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 3mbe_1_B DATA FIRST_RESID 5 DATA SEQUENCE RHFVHQFKGE cYFTNGTQRI RLVTRYIYNR EEYLRFDSDV GEYRAVTELG DATA SEQUENCE RHSAEYYNKQ XYXLERTRAE LDTAcRHNYE ETEVPTSLRL EQPNVAISLS DATA SEQUENCE RXXXXXXHNT LVcSVTDFYP AKIKVRWFRN GQEETVGVSS TQLIRNGDWT DATA SEQUENCE FQVLVMLEMT PHQGEVYTcH VEHPSLKSPI TVEWS 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.983 176.300 -0.528 0.000 0.893 5 R CA 0.000 55.952 56.100 -0.247 0.000 0.921 5 R CB 0.000 30.158 30.300 -0.237 0.000 0.687 6 H N 0.431 119.181 119.070 -0.534 0.000 2.600 6 H HA 0.603 5.159 4.556 -0.000 0.000 0.357 6 H C -1.230 173.691 175.328 -0.678 0.000 1.106 6 H CA -0.343 55.458 56.048 -0.411 0.000 1.193 6 H CB 1.273 30.926 29.762 -0.183 0.000 1.594 6 H HN 0.239 nan 8.280 nan 0.000 0.526 7 F N 1.184 121.194 119.950 0.101 0.000 2.563 7 F HA 0.653 5.180 4.527 -0.000 0.000 0.316 7 F C -0.574 175.234 175.800 0.014 0.000 1.076 7 F CA -0.993 57.028 58.000 0.034 0.000 0.921 7 F CB 1.655 40.718 39.000 0.105 0.000 1.209 7 F HN 0.200 nan 8.300 nan 0.000 0.462 8 V N 1.546 121.493 119.914 0.054 0.000 3.007 8 V HA 0.515 4.635 4.120 -0.000 0.000 0.311 8 V C -1.408 174.717 176.094 0.051 0.000 1.120 8 V CA -0.619 61.710 62.300 0.049 0.000 0.980 8 V CB 2.422 34.238 31.823 -0.012 0.000 1.033 8 V HN 0.775 nan 8.190 nan 0.000 0.429 9 H N 2.863 121.988 119.070 0.092 0.000 2.865 9 H HA 0.627 5.183 4.556 -0.000 0.000 0.362 9 H C -1.067 174.348 175.328 0.145 0.000 1.114 9 H CA -0.369 55.782 56.048 0.172 0.000 1.208 9 H CB 2.354 32.265 29.762 0.247 0.000 1.727 9 H HN 0.762 nan 8.280 nan 0.000 0.534 10 Q N 2.137 122.229 119.800 0.486 0.000 3.017 10 Q HA 0.561 4.901 4.340 -0.000 0.000 0.299 10 Q C -1.421 174.815 176.000 0.393 0.000 1.046 10 Q CA -1.200 54.793 55.803 0.316 0.000 0.821 10 Q CB 3.066 31.892 28.738 0.146 0.000 1.481 10 Q HN 0.416 nan 8.270 nan 0.000 0.494 11 F N -0.149 119.818 119.950 0.028 0.000 2.656 11 F HA 0.387 4.914 4.527 -0.000 0.000 0.326 11 F C -2.163 173.567 175.800 -0.116 0.000 1.109 11 F CA -0.518 57.413 58.000 -0.114 0.000 1.086 11 F CB 1.186 40.063 39.000 -0.205 0.000 1.324 11 F HN 0.287 nan 8.300 nan 0.000 0.511 12 K N 4.432 124.274 120.400 -0.931 0.000 2.397 12 K HA 0.712 5.032 4.320 -0.000 0.000 0.253 12 K C -0.600 175.427 176.600 -0.956 0.000 0.932 12 K CA -1.154 54.689 56.287 -0.740 0.000 0.795 12 K CB 2.414 34.713 32.500 -0.335 0.000 1.159 12 K HN 0.832 nan 8.250 nan 0.000 0.424 13 G N 2.715 111.077 108.800 -0.729 0.000 2.468 13 G HA2 0.329 4.289 3.960 -0.000 0.000 0.315 13 G HA3 0.329 4.289 3.960 -0.000 0.000 0.315 13 G C -0.849 173.883 174.900 -0.281 0.000 1.203 13 G CA -0.382 44.442 45.100 -0.460 0.000 0.962 13 G HN 0.529 nan 8.290 nan 0.000 0.476 14 E N 0.923 120.960 120.200 -0.272 0.000 2.183 14 E HA 0.460 4.810 4.350 -0.000 0.000 0.271 14 E C -0.892 175.430 176.600 -0.463 0.000 0.919 14 E CA -0.525 55.645 56.400 -0.384 0.000 0.781 14 E CB 2.221 31.663 29.700 -0.430 0.000 1.140 14 E HN 0.374 nan 8.360 nan 0.000 0.402 15 c N 3.497 121.762 118.600 -0.559 0.000 2.316 15 c HA 0.372 4.942 4.570 -0.000 0.000 0.324 15 c C -1.080 172.423 174.090 -0.978 0.000 1.226 15 c CA -0.897 55.042 56.329 -0.650 0.000 1.450 15 c CB -0.664 41.583 42.510 -0.439 0.000 2.123 15 c HN 0.673 nan 8.230 nan 0.000 0.454 16 Y N 2.542 122.479 120.300 -0.605 0.000 2.335 16 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 16 Y C -0.003 175.529 175.900 -0.613 0.000 0.987 16 Y CA -0.556 57.274 58.100 -0.450 0.000 1.140 16 Y CB 0.417 38.749 38.460 -0.213 0.000 1.173 16 Y HN 0.559 nan 8.280 nan 0.000 0.486 17 F N 1.562 121.511 119.950 -0.000 0.000 2.449 17 F HA 0.585 5.112 4.527 -0.000 0.000 0.342 17 F C -0.163 175.588 175.800 -0.082 0.000 1.127 17 F CA -0.928 56.980 58.000 -0.153 0.000 0.975 17 F CB 1.616 40.324 39.000 -0.488 0.000 1.146 17 F HN 0.264 nan 8.300 nan 0.000 0.444 18 T N 2.421 117.022 114.554 0.079 0.000 2.812 18 T HA 0.280 4.630 4.350 -0.000 0.000 0.282 18 T C 0.159 174.885 174.700 0.043 0.000 0.990 18 T CA -0.945 61.191 62.100 0.059 0.000 0.960 18 T CB 1.257 70.143 68.868 0.031 0.000 0.948 18 T HN 0.771 nan 8.240 nan 0.000 0.438 19 N N 1.463 120.194 118.700 0.052 0.000 2.780 19 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 19 N C 0.850 176.397 175.510 0.062 0.000 1.102 19 N CA 1.187 54.267 53.050 0.051 0.000 0.697 19 N CB -1.036 37.473 38.487 0.036 0.000 1.028 19 N HN 1.405 nan 8.380 nan 0.000 0.554 20 G N -0.724 108.120 108.800 0.074 0.000 2.588 20 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.273 20 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.273 20 G C 0.771 175.617 174.900 -0.090 0.000 1.211 20 G CA 1.570 46.722 45.100 0.087 0.000 0.958 20 G HN 0.901 nan 8.290 nan 0.000 0.543 21 T N -1.539 113.026 114.554 0.017 0.000 3.044 21 T HA 0.199 4.549 4.350 -0.000 0.000 0.255 21 T C 2.101 176.824 174.700 0.039 0.000 1.073 21 T CA 1.481 63.593 62.100 0.020 0.000 1.125 21 T CB -0.032 68.895 68.868 0.099 0.000 0.908 21 T HN 0.655 nan 8.240 nan 0.000 0.480 22 Q N 0.714 120.539 119.800 0.042 0.000 2.389 22 Q HA -0.083 4.257 4.340 -0.000 0.000 0.213 22 Q C 0.921 