F N 3.454 123.380 119.950 -0.040 0.000 2.495 105 F HA 0.405 4.931 4.527 -0.002 0.000 0.365 105 F C 0.497 176.255 175.800 -0.071 0.000 1.090 105 F CA 0.754 58.730 58.000 -0.039 0.000 1.235 105 F CB 0.776 39.758 39.000 -0.030 0.000 1.119 105 F HN 0.141 nan 8.300 nan 0.000 0.562 106 D N 4.330 124.468 120.400 -0.437 0.000 2.614 106 D HA 0.229 4.867 4.640 -0.002 0.000 0.264 106 D C 0.871 176.884 176.300 -0.477 0.000 1.092 106 D CA -0.589 53.212 54.000 -0.333 0.000 1.071 106 D CB 0.478 41.158 40.800 -0.200 0.000 1.443 106 D HN 0.255 nan 8.370 nan 0.000 0.528 107 I N 0.407 120.674 120.570 -0.505 0.000 2.163 107 I HA -0.043 4.126 4.170 -0.002 0.000 0.243 107 I C 1.752 177.538 176.117 -0.551 0.000 1.085 107 I CA 1.390 62.241 61.300 -0.749 0.000 1.347 107 I CB -1.612 35.538 38.000 -1.418 0.000 1.044 107 I HN 0.615 nan 8.210 nan 0.000 0.408 111 L N 1.284 122.499 121.223 -0.013 0.000 2.362 111 L HA -0.083 4.255 4.340 -0.002 0.000 0.219 111 L C 1.806 178.709 176.870 0.056 0.000 1.134 111 L CA 1.835 56.654 54.840 -0.035 0.000 0.807 111 L CB -0.614 41.493 42.059 0.081 0.000 0.927 111 L HN 0.054 nan 8.230 nan 0.000 0.447 112 T N -1.337 113.250 114.554 0.055 0.000 2.939 112 T HA -0.050 4.299 4.350 -0.002 0.000 0.254 112 T C 1.545 176.343 174.700 0.163 0.000 1.041 112 T CA 1.456 63.635 62.100 0.132 0.000 1.142 112 T CB 0.232 69.129 68.868 0.048 0.000 0.874 112 T HN 0.331 nan 8.240 nan 0.000 0.452 113 V N -0.824 119.135 119.914 0.076 0.000 3.451 113 V HA 0.425 4.544 4.120 -0.002 0.000 0.288 113 V C 0.665 176.774 176.094 0.025 0.000 1.502 113 V CA -0.169 62.177 62.300 0.077 0.000 1.026 113 V CB -0.060 31.811 31.823 0.080 0.000 0.840 113 V HN 0.435 nan 8.190 nan 0.000 0.437 114 E N 1.328 121.400 120.200 -0.213 0.000 2.789 114 E HA 0.570 4.919 4.350 -0.002 0.000 0.217 114 E C 0.777 176.833 176.600 -0.908 0.000 0.970 114 E CA 0.231 56.376 56.400 -0.425 0.000 1.201 114 E CB 1.193 30.680 29.700 -0.356 0.000 1.069 114 E HN 0.575 nan 8.360 nan 0.000 0.499 115 A N 2.796 125.012 122.820 -1.007 0.000 2.520 115 A HA 0.170 4.489 4.320 -0.002 0.000 0.235 115 A C -1.384 175.670 177.584 -0.884 0.000 1.065 115 A CA -0.854 50.438 52.037 -1.242 0.000 0.764 115 A CB 0.073 18.500 19.000 -0.955 0.000 1.002 115 A HN -0.095 nan 8.150 nan 0.000 0.502 116 P HA -0.027 nan 4.420 nan 0.000 0.217 116 P C 0.368 177.528 177.300 -0.233 0.000 1.148 116 P CA 2.264 65.091 63.100 -0.456 0.000 0.828 116 P CB 0.143 31.543 31.700 -0.500 0.000 0.783 117 A N -3.239 119.356 122.820 -0.375 0.000 2.581 117 A HA 0.673 4.992 4.320 -0.002 0.000 0.290 117 A C -1.801 175.472 177.584 -0.519 0.000 1.119 117 A CA -0.528 51.358 52.037 -0.253 0.000 0.670 117 A CB 0.485 19.427 19.000 -0.097 0.000 1.280 117 A HN -0.116 nan 8.150 nan 0.000 0.425 118 Y N -0.721 119.577 120.300 -0.003 0.000 2.545 118 Y HA 0.642 5.191 4.550 -0.002 0.000 0.348 118 Y C 0.625 176.444 175.900 -0.135 0.000 1.002 118 Y CA -0.189 57.903 58.100 -0.013 0.000 1.039 118 Y CB 2.190 40.655 38.460 0.007 0.000 1.271 118 Y HN 1.011 nan 8.280 nan 0.000 0.467 119 A N 1.784 124.636 122.820 0.053 0.000 2.450 119 A HA 0.559 4.878 4.320 -0.002 0.000 0.255 119 A C -0.858 176.565 177.584 -0.268 0.000 1.096 119 A CA -0.250 51.686 52.037 -0.167 0.000 0.778 119 A CB -0.219 18.769 19.000 -0.021 0.000 1.031 119 A HN 0.493 nan 8.150 