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 1gne_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPILGYWKIK GLVQPTRLLL EYLEEKYEEH LYERDEGDKW RNKKFELGLE DATA SEQUENCE FPNLPYYIDG DVKLTQSMAI IRYIADKHNM LGGCPKERAE ISMLEGAVLD DATA SEQUENCE IRYGVSRIAY SKDFETLKVD FLSKLPEMLK MFEDRLCHKT YLNGDHVTHP DATA SEQUENCE DFMLYDALDV VLYMDPMCLD AFPKLVCFKK RIEAIPQIDK YLKSSKYIAW DATA SEQUENCE PLQGWQATFG GGDHPPKSDL VPRGSMELDK WA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 P HA 0.445 nan 4.420 nan 0.000 0.271 2 P C -1.093 176.084 177.300 -0.206 0.000 1.216 2 P CA -0.114 62.843 63.100 -0.239 0.000 0.771 2 P CB 0.104 31.643 31.700 -0.268 0.000 0.864 3 I N 3.191 123.578 120.570 -0.306 0.000 2.392 3 I HA 0.462 4.636 4.170 0.007 0.000 0.295 3 I C -0.113 175.876 176.117 -0.213 0.000 0.985 3 I CA -0.835 60.365 61.300 -0.166 0.000 1.221 3 I CB 1.397 39.321 38.000 -0.127 0.000 1.366 3 I HN 0.180 nan 8.210 nan 0.000 0.467 4 L N 5.250 126.406 121.223 -0.112 0.000 2.441 4 L HA 0.724 5.068 4.340 0.007 0.000 0.270 4 L C -0.302 176.377 176.870 -0.319 0.000 0.973 4 L CA 0.057 54.818 54.840 -0.131 0.000 0.842 4 L CB 1.733 43.835 42.059 0.071 0.000 1.239 4 L HN 0.626 nan 8.230 nan 0.000 0.406 5 G N 2.779 111.083 108.800 -0.828 0.000 2.367 5 G HA2 0.551 4.515 3.960 0.007 0.000 0.314 5 G HA3 0.551 4.515 3.960 0.007 0.000 0.314 5 G C -1.841 172.807 174.900 -0.420 0.000 1.130 5 G CA -0.102 44.496 45.100 -0.837 0.000 0.864 5 G HN 0.544 nan 8.290 nan 0.000 0.486 6 Y N -0.050 120.031 120.300 -0.364 0.000 2.871 6 Y HA 0.529 5.084 4.550 0.008 0.000 0.331 6 Y C -1.264 174.523 175.900 -0.189 0.000 1.378 6 Y CA -2.144 55.758 58.100 -0.331 0.000 1.079 6 Y CB 0.856 39.208 38.460 -0.180 0.000 1.441 6 Y HN 0.648 nan 8.280 nan 0.000 0.446 7 W N 2.090 123.215 121.300 -0.290 0.000 2.215 7 W HA 0.487 5.152 4.660 0.007 0.000 0.342 7 W C 0.097 176.539 176.519 -0.128 0.000 1.237 7 W CA -0.582 56.668 57.345 -0.159 0.000 1.283 7 W CB 0.516 29.776 29.460 -0.333 0.000 1.131 7 W HN 0.191 nan 8.180 nan 0.000 0.606 8 K N 2.880 123.496 120.400 0.361 0.000 2.715 8 K HA 0.148 4.473 4.320 0.007 0.000 0.248 8 K C -0.505 176.092 176.600 -0.006 0.000 1.276 8 K CA -0.002 56.408 56.287 0.205 0.000 1.209 8 K CB -0.985 31.668 32.500 0.255 0.000 1.509 8 K HN 0.306 nan 8.250 nan 0.000 0.261 9 I N -3.090 117.358 120.570 -0.204 0.000 2.769 9 I HA 0.303 4.477 4.170 0.007 0.000 0.298 9 I C 0.512 176.520 176.117 -0.181 0.000 1.128 9 I CA -1.167 59.893 61.300 -0.400 0.000 1.031 9 I CB 2.098 39.668 38.000 -0.716 0.000 1.235 9 I HN -0.096 nan 8.210 nan 0.000 0.423 10 K N 3.330 123.600 120.400 -0.217 0.000 1.965 10 K HA 0.115 4.439 4.320 0.007 0.000 0.214 10 K C 1.388 178.013 176.600 0.042 0.000 1.046 10 K CA 1.506 57.736 56.287 -0.096 0.000 0.944 10 K CB -0.754 31.651 32.500 -0.159 0.000 0.726 10 K HN 1.034 nan 8.250 nan 0.000 0.441 11 G N 1.149 109.946 108.800 -0.006 0.000 2.634 11 G HA2 -0.368 3.597 3.960 0.007 0.000 0.309 11 G HA3 -0.368 3.597 3.960 0.007 0.000 0.309 11 G C 0.858 175.860 174.900 0.170 0.000 1.265 11 G CA 0.712 45.891 45.100 0.132 0.000 0.998 11 G HN 0.253 nan 8.290 nan 0.000 0.551 12 L N -0.393 120.972 121.223 0.237 0.000 2.109 12 L HA 0.014 4.358 4.340 0.007 0.000 0.207 12 L C 3.090 179.879 176.870 -0.135 0.000 1.086 12 L CA 1.115 55.958 54.840 0.005 0.000 0.760 12 L CB -0.583 41.429 42.059 -0.079 0.000 0.910 12 L HN 0.339 nan 8.230 nan 0.000 0.437 13 V N -0.693 119.087 119.914 -0.223 0.000 2.788 13 V HA -0.210 3.914 4.120 0.007 0.000 0.251 13 V C 2.350 178.414 176.094 -0.050 0.000 1.068 13 V CA 0.984 63.158 62.300 -0.209 0.000 1.090 13 V CB 0.115 31.725 31.823 -0.355 0.000 0.710 13 V HN 0.406 nan 8.190 nan 0.000 0.467 14 Q N 0.612 120.434 119.800 0.038 0.000 2.165 14 Q HA -0.245 4.100 4.340 0.007 0.000 0.215 14 Q C -0.303 175.743 176.000 0.076 0.000 1.010 14 Q CA 2.913 58.764 55.803 0.080 0.000 0.896 14 Q CB -1.384 27.414 28.738 0.100 0.000 0.956 14 Q HN 0.471 nan 8.270 nan 0.000 0.413 15 P HA -0.066 nan 4.420 nan 0.000 0.216 15 P C 0.979 178.245 177.300 -0.058 0.000 1.153 15 P CA 1.951 65.087 63.100 0.061 0.000 0.844 15 P CB -0.154 31.597 31.700 0.084 0.000 0.787 16 T N -0.709 113.782 114.554 -0.105 0.000 2.821 16 T HA -0.092 4.262 4.350 0.007 0.000 0.267 16 T C 1.795 176.319 174.700 -0.294 0.000 1.046 16 T CA 0.998 62.982 62.100 -0.193 0.000 1.139 16 T CB -0.512 68.229 68.868 -0.212 0.000 0.871 16 T HN 0.120 nan 8.240 nan 0.000 0.454 17 R N 0.386 120.736 120.500 -0.250 0.000 2.080 17 R HA -0.053 4.291 4.340 0.007 0.000 0.236 17 R C 2.368 178.435 176.300 -0.390 0.000 1.137 17 R CA 1.169 57.082 56.100 -0.312 0.000 0.943 17 R CB -0.779 29.483 30.300 -0.063 0.000 0.846 17 R HN 0.229 nan 8.270 nan 0.000 0.431 18 L N 0.925 121.984 121.223 -0.272 0.000 2.043 18 L HA -0.195 4.149 4.340 0.007 0.000 0.212 18 L C 2.310 178.609 176.870 -0.953 0.000 1.075 18 L CA 1.545 56.111 54.840 -0.458 0.000 0.752 18 L CB -0.571 41.326 42.059 -0.269 0.000 0.891 18 L HN 0.240 nan 8.230 nan 0.000 0.432 19 L N -1.464 119.234 121.223 -0.874 0.000 2.072 19 L HA -0.194 4.151 4.340 0.007 0.000 0.205 19 L C 2.396 179.067 176.870 -0.331 0.000 1.079 19 L CA 1.214 55.672 54.840 -0.638 0.000 0.752 19 L CB -0.125 41.777 42.059 -0.260 0.000 0.906 19 L HN 0.282 nan 8.230 nan 0.000 0.436 20 L N -0.567 120.441 121.223 -0.358 0.000 2.046 20 L HA -0.224 4.121 4.340 0.007 0.000 0.208 20 L C 2.702 179.472 176.870 -0.167 0.000 1.077 20 L CA 1.070 55.736 54.840 -0.290 0.000 0.747 20 L CB -0.566 41.130 42.059 -0.604 0.000 0.896 20 L HN 0.267 nan 8.230 nan 0.000 0.432 21 E N -0.184 119.871 120.200 -0.241 0.000 2.001 21 E HA -0.277 4.077 4.350 0.007 0.000 0.195 21 E C 2.040 178.585 176.600 -0.092 0.000 1.002 21 E CA 1.581 57.881 56.400 -0.167 0.000 0.819 21 E CB -0.751 28.767 29.700 -0.302 0.000 0.769 21 E HN 0.466 nan 8.360 nan 0.000 0.454 22 Y N 1.258 121.414 120.300 -0.240 0.000 2.348 22 Y HA -0.179 4.374 4.550 0.006 0.000 0.285 22 Y C 1.946 177.771 175.900 -0.125 0.000 1.173 22 Y CA 1.133 59.154 58.100 -0.132 0.000 1.263 22 Y CB -0.252 38.175 38.460 -0.055 0.000 0.974 22 Y HN -0.033 nan 8.280 nan 0.000 0.547 23 L N 0.391 121.438 121.223 -0.294 0.000 2.591 23 L HA 0.022 4.366 4.340 0.007 0.000 0.228 23 L C 0.513 177.218 176.870 -0.274 0.000 1.133 23 L CA 0.541 55.134 54.840 -0.411 0.000 0.880 23 L CB -0.343 41.441 42.059 -0.457 0.000 1.033 23 L HN 0.115 nan 8.230 nan 0.000 0.450 24 E N 1.143 121.241 120.200 -0.171 0.000 2.252 24 E HA -0.258 4.096 4.350 0.007 0.000 0.218 24 E C 0.181 176.757 176.600 -0.041 0.000 1.253 24 E CA 0.434 56.780 56.400 -0.090 0.000 0.705 24 E CB -0.883 28.760 29.700 -0.096 0.000 1.172 24 E HN 0.410 nan 8.360 nan 0.000 0.369 25 E N 1.253 121.455 120.200 0.002 0.000 2.145 25 E HA 0.195 4.549 4.350 0.007 0.000 0.270 25 E C -0.424 176.255 176.600 0.131 0.000 0.906 25 E CA -0.743 55.702 56.400 0.074 0.000 0.761 25 E CB 0.920 30.681 29.700 0.103 0.000 1.116 25 E HN 0.063 nan 8.360 nan 0.000 0.408 26 K N 4.265 124.710 120.400 0.074 0.000 2.436 26 K HA 0.012 4.336 4.320 0.007 0.000 0.282 26 K C -1.205 175.457 176.600 0.102 0.000 1.044 26 K CA 0.278 56.580 56.287 0.025 0.000 1.028 26 K CB 0.184 32.684 32.500 0.000 0.000 0.919 26 K HN 0.389 nan 8.250 nan 0.000 0.474 27 Y N 0.459 120.756 120.300 -0.005 0.000 2.534 27 Y HA 0.359 4.914 4.550 0.008 0.000 0.345 27 Y C -1.478 174.417 175.900 -0.009 0.000 1.031 27 Y CA -1.325 56.775 58.100 -0.001 0.000 1.022 27 Y CB 1.069 39.546 38.460 0.029 0.000 1.292 27 Y HN 0.578 nan 8.280 nan 0.000 0.459 28 E N 1.949 122.171 120.200 0.036 0.000 2.199 28 E HA 0.457 4.811 4.350 0.007 0.000 0.265 28 E C -1.377 175.304 176.600 0.135 0.000 0.882 28 E CA -0.877 55.516 56.400 -0.011 0.000 0.759 28 E CB 2.306 32.008 29.700 0.004 0.000 1.148 28 E HN 0.753 nan 8.360 nan 0.000 0.412 29 E N 1.866 122.137 120.200 0.118 0.000 2.283 29 E HA 0.205 4.560 4.350 0.007 0.000 0.271 29 E C -0.733 175.931 176.600 0.107 0.000 1.031 29 E CA -0.716 55.774 56.400 0.150 0.000 0.868 29 E CB 1.139 30.948 29.700 0.180 0.000 1.094 29 