176.935 176.000 0.024 0.000 0.989 22 Q CA 1.032 56.856 55.803 0.035 0.000 0.891 22 Q CB -0.127 28.631 28.738 0.034 0.000 0.923 22 Q HN 0.457 nan 8.270 nan 0.000 0.455 23 R N 0.195 120.706 120.500 0.018 0.000 2.531 23 R HA 0.411 4.751 4.340 -0.000 0.000 0.293 23 R C -1.961 174.331 176.300 -0.013 0.000 1.124 23 R CA -0.057 56.046 56.100 0.005 0.000 0.945 23 R CB 0.788 31.089 30.300 0.001 0.000 1.195 23 R HN -0.061 nan 8.270 nan 0.000 0.433 24 I N 3.413 123.966 120.570 -0.029 0.000 2.545 24 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 24 I C -0.394 175.675 176.117 -0.080 0.000 1.040 24 I CA -1.036 60.204 61.300 -0.100 0.000 1.068 24 I CB 2.237 40.181 38.000 -0.093 0.000 1.251 24 I HN 0.522 nan 8.210 nan 0.000 0.424 25 R N 5.204 125.644 120.500 -0.101 0.000 2.686 25 R HA 0.712 5.052 4.340 -0.000 0.000 0.283 25 R C -2.126 174.181 176.300 0.011 0.000 0.978 25 R CA -0.766 55.328 56.100 -0.010 0.000 0.897 25 R CB 2.277 32.586 30.300 0.016 0.000 1.192 25 R HN 0.530 nan 8.270 nan 0.000 0.457 26 L N 4.634 125.892 121.223 0.057 0.000 2.372 26 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 26 L C -1.640 175.316 176.870 0.145 0.000 0.989 26 L CA -0.457 54.410 54.840 0.045 0.000 0.841 26 L CB 1.762 43.842 42.059 0.035 0.000 1.225 26 L HN 0.394 nan 8.230 nan 0.000 0.414 27 V N 3.322 123.303 119.914 0.112 0.000 3.096 27 V HA 0.795 4.915 4.120 -0.000 0.000 0.319 27 V C -0.106 176.014 176.094 0.045 0.000 1.082 27 V CA -0.414 61.960 62.300 0.124 0.000 1.022 27 V CB 2.127 34.037 31.823 0.145 0.000 1.103 27 V HN 0.846 nan 8.190 nan 0.000 0.455 28 T N 2.607 117.197 114.554 0.061 0.000 3.842 28 T HA 0.360 4.710 4.350 -0.000 0.000 0.336 28 T C -0.842 173.879 174.700 0.035 0.000 0.900 28 T CA -0.647 61.445 62.100 -0.014 0.000 1.022 28 T CB 0.572 69.546 68.868 0.178 0.000 1.068 28 T HN 0.637 nan 8.240 nan 0.000 0.464 29 R N 2.478 122.881 120.500 -0.163 0.000 2.360 29 R HA 0.480 4.820 4.340 -0.000 0.000 0.318 29 R C -1.230 175.034 176.300 -0.060 0.000 0.950 29 R CA -0.877 55.195 56.100 -0.046 0.000 0.837 29 R CB 1.295 31.549 30.300 -0.076 0.000 1.165 29 R HN 0.457 nan 8.270 nan 0.000 0.458 30 Y N 3.415 123.663 120.300 -0.087 0.000 2.350 30 Y HA 0.372 4.922 4.550 -0.000 0.000 0.340 30 Y C 0.494 176.162 175.900 -0.386 0.000 1.006 30 Y CA -0.673 57.371 58.100 -0.092 0.000 1.166 30 Y CB 0.844 39.190 38.460 -0.190 0.000 1.168 30 Y HN 0.365 nan 8.280 nan 0.000 0.502 31 I N 4.527 125.137 120.570 0.067 0.000 2.439 31 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 31 I C -1.010 175.147 176.117 0.067 0.000 1.021 31 I CA -1.066 60.275 61.300 0.069 0.000 1.091 31 I CB 1.263 39.300 38.000 0.061 0.000 1.242 31 I HN 0.482 nan 8.210 nan 0.000 0.439 32 Y N 7.684 128.059 120.300 0.125 0.000 2.309 32 Y HA 0.231 4.781 4.550 -0.000 0.000 0.327 32 Y C 1.263 177.187 175.900 0.040 0.000 1.172 32 Y CA 0.361 58.434 58.100 -0.044 0.000 1.280 32 Y CB 0.453 38.888 38.460 -0.041 0.000 1.234 32 Y HN 0.702 nan 8.280 nan 0.000 0.512 33 N N 2.376 120.674 118.700 -0.671 0.000 1.366 33 N HA -0.408 4.332 4.740 -0.000 0.000 0.141 33 N C 0.990 176.422 175.510 -0.130 0.000 0.460 33 N CA 2.475 55.283 53.050 -0.404 0.000 1.090 33 N CB -0.671 37.562 38.487 -0.423 0.000 1.396 33 N HN 0.798 nan 8.380 nan 0.000 0.443 34 R N 1.958 122.421 120.500 -0.062 0.000 2.476 34 R HA 0.220 4.560 4.340 -0.000 0.000 0.276 34 R C -0.378 175.944 176.300 0.036 0.000 0.941 34 R CA 0.140 56.234 56.100 -0.009 0.000 1.088 34 R CB 0.453 30.745 30.300 -0.013 0.000 1.216 34 R HN 0.466 nan 8.270 nan 0.000 0.533 35 E N 1.449 121.697 120.200 0.081 0.000 2.035 35 E HA 0.034 4.384 4.350 -0.000 0.000 0.271 35 E C -1.044 175.670 176.600 0.189 0.000 0.953 35 E CA -0.361 56.118 56.400 0.131 0.000 0.777 35 E CB 0.770 30.568 29.700 0.163 0.000 1.104 35 E HN 0.166 nan 8.360 nan 0.000 0.408 36 E N 4.239 124.510 120.200 0.117 0.000 2.376 36 E HA -0.094 4.256 4.350 -0.000 0.000 0.266 36 E C -0.449 176.234 176.600 0.139 0.000 1.009 36 E CA 0.216 56.663 56.400 0.078 0.000 0.902 36 E CB 0.421 30.138 29.700 0.028 0.000 0.972 36 E HN 0.749 nan 8.360 nan 0.000 0.439 37 Y N 2.976 123.334 120.300 0.097 0.000 2.494 37 Y HA 0.329 4.879 4.550 -0.000 0.000 0.271 37 Y C -0.493 175.446 175.900 0.065 0.000 1.113 37 Y CA -0.681 57.461 58.100 0.070 0.000 1.240 37 Y CB 0.442 38.935 38.460 0.056 0.000 1.268 37 Y HN 0.365 nan 8.280 nan 0.000 0.510 38 L N 1.795 122.799 121.223 -0.364 0.000 2.301 38 L HA 0.740 5.080 4.340 -0.000 0.000 0.264 38 L C -0.922 175.958 176.870 0.016 0.000 1.016 38 L CA -1.374 53.385 54.840 -0.134 0.000 0.821 38 L CB 2.225 44.064 42.059 -0.367 0.000 1.346 38 L HN 0.276 nan 8.230 nan 0.000 0.429 39 R N 2.854 123.448 120.500 0.156 0.000 2.868 39 R HA 0.212 4.552 4.340 -0.000 0.000 0.262 39 R C -2.239 174.177 176.300 0.193 0.000 1.163 39 R CA -0.505 55.715 56.100 0.200 0.000 1.105 39 R CB 0.738 31.088 30.300 0.083 0.000 1.270 39 R HN 0.598 nan 8.270 nan 0.000 0.437 40 F N 3.755 123.721 119.950 0.027 0.000 2.404 40 F HA 0.375 4.902 4.527 -0.000 0.000 0.345 40 F C -0.442 175.288 175.800 -0.117 0.000 1.110 40 F CA 0.049 57.902 58.000 -0.246 0.000 1.130 