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 1amm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRG FQGHCYECSS DCPNLQPYFS RCNSIRVDSG CWMLYERPNY DATA SEQUENCE QGHQYFLRRG DYPDYQQWMG FNDSIRSCRL IPQHTGTFRM RIYERDDFRG DATA SEQUENCE QMSEITDDCP SLQDRFHLTE VHSLNVLEGS WVLYEMPSYR GRQYLLRPGE DATA SEQUENCE YRRYLDWGAM NAKVGSLRRV MDFY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 175.109 174.900 0.349 0.000 0.946 1 G CA 0.000 45.206 45.100 0.176 0.000 0.502 2 K N 1.051 121.689 120.400 0.396 0.000 2.581 2 K HA 0.708 5.035 4.320 0.012 0.000 0.249 2 K C -1.655 174.905 176.600 -0.066 0.000 0.966 2 K CA -0.797 55.583 56.287 0.154 0.000 0.811 2 K CB 1.999 34.518 32.500 0.031 0.000 1.223 2 K HN 0.598 nan 8.250 nan 0.000 0.438 3 I N 2.388 122.694 120.570 -0.440 0.000 2.686 3 I HA 0.478 4.655 4.170 0.012 0.000 0.295 3 I C -1.469 174.138 176.117 -0.850 0.000 1.114 3 I CA -0.384 60.395 61.300 -0.868 0.000 1.038 3 I CB 2.589 39.544 38.000 -1.742 0.000 1.238 3 I HN 0.610 nan 8.210 nan 0.000 0.420 4 T N 6.729 120.814 114.554 -0.782 0.000 2.841 4 T HA 0.522 4.879 4.350 0.012 0.000 0.285 4 T C -0.915 173.308 174.700 -0.794 0.000 0.991 4 T CA -0.173 61.503 62.100 -0.707 0.000 0.966 4 T CB 0.660 69.269 68.868 -0.431 0.000 0.962 4 T HN 0.211 nan 8.240 nan 0.000 0.438 5 F N 2.564 122.169 119.950 -0.574 0.000 2.420 5 F HA 0.598 5.132 4.527 0.011 0.000 0.342 5 F C -0.218 175.147 175.800 -0.726 0.000 1.113 5 F CA -0.922 56.699 58.000 -0.632 0.000 1.059 5 F CB 0.879 39.202 39.000 -1.129 0.000 1.128 5 F HN 0.483 nan 8.300 nan 0.000 0.475 6 Y N 0.942 121.182 120.300 -0.099 0.000 2.446 6 Y HA 0.281 4.838 4.550 0.011 0.000 0.345 6 Y C 1.081 176.994 175.900 0.021 0.000 0.984 6 Y CA -0.866 57.213 58.100 -0.035 0.000 1.058 6 Y CB 1.648 40.132 38.460 0.039 0.000 1.220 6 Y HN 0.624 nan 8.280 nan 0.000 0.455 7 E N 0.668 121.002 120.200 0.223 0.000 2.152 7 E HA -0.066 4.291 4.350 0.012 0.000 0.192 7 E C -0.506 176.217 176.600 0.204 0.000 0.983 7 E CA 0.877 57.422 56.400 0.241 0.000 0.818 7 E CB 0.312 30.174 29.700 0.269 0.000 0.758 7 E HN 0.615 nan 8.360 nan 0.000 0.467 8 D N -0.260 120.245 120.400 0.175 0.000 2.392 8 D HA 0.250 4.897 4.640 0.012 0.000 0.246 8 D C -0.025 176.282 176.300 0.013 0.000 1.013 8 D CA -0.545 53.512 54.000 0.094 0.000 0.993 8 D CB 1.113 41.960 40.800 0.078 0.000 1.219 8 D HN -0.143 nan 8.370 nan 0.000 0.538 9 R N -0.516 119.953 120.500 -0.053 0.000 2.738 9 R HA 0.375 4.722 4.340 0.012 0.000 0.268 9 R C 0.898 177.021 176.300 -0.294 0.000 1.062 9 R CA 0.405 56.401 56.100 -0.172 0.000 1.158 9 R CB 0.235 30.439 30.300 -0.159 0.000 1.046 9 R HN 0.711 nan 8.270 nan 0.000 0.493 10 G N 1.863 110.330 108.800 -0.556 0.000 2.221 10 G HA2 -0.287 3.680 3.960 0.012 0.000 0.265 10 G HA3 -0.287 3.680 3.960 0.012 0.000 0.265 10 G C 0.082 174.608 174.900 -0.623 0.000 1.041 10 G CA 0.272 44.987 45.100 -0.641 0.000 0.807 10 G HN 0.667 nan 8.290 nan 0.000 0.502 11 F N -2.944 116.785 119.950 -0.368 0.000 2.926 11 F HA -0.193 4.341 4.527 0.011 0.000 0.288 11 F C 0.922 176.447 175.800 -0.458 0.000 0.756 11 F CA 1.094 58.541 58.000 -0.922 0.000 1.292 11 F CB -2.046 36.415 39.000 -0.899 0.000 1.482 11 F HN 0.482 nan 8.300 nan 0.000 0.400 12 Q N 0.594 120.341 119.800 -0.088 0.000 2.204 12 Q HA 0.759 5.105 4.340 0.012 0.000 0.254 12 Q C 0.998 177.118 176.000 0.199 0.000 0.981 12 Q CA 0.203 56.050 55.803 0.074 0.000 0.897 12 Q CB 1.664 30.420 28.738 0.030 0.000 1.273 12 Q HN 0.578 nan 8.270 nan 0.000 0.464 13 G N 0.416 109.333 108.800 0.195 0.000 2.681 13 G HA2 -0.264 3.703 3.960 0.012 0.000 0.220 13 G HA3 -0.264 3.703 3.960 0.012 0.000 0.220 13 G C -0.707 174.353 174.900 0.268 0.000 1.353 13 G CA -0.070 45.158 45.100 0.214 0.000 0.872 13 G HN 0.827 nan 8.290 nan 0.000 0.557 14 H N 0.023 119.187 119.070 0.157 0.000 2.928 14 H HA 0.488 5.051 4.556 0.012 0.000 0.338 14 H C 1.140 176.535 175.328 0.111 0.000 1.047 14 H CA 0.862 56.995 56.048 0.142 0.000 1.435 14 H CB 0.093 29.944 29.762 0.150 0.000 1.428 14 H HN 1.259 nan 8.280 nan 0.000 0.590 15 C N 3.841 122.782 119.300 -0.598 0.000 3.213 15 C HA 0.731 5.198 4.460 0.012 0.000 0.319 15 C C -1.337 173.376 174.990 -0.461 0.000 1.386 15 C CA -1.124 57.549 59.018 -0.575 0.000 1.494 15 C CB 0.666 27.877 27.740 -0.880 0.000 1.905 15 C HN 0.850 nan 8.230 nan 0.000 0.456 16 Y N 0.280 120.304 120.300 -0.461 0.000 2.442 16 Y HA 0.574 5.130 4.550 0.011 0.000 0.330 16 Y C -0.725 175.058 175.900 -0.195 0.000 1.100 16 Y CA -0.338 57.649 58.100 -0.188 0.000 1.034 16 Y CB 1.315 39.877 38.460 0.171 0.000 1.285 16 Y HN 1.001 nan 8.280 nan 0.000 0.440 17 E N 5.466 125.204 120.200 -0.770 0.000 2.197 17 E HA 0.525 4.881 4.350 0.012 0.000 0.281 17 E C -1.476 174.575 176.600 -0.915 0.000 0.995 17 E CA -0.554 55.435 56.400 -0.686 0.000 0.808 17 E CB 1.050 30.486 29.700 -0.439 0.000 1.093 17 E HN 0.737 nan 8.360 nan 0.000 0.394 18 C N 3.083 122.060 119.300 -0.538 0.000 2.455 18 C HA 0.556 5.023 4.460 0.012 0.000 0.320 18 C C 0.347 175.342 174.990 0.008 0.000 1.226 18 C CA -0.320 58.567 59.018 -0.218 0.000 1.569 18 C CB 0.994 28.828 27.740 0.156 0.000 2.200 18 C HN 0.782 nan 8.230 nan 0.000 0.491 19 S N 2.240 118.041 115.700 0.168 0.000 2.819 19 S HA 0.317 4.794 4.470 0.012 0.000 0.249 19 S C -0.090 174.698 174.600 0.315 0.000 1.030 19 S CA 0.042 58.406 58.200 0.274 0.000 1.052 19 S CB -0.051 63.213 63.200 0.106 0.000 1.017 19 S HN 1.122 nan 8.310 nan 0.000 0.576 20 S N 0.137 116.082 115.700 0.409 0.000 2.661 20 S HA 0.485 4.962 4.470 0.012 0.000 0.268 20 S C -2.116 172.697 174.600 0.355 0.000 1.162 20 S CA -1.012 57.343 58.200 0.258 0.000 0.817 20 S CB 0.520 63.823 63.200 0.172 0.000 1.141 20 S HN -0.048 nan 8.310 nan 0.000 0.477 21 D N 0.495 121.035 120.400 0.233 0.000 2.478 21 D HA 0.327 4.974 4.640 0.012 0.000 0.234 21 D C -0.367 176.153 176.300 0.366 0.000 1.154 21 D CA 0.333 54.517 54.000 0.307 0.000 0.874 21 D CB 0.751 41.679 40.800 0.213 0.000 1.198 21 D HN 0.736 nan 8.370 nan 0.000 0.455 22 C N 4.488 124.058 119.300 0.450 