E HN 0.510 nan 8.360 nan 0.000 0.401 30 H N 3.225 122.203 119.070 -0.155 0.000 2.736 30 H HA 0.180 4.740 4.556 0.008 0.000 0.271 30 H C -0.778 174.290 175.328 -0.433 0.000 1.184 30 H CA -0.640 55.227 56.048 -0.302 0.000 1.378 30 H CB 0.451 30.033 29.762 -0.300 0.000 1.428 30 H HN 0.183 nan 8.280 nan 0.000 0.500 31 L N 1.314 122.368 121.223 -0.282 0.000 2.280 31 L HA 0.422 4.767 4.340 0.007 0.000 0.287 31 L C -0.869 175.831 176.870 -0.282 0.000 1.023 31 L CA -0.925 53.799 54.840 -0.192 0.000 0.819 31 L CB -0.169 41.877 42.059 -0.022 0.000 1.212 31 L HN 0.340 nan 8.230 nan 0.000 0.420 32 Y N 1.233 121.510 120.300 -0.038 0.000 2.319 32 Y HA 0.415 4.969 4.550 0.007 0.000 0.328 32 Y C 0.892 176.987 175.900 0.325 0.000 1.133 32 Y CA 0.088 58.229 58.100 0.069 0.000 1.265 32 Y CB 0.908 39.225 38.460 -0.238 0.000 1.218 32 Y HN 0.585 nan 8.280 nan 0.000 0.508 33 E N 2.726 123.132 120.200 0.343 0.000 2.222 33 E HA 0.208 4.563 4.350 0.007 0.000 0.267 33 E C 0.953 177.501 176.600 -0.086 0.000 0.963 33 E CA -0.758 55.743 56.400 0.167 0.000 0.837 33 E CB 1.067 30.792 29.700 0.042 0.000 1.183 33 E HN 0.752 nan 8.360 nan 0.000 0.403 34 R N 2.382 122.392 120.500 -0.816 0.000 2.159 34 R HA -0.262 4.082 4.340 0.007 0.000 0.252 34 R C 0.952 176.977 176.300 -0.458 0.000 1.144 34 R CA 2.597 58.005 56.100 -1.153 0.000 0.961 34 R CB -0.641 28.623 30.300 -1.727 0.000 0.877 34 R HN 0.554 nan 8.270 nan 0.000 0.444 35 D N 0.575 120.814 120.400 -0.268 0.000 2.085 35 D HA -0.168 4.477 4.640 0.007 0.000 0.199 35 D C 1.436 177.743 176.300 0.012 0.000 0.981 35 D CA 0.730 54.664 54.000 -0.110 0.000 0.834 35 D CB -0.587 40.163 40.800 -0.083 0.000 0.992 35 D HN 0.269 nan 8.370 nan 0.000 0.457 36 E N 1.139 121.384 120.200 0.075 0.000 2.370 36 E HA -0.185 4.169 4.350 0.007 0.000 0.205 36 E C 2.121 178.930 176.600 0.349 0.000 1.037 36 E CA 1.067 57.591 56.400 0.208 0.000 0.845 36 E CB -0.864 28.990 29.700 0.256 0.000 0.753 36 E HN 0.602 nan 8.360 nan 0.000 0.507 37 G N 2.398 111.431 108.800 0.390 0.000 2.568 37 G HA2 -0.313 3.652 3.960 0.007 0.000 0.220 37 G HA3 -0.313 3.652 3.960 0.007 0.000 0.220 37 G C 1.171 176.276 174.900 0.342 0.000 1.104 37 G CA 1.174 46.574 45.100 0.500 0.000 0.738 37 G HN 0.428 nan 8.290 nan 0.000 0.574 38 D N 1.038 121.578 120.400 0.233 0.000 2.084 38 D HA -0.171 4.473 4.640 0.007 0.000 0.194 38 D C 2.087 178.494 176.300 0.178 0.000 0.990 38 D CA 1.323 55.419 54.000 0.161 0.000 0.826 38 D CB -0.542 40.327 40.800 0.114 0.000 0.971 38 D HN 0.407 nan 8.370 nan 0.000 0.453 39 K N -0.021 120.526 120.400 0.245 0.000 2.152 39 K HA -0.164 4.160 4.320 0.007 0.000 0.206 39 K C 2.201 179.027 176.600 0.377 0.000 1.048 39 K CA 0.962 57.427 56.287 0.297 0.000 0.933 39 K CB -0.265 32.454 32.500 0.364 0.000 0.721 39 K HN 0.390 nan 8.250 nan 0.000 0.447 40 W N 1.345 122.699 121.300 0.091 0.000 2.381 40 W HA -0.243 4.420 4.660 0.006 0.000 0.321 40 W C 2.119 178.600 176.519 -0.063 0.000 1.196 40 W CA 1.330 58.592 57.345 -0.138 0.000 1.304 40 W CB -0.212 28.966 29.460 -0.471 0.000 1.166 40 W HN 0.070 nan 8.180 nan 0.000 0.473 41 R N 1.398 121.751 120.500 -0.245 0.000 2.134 41 R HA -0.303 4.041 4.340 0.007 0.000 0.248 41 R C 2.166 178.312 176.300 -0.256 0.000 1.143 41 R CA 2.522 58.443 56.100 -0.298 0.000 0.957 41 R CB -1.535 28.725 30.300 -0.066 0.000 0.867 41 R HN 0.336 nan 8.270 nan 0.000 0.441 42 N N 0.257 118.891 118.700 -0.109 0.000 2.039 42 N HA -0.185 4.559 4.740 0.007 0.000 0.193 42 N C 1.010 176.451 175.510 -0.116 0.000 1.044 42 N CA 1.760 54.782 53.050 -0.048 0.000 0.847 42 N CB -0.064 38.435 38.487 0.020 0.000 1.030 42 N HN 0.302 nan 8.380 nan 0.000 0.422 43 K N 0.567 120.900 120.400 -0.113 0.000 2.439 43 K HA -0.089 4.235 4.320 0.007 0.000 0.197 43 K C 1.835 178.152 176.600 -0.473 0.000 1.041 43 K CA 0.406 56.645 56.287 -0.079 0.000 0.970 43 K CB 0.048 32.711 32.500 0.271 0.000 0.773 43 K HN 0.143 nan 8.250 nan 0.000 0.479 44 K N 0.597 120.349 120.400 -1.080 0.000 2.152 44 K HA -0.131 4.193 4.320 0.007 0.000 0.206 44 K C 0.835 176.759 176.600 -1.127 0.000 1.048 44 K CA 1.486 56.804 56.287 -1.616 0.000 0.933 44 K CB 0.041 31.499 32.500 -1.737 0.000 0.721 44 K HN 0.057 nan 8.250 nan 0.000 0.447 45 F N -0.718 119.030 119.950 -0.336 0.000 2.728 45 F HA 0.273 4.804 4.527 0.007 0.000 0.314 45 F C 1.452 177.165 175.800 -0.144 0.000 1.094 45 F CA -0.341 57.538 58.000 -0.203 0.000 1.217 45 F CB 0.544 39.443 39.000 -0.168 0.000 1.056 45 F HN -0.082 nan 8.300 nan 0.000 0.577 46 E N 0.701 120.886 120.200 -0.025 0.000 2.075 46 E HA 0.051 4.405 4.350 0.007 0.000 0.190 46 E C 1.453 178.036 176.600 -0.028 0.000 0.969 46 E CA 0.735 57.130 56.400 -0.008 0.000 0.815 46 E CB -0.516 29.186 29.700 0.003 0.000 0.776 46 E HN 0.256 nan 8.360 nan 0.000 0.457 47 L N -0.779 120.408 121.223 -0.060 0.000 2.930 47 L HA 0.444 4.789 4.340 0.007 0.000 0.250 47 L C 0.968 177.784 176.870 -0.090 0.000 1.320 47 L CA 0.258 55.053 54.840 -0.075 0.000 1.163 47 L CB -1.190 40.811 42.059 -0.097 0.000 1.542 47 L HN 0.104 nan 8.230 nan 0.000 0.428 48 G N -0.119 108.646 108.800 -0.059 0.000 2.450 48 G HA2 -0.290 3.674 3.960 0.007 0.000 0.302 48 G HA3 -0.290 3.674 3.960 0.007 0.000 0.302 48 G C 0.189 175.052 174.900 -0.061 0.000 0.957 48 G CA 0.429 45.498 45.100 -0.051 0.000 1.005 48 G HN 0.400 nan 8.290 nan 0.000 0.514 49 L N -0.832 120.346 121.223 -0.075 0.000 2.475 49 L HA 0.397 4.741 4.340 0.007 0.000 0.253 49 L C 1.584 178.420 176.870 -0.057 0.000 1.198 49 L CA 0.384 55.189 54.840 -0.058 0.000 0.814 49 L CB 0.683 42.704 42.059 -0.063 0.000 1.134 49 L HN 0.320 nan 8.230 nan 0.000 0.478 50 E N 0.436 120.611 120.200 -0.042 0.000 2.330 50 E HA 0.105 4.459 4.350 0.007 0.000 0.200 50 E C -0.431 175.941 176.600 -0.380 0.000 0.922 50 E CA 0.572 56.871 56.400 -0.167 0.000 0.935 50 E CB 0.527 30.155 29.700 -0.120 0.000 0.917 50 E HN 0.372 nan 8.360 nan 0.000 0.491 51 F N 1.893 121.853 119.950 0.018 0.000 2.584 51 F HA 0.256 4.788 4.527 0.008 0.000 0.328 51 F C -2.352 173.466 175.800 0.031 0.000 1.407 51 F CA -2.318 55.700 58.000 0.029 0.000 1.145 51 F CB 1.173 40.190 39.000 0.029 0.000 1.440 51 F HN -0.203 nan 8.300 nan 0.000 0.580 52 P HA 0.014 nan 4.420 nan 0.000 0.256 52 P C -0.422 176.945 177.300 0.111 0.000 1.189 52 P CA 0.664 63.774 63.100 0.018 0.000 0.808 52 P CB 0.714 32.261 31.700 -0.255 0.000 0.793 53 N N 3.135 121.980 118.700 0.243 0.000 2.927 53 N HA 0.426 5.170 4.740 0.007 0.000 0.248 53 N C -1.781 173.888 175.510 0.266 0.000 1.443 53 N CA -0.661 52.550 53.050 0.268 0.000 0.870 53 N CB 1.187 39.788 38.487 0.190 0.000 1.444 53 N HN 0.096 nan 8.380 nan 0.000 0.519 54 L N 1.941 123.263 121.223 0.164 0.000 2.341 54 L HA 0.604 4.949 4.340 0.007 0.000 0.278 54 L C -2.045 174.835 176.870 0.017 0.000 1.005 54 L CA -1.580 53.245 54.840 -0.025 0.000 0.818 54 L CB 2.219 44.074 42.059 -0.341 0.000 1.259 54 L HN 0.456 nan 8.230 nan 0.000 0.418 55 P HA 0.253 nan 4.420 nan 0.000 0.286 55 P C -1.639 175.623 177.300 -0.064 0.000 1.261 55 P CA -0.336 62.624 63.100 -0.234 0.000 0.821 55 P CB 1.000 32.403 31.700 -0.495 0.000 1.013 56 Y N 0.362 120.596 120.300 -0.110 0.000 2.487 56 Y HA 0.683 5.237 4.550 0.006 0.000 0.337 56 Y C -1.529 174.400 175.900 0.047 0.000 1.076 56 Y CA -1.780 56.302 58.100 -0.031 0.000 1.115 56 Y CB 1.288 39.721 38.460 -0.044 0.000 1.235 56 Y HN 0.375 nan 8.280 nan 0.000 0.468 57 Y N 4.497 124.902 120.300 0.175 0.000 2.333 57 Y HA 0.579 5.134 4.550 0.008 0.000 0.324 57 Y C -1.662 174.284 175.900 0.077 0.000 1.033 57 Y CA -1.325 56.827 58.100 0.087 0.000 1.224 57 Y CB 0.796 39.268 38.460 0.020 0.000 1.120 57 Y HN 0.635 nan 8.280 nan 0.000 0.457 58 I N 5.467 125.960 120.570 -0.128 0.000 2.385 58 I HA 0.427 4.601 4.170 0.007 0.000 0.294 58 I C -0.106 175.790 176.117 -0.369 0.000 0.988 58 I CA -0.256 60.944 61.300 -0.167 0.000 1.265 58 I CB 1.349 39.290 38.000 -0.099 0.000 1.388 58 I HN 0.673 nan 8.210 nan 0.000 0.480 59 D N 2.291 122.568 120.400 -0.204 0.000 2.677 59 D HA 0.354 4.999 4.640 0.007 0.000 0.298 59 