40 F CB 1.060 39.769 39.000 -0.485 0.000 1.129 40 F HN 0.419 nan 8.300 nan 0.000 0.500 41 D N 3.406 123.439 120.400 -0.612 0.000 2.542 41 D HA 0.115 4.755 4.640 -0.000 0.000 0.252 41 D C 0.732 176.741 176.300 -0.485 0.000 1.222 41 D CA -0.008 53.802 54.000 -0.317 0.000 0.895 41 D CB 1.932 42.606 40.800 -0.210 0.000 1.207 41 D HN 0.601 nan 8.370 nan 0.000 0.558 42 S N 2.970 118.609 115.700 -0.102 0.000 2.387 42 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 42 S C 1.146 175.691 174.600 -0.093 0.000 1.035 42 S CA 1.254 59.464 58.200 0.017 0.000 1.014 42 S CB -0.019 63.272 63.200 0.153 0.000 0.836 42 S HN 0.406 nan 8.310 nan 0.000 0.466 43 D N 1.563 121.904 120.400 -0.098 0.000 2.092 43 D HA -0.059 4.581 4.640 -0.000 0.000 0.193 43 D C 2.184 178.411 176.300 -0.121 0.000 0.994 43 D CA 1.460 55.405 54.000 -0.091 0.000 0.828 43 D CB -0.842 39.908 40.800 -0.084 0.000 0.963 43 D HN 0.355 nan 8.370 nan 0.000 0.450 44 V N -0.396 119.413 119.914 -0.175 0.000 2.287 44 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 44 V C 2.052 178.023 176.094 -0.204 0.000 1.053 44 V CA 1.973 64.164 62.300 -0.182 0.000 1.027 44 V CB -0.785 30.909 31.823 -0.214 0.000 0.646 44 V HN 0.533 nan 8.190 nan 0.000 0.447 45 G N 0.391 108.991 108.800 -0.332 0.000 2.179 45 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 45 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 45 G C 0.070 174.768 174.900 -0.336 0.000 0.990 45 G CA 0.357 45.299 45.100 -0.264 0.000 0.646 45 G HN 0.790 nan 8.290 nan 0.000 0.517 46 E N -1.436 118.442 120.200 -0.536 0.000 2.439 46 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 46 E C -1.069 175.314 176.600 -0.362 0.000 1.077 46 E CA -1.391 54.817 56.400 -0.320 0.000 0.849 46 E CB 0.600 30.278 29.700 -0.036 0.000 1.408 46 E HN 0.120 nan 8.360 nan 0.000 0.457 47 Y N 0.562 120.878 120.300 0.028 0.000 2.425 47 Y HA 0.347 4.897 4.550 -0.000 0.000 0.331 47 Y C 0.288 176.199 175.900 0.017 0.000 1.157 47 Y CA 0.017 58.161 58.100 0.073 0.000 1.372 47 Y CB 0.834 39.399 38.460 0.176 0.000 1.253 47 Y HN 0.151 nan 8.280 nan 0.000 0.536 48 R N 2.125 122.724 120.500 0.164 0.000 2.514 48 R HA 0.538 4.878 4.340 -0.000 0.000 0.296 48 R C -0.568 175.787 176.300 0.092 0.000 1.012 48 R CA -1.111 55.043 56.100 0.090 0.000 0.897 48 R CB 1.599 31.911 30.300 0.021 0.000 1.184 48 R HN 0.788 nan 8.270 nan 0.000 0.440 49 A N 1.694 124.565 122.820 0.085 0.000 2.492 49 A HA 0.220 4.540 4.320 -0.000 0.000 0.236 49 A C 0.819 178.442 177.584 0.066 0.000 1.078 49 A CA 0.064 52.150 52.037 0.082 0.000 0.773 49 A CB 0.454 19.489 19.000 0.059 0.000 1.023 49 A HN 0.497 nan 8.150 nan 0.000 0.504 50 V N 0.400 120.364 119.914 0.083 0.000 3.359 50 V HA 0.129 4.249 4.120 -0.000 0.000 0.270 50 V C 0.822 176.961 176.094 0.074 0.000 1.583 50 V CA 1.291 63.630 62.300 0.065 0.000 1.019 50 V CB 0.130 31.987 31.823 0.056 0.000 0.831 50 V HN 1.235 nan 8.190 nan 0.000 0.426 51 T N -3.423 111.194 114.554 0.106 0.000 2.831 51 T HA 0.472 4.822 4.350 -0.000 0.000 0.287 51 T C 0.446 175.176 174.700 0.050 0.000 1.070 51 T CA -0.198 61.951 62.100 0.082 0.000 1.010 51 T CB 2.367 71.301 68.868 0.110 0.000 1.264 51 T HN -0.127 nan 8.240 nan 0.000 0.532 52 E N -0.594 119.615 120.200 0.015 0.000 2.418 52 E HA 0.090 4.439 4.350 -0.000 0.000 0.197 52 E C 1.529 178.099 176.600 -0.050 0.000 1.026 52 E CA 0.296 56.681 56.400 -0.025 0.000 0.862 52 E CB -0.386 29.299 29.700 -0.026 0.000 0.799 52 E HN 0.537 nan 8.360 nan 0.000 0.518 53 L N -0.927 120.269 121.223 -0.044 0.000 2.072 53 L HA 0.143 4.483 4.340 -0.000 0.000 0.205 53 L C 1.691 178.465 176.870 -0.159 0.000 1.079 53 L CA 1.829 56.578 54.840 -0.152 0.000 0.752 53 L CB -0.444 41.467 42.059 -0.247 0.000 0.906 53 L HN 0.170 nan 8.230 nan 0.000 0.436 54 G N -1.533 107.280 108.800 0.023 0.000 3.949 54 G HA2 0.099 4.059 3.960 -0.000 0.000 0.295 54 G HA3 0.099 4.059 3.960 -0.000 0.000 0.295 54 G C 1.272 176.226 174.900 0.090 0.000 1.286 54 G CA -0.156 45.049 45.100 0.175 0.000 1.171 54 G HN 0.244 nan 8.290 nan 0.000 0.586 55 R N -0.457 120.025 120.500 -0.031 0.000 2.062 55 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 55 R C 1.529 177.729 176.300 -0.166 0.000 1.128 55 R CA 0.950 56.963 56.100 -0.144 0.000 0.960 55 R CB -0.033 30.086 30.300 -0.303 0.000 0.855 55 R HN 0.371 nan 8.270 nan 0.000 0.432 56 H N -0.544 118.557 119.070 0.052 0.000 2.553 56 H HA 0.212 4.768 4.556 -0.000 0.000 0.265 56 H C 1.895 177.283 175.328 0.101 0.000 0.964 56 H CA 0.446 56.530 56.048 0.059 0.000 1.156 56 H CB 0.603 30.380 29.762 0.025 0.000 1.411 56 H HN 0.199 nan 8.280 nan 0.000 0.558 57 S N 0.864 116.689 115.700 0.208 0.000 2.368 57 S HA -0.111 4.358 4.470 -0.000 0.000 0.225 57 S C 2.440 177.236 174.600 0.326 0.000 1.030 57 S CA 0.907 59.276 58.200 0.282 0.000 0.999 57 S CB -0.051 63.312 63.200 0.272 0.000 0.844 57 S HN 0.548 nan 8.310 nan 0.000 0.459 58 A N 1.536 124.476 122.820 0.200 0.000 1.940 58 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 58 A C 1.921 179.634 177.584 0.214 0.000 1.176 58 A CA 1.741 53.888 52.037 0.183 0.000 0.631 58 A CB -0.609 18.486 19.000 0.158 