0.000 2.599 22 C HA 0.339 4.806 4.460 0.012 0.000 0.354 22 C C -2.049 173.079 174.990 0.229 0.000 1.092 22 C CA -1.501 57.719 59.018 0.337 0.000 1.280 22 C CB 1.452 29.411 27.740 0.365 0.000 1.829 22 C HN 0.458 nan 8.230 nan 0.000 0.454 23 P HA 0.106 nan 4.420 nan 0.000 0.249 23 P C -0.306 176.824 177.300 -0.283 0.000 1.229 23 P CA 0.785 63.640 63.100 -0.408 0.000 0.788 23 P CB 0.095 31.574 31.700 -0.369 0.000 1.072 24 N N 0.196 118.820 118.700 -0.126 0.000 2.699 24 N HA 0.168 4.915 4.740 0.012 0.000 0.271 24 N C 0.104 175.516 175.510 -0.164 0.000 1.216 24 N CA -0.265 52.683 53.050 -0.169 0.000 0.844 24 N CB 0.412 38.789 38.487 -0.182 0.000 1.462 24 N HN -0.232 nan 8.380 nan 0.000 0.555 25 L N 1.816 122.905 121.223 -0.224 0.000 2.567 25 L HA 0.199 4.546 4.340 0.012 0.000 0.225 25 L C 2.060 178.521 176.870 -0.681 0.000 1.119 25 L CA 0.272 54.917 54.840 -0.324 0.000 0.871 25 L CB 0.114 41.899 42.059 -0.456 0.000 1.036 25 L HN 0.590 nan 8.230 nan 0.000 0.459 26 Q N 0.823 120.288 119.800 -0.558 0.000 2.170 26 Q HA -0.170 4.177 4.340 0.012 0.000 0.203 26 Q C -0.620 175.061 176.000 -0.531 0.000 0.976 26 Q CA 1.471 56.955 55.803 -0.533 0.000 0.858 26 Q CB -0.361 28.176 28.738 -0.335 0.000 0.907 26 Q HN 0.331 nan 8.270 nan 0.000 0.433 27 P HA -0.125 nan 4.420 nan 0.000 0.225 27 P C -0.105 176.795 177.300 -0.667 0.000 1.148 27 P CA 1.075 63.774 63.100 -0.669 0.000 0.779 27 P CB 0.043 31.180 31.700 -0.938 0.000 0.780 28 Y N -1.336 118.757 120.300 -0.345 0.000 2.503 28 Y HA 0.273 4.829 4.550 0.011 0.000 0.277 28 Y C 1.009 177.005 175.900 0.159 0.000 1.102 28 Y CA -0.352 57.610 58.100 -0.229 0.000 1.261 28 Y CB -0.182 37.770 38.460 -0.846 0.000 1.096 28 Y HN -0.112 nan 8.280 nan 0.000 0.546 29 F N -3.038 116.974 119.950 0.104 0.000 2.703 29 F HA 0.470 5.003 4.527 0.011 0.000 0.308 29 F C 0.467 176.312 175.800 0.075 0.000 1.126 29 F CA -1.103 57.017 58.000 0.200 0.000 0.959 29 F CB 0.685 39.821 39.000 0.227 0.000 1.297 29 F HN -0.268 nan 8.300 nan 0.000 0.441 30 S N 0.705 116.553 115.700 0.246 0.000 2.503 30 S HA 0.385 4.862 4.470 0.012 0.000 0.215 30 S C 0.255 174.939 174.600 0.140 0.000 1.003 30 S CA 0.382 58.632 58.200 0.083 0.000 0.910 30 S CB -0.131 63.112 63.200 0.071 0.000 0.790 30 S HN 0.982 nan 8.310 nan 0.000 0.514 31 R N -1.298 119.405 120.500 0.338 0.000 2.728 31 R HA 0.697 5.044 4.340 0.012 0.000 0.274 31 R C -2.107 174.466 176.300 0.454 0.000 1.030 31 R CA -0.905 55.387 56.100 0.320 0.000 0.876 31 R CB 0.871 31.300 30.300 0.216 0.000 1.259 31 R HN 0.139 nan 8.270 nan 0.000 0.468 32 C N 1.530 121.053 119.300 0.372 0.000 2.522 32 C HA 0.524 4.991 4.460 0.012 0.000 0.344 32 C C -0.537 174.715 174.990 0.437 0.000 1.104 32 C CA -0.499 58.735 59.018 0.359 0.000 1.317 32 C CB 0.709 28.666 27.740 0.360 0.000 1.896 32 C HN 0.930 nan 8.230 nan 0.000 0.443 33 N N 2.113 121.034 118.700 0.368 0.000 2.171 33 N HA 0.139 4.886 4.740 0.012 0.000 0.212 33 N C -0.185 175.486 175.510 0.268 0.000 1.184 33 N CA 0.365 53.610 53.050 0.326 0.000 0.888 33 N CB 0.947 39.537 38.487 0.171 0.000 1.038 33 N HN 0.877 nan 8.380 nan 0.000 0.517 34 S N -0.292 115.626 115.700 0.363 0.000 2.567 34 S HA 0.662 5.139 4.470 0.012 0.000 0.270 34 S C -1.066 173.790 174.600 0.426 0.000 1.152 34 S CA -0.777 57.584 58.200 0.268 0.000 0.835 34 S CB 2.023 64.986 63.200 -0.394 0.000 1.115 34 S HN 0.001 nan 8.310 nan 0.000 0.459 35 I N 0.627 121.490 120.570 0.489 0.000 2.692 35 I HA 0.512 4.689 4.170 0.012 0.000 0.293 35 I C -0.723 175.695 176.117 0.501 0.000 1.200 35 I CA -0.570 60.901 61.300 0.285 0.000 1.036 35 I CB 2.610 40.459 38.000 -0.252 0.000 1.258 35 I HN 0.762 nan 8.210 nan 0.000 0.421 36 R N 5.082 125.750 120.500 0.281 0.000 2.393 36 R HA 0.674 5.021 4.340 0.012 0.000 0.315 36 R C -1.751 174.507 176.300 -0.070 0.000 0.952 36 R CA -0.471 55.702 56.100 0.121 0.000 0.842 36 R CB 1.690 31.962 30.300 -0.048 0.000 1.163 36 R HN 0.432 nan 8.270 nan 0.000 0.450 37 V N 5.410 125.337 119.914 0.021 0.000 2.364 37 V HA 0.111 4.238 4.120 0.012 0.000 0.272 37 V C 0.237 176.345 176.094 0.023 0.000 1.036 37 V CA -0.296 61.963 62.300 -0.068 0.000 0.880 37 V CB 1.402 33.254 31.823 0.047 0.000 0.991 37 V HN 0.886 nan 8.190 nan 0.000 0.460 38 D N 2.456 122.849 120.400 -0.011 0.000 2.216 38 D HA 0.056 4.702 4.640 0.012 0.000 0.208 38 D C 0.841 177.188 176.300 0.078 0.000 0.960 38 D CA 1.076 55.084 54.000 0.014 0.000 0.861 38 D CB 0.777 41.563 40.800 -0.023 0.000 0.985 38 D HN 0.690 nan 8.370 nan 0.000 0.493 39 S N -1.475 114.315 115.700 0.151 0.000 2.552 39 S HA 0.562 5.039 4.470 0.012 0.000 0.272 39 S C -0.125 174.646 174.600 0.285 0.000 1.150 39 S CA -0.154 58.149 58.200 0.172 0.000 0.849 39 S CB 2.286 65.550 63.200 0.107 0.000 1.113 39 S HN 0.390 nan 8.310 nan 0.000 0.458 40 G N -0.084 108.805 108.800 0.148 0.000 2.662 40 G HA2 0.083 4.050 3.960 0.012 0.000 0.686 40 G HA3 0.083 4.050 3.960 0.012 0.000 0.686 40 G C -0.497 174.387 174.900 -0.027 0.000 1.271 40 G CA -0.533 44.553 45.100 -0.023 0.000 0.816 40 G HN 1.593 nan 8.290 nan 0.000 0.608 41 C N 0.116 119.283 119.300 -0.222 0.000 2.329 41 C HA 0.851 5.318 4.460 0.012 0.000 0.329 41 C C -0.190 174.650 174.990 -0.251 0.000 1.275 41 C CA -0.352 58.597 59.018 -0.115 0.000 1.726 41 C CB 0.239 28.021 27.740 0.069 0.000 2.291 41 C HN 0.606 nan 8.230 nan 0.000 0.514 42 W N 2.357 123.627 121.300 -0.051 0.000 2.844 42 W HA 0.684 5.353 4.660 0.014 0.000 0.340 42 W C -0.227 176.347 176.519 0.091 0.000 1.093 42 W CA -0.755 56.609 57.345 0.033 0.000 1.212 42 W CB 1.304 30.746 29.460 -0.029 0.000 1.422 42 W HN 0.316 nan 8.180 nan 0.000 0.515 43 M N 3.146 122.965 119.600 0.365 0.000 2.227 43 M HA 0.557 5.044 4.480 0.012 0.000 0.335 43 M C -1.397 175.000 176.300 0.162 0.000 1.053 43 M CA -0.244 55.167 55.300 0.184 0.000 0.973 43 M CB 0.742 33.387 32.600 0.074 0.000 1.623 43 M HN 0.284 nan 8.290 nan 0.000 0.434 44 L N 4.585 125.807 121.223 -0.002 0.000 2.330 44 L HA 0.607 4.954 4.340 0.012 0.000 0.271 44 L C -1.428 175.369 176.870 -0.122 