D C 0.804 177.072 176.300 -0.053 0.000 1.250 59 D CA -0.309 53.613 54.000 -0.131 0.000 0.888 59 D CB 2.536 43.322 40.800 -0.024 0.000 1.397 59 D HN 0.538 nan 8.370 nan 0.000 0.461 60 G N 0.290 109.083 108.800 -0.013 0.000 2.484 60 G HA2 -0.226 3.738 3.960 0.007 0.000 0.215 60 G HA3 -0.226 3.738 3.960 0.007 0.000 0.215 60 G C 0.942 175.840 174.900 -0.003 0.000 1.219 60 G CA 1.252 46.350 45.100 -0.003 0.000 0.791 60 G HN 0.457 nan 8.290 nan 0.000 0.550 61 D N -0.703 119.704 120.400 0.013 0.000 2.191 61 D HA 0.052 4.696 4.640 0.007 0.000 0.221 61 D C 1.414 177.698 176.300 -0.027 0.000 1.006 61 D CA 0.048 54.050 54.000 0.003 0.000 0.910 61 D CB -0.598 40.217 40.800 0.024 0.000 1.031 61 D HN 0.032 nan 8.370 nan 0.000 0.447 62 V N 0.749 120.629 119.914 -0.056 0.000 2.788 62 V HA 0.030 4.154 4.120 0.007 0.000 0.307 62 V C -0.540 175.509 176.094 -0.075 0.000 1.069 62 V CA 0.625 62.840 62.300 -0.142 0.000 1.173 62 V CB 0.333 31.897 31.823 -0.432 0.000 0.925 62 V HN 0.175 nan 8.190 nan 0.000 0.492 63 K N 6.618 126.981 120.400 -0.062 0.000 2.664 63 K HA 0.499 4.823 4.320 0.007 0.000 0.234 63 K C -1.332 175.271 176.600 0.005 0.000 0.980 63 K CA -0.464 55.810 56.287 -0.023 0.000 0.996 63 K CB 1.636 34.116 32.500 -0.033 0.000 1.190 63 K HN 0.493 nan 8.250 nan 0.000 0.479 64 L N 1.460 122.713 121.223 0.050 0.000 2.323 64 L HA 0.631 4.976 4.340 0.007 0.000 0.265 64 L C -0.321 176.623 176.870 0.124 0.000 1.012 64 L CA 0.070 54.948 54.840 0.063 0.000 0.820 64 L CB 2.143 44.200 42.059 -0.004 0.000 1.334 64 L HN 0.731 nan 8.230 nan 0.000 0.427 65 T N -0.476 114.139 114.554 0.102 0.000 2.716 65 T HA 0.702 5.057 4.350 0.007 0.000 0.286 65 T C -0.971 173.754 174.700 0.042 0.000 1.052 65 T CA -0.609 61.556 62.100 0.107 0.000 1.024 65 T CB 1.280 70.241 68.868 0.155 0.000 1.349 65 T HN 0.624 nan 8.240 nan 0.000 0.525 66 Q N 0.326 120.141 119.800 0.025 0.000 2.798 66 Q HA -0.098 4.246 4.340 0.007 0.000 0.167 66 Q C 1.141 177.124 176.000 -0.028 0.000 1.478 66 Q CA 0.813 56.613 55.803 -0.005 0.000 0.498 66 Q CB -1.163 27.559 28.738 -0.026 0.000 0.665 66 Q HN 1.229 nan 8.270 nan 0.000 0.319 67 S N 2.647 118.327 115.700 -0.034 0.000 2.372 67 S HA -0.318 4.157 4.470 0.007 0.000 0.227 67 S C 1.552 176.126 174.600 -0.044 0.000 1.044 67 S CA 1.820 59.983 58.200 -0.061 0.000 1.050 67 S CB -0.160 63.008 63.200 -0.052 0.000 0.901 67 S HN 0.649 nan 8.310 nan 0.000 0.447 68 M N 2.031 121.626 119.600 -0.009 0.000 2.099 68 M HA 0.139 4.623 4.480 0.007 0.000 0.262 68 M C 2.863 179.140 176.300 -0.038 0.000 1.067 68 M CA 1.571 56.868 55.300 -0.004 0.000 1.124 68 M CB -2.085 30.531 32.600 0.027 0.000 1.353 68 M HN 0.535 nan 8.290 nan 0.000 0.410 69 A N 1.213 124.011 122.820 -0.036 0.000 1.958 69 A HA -0.193 4.132 4.320 0.007 0.000 0.221 69 A C 2.095 179.647 177.584 -0.053 0.000 1.178 69 A CA 1.675 53.688 52.037 -0.039 0.000 0.642 69 A CB -0.762 18.215 19.000 -0.038 0.000 0.816 69 A HN 0.405 nan 8.150 nan 0.000 0.453 70 I N -0.766 119.746 120.570 -0.097 0.000 2.163 70 I HA -0.161 4.013 4.170 0.007 0.000 0.240 70 I C 2.463 178.449 176.117 -0.218 0.000 1.081 70 I CA 1.314 62.494 61.300 -0.200 0.000 1.353 70 I CB -1.408 36.449 38.000 -0.238 0.000 1.054 70 I HN 0.414 nan 8.210 nan 0.000 0.407 71 I N 1.158 121.628 120.570 -0.167 0.000 2.179 71 I HA -0.285 3.890 4.170 0.007 0.000 0.242 71 I C 2.886 178.848 176.117 -0.259 0.000 1.088 71 I CA 1.371 62.571 61.300 -0.166 0.000 1.357 71 I CB -0.165 37.815 38.000 -0.033 0.000 1.051 71 I HN 0.133 nan 8.210 nan 0.000 0.409 72 R N -0.662 119.670 120.500 -0.281 0.000 2.120 72 R HA -0.238 4.106 4.340 0.007 0.000 0.234 72 R C 2.303 178.479 176.300 -0.207 0.000 1.123 72 R CA 1.809 57.695 56.100 -0.357 0.000 0.975 72 R CB -0.805 29.349 30.300 -0.242 0.000 0.866 72 R HN 0.449 nan 8.270 nan 0.000 0.446 73 Y N 1.552 121.717 120.300 -0.224 0.000 2.224 73 Y HA -0.168 4.386 4.550 0.005 0.000 0.289 73 Y C 1.885 177.678 175.900 -0.179 0.000 1.146 73 Y CA 1.204 59.192 58.100 -0.186 0.000 1.182 73 Y CB -0.115 38.240 38.460 -0.175 0.000 0.983 73 Y HN -0.138 nan 8.280 nan 0.000 0.524 74 I N 0.228 120.580 120.570 -0.363 0.000 2.133 74 I HA -0.240 3.935 4.170 0.007 0.000 0.238 74 I C 2.672 178.703 176.117 -0.144 0.000 1.074 74 I CA 1.571 62.702 61.300 -0.282 0.000 1.342 74 I CB -0.987 36.910 38.000 -0.172 0.000 1.053 74 I HN 0.219 nan 8.210 nan 0.000 0.404 75 A N -0.238 122.506 122.820 -0.127 0.000 2.019 75 A HA -0.273 4.051 4.320 0.007 0.000 0.219 75 A C 1.977 179.511 177.584 -0.083 0.000 1.164 75 A CA 2.226 54.231 52.037 -0.052 0.000 0.644 75 A CB -0.707 18.241 19.000 -0.087 0.000 0.805 75 A HN 0.483 nan 8.150 nan 0.000 0.449 76 D N -0.520 119.773 120.400 -0.178 0.000 2.120 76 D HA -0.097 4.547 4.640 0.007 0.000 0.202 76 D C 1.851 178.031 176.300 -0.200 0.000 0.972 76 D CA 0.997 54.902 54.000 -0.157 0.000 0.837 76 D CB -0.061 40.658 40.800 -0.135 0.000 0.989 76 D HN 0.052 nan 8.370 nan 0.000 0.469 77 K N 0.045 120.225 120.400 -0.367 0.000 2.173 77 K HA -0.155 4.170 4.320 0.007 0.000 0.207 77 K C 1.702 178.041 176.600 -0.436 0.000 1.046 77 K CA 1.092 57.095 56.287 -0.473 0.000 0.929 77 K CB -0.496 31.569 32.500 -0.726 0.000 0.720 77 K HN 0.502 nan 8.250 nan 0.000 0.453 78 H N 0.156 119.137 119.070 -0.148 0.000 2.551 78 H HA 0.120 4.680 4.556 0.007 0.000 0.271 78 H C -0.048 175.233 175.328 -0.078 0.000 0.984 78 H CA 0.111 56.098 56.048 -0.102 0.000 1.164 78 H CB 0.402 30.106 29.762 -0.097 0.000 1.437 78 H HN 0.204 nan 8.280 nan 0.000 0.550 79 N N -0.367 118.338 118.700 0.008 0.000 2.926 79 N HA -0.155 4.589 4.740 0.007 0.000 0.249 79 N C 0.769 176.270 175.510 -0.015 0.000 1.100 79 N CA 0.834 53.880 53.050 -0.007 0.000 0.777 79 N CB -1.877 36.610 38.487 -0.001 0.000 1.112 79 N HN 0.391 nan 8.380 nan 0.000 0.552 80 M N -0.810 118.783 119.600 -0.012 0.000 2.534 80 M HA 0.168 4.652 4.480 0.007 0.000 0.263 80 M C 1.582 177.888 176.300 0.010 0.000 1.152 80 M CA 0.214 55.498 55.300 -0.027 0.000 1.145 80 M CB 0.122 32.729 32.600 0.013 0.000 1.333 80 M HN -0.008 nan 8.290 nan 0.000 0.477 81 L N 0.710 121.941 121.223 0.012 0.000 2.265 81 L HA 0.059 4.403 4.340 0.007 0.000 0.215 81 L C 0.938 177.839 176.870 0.051 0.000 1.117 81 L CA 1.218 56.080 54.840 0.037 0.000 0.782 81 L CB -0.778 41.273 42.059 -0.015 0.000 0.914 81 L HN 0.414 nan 8.230 nan 0.000 0.441 82 G N -3.574 105.248 108.800 0.036 0.000 2.402 82 G HA2 0.206 4.170 3.960 0.007 0.000 0.666 82 G HA3 0.206 4.170 3.960 0.007 0.000 0.666 82 G C 0.397 175.320 174.900 0.038 0.000 1.402 82 G CA -0.518 44.612 45.100 0.050 0.000 0.920 82 G HN 0.200 nan 8.290 nan 0.000 0.651 83 G N -0.845 107.982 108.800 0.046 0.000 2.447 83 G HA2 0.382 4.346 3.960 0.007 0.000 0.211 83 G HA3 0.382 4.346 3.960 0.007 0.000 0.211 83 G C 1.080 175.999 174.900 0.031 0.000 1.184 83 G CA 1.653 46.775 45.100 0.037 0.000 0.813 83 G HN 2.045 nan 8.290 nan 0.000 0.540 84 C N -0.132 119.189 119.300 0.034 0.000 2.298 84 C HA 0.636 5.101 4.460 0.007 0.000 0.323 84 C C -0.884 174.123 174.990 0.028 0.000 1.284 84 C CA -2.442 56.593 59.018 0.029 0.000 1.577 84 C CB 2.381 30.138 27.740 0.028 0.000 2.249 84 C HN 0.218 nan 8.230 nan 0.000 0.497 85 P HA -0.380 nan 4.420 nan 0.000 0.229 85 P C 1.752 179.067 177.300 0.025 0.000 1.073 85 P CA 2.910 66.024 63.100 0.023 0.000 1.022 85 P CB -0.033 31.678 31.700 0.018 0.000 0.752 86 K N 0.420 120.834 120.400 0.023 0.000 2.044 86 K HA -0.222 4.102 4.320 0.007 0.000 0.210 86 K C 2.031 178.648 176.600 0.028 0.000 1.049 86 K CA 2.074 58.374 56.287 0.022 0.000 0.927 86 K CB -1.416 31.095 32.500 0.018 0.000 0.713 86 K HN 0.312 nan 8.250 nan 0.000 0.443 87 E N 1.146 121.367 120.200 0.034 0.000 2.038 87 E HA -0.219 4.135 4.350 0.007 0.000 0.195 87 E C 2.411 179.042 176.600 0.052 0.000 1.000 87 E CA 1.081 57.509 56.400 0.046 0.000 0.803 87 E CB -0.038 29.697 29.700 0.058 0.000 0.750 87 E HN 0.352 nan 8.360 nan 0.000 0.448 88 R N -0.095 120.435 120.500 0.049 0.000 2.127 88 R HA -0.153 4.191 4.340 0.007 0.000 0.238 88 R C 2.125 178.456 176.300 0.052 