0.000 0.814 58 A HN 0.602 nan 8.150 nan 0.000 0.446 59 E N -1.638 118.686 120.200 0.205 0.000 2.058 59 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 59 E C 1.883 178.583 176.600 0.167 0.000 0.997 59 E CA 1.596 58.102 56.400 0.176 0.000 0.801 59 E CB -0.386 29.419 29.700 0.174 0.000 0.746 59 E HN 0.765 nan 8.360 nan 0.000 0.450 60 Y N 0.549 120.887 120.300 0.063 0.000 2.036 60 Y HA -0.331 4.219 4.550 -0.000 0.000 0.273 60 Y C 2.082 177.921 175.900 -0.102 0.000 1.135 60 Y CA 1.787 59.860 58.100 -0.044 0.000 1.106 60 Y CB -0.717 37.705 38.460 -0.062 0.000 0.976 60 Y HN 0.022 nan 8.280 nan 0.000 0.483 61 Y N 0.757 121.030 120.300 -0.045 0.000 2.181 61 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 61 Y C 2.470 178.298 175.900 -0.119 0.000 1.179 61 Y CA 1.899 59.882 58.100 -0.195 0.000 1.179 61 Y CB -0.839 37.151 38.460 -0.784 0.000 0.973 61 Y HN 0.274 nan 8.280 nan 0.000 0.519 62 N N 0.224 119.032 118.700 0.181 0.000 2.120 62 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 62 N C 1.896 177.452 175.510 0.077 0.000 1.024 62 N CA 1.490 54.702 53.050 0.271 0.000 0.852 62 N CB -0.359 38.278 38.487 0.249 0.000 1.003 62 N HN 0.294 nan 8.380 nan 0.000 0.424 63 K N 1.200 121.564 120.400 -0.060 0.000 2.002 63 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 63 K C 0.913 177.343 176.600 -0.283 0.000 1.048 63 K CA 1.142 57.335 56.287 -0.158 0.000 0.930 63 K CB -0.076 32.305 32.500 -0.199 0.000 0.714 63 K HN 0.085 nan 8.250 nan 0.000 0.438 69 E N 0.332 120.623 120.200 0.152 0.000 2.028 69 E HA -0.259 4.091 4.350 -0.000 0.000 0.190 69 E C 2.047 178.694 176.600 0.078 0.000 0.984 69 E CA 1.523 57.983 56.400 0.100 0.000 0.800 69 E CB 0.112 29.851 29.700 0.066 0.000 0.758 69 E HN 0.413 nan 8.360 nan 0.000 0.448 70 R N 0.238 120.788 120.500 0.082 0.000 2.075 70 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 70 R C 2.131 178.436 176.300 0.009 0.000 1.126 70 R CA 2.257 58.389 56.100 0.052 0.000 0.963 70 R CB -0.840 29.503 30.300 0.072 0.000 0.858 70 R HN 0.049 nan 8.270 nan 0.000 0.435 71 T N 0.571 115.122 114.554 -0.005 0.000 2.720 71 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 71 T C 1.763 176.259 174.700 -0.340 0.000 1.037 71 T CA 1.798 63.771 62.100 -0.211 0.000 1.144 71 T CB -0.239 68.438 68.868 -0.318 0.000 0.864 71 T HN 0.350 nan 8.240 nan 0.000 0.444 72 R N 0.707 121.120 120.500 -0.145 0.000 2.120 72 R HA 0.056 4.396 4.340 -0.000 0.000 0.234 72 R C 2.586 178.892 176.300 0.011 0.000 1.123 72 R CA 1.191 57.299 56.100 0.013 0.000 0.975 72 R CB -0.261 30.125 30.300 0.144 0.000 0.866 72 R HN 0.375 nan 8.270 nan 0.000 0.446 73 A N 0.616 123.435 122.820 -0.003 0.000 2.081 73 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 73 A C 1.590 179.174 177.584 0.000 0.000 1.158 73 A CA 0.374 52.419 52.037 0.013 0.000 0.724 73 A CB -0.021 18.990 19.000 0.019 0.000 0.826 73 A HN 0.225 nan 8.150 nan 0.000 0.463 74 E N -0.323 119.856 120.200 -0.035 0.000 2.284 74 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 74 E C 1.752 178.351 176.600 -0.002 0.000 1.008 74 E CA 1.167 57.551 56.400 -0.026 0.000 0.829 74 E CB -0.303 29.359 29.700 -0.064 0.000 0.744 74 E HN 0.695 nan 8.360 nan 0.000 0.491 75 L N 0.785 122.005 121.223 -0.005 0.000 2.141 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 75 L C 1.393 178.299 176.870 0.060 0.000 1.094 75 L CA 1.516 56.369 54.840 0.021 0.000 0.763 75 L CB 0.191 42.270 42.059 0.033 0.000 0.908 75 L HN -0.008 nan 8.230 nan 0.000 0.437 76 D N -2.019 118.418 120.400 0.062 0.000 2.392 76 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 76 D C 1.729 178.087 176.300 0.096 0.000 1.046 76 D CA 1.217 55.267 54.000 0.084 0.000 0.865 76 D CB 0.453 41.292 40.800 0.065 0.000 0.969 76 D HN 0.473 nan 8.370 nan 0.000 0.509 77 T N -2.604 111.994 114.554 0.072 0.000 3.022 77 T HA 0.485 4.835 4.350 -0.000 0.000 0.250 77 T C 1.483 176.224 174.700 0.067 0.000 1.060 77 T CA 0.390 62.518 62.100 0.047 0.000 1.013 77 T CB 0.824 69.697 68.868 0.007 0.000 0.982 77 T HN 0.038 nan 8.240 nan 0.000 0.508 78 A N -0.131 122.758 122.820 0.115 0.000 1.917 78 A HA 0.414 4.734 4.320 -0.000 0.000 0.200 78 A C 2.170 179.884 177.584 0.216 0.000 1.671 78 A CA 0.379 52.508 52.037 0.153 0.000 1.034 78 A CB -0.500 18.556 19.000 0.093 0.000 1.057 78 A HN 0.487 nan 8.150 nan 0.000 0.507 79 c N -0.252 118.462 118.600 0.191 0.000 2.667 79 c HA 0.036 4.606 4.570 -0.000 0.000 0.287 79 c C 2.601 176.930 174.090 0.399 0.000 1.256 79 c CA 1.437 57.947 56.329 0.300 0.000 1.738 79 c CB -1.080 41.507 42.510 0.128 0.000 2.113 79 c HN 0.748 nan 8.230 nan 0.000 0.470 80 R N 0.612 121.291 120.500 0.298 0.000 2.159 80 R HA -0.256 4.084 4.340 -0.000 0.000 0.249 80 R C 2.106 178.555 176.300 0.249 0.000 1.136 80 R CA 2.724 58.982 56.100 0.263 0.000 0.951 80 R CB -1.065 29.345 30.300 0.184 0.000 0.876 80 R HN 0.817 nan 8.270 nan 0.000 0.440 81 H N -0.253 118.900 119.070 0.138 0.000 2.270 81 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 81 H C 1.755 177.139 175.328 0.093 0.000 1.077 81 H CA 2.403 58.509 56.048 0.097 0.000 1.294 81 H CB -0.454 29.351 29.762 0.071 