0.000 1.013 44 L CA -0.939 53.986 54.840 0.141 0.000 0.816 44 L CB 1.678 43.832 42.059 0.157 0.000 1.287 44 L HN 0.603 nan 8.230 nan 0.000 0.435 45 Y N -0.591 119.847 120.300 0.229 0.000 2.512 45 Y HA 0.148 4.704 4.550 0.011 0.000 0.348 45 Y C 0.842 176.853 175.900 0.184 0.000 0.990 45 Y CA -0.680 57.515 58.100 0.157 0.000 1.033 45 Y CB 2.036 40.611 38.460 0.191 0.000 1.259 45 Y HN 0.625 nan 8.280 nan 0.000 0.461 46 E N 1.710 122.105 120.200 0.325 0.000 2.150 46 E HA -0.050 4.307 4.350 0.012 0.000 0.193 46 E C -0.086 176.630 176.600 0.193 0.000 0.985 46 E CA 0.978 57.557 56.400 0.298 0.000 0.814 46 E CB 0.369 30.249 29.700 0.299 0.000 0.752 46 E HN 0.559 nan 8.360 nan 0.000 0.466 47 R N 0.185 120.787 120.500 0.171 0.000 2.892 47 R HA 0.397 4.744 4.340 0.012 0.000 0.265 47 R C -2.594 173.706 176.300 0.000 0.000 1.025 47 R CA -2.354 53.787 56.100 0.068 0.000 0.982 47 R CB 1.454 31.785 30.300 0.051 0.000 1.185 47 R HN -0.043 nan 8.270 nan 0.000 0.484 48 P HA 0.029 nan 4.420 nan 0.000 0.272 48 P C -0.537 176.602 177.300 -0.269 0.000 1.240 48 P CA -0.013 62.976 63.100 -0.184 0.000 0.791 48 P CB 0.354 31.951 31.700 -0.171 0.000 0.978 49 N N -0.536 117.857 118.700 -0.512 0.000 2.741 49 N HA -0.211 4.536 4.740 0.012 0.000 0.250 49 N C -0.874 174.291 175.510 -0.574 0.000 1.115 49 N CA 0.723 53.395 53.050 -0.630 0.000 0.724 49 N CB -2.133 36.179 38.487 -0.292 0.000 1.090 49 N HN 0.454 nan 8.380 nan 0.000 0.558 50 Y N -2.435 117.631 120.300 -0.389 0.000 3.178 50 Y HA -0.291 4.267 4.550 0.013 0.000 0.200 50 Y C 0.744 176.393 175.900 -0.419 0.000 1.427 50 Y CA 0.816 58.322 58.100 -0.990 0.000 1.250 50 Y CB -2.349 35.518 38.460 -0.987 0.000 1.421 50 Y HN 0.370 nan 8.280 nan 0.000 0.506 51 Q N -0.585 119.221 119.800 0.009 0.000 2.668 51 Q HA 0.750 5.097 4.340 0.012 0.000 0.298 51 Q C 0.808 176.940 176.000 0.219 0.000 1.071 51 Q CA -0.719 55.170 55.803 0.143 0.000 0.789 51 Q CB 2.861 31.626 28.738 0.044 0.000 1.497 51 Q HN 0.621 nan 8.270 nan 0.000 0.460 52 G N 0.014 108.899 108.800 0.141 0.000 2.681 52 G HA2 -0.225 3.742 3.960 0.012 0.000 0.220 52 G HA3 -0.225 3.742 3.960 0.012 0.000 0.220 52 G C -1.024 173.889 174.900 0.021 0.000 1.353 52 G CA -0.506 44.646 45.100 0.088 0.000 0.872 52 G HN 0.690 nan 8.290 nan 0.000 0.557 53 H N 1.194 120.208 119.070 -0.093 0.000 2.871 53 H HA 0.441 5.004 4.556 0.011 0.000 0.355 53 H C 0.991 175.973 175.328 -0.576 0.000 1.092 53 H CA 1.166 57.021 56.048 -0.322 0.000 1.420 53 H CB 0.436 30.034 29.762 -0.273 0.000 1.400 53 H HN 0.583 nan 8.280 nan 0.000 0.604 54 Q N 1.961 121.365 119.800 -0.661 0.000 2.348 54 Q HA 0.451 4.798 4.340 0.012 0.000 0.271 54 Q C -1.240 174.222 176.000 -0.897 0.000 1.067 54 Q CA -0.897 54.418 55.803 -0.812 0.000 0.839 54 Q CB 2.321 30.688 28.738 -0.618 0.000 1.354 54 Q HN 0.559 nan 8.270 nan 0.000 0.447 55 Y N 0.357 120.592 120.300 -0.108 0.000 2.433 55 Y HA 0.384 4.941 4.550 0.012 0.000 0.337 55 Y C -1.069 174.875 175.900 0.074 0.000 1.026 55 Y CA -1.028 57.110 58.100 0.063 0.000 1.037 55 Y CB 1.218 39.769 38.460 0.152 0.000 1.245 55 Y HN 0.572 nan 8.280 nan 0.000 0.443 56 F N 4.497 124.523 119.950 0.126 0.000 2.404 56 F HA 0.768 5.302 4.527 0.012 0.000 0.345 56 F C -1.606 174.272 175.800 0.129 0.000 1.110 56 F CA -1.264 56.788 58.000 0.087 0.000 1.130 56 F CB 0.517 39.559 39.000 0.071 0.000 1.129 56 F HN 0.380 nan 8.300 nan 0.000 0.500 57 L N 6.527 127.456 121.223 -0.489 0.000 2.431 57 L HA 0.572 4.919 4.340 0.012 0.000 0.266 57 L C -0.360 176.212 176.870 -0.497 0.000 0.978 57 L CA -0.431 54.147 54.840 -0.437 0.000 0.822 57 L CB 2.379 44.166 42.059 -0.455 0.000 1.310 57 L HN 0.617 nan 8.230 nan 0.000 0.409 58 R N 1.018 121.348 120.500 -0.284 0.000 2.943 58 R HA 0.629 4.976 4.340 0.012 0.000 0.246 58 R C -0.495 175.956 176.300 0.251 0.000 1.201 58 R CA -1.241 54.782 56.100 -0.130 0.000 1.056 58 R CB 1.101 31.136 30.300 -0.441 0.000 1.243 58 R HN 0.459 nan 8.270 nan 0.000 0.498 59 R N 0.174 120.877 120.500 0.338 0.000 2.566 59 R HA 0.165 4.512 4.340 0.012 0.000 0.273 59 R C 0.199 176.703 176.300 0.340 0.000 0.981 59 R CA 1.179 57.489 56.100 0.350 0.000 1.091 59 R CB 0.129 30.632 30.300 0.338 0.000 0.924 59 R HN 0.859 nan 8.270 nan 0.000 0.411 60 G N 1.726 110.653 108.800 0.212 0.000 2.356 60 G HA2 0.020 3.987 3.960 0.012 0.000 0.300 60 G HA3 0.020 3.987 3.960 0.012 0.000 0.300 60 G C -1.950 172.951 174.900 0.002 0.000 1.331 60 G CA -0.946 44.163 45.100 0.014 0.000 0.905 60 G HN 0.449 nan 8.290 nan 0.000 0.587 61 D N -0.248 120.054 120.400 -0.163 0.000 2.217 61 D HA 0.616 5.263 4.640 0.012 0.000 0.243 61 D C -1.061 175.229 176.300 -0.018 0.000 1.054 61 D CA 0.211 54.219 54.000 0.013 0.000 0.838 61 D CB 1.224 42.005 40.800 -0.033 0.000 1.162 61 D HN 0.315 nan 8.370 nan 0.000 0.472 62 Y N 2.153 122.704 120.300 0.418 0.000 2.749 62 Y HA 0.254 4.811 4.550 0.011 0.000 0.343 62 Y C -1.649 174.375 175.900 0.207 0.000 1.015 62 Y CA -1.705 56.603 58.100 0.347 0.000 1.270 62 Y CB 1.907 40.679 38.460 0.520 0.000 1.097 62 Y HN 0.271 nan 8.280 nan 0.000 0.571 63 P HA 0.007 nan 4.420 nan 0.000 0.245 63 P C -0.709 176.411 177.300 -0.298 0.000 1.212 63 P CA 0.833 63.702 63.100 -0.385 0.000 0.774 63 P CB 0.363 31.936 31.700 -0.212 0.000 0.999 64 D N -2.497 117.792 120.400 -0.186 0.000 2.654 64 D HA 0.046 4.693 4.640 0.012 0.000 0.231 64 D C 0.542 176.489 176.300 -0.588 0.000 1.239 64 D CA -1.049 52.748 54.000 -0.337 0.000 0.790 64 D CB -0.062 40.517 40.800 -0.369 0.000 1.480 64 D HN -0.121 nan 8.370 nan 0.000 0.442 65 Y N -0.501 119.314 120.300 -0.808 0.000 2.574 65 Y HA 0.056 4.612 4.550 0.011 0.000 0.294 65 Y C 1.718 176.847 175.900 -1.284 0.000 1.142 65 Y CA 0.708 57.760 58.100 -1.746 0.000 1.314 65 Y CB -0.605 37.127 38.460 -1.214 0.000 0.991 65 Y HN 0.431 nan 8.280 nan 0.000 0.555 66 Q N 0.027 119.392 119.800 -0.725 0.000 2.291 66 Q HA -0.157 4.190 4.340 0.012 0.000 0.205 66 Q C 1.762 177.629 176.000 -0.223 0.000 0.970 66 Q CA 1.118 56.696 55.803 -0.375 0.000 0.876 66 Q CB -0.027 28.514 28.738 -0.330 0.000 0.935 66 Q HN 0.428 nan 8.270 nan 0.000 0.455 67 Q N -1.167 118.515 119.800 -0.197 0.000 2.369 67 Q HA -0.127 4.220 4.340 0.012 0.000 0.206 67 Q C 0.664 176.899 176.000 0.391 0.000 0.963 67 Q CA 0.840 56.709 55.803 0.110 0.000 0.894 67 Q CB -0.053 28.789 28.738 0.172 0.000 0.965 67 Q HN 0.647 nan 8.270 nan 0.000 0.475 68 W N -1.278 120.162 121.300 0.233 0.000 2.966 68 W HA 0.393 5.060 4.660 0.012 0.000 0.406 68 W C -0.130 176.456 176.519 0.112 0.000 1.027 68 W CA -0.550 56.886 57.345 0.152 0.000 1.930 68 W CB 0.012 29.427 29.460 -0.075 0.000 1.144 68 W HN -0.130 nan 8.180 nan 0.000 0.626 69 M N 0.608 120.263 119.600 0.090 0.000 2.537 69 M HA -0.142 4.345 4.480 0.012 0.000 0.205 69 M C 0.233 176.574 176.300 0.069 0.000 0.450 69 M CA 1.196 56.579 55.300 0.138 0.000 0.553 69 M CB -2.888 29.900 32.600 0.313 0.000 2.046 69 M HN 0.371 nan 8.290 nan 0.000 0.797 70 G N -0.294 108.304 108.800 -0.337 0.000 2.527 70 G HA2 0.398 4.365 3.960 0.012 0.000 0.248 70 G HA3 0.398 4.365 3.960 0.012 0.000 0.248 70 G C 0.244 175.062 174.900 -0.137 0.000 1.231 70 G CA -0.358 44.421 45.100 -0.535 0.000 0.838 70 G HN 0.434 nan 8.290 nan 0.000 0.570 71 F N 1.137 120.938 119.950 -0.248 0.000 2.569 71 F HA 0.165 4.699 4.527 0.012 0.000 0.295 71 F C 0.967 176.544 175.800 -0.372 0.000 1.115 71 F CA 0.674 58.510 58.000 -0.273 0.000 1.450 71 F CB 0.262 38.918 39.000 -0.574 0.000 1.107 71 F HN 0.694 nan 8.300 nan 0.000 0.563 72 N N -1.430 116.885 118.700 -0.642 0.000 3.465 72 N HA 0.090 4.837 4.740 0.012 0.000 0.332 72 N C -1.273 173.629 175.510 -1.013 0.000 1.492 72 N CA -0.038 52.493 53.050 -0.866 0.000 0.867 72 N CB -0.370 37.965 38.487 -0.253 0.000 1.899 72 N HN -0.128 nan 8.380 nan 0.000 0.502 73 D N -1.631 118.500 120.400 -0.448 0.000 2.491 73 D HA 0.239 4.885 4.640 0.012 0.000 0.228 73 D C -0.684 175.677 176.300 0.101 0.000 1.183 73 D CA -0.158 53.795 54.000 -0.078 0.000 0.827 73 D CB -0.340 40.533 40.800 0.121 0.000 0.989 73 D HN 0.368 nan 8.370 nan 0.000 0.494 74 S N 0.472 116.229 115.700 0.095 0.000 2.422 74 S HA 0.524 5.001 4.470 0.012 0.000 0.308 74 S C -0.816 173.924 174.600 0.233 0.000 1.097 74 S CA -0.741 57.554 58.200 0.159 0.000 1.099 74 S CB 0.174 63.458 63.200 0.140 0.000 0.976 74 S HN 0.167 nan 8.310 nan 0.000 0.471 75 I N 5.965 126.672 120.570 0.227 0.000 2.476 75 I HA 0.401 4.578 4.170 0.012 0.000 0.281 75 I C 0.597 176.745 176.117 0.052 0.000 1.040 75 I CA -0.109 61.312 61.300 0.203 0.000 1.094 75 I CB 1.549 39.661 38.000 0.186 0.000 1.219 75 I HN 0.774 nan 8.210 nan 0.000 0.450 76 R N 2.675 123.197 120.500 0.036 0.000 2.509 76 R HA 0.238 4.585 4.340 0.012 0.000 0.297 76 R C 0.051 176.308 176.300 -0.072 0.000 0.951 76 R CA 0.025 56.064 56.100 -0.101 0.000 1.103 76 R CB 0.951 31.203 30.300 -0.078 0.000 1.283 76 R HN 0.698 nan 8.270 nan 0.000 0.534 77 S N -0.460 115.286 115.700 0.076 0.000 2.588 77 S HA 0.634 5.111 4.470 0.012 0.000 0.269 77 S C -0.762 174.111 174.600 0.454 0.000 1.157 77 S CA -0.970 57.318 58.200 0.146 0.000 0.824 77 S CB 2.032 65.169 63.200 -0.104 0.000 1.126 77 S HN 0.260 nan 8.310 nan 0.000 0.464 78 C N -0.096 119.570 119.300 0.609 0.000 3.171 78 C HA 0.860 5.327 4.460 0.012 0.000 0.336 78 C C -1.026 174.378 174.990 0.690 0.000 1.198 78 C CA -0.807 58.646 59.018 0.724 0.000 1.319 78 C CB 0.874 29.013 27.740 0.665 0.000 1.682 78 C HN 1.110 nan 8.230 nan 0.000 0.497 79 R N 1.089 121.936 120.500 0.579 0.000 2.494 79 R HA 0.655 5.002 4.340 0.012 0.000 0.305 79 R C -1.145 175.265 176.300 0.182 0.000 0.959 79 R CA -0.759 55.501 56.100 0.267 0.000 0.864 79 R CB 1.886 32.224 30.300 0.064 0.000 1.159 79 R HN 0.763 nan 8.270 nan 0.000 0.446 80 L N 5.521 126.655 121.223 -0.150 0.000 2.342 80 L HA 0.315 4.662 4.340 0.012 0.000 0.285 80 L C -0.620 176.038 176.870 -0.354 0.000 1.095 80 L CA 0.116 54.507 54.840 -0.749 0.000 0.843 80 L CB 0.268 41.845 42.059 -0.803 0.000 1.201 80 L HN 0.509 nan 8.230 nan 0.000 0.445 81 I N 7.583 127.992 120.570 -0.269 0.000 2.471 81 I HA 0.197 4.374 4.170 0.012 0.000 0.286 81 I C -1.731 174.329 176.117 -0.095 0.000 1.079 81 I CA -1.544 59.703 61.300 -0.088 0.000 1.398 81 I CB 0.232 38.250 38.000 0.031 0.000 1.403 81 I HN 0.538 nan 8.210 nan 0.000 0.530 82 P HA 0.031 nan 4.420 nan 0.000 0.271 82 P C -0.621 176.682 177.300 0.005 0.000 1.216 82 P CA -0.322 62.754 63.100 -0.040 0.000 0.771 82 P CB 0.466 32.153 31.700 -0.023 0.000 0.864 83 Q N 2.107 121.908 119.800 0.001 0.000 2.364 83 Q HA 0.071 4.418 4.340 0.012 0.000 0.267 83 Q C -0.725 175.322 176.000 0.079 0.000 0.999 83 Q CA 0.413 56.241 55.803 0.042 0.000 0.886 83 Q CB 0.295 29.040 28.738 0.012 0.000 1.243 83 Q HN 0.513 nan 8.270 nan 0.000 0.415 84 H N 0.721 119.769 119.070 -0.038 0.000 2.856 84 H HA 0.398 4.958 4.556 0.007 0.000 0.355 84 H C -1.476 173.782 175.328 -0.118 0.000 1.079 84 H CA -0.347 55.597 56.048 -0.174 0.000 1.240 84 H CB 1.494 30.987 29.762 -0.449 0.000 1.701 84 H HN 0.665 nan 8.280 nan 0.000 0.527 85 T N 1.725 115.860 114.554 -0.698 0.000 2.924 85 T HA 0.775 5.132 4.350 0.012 0.000 0.291 85 T C 0.636 174.932 174.700 -0.672 0.000 1.045 85 T CA -0.026 61.808 62.100 -0.443 0.000 1.015 85 T CB 1.794 70.544 68.868 -0.197 0.000 1.103 85 T HN 1.328 nan 8.240 nan 0.000 0.496 86 G N 1.166 109.794 108.800 -0.287 0.000 2.464 86 G HA2 -0.019 3.948 3.960 0.012 0.000 0.216 86 G HA3 -0.019 3.948 3.960 0.012 0.000 0.216 86 G C -0.289 174.597 174.900 -0.024 0.000 1.186 86 G CA -0.342 44.656 45.100 -0.171 0.000 1.010 86 G HN 1.116 nan 8.290 nan 0.000 0.585 87 T N 1.676 116.258 114.554 0.047 0.000 2.780 87 T HA 0.572 4.929 4.350 0.012 0.000 0.294 87 T C -0.414 174.445 174.700 0.265 0.000 0.949 87 T CA 0.283 62.498 62.100 0.192 0.000 1.074 87 T CB 0.532 69.489 68.868 0.149 0.000 0.910 87 T HN 0.424 nan 8.240 nan 0.000 0.501 88 F N 2.742 122.791 119.950 0.166 0.000 2.404 88 F HA 0.597 5.134 4.527 0.016 0.000 0.339 88 F C 0.828 176.871 175.800 0.406 0.000 1.105 88 F CA -0.853 57.252 58.000 0.176 0.000 1.087 88 F CB 1.141 39.972 39.000 -0.283 0.000 1.143 88 F HN 0.307 nan 8.300 nan 0.000 0.491 89 R N 5.055 125.923 120.500 0.615 0.000 2.548 89 R HA 0.702 5.049 4.340 0.012 0.000 0.280 89 R C -1.529 174.883 176.300 0.186 0.000 1.061 89 R CA -0.662 55.678 56.100 0.399 0.000 0.915 89 R CB 1.619 32.033 30.300 0.190 0.000 1.210 89 R HN 0.863 nan 8.270 nan 0.000 0.442 90 M N 1.535 121.072 119.600 -0.106 0.000 2.631 90 M HA 0.624 5.111 4.480 0.012 0.000 0.288 90 M C -1.290 174.814 176.300 -0.326 0.000 1.260 90 M CA -1.116 53.969 55.300 -0.358 0.000 0.842 90 M CB 2.809 34.922 32.600 -0.812 0.000 1.743 90 M HN 0.358 nan 8.290 nan 0.000 0.461 91 R N 1.894 122.193 120.500 -0.335 0.000 2.561 91 R HA 0.755 5.102 4.340 0.012 0.000 0.297 91 R C -1.023 174.982 176.300 -0.491 0.000 0.969 91 R CA -0.712 55.133 56.100 -0.426 0.000 0.879 91 R CB 2.436 32.488 30.300 -0.414 0.000 1.178 91 R HN 0.884 nan 8.270 nan 0.000 0.445 92 I N -0.962 119.257 120.570 -0.585 0.000 2.607 92 I HA 0.574 4.751 4.170 0.012 0.000 0.305 92 I C -1.132 174.623 176.117 -0.603 0.000 0.995 92 I CA -0.964 60.066 61.300 -0.449 0.000 1.148 92 I CB 1.266 39.021 38.000 -0.408 0.000 1.323 92 I HN 0.426 nan 8.210 nan 0.000 0.461 93 Y N 1.815 122.064 120.300 -0.086 0.000 2.512 93 Y HA 0.317 4.873 4.550 0.009 0.000 0.348 93 Y C 0.918 176.862 175.900 0.073 0.000 0.990 93 Y CA -0.646 57.451 58.100 -0.005 0.000 1.033 93 Y CB 2.161 40.675 38.460 0.089 0.000 1.259 93 Y HN 0.639 nan 8.280 nan 0.000 0.461 94 E N 1.238 121.564 120.200 0.210 0.000 2.152 94 E HA -0.016 4.341 4.350 0.012 0.000 0.192 94 E C 0.058 176.805 176.600 0.245 0.000 0.983 94 E CA 0.874 57.390 56.400 0.193 0.000 0.818 94 E CB 0.388 30.155 29.700 0.112 0.000 0.758 94 E HN 0.515 nan 8.360 nan 0.000 0.467 95 R N 1.177 121.808 120.500 0.218 0.000 2.856 95 R HA 0.129 4.476 4.340 0.012 0.000 0.258 95 R C -0.467 175.966 176.300 0.222 0.000 1.066 95 R CA -0.787 55.395 56.100 0.136 0.000 1.045 95 R CB 0.846 31.174 30.300 0.046 0.000 1.178 95 R HN 0.031 nan 8.270 nan 0.000 0.499 96 D N -0.479 120.015 120.400 0.156 0.000 2.371 96 D HA -0.024 4.623 4.640 0.012 0.000 0.242 96 D C 0.159 176.473 176.300 0.023 0.000 1.218 96 D CA -0.220 53.858 54.000 0.130 0.000 0.945 96 D CB 0.293 41.135 40.800 0.069 0.000 1.137 96 D HN 0.545 nan 8.370 nan 0.000 0.464 97 D N -1.380 118.976 120.400 -0.072 0.000 2.870 97 D HA -0.243 4.404 4.640 0.012 0.000 0.228 97 D C -0.663 175.513 176.300 -0.206 0.000 1.147 97 D CA 0.287 54.142 54.000 -0.241 0.000 0.757 97 D CB -1.161 39.541 40.800 -0.163 0.000 1.091 97 D HN 0.399 nan 8.370 nan 0.000 0.429 98 F N -2.067 117.651 119.950 -0.387 0.000 3.039 98 F HA -0.312 4.223 4.527 0.012 0.000 0.287 98 F C 1.015 176.486 175.800 -0.549 0.000 0.956 98 F CA 0.848 58.225 58.000 -1.038 0.000 0.971 98 F CB -2.057 36.341 39.000 -1.003 0.000 0.943 98 F HN 0.237 nan 8.300 nan 0.000 0.766 99 R N -0.703 119.797 120.500 0.001 0.000 2.902 99 R HA 0.776 5.123 4.340 0.012 0.000 0.258 99 R C 0.901 177.317 176.300 0.193 0.000 1.071 99 R CA -0.455 55.702 56.100 0.095 0.000 1.024 99 R CB 1.795 32.122 30.300 0.044 0.000 1.184 99 R HN 0.450 nan 8.270 nan 0.000 0.492 100 G N 0.894 109.780 108.800 0.144 0.000 2.741 100 G HA2 -0.300 3.667 3.960 0.012 0.000 0.222 100 G HA3 -0.300 3.667 3.960 0.012 0.000 0.222 100 G C -0.779 174.210 174.900 0.147 0.000 1.364 100 G CA -0.381 44.795 45.100 0.126 0.000 0.866 100 G HN 0.617 nan 8.290 nan 0.000 0.555 101 Q N -0.563 119.284 119.800 0.079 0.000 2.364 101 Q HA 0.477 4.824 4.340 0.012 0.000 0.267 101 Q C 0.649 176.609 176.000 -0.066 0.000 0.999 101 Q CA 0.004 55.818 55.803 0.019 0.000 0.886 101 Q CB 0.432 29.169 28.738 -0.002 0.000 1.243 101 Q HN 0.685 nan 8.270 nan 0.000 0.415 102 M N 2.580 122.082 119.600 -0.164 0.000 2.404 102 M HA 0.416 4.902 4.480 0.012 0.000 0.338 102 M C -1.410 174.649 176.300 -0.403 0.000 1.150 102 M CA -0.215 54.790 55.300 -0.491 0.000 1.016 102 M CB 1.785 34.060 32.600 -0.541 0.000 1.672 102 M HN 0.680 nan 8.290 nan 0.000 0.448 103 S N 3.042 118.425 115.700 -0.528 0.000 2.526 103 S HA 0.426 4.903 4.470 0.012 0.000 0.293 103 S C -1.031 173.333 174.600 -0.394 0.000 1.092 103 S CA -0.806 57.131 58.200 -0.438 0.000 0.980 103 S CB 2.011 64.746 63.200 -0.775 0.000 1.048 103 S HN 0.703 nan 8.310 nan 0.000 0.483 104 E N 2.356 122.432 120.200 -0.207 0.000 2.156 104 E HA 0.516 4.873 4.350 0.012 0.000 0.279 104 E C -1.309 175.267 176.600 -0.039 0.000 0.965 104 E CA -0.450 55.862 56.400 -0.145 0.000 0.789 104 E CB 0.592 30.245 29.700 -0.078 0.000 1.098 104 E HN 0.532 nan 8.360 nan 0.000 0.397 105 I N 3.974 124.509 120.570 -0.057 0.000 2.436 105 I HA 0.212 4.389 4.170 0.012 0.000 0.289 105 I C 0.520 176.766 176.117 0.216 0.000 1.010 105 I CA -0.458 60.881 61.300 0.065 0.000 1.098 105 I CB 2.053 40.022 38.000 -0.052 0.000 1.266 105 I HN 0.650 nan 8.210 nan 0.000 0.434 106 T N -0.928 113.814 114.554 0.313 0.000 3.111 106 T HA 0.256 4.613 4.350 0.012 0.000 0.284 106 T C -0.288 174.606 174.700 0.323 0.000 0.983 106 T CA -0.427 61.910 62.100 0.396 0.000 0.900 106 T CB -0.226 68.789 68.868 0.244 0.000 1.132 106 T HN 0.613 nan 8.240 nan 0.000 0.531 107 D N -0.486 120.106 120.400 0.320 0.000 2.592 107 D HA 0.424 5.070 4.640 0.012 0.000 0.263 107 D C -1.353 175.062 176.300 0.191 0.000 1.132 107 D CA -0.716 53.372 54.000 0.147 0.000 0.996 107 D CB 0.329 41.181 40.800 0.087 0.000 1.442 107 D HN -0.180 nan 8.370 nan 0.000 0.486 108 D N -0.516 119.918 120.400 0.057 0.000 2.414 108 D HA 0.197 4.844 4.640 0.012 0.000 0.242 108 D C -0.558 175.865 176.300 0.205 0.000 1.129 108 D CA -0.009 54.075 54.000 0.139 0.000 0.885 108 D CB 0.845 41.675 40.800 0.049 0.000 1.198 108 D HN 0.386 nan 8.370 nan 0.000 0.437 109 C N 5.477 124.939 119.300 0.271 0.000 2.362 109 C HA 0.331 4.798 4.460 0.012 0.000 0.309 109 C C -1.557 173.466 174.990 0.054 0.000 1.110 109 C CA -1.845 57.262 59.018 0.148 0.000 1.485 109 C CB 0.308 28.149 27.740 0.168 0.000 1.949 109 C HN 0.471 nan 8.230 nan 0.000 0.419 110 P HA 0.029 nan 4.420 nan 0.000 0.233 110 P C 0.216 