0.000 1.134 88 R CA 1.441 57.573 56.100 0.053 0.000 0.975 88 R CB -0.252 30.073 30.300 0.042 0.000 0.865 88 R HN 0.242 nan 8.270 nan 0.000 0.447 89 A N -0.108 122.737 122.820 0.041 0.000 1.968 89 A HA -0.136 4.188 4.320 0.007 0.000 0.217 89 A C 1.946 179.550 177.584 0.033 0.000 1.169 89 A CA 1.337 53.395 52.037 0.034 0.000 0.638 89 A CB -0.335 18.680 19.000 0.025 0.000 0.812 89 A HN 0.517 nan 8.150 nan 0.000 0.446 90 E N -0.091 120.130 120.200 0.034 0.000 2.072 90 E HA -0.110 4.244 4.350 0.007 0.000 0.190 90 E C 1.756 178.378 176.600 0.036 0.000 0.982 90 E CA 0.929 57.347 56.400 0.029 0.000 0.803 90 E CB -0.238 29.478 29.700 0.027 0.000 0.755 90 E HN 0.583 nan 8.360 nan 0.000 0.453 91 I N 1.058 121.659 120.570 0.051 0.000 2.145 91 I HA -0.348 3.826 4.170 0.007 0.000 0.244 91 I C 2.355 178.499 176.117 0.045 0.000 1.075 91 I CA 1.843 63.176 61.300 0.055 0.000 1.332 91 I CB -0.170 37.888 38.000 0.097 0.000 1.033 91 I HN 0.242 nan 8.210 nan 0.000 0.410 92 S N -0.330 115.408 115.700 0.063 0.000 2.470 92 S HA -0.109 4.365 4.470 0.007 0.000 0.225 92 S C 1.926 176.550 174.600 0.040 0.000 1.006 92 S CA 0.414 58.652 58.200 0.063 0.000 0.934 92 S CB -0.336 62.908 63.200 0.074 0.000 0.778 92 S HN 0.431 nan 8.310 nan 0.000 0.517 93 M N 0.905 120.524 119.600 0.031 0.000 2.067 93 M HA -0.056 4.429 4.480 0.007 0.000 0.260 93 M C 1.681 178.000 176.300 0.032 0.000 1.069 93 M CA 1.520 56.832 55.300 0.020 0.000 1.117 93 M CB -0.350 32.254 32.600 0.006 0.000 1.334 93 M HN 0.303 nan 8.290 nan 0.000 0.407 94 L N 0.985 122.234 121.223 0.043 0.000 2.012 94 L HA -0.245 4.099 4.340 0.007 0.000 0.210 94 L C 2.438 179.356 176.870 0.080 0.000 1.073 94 L CA 2.404 57.303 54.840 0.099 0.000 0.748 94 L CB -1.287 40.811 42.059 0.065 0.000 0.891 94 L HN 0.482 nan 8.230 nan 0.000 0.431 95 E N -0.597 119.602 120.200 -0.001 0.000 2.065 95 E HA -0.247 4.107 4.350 0.007 0.000 0.201 95 E C 2.202 178.799 176.600 -0.005 0.000 1.016 95 E CA 1.651 58.030 56.400 -0.034 0.000 0.818 95 E CB -0.570 29.128 29.700 -0.002 0.000 0.749 95 E HN 0.432 nan 8.360 nan 0.000 0.453 96 G N 0.435 109.250 108.800 0.024 0.000 2.433 96 G HA2 -0.261 3.704 3.960 0.007 0.000 0.216 96 G HA3 -0.261 3.704 3.960 0.007 0.000 0.216 96 G C 1.742 176.673 174.900 0.051 0.000 1.186 96 G CA 1.206 46.323 45.100 0.029 0.000 0.779 96 G HN 0.478 nan 8.290 nan 0.000 0.543 97 A N 0.005 122.882 122.820 0.095 0.000 1.940 97 A HA 0.065 4.389 4.320 0.007 0.000 0.219 97 A C 2.619 180.384 177.584 0.302 0.000 1.176 97 A CA 1.879 54.017 52.037 0.167 0.000 0.631 97 A CB -0.644 18.410 19.000 0.090 0.000 0.814 97 A HN 0.266 nan 8.150 nan 0.000 0.446 98 V N -0.463 119.588 119.914 0.228 0.000 2.233 98 V HA -0.238 3.886 4.120 0.007 0.000 0.247 98 V C 2.364 178.431 176.094 -0.044 0.000 1.050 98 V CA 1.985 64.281 62.300 -0.007 0.000 1.010 98 V CB -0.766 30.969 31.823 -0.146 0.000 0.637 98 V HN 0.532 nan 8.190 nan 0.000 0.444 99 L N 0.114 121.271 121.223 -0.111 0.000 2.549 99 L HA -0.142 4.203 4.340 0.007 0.000 0.230 99 L C 1.858 178.645 176.870 -0.138 0.000 1.162 99 L CA 1.627 56.291 54.840 -0.292 0.000 0.834 99 L CB -0.958 40.833 42.059 -0.447 0.000 0.947 99 L HN 0.373 nan 8.230 nan 0.000 0.452 100 D N -0.898 119.517 120.400 0.025 0.000 2.137 100 D HA -0.077 4.567 4.640 0.007 0.000 0.202 100 D C 2.205 178.583 176.300 0.130 0.000 0.970 100 D CA 1.311 55.374 54.000 0.105 0.000 0.837 100 D CB 0.209 41.077 40.800 0.113 0.000 0.981 100 D HN 0.370 nan 8.370 nan 0.000 0.475 101 I N 0.650 121.306 120.570 0.144 0.000 2.133 101 I HA -0.218 3.956 4.170 0.007 0.000 0.238 101 I C 2.571 178.776 176.117 0.146 0.000 1.074 101 I CA 0.782 62.215 61.300 0.222 0.000 1.342 101 I CB -0.206 37.908 38.000 0.189 0.000 1.053 101 I HN -0.141 nan 8.210 nan 0.000 0.404 102 R N 0.595 121.131 120.500 0.060 0.000 2.081 102 R HA -0.187 4.157 4.340 0.007 0.000 0.235 102 R C 2.214 178.572 176.300 0.097 0.000 1.131 102 R CA 1.853 57.979 56.100 0.043 0.000 0.960 102 R CB -0.740 29.548 30.300 -0.019 0.000 0.856 102 R HN 0.292 nan 8.270 nan 0.000 0.436 103 Y N -0.526 119.773 120.300 -0.003 0.000 2.421 103 Y HA 0.155 4.708 4.550 0.006 0.000 0.292 103 Y C 2.263 178.099 175.900 -0.107 0.000 1.136 103 Y CA 0.829 58.913 58.100 -0.026 0.000 1.255 103 Y CB -1.068 37.390 38.460 -0.003 0.000 0.991 103 Y HN 0.244 nan 8.280 nan 0.000 0.552 104 G N -0.431 108.343 108.800 -0.042 0.000 2.422 104 G HA2 -0.178 3.787 3.960 0.007 0.000 0.218 104 G HA3 -0.178 3.787 3.960 0.007 0.000 0.218 104 G C 1.794 176.213 174.900 -0.802 0.000 1.146 104 G CA 1.337 46.184 45.100 -0.422 0.000 0.769 104 G HN 0.291 nan 8.290 nan 0.000 0.547 105 V N 1.070 120.668 119.914 -0.526 0.000 2.323 105 V HA -0.158 3.967 4.120 0.007 0.000 0.244 105 V C 3.064 179.101 176.094 -0.096 0.000 1.041 105 V CA 2.059 64.189 62.300 -0.283 0.000 1.025 105 V CB -0.701 31.149 31.823 0.045 0.000 0.656 105 V HN 0.342 nan 8.190 nan 0.000 0.451 106 S N 0.169 115.862 115.700 -0.011 0.000 2.365 106 S HA -0.249 4.226 4.470 0.007 0.000 0.225 106 S C 2.006 176.669 174.600 0.105 0.000 1.039 106 S CA 1.762 60.010 58.200 0.080 0.000 1.033 106 S CB -0.398 62.899 63.200 0.162 0.000 0.887 106 S HN 0.554 nan 8.310 nan 0.000 0.447 107 R N 0.006 120.516 120.500 0.017 0.000 2.328 107 R HA 0.193 4.537 4.340 0.007 0.000 0.207 107 R C 1.582 177.901 176.300 0.032 0.000 1.056 107 R CA 0.669 56.778 56.100 0.015 0.000 1.016 107 R CB -0.148 30.129 30.300 -0.038 0.000 0.872 107 R HN 0.424 nan 8.270 nan 0.000 0.471 108 I N -0.976 119.607 120.570 0.023 0.000 3.718 108 I HA 0.038 4.212 4.170 0.007 0.000 0.297 108 I C 2.159 178.391 176.117 0.190 0.000 1.220 108 I CA 0.187 61.547 61.300 0.100 0.000 1.381 108 I CB -0.020 38.006 38.000 0.043 0.000 1.238 108 I HN 0.043 nan 8.210 nan 0.000 0.448 109 A N 1.009 123.879 122.820 0.082 0.000 1.954 109 A HA -0.297 4.027 4.320 0.007 0.000 0.222 109 A C 1.881 179.322 177.584 -0.239 0.000 1.199 109 A CA 2.283 54.240 52.037 -0.134 0.000 0.657 109 A CB -1.017 17.719 19.000 -0.440 0.000 0.823 109 A HN 0.564 nan 8.150 nan 0.000 0.463 110 Y N -0.456 119.861 120.300 0.027 0.000 2.503 110 Y HA 0.208 4.762 4.550 0.007 0.000 0.277 110 Y C 1.367 177.293 175.900 0.043 0.000 1.102 110 Y CA 0.211 58.313 58.100 0.005 0.000 1.261 110 Y CB -0.293 38.155 38.460 -0.019 0.000 1.096 110 Y HN 0.053 nan 8.280 nan 0.000 0.546 111 S N 1.984 117.815 115.700 0.219 0.000 2.575 111 S HA -0.076 4.398 4.470 0.007 0.000 0.295 111 S C 1.426 176.131 174.600 0.175 0.000 1.267 111 S CA -0.196 58.104 58.200 0.166 0.000 1.074 111 S CB 0.822 64.110 63.200 0.146 0.000 0.829 111 S HN 0.255 nan 8.310 nan 0.000 0.497 112 K N 3.375 123.856 120.400 0.135 0.000 2.074 112 K HA -0.196 4.128 4.320 0.007 0.000 0.209 112 K C 0.403 177.094 176.600 0.151 0.000 1.048 112 K CA 2.025 58.387 56.287 0.125 0.000 0.926 112 K CB -0.327 32.226 32.500 0.089 0.000 0.713 112 K HN 0.824 nan 8.250 nan 0.000 0.444 113 D N -0.304 120.175 120.400 0.132 0.000 3.057 113 D HA 0.034 4.679 4.640 0.007 0.000 0.246 113 D C 0.921 177.293 176.300 0.120 0.000 1.238 113 D CA -0.387 53.677 54.000 0.107 0.000 0.949 113 D CB -0.404 40.434 40.800 0.062 0.000 1.086 113 D HN 0.156 nan 8.370 nan 0.000 0.487 114 F N 1.685 121.665 119.950 0.050 0.000 2.046 114 F HA -0.199 4.332 4.527 0.007 0.000 0.297 114 F C 1.782 177.608 175.800 0.043 0.000 1.123 114 F CA 1.677 59.709 58.000 0.054 0.000 1.199 114 F CB -0.236 38.812 39.000 0.080 0.000 0.972 114 F HN 0.021 nan 8.300 nan 0.000 0.474 115 E N -0.238 119.848 120.200 -0.190 0.000 2.149 115 E HA -0.318 4.036 4.350 0.007 0.000 0.215 115 E C 2.016 178.458 176.600 -0.263 0.000 1.055 115 E CA 2.775 59.032 56.400 -0.238 0.000 0.870 115 E CB -0.893 28.790 29.700 -0.029 0.000 0.764 115 E HN 0.571 nan 8.360 nan 0.000 0.463 116 T N 0.499 114.961 114.554 -0.154 0.000 2.904 116 T HA -0.028 4.326 4.350 0.007 0.000 0.267 116 T C 1.770 176.403 174.700 -0.112 0.000 1.059 116 T CA 0.445 62.483 62.100 -0.104 0.000 1.137 116 T CB 0.024 68.866 68.868 -0.044 0.000 0.879 116 T HN -0.033 nan 8.240 nan 0.000 0.467 