0.000 1.371 81 H HN 0.326 nan 8.280 nan 0.000 0.491 82 N N -0.568 118.152 118.700 0.033 0.000 2.061 82 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 82 N C 1.715 177.170 175.510 -0.091 0.000 1.030 82 N CA 1.609 54.627 53.050 -0.054 0.000 0.856 82 N CB -0.748 37.813 38.487 0.124 0.000 1.023 82 N HN 0.478 nan 8.380 nan 0.000 0.424 83 Y N 1.518 121.714 120.300 -0.174 0.000 2.070 83 Y HA -0.199 4.351 4.550 -0.000 0.000 0.279 83 Y C 2.174 177.942 175.900 -0.220 0.000 1.134 83 Y CA 1.785 59.688 58.100 -0.329 0.000 1.113 83 Y CB -0.143 37.996 38.460 -0.535 0.000 0.981 83 Y HN 0.142 nan 8.280 nan 0.000 0.487 84 E N -0.605 119.580 120.200 -0.025 0.000 2.153 84 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 84 E C 1.789 178.291 176.600 -0.164 0.000 0.988 84 E CA 1.362 57.716 56.400 -0.076 0.000 0.811 84 E CB 0.018 29.739 29.700 0.034 0.000 0.746 84 E HN 0.555 nan 8.360 nan 0.000 0.466 85 E N -0.992 119.067 120.200 -0.234 0.000 2.413 85 E HA -0.004 4.346 4.350 -0.000 0.000 0.203 85 E C 1.796 178.254 176.600 -0.236 0.000 0.957 85 E CA 0.991 57.241 56.400 -0.251 0.000 0.950 85 E CB 0.983 30.456 29.700 -0.378 0.000 0.957 85 E HN 0.269 nan 8.360 nan 0.000 0.497 86 T N -1.842 112.561 114.554 -0.252 0.000 2.980 86 T HA 0.116 4.466 4.350 -0.000 0.000 0.252 86 T C 1.335 175.932 174.700 -0.171 0.000 0.962 86 T CA -0.073 61.919 62.100 -0.180 0.000 0.932 86 T CB 0.407 69.190 68.868 -0.142 0.000 1.188 86 T HN -0.201 nan 8.240 nan 0.000 0.500 87 E N 1.238 121.304 120.200 -0.223 0.000 2.127 87 E HA 0.174 4.524 4.350 -0.000 0.000 0.191 87 E C 2.397 178.812 176.600 -0.308 0.000 0.964 87 E CA 0.682 56.938 56.400 -0.240 0.000 0.832 87 E CB -0.526 29.002 29.700 -0.287 0.000 0.790 87 E HN 0.337 nan 8.360 nan 0.000 0.465 88 V N 2.103 121.758 119.914 -0.433 0.000 2.282 88 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 88 V C -0.881 175.086 176.094 -0.212 0.000 1.057 88 V CA 2.076 64.148 62.300 -0.379 0.000 1.032 88 V CB -1.343 30.260 31.823 -0.366 0.000 0.645 88 V HN 0.172 nan 8.190 nan 0.000 0.447 89 P HA 0.026 nan 4.420 nan 0.000 0.249 89 P C 1.119 178.349 177.300 -0.117 0.000 1.229 89 P CA 1.253 64.278 63.100 -0.125 0.000 0.788 89 P CB 0.093 31.726 31.700 -0.111 0.000 1.072 90 T N -6.135 108.340 114.554 -0.133 0.000 3.330 90 T HA 0.156 4.506 4.350 -0.000 0.000 0.240 90 T C 1.922 176.541 174.700 -0.136 0.000 0.988 90 T CA 0.487 62.502 62.100 -0.142 0.000 1.253 90 T CB -0.815 67.955 68.868 -0.163 0.000 1.163 90 T HN -0.259 nan 8.240 nan 0.000 0.382 91 S N 1.608 117.244 115.700 -0.106 0.000 2.345 91 S HA 0.204 4.674 4.470 -0.000 0.000 0.220 91 S C 2.032 176.694 174.600 0.105 0.000 1.031 91 S CA 1.206 59.408 58.200 0.004 0.000 0.996 91 S CB -0.687 62.602 63.200 0.148 0.000 0.882 91 S HN 0.399 nan 8.310 nan 0.000 0.445 92 L N 0.818 122.058 121.223 0.029 0.000 2.191 92 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 92 L C 1.688 178.586 176.870 0.047 0.000 1.103 92 L CA 0.661 55.527 54.840 0.043 0.000 0.769 92 L CB -0.355 41.661 42.059 -0.072 0.000 0.908 92 L HN 0.126 nan 8.230 nan 0.000 0.438 93 R N 1.384 121.885 120.500 0.002 0.000 4.045 93 R HA 0.286 4.626 4.340 -0.000 0.000 0.174 93 R C -1.396 174.929 176.300 0.040 0.000 1.805 93 R CA 0.287 56.387 56.100 0.001 0.000 1.368 93 R CB -0.618 29.658 30.300 -0.040 0.000 1.362 93 R HN 0.188 nan 8.270 nan 0.000 0.777 94 L N 1.766 123.096 121.223 0.177 0.000 4.768 94 L HA 0.063 4.403 4.340 -0.000 0.000 0.254 94 L C -1.337 175.656 176.870 0.204 0.000 1.073 94 L CA -0.565 54.416 54.840 0.235 0.000 1.079 94 L CB 1.385 43.547 42.059 0.173 0.000 1.842 94 L HN 0.341 nan 8.230 nan 0.000 0.495 95 E N 3.055 123.417 120.200 0.270 0.000 2.199 95 E HA 0.436 4.786 4.350 -0.000 0.000 0.269 95 E C -1.100 175.562 176.600 0.104 0.000 0.899 95 E CA -0.722 55.783 56.400 0.175 0.000 0.772 95 E CB 2.663 32.472 29.700 0.181 0.000 1.155 95 E HN 0.455 nan 8.360 nan 0.000 0.408 96 Q N 2.481 122.309 119.800 0.046 0.000 2.259 96 Q HA 0.349 4.689 4.340 -0.000 0.000 0.249 96 Q C -2.119 173.862 176.000 -0.031 0.000 0.914 96 Q CA -1.731 54.054 55.803 -0.030 0.000 0.904 96 Q CB 0.790 29.526 28.738 -0.004 0.000 1.213 96 Q HN 0.169 nan 8.270 nan 0.000 0.428 97 P HA 0.138 nan 4.420 nan 0.000 0.277 97 P C -0.821 176.458 177.300 -0.036 0.000 1.271 97 P CA -0.560 62.495 63.100 -0.075 0.000 0.795 97 P CB 0.641 32.156 31.700 -0.309 0.000 1.101 98 N N -0.171 118.528 118.700 -0.002 0.000 3.012 98 N HA 0.190 4.930 4.740 -0.000 0.000 0.270 98 N C -1.188 174.313 175.510 -0.014 0.000 1.469 98 N CA -0.239 52.813 53.050 0.003 0.000 0.928 98 N CB 0.003 38.510 38.487 0.033 0.000 1.219 98 N HN 0.027 nan 8.380 nan 0.000 0.492 99 V N 0.881 120.767 119.914 -0.046 0.000 2.479 99 V HA 0.510 4.630 4.120 -0.000 0.000 0.281 99 V C 0.562 176.643 176.094 -0.021 0.000 1.031 99 V CA -0.400 61.863 62.300 -0.061 0.000 1.038 99 V CB 0.321 32.088 31.823 -0.092 0.000 0.981 99 V HN 0.529 nan 8.190 nan 0.000 0.478 100 A N 6.726 129.539 122.820 -0.013 0.000 2.611 100 A HA 0.637 4.957 4.320 -0.000 0.000 0.282 100 A C -0.631 176.973 177.584 0.034 0.000 1.114 100 A CA -0.567 51.486 52.037 0.027 