177.315 177.300 -0.336 0.000 1.167 110 P CA 0.959 63.806 63.100 -0.422 0.000 0.770 110 P CB 0.368 31.890 31.700 -0.297 0.000 0.837 111 S N -0.579 115.013 115.700 -0.179 0.000 2.680 111 S HA 0.325 4.801 4.470 0.012 0.000 0.262 111 S C 0.473 175.016 174.600 -0.095 0.000 1.138 111 S CA -0.527 57.588 58.200 -0.142 0.000 1.072 111 S CB 0.165 63.278 63.200 -0.145 0.000 1.097 111 S HN -0.265 nan 8.310 nan 0.000 0.468 112 L N 4.399 125.616 121.223 -0.011 0.000 2.291 112 L HA 0.101 4.448 4.340 0.012 0.000 0.214 112 L C 2.608 179.500 176.870 0.038 0.000 1.120 112 L CA 1.536 56.443 54.840 0.112 0.000 0.799 112 L CB -0.304 41.859 42.059 0.173 0.000 0.925 112 L HN 0.779 nan 8.230 nan 0.000 0.446 113 Q N -0.418 119.365 119.800 -0.027 0.000 2.046 113 Q HA -0.207 4.139 4.340 0.012 0.000 0.200 113 Q C 1.605 177.481 176.000 -0.207 0.000 0.975 113 Q CA 1.633 57.400 55.803 -0.060 0.000 0.836 113 Q CB 0.128 28.848 28.738 -0.029 0.000 0.896 113 Q HN 0.418 nan 8.270 nan 0.000 0.428 114 D N -0.194 120.081 120.400 -0.209 0.000 2.097 114 D HA -0.165 4.482 4.640 0.012 0.000 0.195 114 D C 1.846 177.891 176.300 -0.425 0.000 0.989 114 D CA 1.114 54.950 54.000 -0.272 0.000 0.827 114 D CB -0.129 40.557 40.800 -0.189 0.000 0.966 114 D HN 0.223 nan 8.370 nan 0.000 0.456 115 R N -0.983 119.254 120.500 -0.439 0.000 2.100 115 R HA -0.002 4.345 4.340 0.012 0.000 0.220 115 R C 0.996 176.825 176.300 -0.784 0.000 1.091 115 R CA 0.825 56.517 56.100 -0.680 0.000 0.986 115 R CB 0.083 29.831 30.300 -0.921 0.000 0.888 115 R HN 0.121 nan 8.270 nan 0.000 0.444 116 F N -0.828 118.987 119.950 -0.225 0.000 2.746 116 F HA 0.299 4.832 4.527 0.010 0.000 0.320 116 F C -0.148 175.619 175.800 -0.055 0.000 1.097 116 F CA -0.463 57.475 58.000 -0.104 0.000 1.195 116 F CB 0.451 39.422 39.000 -0.050 0.000 1.056 116 F HN 0.045 nan 8.300 nan 0.000 0.562 117 H N 0.284 119.430 119.070 0.126 0.000 2.791 117 H HA -0.138 4.425 4.556 0.011 0.000 0.302 117 H C -0.204 175.186 175.328 0.103 0.000 1.198 117 H CA 0.488 56.588 56.048 0.086 0.000 1.145 117 H CB -1.790 28.011 29.762 0.065 0.000 1.385 117 H HN 0.256 nan 8.280 nan 0.000 0.409 118 L N 0.313 121.632 121.223 0.160 0.000 2.346 118 L HA 0.281 4.628 4.340 0.012 0.000 0.274 118 L C 1.605 178.532 176.870 0.095 0.000 1.007 118 L CA 0.107 55.027 54.840 0.133 0.000 0.818 118 L CB 1.935 44.067 42.059 0.120 0.000 1.284 118 L HN 0.175 nan 8.230 nan 0.000 0.424 119 T N -2.804 111.802 114.554 0.087 0.000 2.990 119 T HA 0.290 4.646 4.350 0.012 0.000 0.250 119 T C 0.398 175.131 174.700 0.055 0.000 1.041 119 T CA -0.119 62.020 62.100 0.065 0.000 1.010 119 T CB 0.388 69.294 68.868 0.065 0.000 1.003 119 T HN 0.508 nan 8.240 nan 0.000 0.499 120 E N 0.332 120.576 120.200 0.073 0.000 2.367 120 E HA 0.668 5.025 4.350 0.012 0.000 0.273 120 E C -1.802 174.826 176.600 0.046 0.000 0.903 120 E CA -0.965 55.453 56.400 0.029 0.000 0.764 120 E CB 3.224 32.980 29.700 0.093 0.000 1.252 120 E HN -0.045 nan 8.360 nan 0.000 0.446 121 V N 2.134 122.033 119.914 -0.026 0.000 2.531 121 V HA 0.184 4.310 4.120 0.012 0.000 0.301 121 V C -0.612 175.539 176.094 0.094 0.000 1.034 121 V CA -0.481 61.857 62.300 0.063 0.000 0.865 121 V CB 1.493 33.310 31.823 -0.010 0.000 0.995 121 V HN 0.750 nan 8.190 nan 0.000 0.424 122 H N 1.480 120.734 119.070 0.305 0.000 2.648 122 H HA 0.361 4.923 4.556 0.011 0.000 0.265 122 H C 0.692 176.246 175.328 0.376 0.000 0.961 122 H CA 0.761 57.004 56.048 0.325 0.000 1.185 122 H CB 0.767 30.652 29.762 0.205 0.000 1.449 122 H HN 0.708 nan 8.280 nan 0.000 0.523 123 S N 0.009 116.031 115.700 0.537 0.000 2.567 123 S HA 0.583 5.060 4.470 0.012 0.000 0.270 123 S C -1.635 173.324 174.600 0.599 0.000 1.152 123 S CA -1.120 57.447 58.200 0.613 0.000 0.835 123 S CB 1.870 65.378 63.200 0.513 0.000 1.115 123 S HN 0.185 nan 8.310 nan 0.000 0.459 124 L N -1.127 120.461 121.223 0.608 0.000 2.518 124 L HA 0.745 5.092 4.340 0.012 0.000 0.257 124 L C -1.097 175.944 176.870 0.285 0.000 0.980 124 L CA -0.761 54.238 54.840 0.266 0.000 0.837 124 L CB 1.765 43.754 42.059 -0.116 0.000 1.410 124 L HN 0.916 nan 8.230 nan 0.000 0.410 125 N N 0.632 119.326 118.700 -0.011 0.000 2.448 125 N HA 0.655 5.402 4.740 0.012 0.000 0.279 125 N C -1.639 173.866 175.510 -0.010 0.000 1.025 125 N CA -0.605 52.460 53.050 0.026 0.000 0.898 125 N CB 2.124 40.435 38.487 -0.292 0.000 1.303 125 N HN 0.585 nan 8.380 nan 0.000 0.495 126 V N 5.495 125.475 119.914 0.110 0.000 2.348 126 V HA 0.177 4.304 4.120 0.012 0.000 0.270 126 V C 1.228 177.364 176.094 0.070 0.000 1.037 126 V CA -0.279 62.039 62.300 0.030 0.000 0.872 126 V CB 1.148 33.035 31.823 0.107 0.000 1.002 126 V HN 0.741 nan 8.190 nan 0.000 0.464 127 L N 3.358 124.604 121.223 0.038 0.000 2.168 127 L HA 0.287 4.634 4.340 0.012 0.000 0.203 127 L C 0.602 177.479 176.870 0.012 0.000 1.078 127 L CA 0.965 55.825 54.840 0.033 0.000 0.780 127 L CB 0.247 42.321 42.059 0.025 0.000 0.939 127 L HN 0.619 nan 8.230 nan 0.000 0.451 128 E N -1.419 118.793 120.200 0.020 0.000 2.352 128 E HA 0.519 4.876 4.350 0.012 0.000 0.280 128 E C -0.572 175.858 176.600 -0.285 0.000 0.930 128 E CA -0.197 56.089 56.400 -0.190 0.000 0.765 128 E CB 2.169 31.785 29.700 -0.140 0.000 1.219 128 E HN 0.122 nan 8.360 nan 0.000 0.434 129 G N 1.311 109.625 108.800 -0.810 0.000 2.787 129 G HA2 -0.177 3.790 3.960 0.012 0.000 0.685 129 G HA3 -0.177 3.790 3.960 0.012 0.000 0.685 129 G C -0.442 174.436 174.900 -0.037 0.000 1.437 129 G CA -0.488 44.121 45.100 -0.819 0.000 0.872 129 G HN 0.404 nan 8.290 nan 0.000 0.566 130 S N -0.249 115.494 115.700 0.073 0.000 2.617 130 S HA 0.835 5.312 4.470 0.012 0.000 0.283 130 S C -0.653 174.031 174.600 0.139 0.000 1.189 130 S CA -0.108 58.212 58.200 0.199 0.000 1.036 130 S CB 1.124 64.391 63.200 0.111 0.000 1.014 130 S HN 0.611 nan 8.310 nan 0.000 0.522 131 W N 0.093 121.378 121.300 -0.025 0.000 3.029 131 W HA 0.620 5.284 4.660 0.006 0.000 0.339 131 W C -1.346 175.022 176.519 -0.251 0.000 1.198 131 W CA -0.737 56.531 57.345 -0.129 0.000 1.148 131 W CB 0.948 