117 L N 1.542 122.683 121.223 -0.137 0.000 2.023 117 L HA 0.075 4.419 4.340 0.007 0.000 0.205 117 L C 2.645 179.448 176.870 -0.111 0.000 1.073 117 L CA 1.690 56.480 54.840 -0.083 0.000 0.745 117 L CB -1.144 40.905 42.059 -0.017 0.000 0.900 117 L HN 0.294 nan 8.230 nan 0.000 0.435 118 K N -0.004 120.202 120.400 -0.324 0.000 2.117 118 K HA -0.255 4.069 4.320 0.007 0.000 0.215 118 K C 1.890 178.389 176.600 -0.168 0.000 1.053 118 K CA 2.667 58.752 56.287 -0.338 0.000 0.935 118 K CB -0.170 31.837 32.500 -0.822 0.000 0.719 118 K HN 0.142 nan 8.250 nan 0.000 0.460 119 V N 1.617 121.429 119.914 -0.170 0.000 2.220 119 V HA -0.344 3.780 4.120 0.007 0.000 0.250 119 V C 1.852 177.900 176.094 -0.076 0.000 1.056 119 V CA 2.570 64.800 62.300 -0.116 0.000 1.016 119 V CB -0.902 30.863 31.823 -0.096 0.000 0.639 119 V HN 0.475 nan 8.190 nan 0.000 0.446 120 D N -0.355 120.025 120.400 -0.034 0.000 2.092 120 D HA -0.195 4.449 4.640 0.007 0.000 0.193 120 D C 1.892 178.216 176.300 0.040 0.000 0.994 120 D CA 1.683 55.686 54.000 0.006 0.000 0.828 120 D CB -0.332 40.484 40.800 0.027 0.000 0.963 120 D HN 0.474 nan 8.370 nan 0.000 0.450 121 F N 1.326 121.245 119.950 -0.053 0.000 2.102 121 F HA -0.104 4.427 4.527 0.007 0.000 0.298 121 F C 1.747 177.528 175.800 -0.031 0.000 1.105 121 F CA 1.210 59.190 58.000 -0.034 0.000 1.239 121 F CB -0.578 38.405 39.000 -0.028 0.000 0.991 121 F HN -0.080 nan 8.300 nan 0.000 0.474 122 L N -0.218 120.716 121.223 -0.481 0.000 2.127 122 L HA -0.248 4.096 4.340 0.007 0.000 0.211 122 L C 2.604 179.323 176.870 -0.251 0.000 1.089 122 L CA 1.410 55.976 54.840 -0.457 0.000 0.757 122 L CB -0.977 40.893 42.059 -0.315 0.000 0.899 122 L HN 0.162 nan 8.230 nan 0.000 0.434 123 S N -0.175 115.434 115.700 -0.151 0.000 2.374 123 S HA -0.236 4.238 4.470 0.007 0.000 0.227 123 S C 1.921 176.480 174.600 -0.068 0.000 1.037 123 S CA 1.567 59.718 58.200 -0.083 0.000 1.024 123 S CB -0.118 63.053 63.200 -0.047 0.000 0.861 123 S HN 0.411 nan 8.310 nan 0.000 0.456 124 K N 0.345 120.699 120.400 -0.077 0.000 2.243 124 K HA 0.135 4.459 4.320 0.007 0.000 0.201 124 K C 1.932 178.493 176.600 -0.065 0.000 1.051 124 K CA 0.189 56.452 56.287 -0.039 0.000 0.970 124 K CB -0.213 32.301 32.500 0.024 0.000 0.755 124 K HN 0.141 nan 8.250 nan 0.000 0.465 125 L N 2.273 123.395 121.223 -0.169 0.000 1.997 125 L HA -0.183 4.161 4.340 0.007 0.000 0.216 125 L C -1.227 175.608 176.870 -0.058 0.000 1.074 125 L CA 2.105 56.846 54.840 -0.166 0.000 0.763 125 L CB -0.975 40.884 42.059 -0.333 0.000 0.890 125 L HN 0.044 nan 8.230 nan 0.000 0.434 126 P HA -0.150 nan 4.420 nan 0.000 0.218 126 P C 1.078 178.422 177.300 0.072 0.000 1.146 126 P CA 1.478 64.702 63.100 0.208 0.000 0.813 126 P CB 0.053 31.891 31.700 0.230 0.000 0.778 127 E N -1.264 118.939 120.200 0.005 0.000 2.033 127 E HA -0.043 4.311 4.350 0.007 0.000 0.189 127 E C 2.038 178.589 176.600 -0.081 0.000 0.979 127 E CA 1.087 57.472 56.400 -0.025 0.000 0.802 127 E CB -0.812 28.877 29.700 -0.018 0.000 0.763 127 E HN 0.177 nan 8.360 nan 0.000 0.449 128 M N 0.313 119.873 119.600 -0.067 0.000 2.106 128 M HA -0.199 4.285 4.480 0.007 0.000 0.259 128 M C 2.160 178.406 176.300 -0.089 0.000 1.068 128 M CA 1.497 56.764 55.300 -0.054 0.000 1.100 128 M CB -0.443 32.181 32.600 0.041 0.000 1.351 128 M HN 0.113 nan 8.290 nan 0.000 0.404 129 L N -0.368 120.742 121.223 -0.189 0.000 2.109 129 L HA -0.169 4.175 4.340 0.007 0.000 0.207 129 L C 2.561 179.143 176.870 -0.480 0.000 1.086 129 L CA 1.088 55.700 54.840 -0.380 0.000 0.760 129 L CB -0.710 40.834 42.059 -0.857 0.000 0.910 129 L HN 0.294 nan 8.230 nan 0.000 0.437 130 K N 0.495 120.639 120.400 -0.426 0.000 2.113 130 K HA -0.239 4.085 4.320 0.007 0.000 0.208 130 K C 2.199 178.691 176.600 -0.181 0.000 1.047 130 K CA 1.623 57.795 56.287 -0.192 0.000 0.928 130 K CB -0.105 32.381 32.500 -0.023 0.000 0.716 130 K HN 0.164 nan 8.250 nan 0.000 0.446 131 M N -0.295 119.149 119.600 -0.260 0.000 2.089 131 M HA -0.217 4.268 4.480 0.007 0.000 0.257 131 M C 1.758 177.797 176.300 -0.434 0.000 1.071 131 M CA 1.919 56.988 55.300 -0.384 0.000 1.096 131 M CB -0.227 32.044 32.600 -0.549 0.000 1.330 131 M HN 0.128 nan 8.290 nan 0.000 0.403 132 F N -0.633 119.203 119.950 -0.190 0.000 2.187 132 F HA -0.105 4.426 4.527 0.006 0.000 0.295 132 F C 2.430 178.112 175.800 -0.196 0.000 1.091 132 F CA 1.142 59.013 58.000 -0.215 0.000 1.308 132 F CB -0.801 38.041 39.000 -0.263 0.000 1.030 132 F HN 0.094 nan 8.300 nan 0.000 0.487 133 E N 0.831 121.012 120.200 -0.032 0.000 2.160 133 E HA -0.195 4.160 4.350 0.007 0.000 0.195 133 E C 1.368 177.959 176.600 -0.015 0.000 0.991 133 E CA 1.711 58.106 56.400 -0.009 0.000 0.810 133 E CB -0.355 29.374 29.700 0.049 0.000 0.742 133 E HN 0.282 nan 8.360 nan 0.000 0.466 134 D N -0.916 119.457 120.400 -0.044 0.000 2.162 134 D HA -0.035 4.609 4.640 0.007 0.000 0.205 134 D C 1.835 178.106 176.300 -0.048 0.000 0.964 134 D CA 0.858 54.831 54.000 -0.046 0.000 0.847 134 D CB -0.268 40.496 40.800 -0.060 0.000 0.988 134 D HN 0.100 nan 8.370 nan 0.000 0.480 135 R N 0.289 120.748 120.500 -0.069 0.000 2.237 135 R HA 0.077 4.421 4.340 0.007 0.000 0.219 135 R C 1.260 177.544 176.300 -0.027 0.000 1.080 135 R CA 0.478 56.549 56.100 -0.049 0.000 0.995 135 R CB -0.059 30.203 30.300 -0.064 0.000 0.875 135 R HN 0.165 nan 8.270 nan 0.000 0.462 136 L N 0.130 121.332 121.223 -0.036 0.000 2.645 136 L HA 0.105 4.450 4.340 0.007 0.000 0.234 136 L C 0.100 176.942 176.870 -0.047 0.000 1.165 136 L CA -0.524 54.292 54.840 -0.040 0.000 0.944 136 L CB 0.261 42.285 42.059 -0.058 0.000 1.149 136 L HN 0.201 nan 8.230 nan 0.000 0.446 137 C N 2.126 121.406 119.300 -0.034 0.000 2.492 137 C HA 0.123 4.587 4.460 0.007 0.000 0.362 137 C C 0.917 175.936 174.990 0.049 0.000 1.207 137 C CA -0.238 58.754 59.018 -0.044 0.000 1.626 137 C CB -1.904 25.839 27.740 0.005 0.000 2.239 137 C HN 0.591 nan 8.230 nan 0.000 0.547 138 H N 2.645 121.708 119.070 -0.011 0.000 2.680 138 H HA -0.152 4.408 4.556 0.007 0.000 0.328 138 H C -0.156 175.159 175.328 -0.022 0.000 1.139 138 H CA 0.945 56.982 56.048 -0.017 0.000 1.124 138 H CB -0.968 28.784 29.762 -0.016 0.000 1.584 138 H HN 0.721 nan 8.280 nan 0.000 0.410 139 K N -0.515 119.908 120.400 0.039 0.000 2.469 139 K HA 0.332 4.656 4.320 0.007 0.000 0.254 139 K C 0.889 177.469 176.600 -0.034 0.000 0.939 139 K CA -0.532 55.762 56.287 0.013 0.000 0.812 139 K CB 2.023 34.537 32.500 0.023 0.000 1.301 139 K HN -0.039 nan 8.250 nan 0.000 0.433 140 T N 0.612 115.113 114.554 -0.089 0.000 2.894 140 T HA 0.055 4.410 4.350 0.007 0.000 0.258 140 T C -0.327 174.157 174.700 -0.361 0.000 1.043 140 T CA 1.362 63.276 62.100 -0.309 0.000 1.141 140 T CB 0.001 68.623 68.868 -0.410 0.000 0.873 140 T HN 0.350 nan 8.240 nan 0.000 0.449 141 Y N -0.968 119.404 120.300 0.120 0.000 2.705 141 Y HA 0.565 5.119 4.550 0.007 0.000 0.332 141 Y C -0.764 175.189 175.900 0.090 0.000 1.157 141 Y CA -2.072 56.155 58.100 0.212 0.000 1.091 141 Y CB 0.305 38.848 38.460 0.139 0.000 1.301 141 Y HN -0.238 nan 8.280 nan 0.000 0.488 142 L N 2.358 123.733 121.223 0.254 0.000 2.433 142 L HA 0.166 4.510 4.340 0.007 0.000 0.275 142 L C 0.256 177.200 176.870 0.124 0.000 1.128 142 L CA 0.260 55.148 54.840 0.081 0.000 0.875 142 L CB -1.407 40.640 42.059 -0.019 0.000 1.171 142 L HN 0.794 nan 8.230 nan 0.000 0.463 143 N N 1.989 120.745 118.700 0.094 0.000 2.995 143 N HA -0.047 4.697 4.740 0.007 0.000 0.247 143 N C 0.247 175.780 175.510 0.039 0.000 1.129 143 N CA 1.205 54.306 53.050 0.086 0.000 0.721 143 N CB -0.970 37.586 38.487 0.115 0.000 1.079 143 N HN 1.185 nan 8.380 nan 0.000 0.553 144 G N 0.181 108.992 108.800 0.019 0.000 2.443 144 G HA2 -0.194 3.770 3.960 0.007 0.000 0.209 144 G HA3 -0.194 3.770 3.960 0.007 0.000 0.209 144 G C -0.230 174.669 174.900 -0.001 0.000 1.176 144 G CA 0.413 45.480 45.100 -0.055 0.000 1.074 144 G HN 0.537 nan 8.290 nan 0.000 0.577 145 D N 0.125 120.483 120.400 -0.071 0.000 2.395 145 D HA 0.323 4.967 4.640 0.007 0.000 0.213 145 D C 0.717 177.135 176.300 