0.000 0.800 100 A CB 0.537 19.559 19.000 0.036 0.000 1.325 100 A HN 0.725 nan 8.150 nan 0.000 0.411 101 I N 1.944 122.552 120.570 0.063 0.000 2.588 101 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 101 I C 1.045 177.184 176.117 0.037 0.000 1.119 101 I CA 0.310 61.639 61.300 0.048 0.000 1.419 101 I CB 1.416 39.474 38.000 0.097 0.000 1.394 101 I HN 0.657 nan 8.210 nan 0.000 0.562 102 S N 5.970 121.641 115.700 -0.049 0.000 2.894 102 S HA 0.822 5.292 4.470 -0.000 0.000 0.298 102 S C -1.086 173.415 174.600 -0.166 0.000 1.054 102 S CA -0.570 57.614 58.200 -0.028 0.000 0.903 102 S CB 1.508 64.708 63.200 0.001 0.000 1.356 102 S HN 0.431 nan 8.310 nan 0.000 0.626 103 L N 1.795 122.969 121.223 -0.083 0.000 2.565 103 L HA 0.522 4.862 4.340 -0.000 0.000 0.261 103 L C -0.096 176.741 176.870 -0.055 0.000 0.932 103 L CA -0.003 54.762 54.840 -0.124 0.000 0.878 103 L CB 1.667 43.715 42.059 -0.019 0.000 1.333 103 L HN 0.895 nan 8.230 nan 0.000 0.409 104 S N 4.158 119.811 115.700 -0.079 0.000 2.527 104 S HA 0.102 4.572 4.470 -0.000 0.000 0.274 104 S C 0.723 175.313 174.600 -0.016 0.000 1.349 104 S CA 0.258 58.430 58.200 -0.046 0.000 1.011 104 S CB 0.095 63.263 63.200 -0.055 0.000 0.837 104 S HN 1.045 nan 8.310 nan 0.000 0.524 113 N N 1.180 119.860 118.700 -0.033 0.000 2.538 113 N HA 0.593 5.333 4.740 -0.000 0.000 0.292 113 N C -0.566 174.871 175.510 -0.122 0.000 1.262 113 N CA -0.463 52.544 53.050 -0.070 0.000 0.976 113 N CB 1.753 40.198 38.487 -0.070 0.000 1.161 113 N HN 0.520 nan 8.380 nan 0.000 0.598 114 T N 0.642 115.101 114.554 -0.159 0.000 2.991 114 T HA 0.287 4.637 4.350 -0.000 0.000 0.303 114 T C 0.096 174.626 174.700 -0.284 0.000 1.015 114 T CA -0.535 61.438 62.100 -0.212 0.000 1.007 114 T CB 1.114 69.902 68.868 -0.134 0.000 1.034 114 T HN 0.227 nan 8.240 nan 0.000 0.446 115 L N 3.327 124.307 121.223 -0.406 0.000 2.536 115 L HA 0.246 4.586 4.340 -0.000 0.000 0.242 115 L C 0.126 176.911 176.870 -0.141 0.000 1.280 115 L CA -0.482 54.089 54.840 -0.449 0.000 1.221 115 L CB 0.167 41.772 42.059 -0.756 0.000 1.449 115 L HN 0.556 nan 8.230 nan 0.000 0.405 116 V N 0.992 120.848 119.914 -0.096 0.000 2.484 116 V HA -0.183 3.937 4.120 -0.000 0.000 0.276 116 V C 0.790 176.917 176.094 0.055 0.000 0.976 116 V CA 0.261 62.564 62.300 0.005 0.000 1.141 116 V CB 0.116 31.929 31.823 -0.017 0.000 0.975 116 V HN 0.734 nan 8.190 nan 0.000 0.466 117 c N 7.118 125.802 118.600 0.140 0.000 2.146 117 c HA 0.508 5.078 4.570 -0.000 0.000 0.338 117 c C 0.967 175.039 174.090 -0.031 0.000 1.074 117 c CA -0.643 55.706 56.329 0.033 0.000 1.527 117 c CB -1.267 41.173 42.510 -0.117 0.000 1.915 117 c HN 0.874 nan 8.230 nan 0.000 0.453 118 S N 3.409 119.102 115.700 -0.012 0.000 2.562 118 S HA 0.416 4.886 4.470 -0.000 0.000 0.281 118 S C -0.140 174.442 174.600 -0.029 0.000 1.333 118 S CA -0.306 57.892 58.200 -0.004 0.000 1.052 118 S CB 1.059 64.270 63.200 0.019 0.000 0.884 118 S HN 0.722 nan 8.310 nan 0.000 0.506 119 V N 3.501 123.408 119.914 -0.011 0.000 2.439 119 V HA 0.369 4.489 4.120 -0.000 0.000 0.277 119 V C 0.253 176.408 176.094 0.101 0.000 1.008 119 V CA -0.736 61.542 62.300 -0.036 0.000 0.846 119 V CB 1.007 32.734 31.823 -0.158 0.000 1.031 119 V HN 1.045 nan 8.190 nan 0.000 0.441 120 T N -0.354 114.277 114.554 0.130 0.000 2.950 120 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 120 T C -0.387 174.482 174.700 0.281 0.000 1.035 120 T CA -0.551 61.682 62.100 0.223 0.000 1.028 120 T CB 1.675 70.615 68.868 0.121 0.000 1.109 120 T HN 0.581 nan 8.240 nan 0.000 0.514 121 D N 1.088 121.627 120.400 0.232 0.000 3.082 121 D HA -0.128 4.511 4.640 -0.000 0.000 0.234 121 D C -0.538 175.900 176.300 0.230 0.000 1.159 121 D CA 0.990 55.074 54.000 0.140 0.000 0.875 121 D CB -1.437 39.413 40.800 0.083 0.000 0.946 121 D HN 0.628 nan 8.370 nan 0.000 0.411 122 F N -1.016 118.974 119.950 0.066 0.000 2.675 122 F HA 0.820 5.347 4.527 -0.000 0.000 0.324 122 F C -1.244 174.718 175.800 0.270 0.000 1.106 122 F CA -1.461 56.570 58.000 0.052 0.000 0.970 122 F CB 1.574 40.463 39.000 -0.185 0.000 1.385 122 F HN -0.041 nan 8.300 nan 0.000 0.489 123 Y N 1.503 121.986 120.300 0.305 0.000 2.465 123 Y HA 0.441 4.991 4.550 -0.000 0.000 0.323 123 Y C -2.818 173.368 175.900 0.477 0.000 1.191 123 Y CA -1.608 56.669 58.100 0.296 0.000 1.082 123 Y CB 2.320 40.834 38.460 0.089 0.000 1.334 123 Y HN 0.510 nan 8.280 nan 0.000 0.449 124 P HA 0.211 nan 4.420 nan 0.000 0.339 124 P C -0.229 177.202 177.300 0.218 0.000 1.376 124 P CA 0.674 63.567 63.100 -0.345 0.000 0.797 124 P CB 0.682 32.233 31.700 -0.249 0.000 1.872 125 A N -1.923 120.932 122.820 0.057 0.000 2.267 125 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 125 A C 1.164 178.782 177.584 0.057 0.000 1.192 125 A CA 0.130 52.117 52.037 -0.083 0.000 0.851 125 A CB -0.668 17.967 19.000 -0.608 0.000 0.881 125 A HN 0.382 nan 8.150 nan 0.000 0.494 126 K N 0.838 121.237 120.400 -0.001 0.000 2.379 126 K HA 0.497 4.817 4.320 -0.000 0.000 0.284 126 K C -0.906 175.650 176.600 -0.073 0.000 1.044 126 K CA 0.228 56.472 56.287 -0.072 0.000 0.974 126 K CB 0.160 32.577 32.500 -0.138 0.000 0.962 