30.344 29.460 -0.106 0.000 1.451 131 W HN 0.273 nan 8.180 nan 0.000 0.564 132 V N 3.260 123.124 119.914 -0.082 0.000 2.384 132 V HA 0.404 4.531 4.120 0.012 0.000 0.287 132 V C -0.484 175.508 176.094 -0.170 0.000 1.020 132 V CA -1.069 61.064 62.300 -0.278 0.000 0.850 132 V CB 1.146 32.618 31.823 -0.585 0.000 0.987 132 V HN 0.482 nan 8.190 nan 0.000 0.436 133 L N 5.755 126.832 121.223 -0.243 0.000 2.289 133 L HA 0.618 4.965 4.340 0.012 0.000 0.285 133 L C -1.396 175.372 176.870 -0.169 0.000 1.049 133 L CA -0.169 54.575 54.840 -0.158 0.000 0.804 133 L CB 0.916 42.760 42.059 -0.358 0.000 1.195 133 L HN 0.586 nan 8.230 nan 0.000 0.428 134 Y N 2.898 123.251 120.300 0.087 0.000 2.409 134 Y HA 0.201 4.758 4.550 0.011 0.000 0.343 134 Y C 0.950 176.921 175.900 0.119 0.000 0.973 134 Y CA -0.585 57.593 58.100 0.129 0.000 1.064 134 Y CB 1.828 40.380 38.460 0.154 0.000 1.207 134 Y HN 0.677 nan 8.280 nan 0.000 0.452 135 E N 2.448 122.834 120.200 0.310 0.000 2.118 135 E HA -0.143 4.214 4.350 0.012 0.000 0.195 135 E C -0.244 176.451 176.600 0.159 0.000 0.992 135 E CA 1.279 57.816 56.400 0.228 0.000 0.804 135 E CB 0.227 30.064 29.700 0.228 0.000 0.741 135 E HN 0.617 nan 8.360 nan 0.000 0.458 136 M N -0.170 119.528 119.600 0.163 0.000 2.716 136 M HA 0.400 4.887 4.480 0.012 0.000 0.307 136 M C -2.421 173.888 176.300 0.015 0.000 1.223 136 M CA -2.440 52.909 55.300 0.081 0.000 0.871 136 M CB 2.020 34.669 32.600 0.082 0.000 1.739 136 M HN -0.277 nan 8.290 nan 0.000 0.475 137 P HA 0.095 nan 4.420 nan 0.000 0.270 137 P C -0.446 176.703 177.300 -0.251 0.000 1.223 137 P CA 0.408 63.417 63.100 -0.152 0.000 0.785 137 P CB 0.538 32.171 31.700 -0.111 0.000 0.923 138 S N 0.022 115.419 115.700 -0.504 0.000 3.635 138 S HA -0.208 4.268 4.470 0.012 0.000 0.328 138 S C -0.267 173.994 174.600 -0.565 0.000 1.135 138 S CA 0.851 58.675 58.200 -0.627 0.000 0.942 138 S CB -2.557 60.482 63.200 -0.268 0.000 0.930 138 S HN 0.510 nan 8.310 nan 0.000 0.512 139 Y N -2.295 117.777 120.300 -0.380 0.000 3.305 139 Y HA -0.245 4.312 4.550 0.011 0.000 0.209 139 Y C 0.557 176.212 175.900 -0.408 0.000 1.354 139 Y CA 0.825 58.334 58.100 -0.985 0.000 1.392 139 Y CB -2.055 35.860 38.460 -0.909 0.000 1.446 139 Y HN 0.552 nan 8.280 nan 0.000 0.553 140 R N -0.370 120.124 120.500 -0.009 0.000 2.919 140 R HA 0.773 5.120 4.340 0.012 0.000 0.260 140 R C 1.003 177.463 176.300 0.267 0.000 1.067 140 R CA -0.514 55.678 56.100 0.153 0.000 1.003 140 R CB 1.841 32.187 30.300 0.076 0.000 1.192 140 R HN 0.515 nan 8.270 nan 0.000 0.488 141 G N 0.986 109.933 108.800 0.245 0.000 2.598 141 G HA2 -0.284 3.683 3.960 0.012 0.000 0.244 141 G HA3 -0.284 3.683 3.960 0.012 0.000 0.244 141 G C -0.768 174.279 174.900 0.246 0.000 1.302 141 G CA -0.555 44.684 45.100 0.231 0.000 0.903 141 G HN 0.504 nan 8.290 nan 0.000 0.575 142 R N 0.603 121.212 120.500 0.181 0.000 2.594 142 R HA 0.328 4.674 4.340 0.012 0.000 0.272 142 R C 0.410 176.611 176.300 -0.164 0.000 1.074 142 R CA 0.145 56.254 56.100 0.015 0.000 1.105 142 R CB 0.374 30.677 30.300 0.005 0.000 1.008 142 R HN 0.623 nan 8.270 nan 0.000 0.472 143 Q N 1.849 121.367 119.800 -0.470 0.000 2.266 143 Q HA 0.385 4.732 4.340 0.012 0.000 0.261 143 Q C -1.376 174.040 176.000 -0.974 0.000 0.985 143 Q CA -0.580 54.858 55.803 -0.608 0.000 0.873 143 Q CB 1.957 30.439 28.738 -0.427 0.000 1.306 143 Q HN 0.455 nan 8.270 nan 0.000 0.447 144 Y N 0.663 120.833 120.300 -0.217 0.000 2.361 144 Y HA 0.259 4.815 4.550 0.011 0.000 0.328 144 Y C -0.749 175.066 175.900 -0.142 0.000 1.044 144 Y CA -0.942 57.112 58.100 -0.077 0.000 1.085 144 Y CB 1.308 39.821 38.460 0.089 0.000 1.194 144 Y HN 0.532 nan 8.280 nan 0.000 0.438 145 L N 4.962 126.217 121.223 0.053 0.000 2.455 145 L HA 0.358 4.704 4.340 0.012 0.000 0.272 145 L C -1.074 175.840 176.870 0.073 0.000 1.174 145 L CA 0.290 55.155 54.840 0.042 0.000 0.869 145 L CB 0.097 42.226 42.059 0.116 0.000 1.130 145 L HN 0.565 nan 8.230 nan 0.000 0.474 146 L N 6.664 127.889 121.223 0.004 0.000 2.318 146 L HA 0.536 4.883 4.340 0.012 0.000 0.277 146 L C 0.187 177.154 176.870 0.162 0.000 1.008 146 L CA -0.525 54.287 54.840 -0.046 0.000 0.846 146 L CB 1.018 42.900 42.059 -0.295 0.000 1.220 146 L HN 0.673 nan 8.230 nan 0.000 0.423 147 R N 2.640 123.307 120.500 0.278 0.000 2.553 147 R HA 0.469 4.816 4.340 0.012 0.000 0.263 147 R C -2.370 174.084 176.300 0.257 0.000 1.066 147 R CA -1.826 54.408 56.100 0.223 0.000 1.135 147 R CB 0.542 30.939 30.300 0.162 0.000 1.148 147 R HN 0.247 nan 8.270 nan 0.000 0.558 148 P HA 0.060 nan 4.420 nan 0.000 0.262 148 P C -0.568 176.812 177.300 0.133 0.000 1.182 148 P CA 0.615 63.794 63.100 0.133 0.000 0.761 148 P CB 0.641 32.362 31.700 0.035 0.000 0.795 149 G N 1.640 110.531 108.800 0.152 0.000 2.339 149 G HA2 0.075 4.042 3.960 0.012 0.000 0.302 149 G HA3 0.075 4.042 3.960 0.012 0.000 0.302 149 G C -1.705 173.247 174.900 0.087 0.000 1.425 149 G CA -0.777 44.342 45.100 0.032 0.000 0.899 149 G HN 0.382 nan 8.290 nan 0.000 0.619 150 E N -0.281 119.915 120.200 -0.007 0.000 2.259 150 E HA 0.446 4.802 4.350 0.012 0.000 0.281 150 E C -1.259 175.303 176.600 -0.062 0.000 1.027 150 E CA -0.185 56.329 56.400 0.190 0.000 0.838 150 E CB 1.404 31.178 29.700 0.124 0.000 1.066 150 E HN 0.386 nan 8.360 nan 0.000 0.401 151 Y N 1.976 122.488 120.300 0.352 0.000 2.646 151 Y HA 0.215 4.771 4.550 0.010 0.000 0.334 151 Y C 0.859 176.943 175.900 0.306 0.000 1.004 151 Y CA -0.691 57.603 58.100 0.324 0.000 1.301 151 Y CB 0.740 39.504 38.460 0.507 0.000 1.093 151 Y HN 0.357 nan 8.280 nan 0.000 0.530 152 R N 1.740 122.293 120.500 0.089 0.000 2.276 152 R HA 0.105 4.452 4.340 0.012 0.000 0.203 152 R C 0.373 176.664 176.300 -0.014 0.000 1.017 152 R CA 0.444 56.468 56.100 -0.126 0.000 1.010 152 R CB 0.047 30.144 30.300 -0.339 0.000 0.900 152 R HN 0.663 nan 8.270 nan 0.000 0.469 153 R N -1.492 119.003 120.500 -0.008 0.000 2.716 153 R HA 0.070 4.417 4.340 0.012 0.000 0.271 153 R C 0.525 176.537 176.300 -0.481 0.000 1.028 153 R CA -0.721 55.283 56.100 -0.160 0.000 0.883 153 R CB 0.109 30.254 30.300 -0.259 0.000 1.250 153 R HN -0.082 nan 8.270 nan 0.000 0.465 154 Y N -0.019 119.810 120.300 -0.784 0.000 2.333 154 Y HA 0.005 4.562 4.550 0.011 0.000 0.290 154 Y C 1.438 176.529 175.900 -1.348 0.000 1.144 154 Y CA 0.587 57.601 58.100 -1.811 0.000 1.228 154 Y CB -0.239 37.471 38.460 -1.251 0.000 0.985 154 Y HN 0.405 nan 8.280 nan 0.000 0.542 155 L N 1.253 121.961 121.223 -0.859 0.000 2.265 155 L HA -0.168 4.179 4.340 0.012 0.000 0.215 155 L C 1.307 178.002 176.870 -0.291 0.000 1.117 155 L CA 1.710 56.256 54.840 -0.490 0.000 0.782 155 L CB -1.097 40.702 42.059 -0.434 0.000 0.914 155 L HN 0.374 nan 8.230 nan 0.000 0.441 156 D N -1.099 119.164 120.400 -0.229 0.000 2.264 156 D HA -0.198 4.449 4.640 0.012 0.000 0.208 156 D C 1.748 178.279 176.300 0.384 0.000 0.966 156 D CA 0.946 54.991 54.000 0.074 0.000 0.864 156 D CB -0.132 40.763 40.800 0.157 0.000 0.933 156 D HN 0.666 nan 8.370 nan 0.000 0.499 157 W N -0.483 120.944 121.300 0.211 0.000 3.239 157 W HA 0.483 5.150 4.660 0.012 0.000 0.348 157 W C 1.087 177.613 176.519 0.011 0.000 1.183 157 W CA -0.032 57.384 57.345 0.118 0.000 1.819 157 W CB -0.129 29.250 29.460 -0.134 0.000 1.091 157 W HN -0.027 nan 8.180 nan 0.000 0.629 158 G N 0.293 109.075 108.800 -0.030 0.000 2.157 158 G HA2 -0.085 3.882 3.960 0.012 0.000 0.248 158 G HA3 -0.085 3.882 3.960 0.012 0.000 0.248 158 G C 0.515 175.295 174.900 -0.200 0.000 0.979 158 G CA -0.193 44.917 45.100 0.016 0.000 0.650 158 G HN 0.828 nan 8.290 nan 0.000 0.529 159 A N -0.739 121.694 122.820 -0.644 0.000 2.272 159 A HA 0.846 5.173 4.320 0.012 0.000 0.275 159 A C 1.226 178.700 177.584 -0.182 0.000 1.096 159 A CA 0.550 52.181 52.037 -0.676 0.000 0.822 159 A CB 0.661 19.143 19.000 -0.864 0.000 1.088 159 A HN 0.542 nan 8.150 nan 0.000 0.495 160 M N -0.098 119.413 119.600 -0.147 0.000 2.465 160 M HA 0.105 4.592 4.480 0.012 0.000 0.249 160 M C -0.230 175.918 176.300 -0.252 0.000 1.130 160 M CA 0.448 55.716 55.300 -0.054 0.000 1.067 160 M CB -0.059 32.523 32.600 -0.030 0.000 1.394 160 M HN 0.938 nan 8.290 nan 0.000 0.483 161 N N -2.143 116.132 118.700 -0.708 0.000 3.020 161 N HA 0.411 5.158 4.740 0.012 0.000 0.248 161 N C -0.521 174.208 175.510 -1.302 0.000 1.480 161 N CA -0.439 51.995 53.050 -1.027 0.000 0.874 161 N CB 0.649 38.906 38.487 -0.383 0.000 1.433 161 N HN -0.141 nan 8.380 nan 0.000 0.530 162 A N -0.976 121.282 122.820 -0.937 0.000 2.307 162 A HA 0.168 4.495 4.320 0.012 0.000 0.218 162 A C -0.009 177.441 177.584 -0.223 0.000 1.228 162 A CA -0.110 51.588 52.037 -0.566 0.000 0.857 162 A CB -0.470 18.104 19.000 -0.709 0.000 0.897 162 A HN 0.446 nan 8.150 nan 0.000 0.495 163 K N 0.616 120.920 120.400 -0.160 0.000 2.412 163 K HA 0.335 4.662 4.320 0.012 0.000 0.284 163 K C -1.148 175.473 176.600 0.034 0.000 1.046 163 K CA 0.255 56.522 56.287 -0.034 0.000 0.999 163 K CB 0.895 33.390 32.500 -0.008 0.000 0.941 163 K HN 0.049 nan 8.250 nan 0.000 0.474 164 V N 2.415 122.348 119.914 0.032 0.000 2.488 164 V HA 0.193 4.319 4.120 0.012 0.000 0.293 164 V C 0.758 176.875 176.094 0.038 0.000 1.027 164 V CA -0.556 61.766 62.300 0.036 0.000 0.862 164 V CB 1.647 33.451 31.823 -0.031 0.000 1.008 164 V HN 1.049 nan 8.190 nan 0.000 0.428 165 G N 3.147 111.983 108.800 0.061 0.000 2.608 165 G HA2 0.354 4.321 3.960 0.012 0.000 0.210 165 G HA3 0.354 4.321 3.960 0.012 0.000 0.210 165 G C 0.385 175.283 174.900 -0.004 0.000 1.139 165 G CA 0.832 45.948 45.100 0.026 0.000 0.812 165 G HN 0.848 nan 8.290 nan 0.000 0.529 166 S N -1.242 114.490 115.700 0.054 0.000 2.565 166 S HA 0.727 5.204 4.470 0.012 0.000 0.269 166 S C -1.517 173.245 174.600 0.270 0.000 1.153 166 S CA -0.832 57.390 58.200 0.037 0.000 0.835 166 S CB 1.865 64.876 63.200 -0.314 0.000 1.122 166 S HN 0.109 nan 8.310 nan 0.000 0.462 167 L N 1.078 122.508 121.223 0.344 0.000 2.436 167 L HA 0.686 5.033 4.340 0.012 0.000 0.268 167 L C -0.368 176.822 176.870 0.534 0.000 0.974 167 L CA -0.593 54.492 54.840 0.409 0.000 0.826 167 L CB 2.283 44.479 42.059 0.229 0.000 1.291 167 L HN 0.798 nan 8.230 nan 0.000 0.406 168 R N 2.679 123.434 120.500 0.425 0.000 2.561 168 R HA 0.560 4.907 4.340 0.012 0.000 0.297 168 R C -0.843 175.334 176.300 -0.206 0.000 0.969 168 R CA -0.804 55.323 56.100 0.045 0.000 0.879 168 R CB 1.755 31.968 30.300 -0.144 0.000 1.178 168 R HN 0.629 nan 8.270 nan 0.000 0.445 169 R N 1.814 121.932 120.500 -0.637 0.000 2.594 169 R HA 0.171 4.518 4.340 0.012 0.000 0.272 169 R C -0.330 175.483 176.300 -0.811 0.000 1.074 169 R CA -0.395 54.974 56.100 -1.219 0.000 1.105 169 R CB 1.098 30.288 30.300 -1.850 0.000 1.008 169 R HN 0.264 nan 8.270 nan 0.000 0.472 170 V N 5.505 125.074 119.914 -0.576 0.000 2.338 170 V HA 0.162 4.289 4.120 0.012 0.000 0.255 170 V C 0.104 176.162 176.094 -0.060 0.000 1.082 170 V CA 0.379 62.542 62.300 -0.230 0.000 0.951 170 V CB -0.094 31.694 31.823 -0.059 0.000 1.102 170 V HN 0.642 nan 8.190 nan 0.000 0.489 171 M N 3.010 122.523 119.600 -0.145 0.000 2.395 171 M HA 0.468 4.955 4.480 0.012 0.000 0.307 171 M C -0.433 175.820 176.300 -0.078 0.000 1.091 171 M CA -0.679 54.564 55.300 -0.095 0.000 0.919 171 M CB 2.151 34.593 32.600 -0.263 0.000 1.662 171 M HN 0.346 nan 8.290 nan 0.000 0.440 172 D N 0.807 121.195 120.400 -0.020 0.000 2.361 172 D HA 0.115 4.762 4.640 0.012 0.000 0.239 172 D C 0.524 176.801 176.300 -0.038 0.000 1.200 172 D CA 0.266 54.241 54.000 -0.041 0.000 0.915 172 D CB 0.742 41.587 40.800 0.076 0.000 1.170 172 D HN 0.444 nan 8.370 nan 0.000 0.444 173 F N 0.313 120.335 119.950 0.119 0.000 2.250 173 F HA -0.136 4.398 4.527 0.012 0.000 0.301 173 F C 0.710 176.490 175.800 -0.034 0.000 1.077 173 F CA 0.961 59.006 58.000 0.075 0.000 1.348 173 F CB -0.271 38.845 39.000 0.193 0.000 1.040 173 F HN 0.255 nan 8.300 nan 0.000 0.509 174 Y N 0.000 120.402 120.300 0.170 0.000 2.660 174 Y HA 0.000 4.557 4.550 0.011 0.000 0.201 174 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 174 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758