0.196 0.000 1.110 145 D CA 0.906 54.929 54.000 0.038 0.000 0.835 145 D CB -0.200 40.592 40.800 -0.013 0.000 0.965 145 D HN 0.921 nan 8.370 nan 0.000 0.505 146 H N -1.381 117.812 119.070 0.206 0.000 2.567 146 H HA 0.675 5.234 4.556 0.006 0.000 0.345 146 H C -0.041 175.351 175.328 0.107 0.000 1.169 146 H CA -1.544 54.611 56.048 0.180 0.000 1.227 146 H CB 0.389 30.224 29.762 0.121 0.000 1.607 146 H HN -0.222 nan 8.280 nan 0.000 0.534 147 V N 1.391 121.359 119.914 0.089 0.000 2.881 147 V HA 0.397 4.522 4.120 0.007 0.000 0.303 147 V C 0.707 176.749 176.094 -0.087 0.000 1.070 147 V CA 0.176 62.284 62.300 -0.320 0.000 1.074 147 V CB 1.005 32.353 31.823 -0.792 0.000 1.012 147 V HN 1.158 nan 8.190 nan 0.000 0.482 148 T N -1.229 113.242 114.554 -0.139 0.000 2.900 148 T HA 0.335 4.689 4.350 0.007 0.000 0.303 148 T C 0.934 175.609 174.700 -0.043 0.000 1.142 148 T CA -0.158 61.927 62.100 -0.025 0.000 1.007 148 T CB 1.447 70.329 68.868 0.023 0.000 1.156 148 T HN 0.893 nan 8.240 nan 0.000 0.490 149 H N 0.914 120.004 119.070 0.034 0.000 2.400 149 H HA -0.060 4.499 4.556 0.006 0.000 0.295 149 H C -1.353 174.019 175.328 0.073 0.000 1.118 149 H CA 2.201 58.311 56.048 0.102 0.000 1.256 149 H CB -2.243 27.560 29.762 0.069 0.000 1.365 149 H HN 0.509 nan 8.280 nan 0.000 0.502 150 P HA -0.056 nan 4.420 nan 0.000 0.226 150 P C 1.138 178.336 177.300 -0.169 0.000 1.153 150 P CA 1.132 64.033 63.100 -0.331 0.000 0.777 150 P CB 0.058 31.567 31.700 -0.318 0.000 0.794 151 D N -0.208 120.084 120.400 -0.179 0.000 2.117 151 D HA -0.125 4.519 4.640 0.007 0.000 0.197 151 D C 1.750 177.945 176.300 -0.175 0.000 0.987 151 D CA 1.165 55.108 54.000 -0.095 0.000 0.829 151 D CB -0.594 39.980 40.800 -0.378 0.000 0.961 151 D HN 0.201 nan 8.370 nan 0.000 0.460 152 F N 0.588 120.513 119.950 -0.043 0.000 2.365 152 F HA 0.011 4.542 4.527 0.006 0.000 0.300 152 F C 2.552 178.402 175.800 0.083 0.000 1.090 152 F CA 0.512 58.514 58.000 0.004 0.000 1.408 152 F CB -0.406 38.568 39.000 -0.044 0.000 1.060 152 F HN -0.115 nan 8.300 nan 0.000 0.534 153 M N -0.744 118.937 119.600 0.135 0.000 2.160 153 M HA -0.146 4.338 4.480 0.007 0.000 0.264 153 M C 2.379 178.670 176.300 -0.014 0.000 1.073 153 M CA 1.339 56.661 55.300 0.037 0.000 1.142 153 M CB -0.397 32.168 32.600 -0.059 0.000 1.358 153 M HN 0.209 nan 8.290 nan 0.000 0.422 154 L N -0.839 120.345 121.223 -0.066 0.000 2.083 154 L HA -0.263 4.081 4.340 0.007 0.000 0.209 154 L C 2.464 179.388 176.870 0.091 0.000 1.083 154 L CA 1.516 56.261 54.840 -0.160 0.000 0.752 154 L CB -0.394 41.420 42.059 -0.408 0.000 0.899 154 L HN 0.254 nan 8.230 nan 0.000 0.433 155 Y N 0.903 121.277 120.300 0.124 0.000 2.089 155 Y HA -0.362 4.192 4.550 0.007 0.000 0.282 155 Y C 2.293 178.259 175.900 0.111 0.000 1.139 155 Y CA 2.327 60.503 58.100 0.126 0.000 1.123 155 Y CB -0.353 38.156 38.460 0.082 0.000 0.980 155 Y HN 0.299 nan 8.280 nan 0.000 0.493 156 D N -0.541 119.952 120.400 0.155 0.000 2.178 156 D HA -0.170 4.474 4.640 0.007 0.000 0.201 156 D C 2.098 178.407 176.300 0.016 0.000 0.980 156 D CA 1.265 55.304 54.000 0.064 0.000 0.842 156 D CB -0.247 40.615 40.800 0.103 0.000 0.948 156 D HN 0.447 nan 8.370 nan 0.000 0.472 157 A N -0.360 122.462 122.820 0.005 0.000 1.929 157 A HA -0.040 4.284 4.320 0.007 0.000 0.216 157 A C 2.237 179.829 177.584 0.015 0.000 1.176 157 A CA 0.780 52.818 52.037 0.002 0.000 0.628 157 A CB -0.562 18.406 19.000 -0.053 0.000 0.816 157 A HN 0.308 nan 8.150 nan 0.000 0.444 158 L N -0.936 120.272 121.223 -0.024 0.000 2.095 158 L HA -0.123 4.221 4.340 0.007 0.000 0.204 158 L C 2.344 179.193 176.870 -0.035 0.000 1.080 158 L CA 1.564 56.395 54.840 -0.016 0.000 0.759 158 L CB -0.538 41.525 42.059 0.007 0.000 0.914 158 L HN 0.448 nan 8.230 nan 0.000 0.439 159 D N -0.199 120.115 120.400 -0.142 0.000 2.133 159 D HA -0.197 4.447 4.640 0.007 0.000 0.195 159 D C 2.140 178.534 176.300 0.157 0.000 0.997 159 D CA 1.311 55.248 54.000 -0.106 0.000 0.840 159 D CB 0.151 40.806 40.800 -0.243 0.000 0.947 159 D HN -0.014 nan 8.370 nan 0.000 0.452 160 V N -0.340 119.674 119.914 0.165 0.000 2.261 160 V HA -0.194 3.930 4.120 0.007 0.000 0.246 160 V C 2.496 178.824 176.094 0.390 0.000 1.047 160 V CA 1.474 63.952 62.300 0.297 0.000 1.015 160 V CB -0.434 31.505 31.823 0.192 0.000 0.642 160 V HN 0.203 nan 8.190 nan 0.000 0.446 161 V N -0.222 119.837 119.914 0.241 0.000 2.594 161 V HA -0.181 3.943 4.120 0.007 0.000 0.253 161 V C 2.258 178.458 176.094 0.176 0.000 1.069 161 V CA 1.405 63.825 62.300 0.201 0.000 1.082 161 V CB -0.234 31.668 31.823 0.133 0.000 0.680 161 V HN 0.408 nan 8.190 nan 0.000 0.469 162 L N -1.066 120.234 121.223 0.128 0.000 2.265 162 L HA -0.123 4.221 4.340 0.007 0.000 0.215 162 L C 2.119 179.032 176.870 0.072 0.000 1.117 162 L CA 1.811 56.672 54.840 0.035 0.000 0.782 162 L CB -1.542 40.468 42.059 -0.081 0.000 0.914 162 L HN 0.438 nan 8.230 nan 0.000 0.441 163 Y N -1.830 118.637 120.300 0.278 0.000 2.516 163 Y HA -0.048 4.506 4.550 0.007 0.000 0.291 163 Y C 2.420 178.652 175.900 0.553 0.000 1.131 163 Y CA 0.548 58.897 58.100 0.415 0.000 1.281 163 Y CB -0.118 38.608 38.460 0.443 0.000 1.013 163 Y HN 0.123 nan 8.280 nan 0.000 0.554 164 M N -1.131 118.732 119.600 0.439 0.000 2.155 164 M HA -0.033 4.451 4.480 0.007 0.000 0.258 164 M C -0.085 176.304 176.300 0.148 0.000 1.092 164 M CA 1.345 56.729 55.300 0.140 0.000 1.153 164 M CB 0.102 32.631 32.600 -0.118 0.000 1.316 164 M HN -0.051 nan 8.290 nan 0.000 0.431 165 D N 0.193 120.648 120.400 0.092 0.000 2.336 165 D HA 0.209 4.853 4.640 0.007 0.000 0.248 165 D C -2.108 174.219 176.300 0.046 0.000 1.326 165 D CA -1.908 52.126 54.000 0.056 0.000 0.973 165 D CB 1.397 42.202 40.800 0.009 0.000 1.255 165 D HN -0.055 nan 8.370 nan 0.000 0.558 166 P HA -0.174 nan 4.420 nan 0.000 0.218 166 P C 1.431 178.737 177.300 0.011 0.000 1.146 166 P CA 0.939 64.046 63.100 0.011 0.000 0.820 166 P CB 0.377 32.079 31.700 0.003 0.000 0.778 167 M N -1.623 117.984 119.600 0.011 0.000 2.447 167 M HA -0.031 4.454 4.480 0.007 0.000 0.264 167 M C 2.461 178.760 176.300 -0.002 0.000 1.095 167 M CA 0.721 56.020 55.300 -0.002 0.000 1.125 167 M CB -0.868 31.727 32.600 -0.009 0.000 1.389 167 M HN -0.036 nan 8.290 nan 0.000 0.459 168 C N 0.418 119.731 119.300 0.021 0.000 2.396 168 C HA -0.174 4.290 4.460 0.007 0.000 0.277 168 C C 2.444 177.516 174.990 0.137 0.000 1.231 168 C CA 1.034 60.088 59.018 0.059 0.000 1.775 168 C CB -0.812 26.962 27.740 0.058 0.000 2.036 168 C HN 0.500 nan 8.230 nan 0.000 0.484 169 L N 0.383 121.681 121.223 0.125 0.000 2.591 169 L HA 0.100 4.444 4.340 0.007 0.000 0.228 169 L C 1.592 178.511 176.870 0.082 0.000 1.133 169 L CA 1.452 56.410 54.840 0.197 0.000 0.880 169 L CB -0.610 41.542 42.059 0.156 0.000 1.033 169 L HN 0.291 nan 8.230 nan 0.000 0.450 170 D N -0.054 120.327 120.400 -0.032 0.000 2.183 170 D HA -0.067 4.577 4.640 0.007 0.000 0.203 170 D C 2.081 178.264 176.300 -0.196 0.000 0.969 170 D CA 1.173 55.125 54.000 -0.080 0.000 0.842 170 D CB 0.027 40.787 40.800 -0.067 0.000 0.957 170 D HN 0.382 nan 8.370 nan 0.000 0.484 171 A N -0.098 122.463 122.820 -0.432 0.000 2.239 171 A HA 0.009 4.334 4.320 0.007 0.000 0.209 171 A C -0.011 177.082 177.584 -0.818 0.000 1.171 171 A CA 0.338 51.936 52.037 -0.732 0.000 0.768 171 A CB -0.522 17.830 19.000 -1.080 0.000 0.790 171 A HN 0.127 nan 8.150 nan 0.000 0.478 172 F N -0.954 118.995 119.950 -0.002 0.000 2.959 172 F HA 0.320 4.852 4.527 0.008 0.000 0.379 172 F C -1.885 173.921 175.800 0.009 0.000 1.215 172 F CA -2.441 55.560 58.000 0.002 0.000 1.190 172 F CB 1.130 40.135 39.000 0.009 0.000 1.574 172 F HN -0.079 nan 8.300 nan 0.000 0.575 173 P HA -0.196 nan 4.420 nan 0.000 0.215 173 P C 1.045 178.397 177.300 0.087 0.000 1.157 173 P CA 1.767 64.910 63.100 0.072 0.000 0.863 173 P CB 0.403 32.120 31.700 0.028 0.000 0.787 174 K N -0.923 119.527 120.400 0.082 0.000 2.152 174 K HA -0.123 4.202 4.320 0.007 0.000 0.206 174 K C 2.150 178.820 176.600 0.117 0.000 1.048 174 K CA 0.988 57.316 56.287 0.068 0.000 