nan 0.000 0.494 120 V N 2.858 122.465 119.914 -0.512 0.000 2.487 120 V HA 0.357 4.476 4.120 -0.002 0.000 0.298 120 V C -0.894 174.917 176.094 -0.472 0.000 1.028 120 V CA -0.393 61.561 62.300 -0.576 0.000 0.860 120 V CB 1.261 32.510 31.823 -0.956 0.000 0.991 120 V HN 0.935 nan 8.190 nan 0.000 0.427 121 W N 4.938 126.191 121.300 -0.079 0.000 2.433 121 W HA 0.663 5.321 4.660 -0.002 0.000 0.315 121 W C -0.395 176.147 176.519 0.038 0.000 1.087 121 W CA -0.630 56.729 57.345 0.023 0.000 1.205 121 W CB 1.359 30.890 29.460 0.118 0.000 1.288 121 W HN 0.275 nan 8.180 nan 0.000 0.504 122 I N 3.453 124.154 120.570 0.219 0.000 2.321 122 I HA 0.056 4.225 4.170 -0.002 0.000 0.291 122 I C 0.312 176.545 176.117 0.194 0.000 0.998 122 I CA -0.996 60.393 61.300 0.149 0.000 1.227 122 I CB 0.582 38.607 38.000 0.042 0.000 1.368 122 I HN 0.417 nan 8.210 nan 0.000 0.466 123 D N 8.876 129.372 120.400 0.161 0.000 2.450 123 D HA 0.063 4.702 4.640 -0.002 0.000 0.247 123 D C -1.690 174.672 176.300 0.104 0.000 1.162 123 D CA -1.114 52.962 54.000 0.128 0.000 0.879 123 D CB 2.129 42.987 40.800 0.096 0.000 1.163 123 D HN 0.236 nan 8.370 nan 0.000 0.472 124 P HA -0.067 nan 4.420 nan 0.000 0.219 124 P C 0.725 178.056 177.300 0.051 0.000 1.150 124 P CA 0.897 64.053 63.100 0.093 0.000 0.814 124 P CB 0.493 32.270 31.700 0.128 0.000 0.787 125 E N -0.366 119.859 120.200 0.042 0.000 2.086 125 E HA -0.065 4.283 4.350 -0.002 0.000 0.190 125 E C 0.723 177.340 176.600 0.027 0.000 0.975 125 E CA 1.119 57.535 56.400 0.027 0.000 0.813 125 E CB -0.269 29.442 29.700 0.018 0.000 0.768 125 E HN 0.369 nan 8.360 nan 0.000 0.457 126 D N -2.125 118.297 120.400 0.036 0.000 2.692 126 D HA 0.146 4.785 4.640 -0.002 0.000 0.290 126 D C 0.807 177.135 176.300 0.048 0.000 1.455 126 D CA 0.285 54.307 54.000 0.037 0.000 0.796 126 D CB -0.099 40.721 40.800 0.034 0.000 1.131 126 D HN 0.174 nan 8.370 nan 0.000 0.467 127 G N 1.796 110.627 108.800 0.051 0.000 2.397 127 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.312 127 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.312 127 G C 0.620 175.570 174.900 0.084 0.000 0.970 127 G CA 1.181 46.317 45.100 0.060 0.000 0.770 127 G HN 0.728 nan 8.290 nan 0.000 0.513 128 S N -1.030 114.729 115.700 0.097 0.000 2.593 128 S HA 0.514 4.982 4.470 -0.002 0.000 0.269 128 S C 0.058 174.765 174.600 0.178 0.000 1.334 128 S CA -0.301 57.977 58.200 0.131 0.000 1.015 128 S CB 1.598 64.871 63.200 0.122 0.000 0.912 128 S HN 0.469 nan 8.310 nan 0.000 0.541 129 E N 0.671 121.015 120.200 0.241 0.000 2.191 129 E HA 0.304 4.653 4.350 -0.002 0.000 0.274 129 E C -1.589 175.265 176.600 0.424 0.000 0.948 129 E CA -0.624 55.954 56.400 0.297 0.000 0.802 129 E CB 1.311 31.233 29.700 0.370 0.000 1.137 129 E HN 0.683 nan 8.360 nan 0.000 0.397 130 Y N 2.523 122.970 120.300 0.244 0.000 2.328 130 Y HA 0.326 4.875 4.550 -0.002 0.000 0.337 130 Y C -1.383 174.664 175.900 0.245 0.000 0.966 130 Y CA -0.979 57.289 58.100 0.279 0.000 1.136 130 Y CB 0.581 39.168 38.460 0.212 0.000 1.170 130 Y HN 0.558 nan 8.280 nan 0.000 0.470 131 W N 0.000 120.974 121.300 -0.543 0.000 2.388 131 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 131 W CA 0.000 57.131 57.345 -0.357 0.000 1.226 131 W CB 0.000 29.353 29.460 -0.179 0.000 1.126 131 W HN 0.000 nan 8.180 nan 0.000 0.535