126 K HN 0.394 nan 8.250 nan 0.000 0.474 127 I N 2.427 122.977 120.570 -0.033 0.000 3.105 127 I HA 0.282 4.452 4.170 -0.000 0.000 0.309 127 I C -1.810 174.269 176.117 -0.064 0.000 1.438 127 I CA -0.909 60.371 61.300 -0.034 0.000 0.938 127 I CB 2.110 40.082 38.000 -0.046 0.000 1.328 127 I HN 0.607 nan 8.210 nan 0.000 0.522 128 K N 3.185 123.530 120.400 -0.091 0.000 2.619 128 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 128 K C -1.776 174.752 176.600 -0.120 0.000 0.987 128 K CA -0.525 55.715 56.287 -0.078 0.000 0.844 128 K CB 2.415 34.893 32.500 -0.037 0.000 1.237 128 K HN 0.245 nan 8.250 nan 0.000 0.447 129 V N 3.963 123.805 119.914 -0.120 0.000 2.250 129 V HA 0.351 4.471 4.120 -0.000 0.000 0.268 129 V C -0.141 175.847 176.094 -0.177 0.000 1.043 129 V CA -0.861 61.331 62.300 -0.179 0.000 0.814 129 V CB 0.379 32.083 31.823 -0.199 0.000 1.072 129 V HN 0.607 nan 8.190 nan 0.000 0.451 130 R N 2.040 122.457 120.500 -0.139 0.000 2.532 130 R HA 0.555 4.895 4.340 -0.000 0.000 0.272 130 R C -1.070 175.027 176.300 -0.339 0.000 1.032 130 R CA -0.328 55.654 56.100 -0.197 0.000 1.089 130 R CB 1.640 31.833 30.300 -0.179 0.000 1.098 130 R HN 0.563 nan 8.270 nan 0.000 0.526 131 W N 0.948 122.009 121.300 -0.399 0.000 2.627 131 W HA 0.468 5.128 4.660 -0.000 0.000 0.339 131 W C -0.817 175.375 176.519 -0.545 0.000 1.058 131 W CA -0.374 56.784 57.345 -0.311 0.000 1.223 131 W CB 1.261 30.607 29.460 -0.190 0.000 1.389 131 W HN 0.337 nan 8.180 nan 0.000 0.541 132 F N 1.433 121.702 119.950 0.532 0.000 2.588 132 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 132 F C -0.137 175.908 175.800 0.408 0.000 1.069 132 F CA -1.303 56.901 58.000 0.341 0.000 0.931 132 F CB 2.318 41.446 39.000 0.213 0.000 1.260 132 F HN 0.051 nan 8.300 nan 0.000 0.465 133 R N 2.301 123.101 120.500 0.500 0.000 2.472 133 R HA 0.331 4.671 4.340 -0.000 0.000 0.294 133 R C -0.701 175.717 176.300 0.198 0.000 1.243 133 R CA -0.290 56.028 56.100 0.362 0.000 1.023 133 R CB 0.077 30.566 30.300 0.314 0.000 1.157 133 R HN 0.737 nan 8.270 nan 0.000 0.530 134 N N 2.765 121.532 118.700 0.111 0.000 2.735 134 N HA -0.192 4.547 4.740 -0.000 0.000 0.248 134 N C 0.386 175.929 175.510 0.054 0.000 1.083 134 N CA 1.652 54.731 53.050 0.049 0.000 0.703 134 N CB -0.946 37.554 38.487 0.023 0.000 1.005 134 N HN 1.068 nan 8.380 nan 0.000 0.550 135 G N -1.442 107.397 108.800 0.065 0.000 2.159 135 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.256 135 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.256 135 G C -0.130 174.783 174.900 0.023 0.000 0.977 135 G CA 0.593 45.657 45.100 -0.060 0.000 0.652 135 G HN 0.471 nan 8.290 nan 0.000 0.531 136 Q N 0.145 120.082 119.800 0.228 0.000 2.333 136 Q HA 0.603 4.943 4.340 -0.000 0.000 0.267 136 Q C -0.058 176.235 176.000 0.489 0.000 1.012 136 Q CA -0.566 55.412 55.803 0.291 0.000 0.824 136 Q CB 1.459 30.298 28.738 0.168 0.000 1.290 136 Q HN 0.473 nan 8.270 nan 0.000 0.449 137 E N 1.879 122.343 120.200 0.440 0.000 2.373 137 E HA 0.084 4.434 4.350 -0.000 0.000 0.267 137 E C -0.729 175.902 176.600 0.051 0.000 1.032 137 E CA 0.007 56.485 56.400 0.130 0.000 0.889 137 E CB 0.696 30.441 29.700 0.075 0.000 0.984 137 E HN 0.390 nan 8.360 nan 0.000 0.425 138 E N 2.319 122.503 120.200 -0.026 0.000 2.210 138 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 138 E C -0.247 176.342 176.600 -0.019 0.000 0.883 138 E CA -0.322 56.078 56.400 -0.001 0.000 0.761 138 E CB 2.017 31.715 29.700 -0.002 0.000 1.156 138 E HN 0.678 nan 8.360 nan 0.000 0.412 139 T N -2.540 112.004 114.554 -0.016 0.000 3.043 139 T HA 0.204 4.554 4.350 -0.000 0.000 0.272 139 T C 0.615 175.300 174.700 -0.024 0.000 0.990 139 T CA -0.131 61.959 62.100 -0.016 0.000 0.897 139 T CB 0.186 69.048 68.868 -0.010 0.000 1.111 139 T HN 0.132 nan 8.240 nan 0.000 0.529 140 V N 1.064 120.957 119.914 -0.036 0.000 2.532 140 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 140 V C 1.696 177.743 176.094 -0.079 0.000 1.041 140 V CA 0.004 62.276 62.300 -0.047 0.000 0.926 140 V CB 0.509 32.310 31.823 -0.037 0.000 0.992 140 V HN 0.546 nan 8.190 nan 0.000 0.457 141 G N 3.081 111.834 108.800 -0.079 0.000 2.562 141 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.241 141 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.241 141 G C 0.396 175.227 174.900 -0.115 0.000 1.120 141 G CA 0.229 45.265 45.100 -0.106 0.000 0.673 141 G HN 1.028 nan 8.290 nan 0.000 0.519 142 V N 2.502 122.349 119.914 -0.112 0.000 2.442 142 V HA 0.412 4.532 4.120 -0.000 0.000 0.272 142 V C 1.132 177.216 176.094 -0.016 0.000 0.989 142 V CA 0.978 63.234 62.300 -0.072 0.000 1.123 142 V CB 0.553 32.380 31.823 0.007 0.000 1.008 142 V HN 0.733 nan 8.190 nan 0.000 0.469 143 S N 4.088 119.779 115.700 -0.015 0.000 2.713 143 S HA 0.771 5.241 4.470 -0.000 0.000 0.277 143 S C -0.016 174.603 174.600 0.031 0.000 1.168 143 S CA 0.176 58.376 58.200 -0.000 0.000 0.994 143 S CB 1.771 64.962 63.200 -0.015 0.000 1.054 143 S HN 0.946 nan 8.310 nan 0.000 0.555 144 S N -0.437 115.273 115.700 0.018 0.000 2.636 144 S HA 0.654 5.123 4.470 -0.000 0.000 0.268 144 S C -0.995 173.611 174.600 