0.933 174 K CB -0.601 31.916 32.500 0.028 0.000 0.721 174 K HN 0.070 nan 8.250 nan 0.000 0.447 175 L N 0.234 121.539 121.223 0.135 0.000 2.072 175 L HA -0.133 4.211 4.340 0.007 0.000 0.205 175 L C 2.170 179.169 176.870 0.215 0.000 1.079 175 L CA 1.313 56.247 54.840 0.157 0.000 0.752 175 L CB -0.487 41.640 42.059 0.113 0.000 0.906 175 L HN -0.052 nan 8.230 nan 0.000 0.436 176 V N -2.310 117.703 119.914 0.166 0.000 2.358 176 V HA -0.289 3.835 4.120 0.007 0.000 0.246 176 V C 2.549 178.719 176.094 0.127 0.000 1.047 176 V CA 1.541 63.922 62.300 0.135 0.000 1.035 176 V CB -1.314 30.565 31.823 0.094 0.000 0.658 176 V HN 0.482 nan 8.190 nan 0.000 0.452 177 C N -0.089 119.281 119.300 0.116 0.000 2.425 177 C HA -0.137 4.327 4.460 0.007 0.000 0.277 177 C C 2.576 177.637 174.990 0.117 0.000 1.280 177 C CA 1.135 60.205 59.018 0.087 0.000 1.744 177 C CB -1.256 26.518 27.740 0.057 0.000 1.989 177 C HN 0.647 nan 8.230 nan 0.000 0.491 178 F N 2.135 122.102 119.950 0.029 0.000 2.113 178 F HA -0.126 4.406 4.527 0.007 0.000 0.297 178 F C 2.441 178.298 175.800 0.095 0.000 1.103 178 F CA 2.162 60.191 58.000 0.048 0.000 1.248 178 F CB -0.484 38.546 39.000 0.051 0.000 0.999 178 F HN 0.102 nan 8.300 nan 0.000 0.475 179 K N 0.317 120.829 120.400 0.186 0.000 2.057 179 K HA -0.190 4.135 4.320 0.007 0.000 0.207 179 K C 2.122 178.771 176.600 0.082 0.000 1.049 179 K CA 1.389 57.798 56.287 0.204 0.000 0.931 179 K CB -0.053 32.622 32.500 0.292 0.000 0.714 179 K HN 0.065 nan 8.250 nan 0.000 0.440 180 K N 0.602 121.036 120.400 0.057 0.000 2.057 180 K HA -0.164 4.160 4.320 0.007 0.000 0.207 180 K C 2.238 178.818 176.600 -0.034 0.000 1.049 180 K CA 1.363 57.661 56.287 0.019 0.000 0.931 180 K CB -0.283 32.230 32.500 0.021 0.000 0.714 180 K HN 0.175 nan 8.250 nan 0.000 0.440 181 R N 0.533 120.994 120.500 -0.065 0.000 2.115 181 R HA 0.019 4.363 4.340 0.007 0.000 0.230 181 R C 2.261 178.511 176.300 -0.082 0.000 1.111 181 R CA 0.592 56.642 56.100 -0.082 0.000 0.976 181 R CB -0.028 30.191 30.300 -0.135 0.000 0.870 181 R HN 0.050 nan 8.270 nan 0.000 0.445 182 I N 1.230 121.654 120.570 -0.242 0.000 2.163 182 I HA -0.218 3.956 4.170 0.007 0.000 0.240 182 I C 1.673 177.616 176.117 -0.290 0.000 1.081 182 I CA 1.652 62.699 61.300 -0.421 0.000 1.353 182 I CB -0.825 36.667 38.000 -0.847 0.000 1.054 182 I HN 0.303 nan 8.210 nan 0.000 0.407 183 E N 0.888 120.938 120.200 -0.250 0.000 2.268 183 E HA -0.136 4.218 4.350 0.007 0.000 0.195 183 E C 2.110 178.678 176.600 -0.053 0.000 0.995 183 E CA 1.031 57.353 56.400 -0.129 0.000 0.836 183 E CB -0.108 29.567 29.700 -0.041 0.000 0.763 183 E HN 0.446 nan 8.360 nan 0.000 0.491 184 A N 1.511 124.306 122.820 -0.043 0.000 2.121 184 A HA -0.059 4.266 4.320 0.007 0.000 0.218 184 A C 1.287 178.881 177.584 0.017 0.000 1.154 184 A CA 0.239 52.271 52.037 -0.008 0.000 0.679 184 A CB -0.489 18.507 19.000 -0.007 0.000 0.795 184 A HN 0.104 nan 8.150 nan 0.000 0.458 185 I N 1.375 121.959 120.570 0.022 0.000 2.668 185 I HA -0.010 4.164 4.170 0.007 0.000 0.285 185 I C -1.043 175.114 176.117 0.066 0.000 1.168 185 I CA -1.241 60.104 61.300 0.074 0.000 1.424 185 I CB 0.783 38.850 38.000 0.110 0.000 1.377 185 I HN 0.140 nan 8.210 nan 0.000 0.560 186 P HA -0.205 nan 4.420 nan 0.000 0.217 186 P C 0.995 178.335 177.300 0.068 0.000 1.148 186 P CA 1.476 64.609 63.100 0.054 0.000 0.828 186 P CB 0.215 31.942 31.700 0.045 0.000 0.783 187 Q N -1.025 118.832 119.800 0.096 0.000 2.137 187 Q HA -0.036 4.308 4.340 0.007 0.000 0.198 187 Q C 2.174 178.260 176.000 0.143 0.000 0.960 187 Q CA 1.031 56.901 55.803 0.112 0.000 0.847 187 Q CB -0.579 28.230 28.738 0.117 0.000 0.915 187 Q HN 0.221 nan 8.270 nan 0.000 0.448 188 I N 0.712 121.359 120.570 0.128 0.000 2.277 188 I HA -0.167 4.007 4.170 0.007 0.000 0.243 188 I C 1.833 177.992 176.117 0.069 0.000 1.094 188 I CA 1.195 62.563 61.300 0.114 0.000 1.393 188 I CB -1.239 36.778 38.000 0.029 0.000 1.078 188 I HN 0.227 nan 8.210 nan 0.000 0.417 189 D N 1.950 122.371 120.400 0.034 0.000 2.137 189 D HA -0.267 4.377 4.640 0.007 0.000 0.189 189 D C 2.172 178.470 176.300 -0.003 0.000 0.998 189 D CA 2.369 56.370 54.000 0.002 0.000 0.839 189 D CB -0.041 40.764 40.800 0.009 0.000 0.962 189 D HN 0.465 nan 8.370 nan 0.000 0.446 190 K N -1.031 119.392 120.400 0.038 0.000 2.103 190 K HA -0.239 4.085 4.320 0.007 0.000 0.207 190 K C 2.414 179.060 176.600 0.077 0.000 1.048 190 K CA 1.357 57.673 56.287 0.047 0.000 0.930 190 K CB -0.833 31.705 32.500 0.063 0.000 0.716 190 K HN 0.289 nan 8.250 nan 0.000 0.444 191 Y N 2.335 122.634 120.300 -0.001 0.000 2.049 191 Y HA -0.188 4.367 4.550 0.007 0.000 0.277 191 Y C 1.880 177.756 175.900 -0.041 0.000 1.143 191 Y CA 1.318 59.436 58.100 0.031 0.000 1.115 191 Y CB -0.675 37.833 38.460 0.079 0.000 0.975 191 Y HN -0.075 nan 8.280 nan 0.000 0.487 192 L N 1.145 122.030 121.223 -0.563 0.000 2.270 192 L HA -0.227 4.117 4.340 0.007 0.000 0.217 192 L C 1.857 178.223 176.870 -0.839 0.000 1.107 192 L CA 2.224 56.350 54.840 -1.191 0.000 0.772 192 L CB -1.097 40.522 42.059 -0.733 0.000 0.902 192 L HN 0.481 nan 8.230 nan 0.000 0.439 193 K N -1.362 118.828 120.400 -0.351 0.000 2.576 193 K HA 0.300 4.625 4.320 0.007 0.000 0.209 193 K C 0.327 176.895 176.600 -0.053 0.000 1.049 193 K CA -0.017 56.172 56.287 -0.164 0.000 1.140 193 K CB 0.267 32.707 32.500 -0.099 0.000 0.871 193 K HN 0.188 nan 8.250 nan 0.000 0.479 194 S N -0.701 114.990 115.700 -0.016 0.000 2.715 194 S HA 0.252 4.726 4.470 0.007 0.000 0.307 194 S C 1.055 175.727 174.600 0.119 0.000 1.119 194 S CA -0.271 57.975 58.200 0.076 0.000 0.937 194 S CB 1.547 64.832 63.200 0.142 0.000 1.150 194 S HN 0.205 nan 8.310 nan 0.000 0.521 195 S N 1.228 116.995 115.700 0.112 0.000 2.382 195 S HA -0.192 4.282 4.470 0.007 0.000 0.228 195 S C 1.695 176.379 174.600 0.139 0.000 1.027 195 S CA 1.172 59.435 58.200 0.106 0.000 0.991 195 S CB -0.970 62.274 63.200 0.074 0.000 0.823 195 S HN 0.898 nan 8.310 nan 0.000 0.469 196 K N 0.775 121.288 120.400 0.189 0.000 2.097 196 K HA -0.118 4.207 4.320 0.007 0.000 0.206 196 K C 0.802 177.595 176.600 0.322 0.000 1.049 196 K CA 0.789 57.229 56.287 0.255 0.000 0.933 196 K CB -0.832 31.836 32.500 0.279 0.000 0.717 196 K HN 0.436 nan 8.250 nan 0.000 0.442 197 Y N 2.397 122.775 120.300 0.129 0.000 2.745 197 Y HA 0.044 4.598 4.550 0.007 0.000 0.335 197 Y C -0.414 175.490 175.900 0.007 0.000 1.212 197 Y CA -0.836 57.207 58.100 -0.094 0.000 1.535 197 Y CB 0.086 38.268 38.460 -0.464 0.000 1.220 197 Y HN -0.037 nan 8.280 nan 0.000 0.531 198 I N 7.599 127.899 120.570 -0.450 0.000 2.278 198 I HA 0.173 4.347 4.170 0.007 0.000 0.296 198 I C 1.128 176.888 176.117 -0.595 0.000 1.121 198 I CA 0.475 61.564 61.300 -0.352 0.000 1.267 198 I CB 0.601 38.524 38.000 -0.130 0.000 1.447 198 I HN 0.822 nan 8.210 nan 0.000 0.509 199 A N 6.571 129.110 122.820 -0.469 0.000 2.235 199 A HA 0.096 4.420 4.320 0.007 0.000 0.208 199 A C 0.407 178.025 177.584 0.057 0.000 1.172 199 A CA 0.393 52.296 52.037 -0.223 0.000 0.786 199 A CB 0.054 19.130 19.000 0.126 0.000 0.804 199 A HN 0.726 nan 8.150 nan 0.000 0.479 200 W N -1.179 119.968 121.300 -0.256 0.000 3.384 200 W HA 0.228 4.893 4.660 0.008 0.000 0.309 200 W C -3.405 172.960 176.519 -0.256 0.000 1.107 200 W CA -1.107 56.072 57.345 -0.277 0.000 1.088 200 W CB 0.177 29.490 29.460 -0.244 0.000 1.382 200 W HN -0.109 nan 8.180 nan 0.000 0.564 201 P HA 0.189 nan 4.420 nan 0.000 0.275 201 P C 0.501 177.091 177.300 -1.184 0.000 1.270 201 P CA -0.056 62.072 63.100 -1.621 0.000 0.791 201 P CB 0.967 31.855 31.700 -1.354 0.000 1.089 202 L N -1.690 118.732 121.223 -1.334 0.000 2.425 202 L HA 0.179 4.524 4.340 0.007 0.000 0.215 202 L C 0.864 177.367 176.870 -0.611 0.000 1.065 202 L CA 1.109 55.439 54.840 -0.849 0.000 0.842 202 L CB 0.230 41.666 42.059 -1.039 0.000 1.033 202 L HN 0.287 nan 8.230 nan 0.000 0.474 203 Q N -1.361 118.006 119.800 -0.722 0.000 2.572 203 Q HA 0.508 4.853 4.340 0.007 0.000 0.284 203 Q C -0.330 175.290 176.000 -0.633 0.000 1.091 203 Q CA -0.223 55.252 55.803 -0.546 0.000 0.840 203 Q CB 1.558 29.894 28.738 -0.671 0.000 1.433 203 Q HN 0.151 nan 8.270 nan 0.000 0.471 204 G N 0.351 108.937 108.800 -0.357 0.000 2.380 204 G HA2 -0.055 3.909 3.960 0.007 0.000 0.242 204 G HA3 -0.055 3.909 3.960 0.007 0.000 0.242 204 G C 0.164 174.876 174.900 -0.313 0.000 1.298 204 G CA -0.279 44.546 45.100 -0.458 0.000 0.878 204 G HN 0.661 nan 8.290 nan 0.000 0.542 205 W N 0.977 122.147 121.300 -0.216 0.000 2.337 205 W HA -0.186 4.478 4.660 0.007 0.000 0.272 205 W C 1.964 178.423 176.519 -0.101 0.000 1.203 205 W CA 0.853 58.099 57.345 -0.166 0.000 1.165 205 W CB -0.301 29.073 29.460 -0.142 0.000 1.133 205 W HN 0.632 nan 8.180 nan 0.000 0.571 206 Q N 0.291 120.180 119.800 0.149 0.000 2.230 206 Q HA 0.084 4.428 4.340 0.007 0.000 0.202 206 Q C 1.397 177.456 176.000 0.099 0.000 0.963 206 Q CA 0.927 56.803 55.803 0.122 0.000 0.866 206 Q CB -0.848 27.964 28.738 0.123 0.000 0.931 206 Q HN 0.076 nan 8.270 nan 0.000 0.452 207 A N 0.709 123.536 122.820 0.012 0.000 2.520 207 A HA 0.127 4.451 4.320 0.007 0.000 0.245 207 A C 0.926 178.371 177.584 -0.232 0.000 1.072 207 A CA 0.137 52.030 52.037 -0.239 0.000 0.761 207 A CB 0.223 18.754 19.000 -0.781 0.000 1.004 207 A HN 0.315 nan 8.150 nan 0.000 0.499 208 T N 1.783 116.220 114.554 -0.196 0.000 2.867 208 T HA -0.008 4.346 4.350 0.007 0.000 0.268 208 T C 0.242 174.712 174.700 -0.383 0.000 1.057 208 T CA 1.494 63.489 62.100 -0.175 0.000 1.136 208 T CB -0.291 68.556 68.868 -0.035 0.000 0.874 208 T HN 0.547 nan 8.240 nan 0.000 0.466 209 F N 0.346 119.867 119.950 -0.715 0.000 2.532 209 F HA 0.572 5.103 4.527 0.007 0.000 0.321 209 F C 0.895 176.381 175.800 -0.524 0.000 1.089 209 F CA -0.953 56.567 58.000 -0.800 0.000 0.926 209 F CB 1.357 39.552 39.000 -1.342 0.000 1.168 209 F HN 0.211 nan 8.300 nan 0.000 0.459 210 G N 2.849 110.646 108.800 -1.673 0.000 2.258 210 G HA2 -0.114 3.850 3.960 0.007 0.000 0.274 210 G HA3 -0.114 3.850 3.960 0.007 0.000 0.274 210 G C 0.276 174.447 174.900 -1.216 0.000 1.021 210 G CA 0.576 44.781 45.100 -1.491 0.000 0.798 210 G HN 1.372 nan 8.290 nan 0.000 0.507 211 G N -1.965 106.409 108.800 -0.711 0.000 3.356 211 G HA2 0.806 4.770 3.960 0.007 0.000 0.178 211 G HA3 0.806 4.770 3.960 0.007 0.000 0.178 211 G C 1.353 176.230 174.900 -0.039 0.000 1.175 211 G CA 1.267 46.081 45.100 -0.476 0.000 0.840 211 G HN 1.862 nan 8.290 nan 0.000 0.658 212 G N -0.026 108.792 108.800 0.030 0.000 2.574 212 G HA2 -0.293 3.672 3.960 0.007 0.000 0.301 212 G HA3 -0.293 3.672 3.960 0.007 0.000 0.301 212 G C 0.655 175.729 174.900 0.290 0.000 1.166 212 G CA 1.383 46.583 45.100 0.166 0.000 0.971 212 G HN 1.145 nan 8.290 nan 0.000 0.542 213 D N -1.123 119.523 120.400 0.410 0.000 2.412 213 D HA 0.134 4.778 4.640 0.007 0.000 0.326 213 D C 0.094 176.696 176.300 0.504 0.000 1.209 213 D CA 0.316 54.608 54.000 0.488 0.000 0.876 213 D CB 0.445 41.461 40.800 0.359 0.000 1.344 213 D HN 0.605 nan 8.370 nan 0.000 0.503 214 H N -0.128 119.084 119.070 0.237 0.000 3.037 214 H HA 0.322 4.882 4.556 0.007 0.000 0.355 214 H C -2.626 172.005 175.328 -1.161 0.000 1.263 214 H CA -1.217 54.607 56.048 -0.374 0.000 1.129 214 H CB 2.328 31.991 29.762 -0.165 0.000 1.861 214 H HN -0.143 nan 8.280 nan 0.000 0.546 215 P HA 0.022 nan 4.420 nan 0.000 0.266 215 P C -2.405 174.387 177.300 -0.846 0.000 1.195 215 P CA -0.842 61.317 63.100 -1.568 0.000 0.768 215 P CB 0.031 31.275 31.700 -0.759 0.000 0.838 216 P HA 0.269 nan 4.420 nan 0.000 0.287 216 P C -0.362 176.906 177.300 -0.054 0.000 1.307 216 P CA -0.282 62.657 63.100 -0.268 0.000 0.777 216 P CB 1.014 32.658 31.700 -0.094 0.000 0.883 217 K N 2.563 122.939 120.400 -0.040 0.000 2.868 217 K HA 0.355 4.679 4.320 0.007 0.000 0.304 217 K C 0.720 177.360 176.600 0.066 0.000 1.007 217 K CA -0.532 55.767 56.287 0.020 0.000 1.123 217 K CB -0.070 32.435 32.500 0.008 0.000 1.408 217 K HN 0.503 nan 8.250 nan 0.000 0.522 218 S N -0.987 114.758 115.700 0.075 0.000 2.641 218 S HA 0.183 4.657 4.470 0.007 0.000 0.261 218 S C 0.139 174.796 174.600 0.095 0.000 1.257 218 S CA 0.303 58.561 58.200 0.096 0.000 0.983 218 S CB 0.534 63.783 63.200 0.081 0.000 0.990 218 S HN 0.632 nan 8.310 nan 0.000 0.572 219 D N -0.598 119.869 120.400 0.111 0.000 2.912 219 D HA 0.143 4.787 4.640 0.007 0.000 0.297 219 D C -0.528 175.839 176.300 0.112 0.000 1.636 219 D CA -0.062 54.004 54.000 0.110 0.000 0.868 219 D CB 0.076 40.954 40.800 0.130 0.000 1.484 219 D HN 0.388 nan 8.370 nan 0.000 0.423 220 L N -0.335 120.938 121.223 0.084 0.000 2.539 220 L HA 0.667 5.011 4.340 0.007 0.000 0.251 220 L C 0.357 177.219 176.870 -0.013 0.000 1.382 220 L CA -0.974 53.902 54.840 0.061 0.000 1.448 220 L CB -0.465 41.656 42.059 0.102 0.000 1.824 220 L HN -0.271 nan 8.230 nan 0.000 0.544 221 V N 0.140 120.026 119.914 -0.046 0.000 2.735 221 V HA 0.756 4.880 4.120 0.007 0.000 0.310 221 V C -2.190 173.840 176.094 -0.107 0.000 1.061 221 V CA -0.753 61.479 62.300 -0.114 0.000 0.913 221 V CB 1.602 33.366 31.823 -0.098 0.000 1.005 221 V HN 0.793 nan 8.190 nan 0.000 0.428 222 P HA 0.746 nan 4.420 nan 0.000 0.341 222 P C -0.283 176.931 177.300 -0.144 0.000 1.255 222 P CA -0.617 62.401 63.100 -0.137 0.000 0.790 222 P CB 2.085 33.688 31.700 -0.162 0.000 1.437 223 R N -2.419 118.021 120.500 -0.101 0.000 2.773 223 R HA 0.250 4.595 4.340 0.007 0.000 0.196 223 R C 1.821 178.102 176.300 -0.031 0.000 0.938 223 R CA 1.457 57.511 56.100 -0.077 0.000 1.265 223 R CB -0.955 29.310 30.300 -0.059 0.000 1.668 223 R HN 0.603 nan 8.270 nan 0.000 0.583 224 G N 0.662 109.462 108.800 0.000 0.000 3.351 224 G HA2 -0.427 3.537 3.960 0.007 0.000 0.389 224 G HA3 -0.427 3.537 3.960 0.007 0.000 0.389 224 G C 0.169 175.101 174.900 0.055 0.000 2.097 224 G CA 1.873 47.000 45.100 0.045 0.000 2.376 224 G HN 0.835 nan 8.290 nan 0.000 0.948 225 S N -1.145 114.603 115.700 0.081 0.000 2.570 225 S HA 0.677 5.151 4.470 0.007 0.000 0.270 225 S C -0.450 174.198 174.600 0.081 0.000 1.149 225 S CA -0.924 57.320 58.200 0.073 0.000 0.837 225 S CB 1.529 64.774 63.200 0.075 0.000 1.124 225 S HN 0.375 nan 8.310 nan 0.000 0.465 226 M N 3.600 123.235 119.600 0.057 0.000 2.327 226 M HA 0.110 4.595 4.480 0.007 0.000 0.353 226 M C 0.500 176.846 176.300 0.077 0.000 1.539 226 M CA 1.025 56.356 55.300 0.051 0.000 1.039 226 M CB -1.005 31.615 32.600 0.033 0.000 1.967 226 M HN 1.025 nan 8.290 nan 0.000 0.459 227 E N 3.301 123.553 120.200 0.087 0.000 5.482 227 E HA -0.248 4.106 4.350 0.007 0.000 0.369 227 E C -0.447 176.269 176.600 0.193 0.000 1.136 227 E CA 0.152 56.622 56.400 0.117 0.000 1.145 227 E CB -1.065 28.685 29.700 0.082 0.000 0.781 227 E HN 0.773 nan 8.360 nan 0.000 0.338 228 L N -0.025 121.405 121.223 0.345 0.000 4.312 228 L HA -0.292 4.052 4.340 0.007 0.000 0.427 228 L C 0.157 177.233 176.870 0.343 0.000 1.149 228 L CA 2.484 57.637 54.840 0.522 0.000 0.978 228 L CB -1.852 40.333 42.059 0.209 0.000 1.963 228 L HN 0.921 nan 8.230 nan 0.000 0.970 229 D N -2.380 118.264 120.400 0.408 0.000 2.738 229 D HA 0.587 5.231 4.640 0.007 0.000 0.237 229 D C -0.137 176.399 176.300 0.392 0.000 1.123 229 D CA -1.039 53.074 54.000 0.189 0.000 0.856 229 D CB 1.609 42.447 40.800 0.065 0.000 1.552 229 D HN 0.015 nan 8.370 nan 0.000 0.480 230 K N 0.770 121.377 120.400 0.344 0.000 6.320 230 K HA -0.129 4.195 4.320 0.007 0.000 0.744 230 K C -2.139 174.744 176.600 0.471 0.000 1.766 230 K CA 0.286 56.757 56.287 0.307 0.000 1.669 230 K CB -0.938 31.657 32.500 0.158 0.000 2.014 230 K HN 0.637 nan 8.250 nan 0.000 0.322 231 W N 4.221 125.525 121.300 0.008 0.000 2.104 231 W HA 0.608 5.272 4.660 0.007 0.000 0.291 231 W C 0.486 177.015 176.519 0.017 0.000 0.936 231 W CA -0.050 57.303 57.345 0.013 0.000 1.856 231 W CB 0.493 29.960 29.460 0.013 0.000 2.036 231 W HN 0.653 nan 8.180 nan 0.000 0.393 232 A N 0.000 122.913 122.820 0.156 0.000 2.254 232 A HA 0.000 4.324 4.320 0.007 0.000 0.244 232 A CA 0.000 52.100 52.037 0.105 0.000 0.836 232 A CB 0.000 19.043 19.000 0.071 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486