0.010 0.000 1.159 144 S CA -0.220 57.993 58.200 0.021 0.000 0.815 144 S CB 0.971 64.180 63.200 0.015 0.000 1.130 144 S HN 1.152 nan 8.310 nan 0.000 0.471 145 T N 0.056 114.617 114.554 0.011 0.000 2.940 145 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 145 T C -0.670 174.031 174.700 0.001 0.000 1.045 145 T CA -0.769 61.336 62.100 0.007 0.000 1.018 145 T CB 1.196 70.073 68.868 0.015 0.000 1.151 145 T HN 0.649 nan 8.240 nan 0.000 0.529 146 Q N 0.794 120.591 119.800 -0.005 0.000 2.313 146 Q HA 0.289 4.629 4.340 -0.000 0.000 0.266 146 Q C -0.105 175.883 176.000 -0.020 0.000 0.989 146 Q CA -0.425 55.367 55.803 -0.018 0.000 0.890 146 Q CB 0.726 29.452 28.738 -0.021 0.000 1.200 146 Q HN 0.573 nan 8.270 nan 0.000 0.396 147 L N 3.746 124.940 121.223 -0.049 0.000 2.795 147 L HA -0.194 4.146 4.340 -0.000 0.000 0.290 147 L C -0.591 176.245 176.870 -0.058 0.000 1.206 147 L CA 0.598 55.384 54.840 -0.091 0.000 0.919 147 L CB 0.167 42.074 42.059 -0.253 0.000 1.227 147 L HN 0.538 nan 8.230 nan 0.000 0.483 148 I N 5.874 126.456 120.570 0.020 0.000 2.304 148 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 148 I C 0.456 176.686 176.117 0.188 0.000 1.018 148 I CA -0.042 61.302 61.300 0.074 0.000 1.260 148 I CB 1.075 39.119 38.000 0.073 0.000 1.390 148 I HN 0.491 nan 8.210 nan 0.000 0.475 149 R N 5.425 126.036 120.500 0.185 0.000 2.210 149 R HA 0.223 4.563 4.340 -0.000 0.000 0.338 149 R C 0.697 177.030 176.300 0.055 0.000 1.062 149 R CA -0.273 55.973 56.100 0.244 0.000 0.902 149 R CB 0.423 30.842 30.300 0.200 0.000 1.050 149 R HN 0.597 nan 8.270 nan 0.000 0.461 150 N N 2.625 121.310 118.700 -0.024 0.000 2.300 150 N HA -0.031 4.709 4.740 -0.000 0.000 0.179 150 N C 1.170 176.635 175.510 -0.074 0.000 1.016 150 N CA 1.343 54.363 53.050 -0.049 0.000 0.876 150 N CB 0.351 38.801 38.487 -0.063 0.000 0.979 150 N HN 0.899 nan 8.380 nan 0.000 0.432 151 G N 1.169 109.885 108.800 -0.141 0.000 2.308 151 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 151 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 151 G C 0.011 174.842 174.900 -0.115 0.000 1.032 151 G CA 0.401 45.415 45.100 -0.143 0.000 0.623 151 G HN 0.505 nan 8.290 nan 0.000 0.506 152 D N -0.458 119.909 120.400 -0.055 0.000 2.663 152 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 152 D C 0.699 177.059 176.300 0.100 0.000 1.218 152 D CA -0.587 53.443 54.000 0.050 0.000 0.846 152 D CB -0.879 39.932 40.800 0.019 0.000 1.014 152 D HN 0.683 nan 8.370 nan 0.000 0.476 153 W N -0.278 120.852 121.300 -0.283 0.000 4.141 153 W HA -0.259 4.401 4.660 -0.000 0.000 0.336 153 W C 0.108 176.345 176.519 -0.470 0.000 1.258 153 W CA 0.935 58.007 57.345 -0.454 0.000 0.747 153 W CB -2.602 26.545 29.460 -0.521 0.000 2.338 153 W HN 0.363 nan 8.180 nan 0.000 1.410 154 T N -3.304 111.075 114.554 -0.292 0.000 2.906 154 T HA 0.825 5.175 4.350 -0.000 0.000 0.295 154 T C -0.391 173.979 174.700 -0.550 0.000 1.075 154 T CA -0.894 61.012 62.100 -0.323 0.000 1.005 154 T CB 2.419 71.212 68.868 -0.126 0.000 1.136 154 T HN -0.093 nan 8.240 nan 0.000 0.498 155 F N 0.485 120.181 119.950 -0.424 0.000 2.671 155 F HA 0.825 5.352 4.527 -0.000 0.000 0.373 155 F C 0.204 175.775 175.800 -0.382 0.000 1.122 155 F CA -0.728 56.901 58.000 -0.617 0.000 1.082 155 F CB 1.731 39.980 39.000 -1.251 0.000 1.399 155 F HN 0.997 nan 8.300 nan 0.000 0.509 156 Q N 0.119 120.013 119.800 0.156 0.000 2.736 156 Q HA 0.617 4.957 4.340 -0.000 0.000 0.273 156 Q C -2.604 173.564 176.000 0.280 0.000 0.948 156 Q CA -0.769 55.242 55.803 0.347 0.000 0.854 156 Q CB 2.213 31.060 28.738 0.181 0.000 1.569 156 Q HN 0.677 nan 8.270 nan 0.000 0.405 157 V N 2.706 122.761 119.914 0.235 0.000 3.000 157 V HA 0.545 4.665 4.120 -0.000 0.000 0.300 157 V C -1.967 174.163 176.094 0.061 0.000 1.251 157 V CA -0.641 61.733 62.300 0.122 0.000 0.972 157 V CB 2.180 34.071 31.823 0.114 0.000 1.065 157 V HN 0.788 nan 8.190 nan 0.000 0.431 158 L N 6.199 127.447 121.223 0.041 0.000 2.298 158 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 158 L C -0.650 176.240 176.870 0.033 0.000 1.013 158 L CA -0.902 53.955 54.840 0.029 0.000 0.824 158 L CB 1.648 43.725 42.059 0.031 0.000 1.221 158 L HN 0.379 nan 8.230 nan 0.000 0.418 159 V N 3.620 123.558 119.914 0.040 0.000 2.239 159 V HA 0.260 4.380 4.120 -0.000 0.000 0.267 159 V C 0.629 176.890 176.094 0.278 0.000 1.056 159 V CA -0.463 61.896 62.300 0.098 0.000 0.830 159 V CB 0.638 32.462 31.823 0.001 0.000 1.090 159 V HN 0.710 nan 8.190 nan 0.000 0.459 160 M N 3.692 123.388 119.600 0.161 0.000 1.887 160 M HA 0.383 4.863 4.480 -0.000 0.000 0.205 160 M C -0.327 175.970 176.300 -0.004 0.000 1.315 160 M CA 0.212 55.562 55.300 0.084 0.000 0.919 160 M CB 0.053 32.642 32.600 -0.019 0.000 1.230 160 M HN 0.480 nan 8.290 nan 0.000 0.381 161 L N 0.295 121.341 121.223 -0.295 0.000 2.929 161 L HA 0.329 4.669 4.340 -0.000 0.000 0.246 161 L C -1.281 175.301 176.870 -0.480 0.000 0.960 161 L CA -0.193 54.293 54.840 -0.590 0.000 1.056 161 L CB 0.800 42.005 42.059 -1.424 0.000 1.437 161 L HN 0.705 nan 8.230 nan 0.000 0.514 162 E N 4.243 124.261 120.200 -0.304 0.000 2.324 162 E HA 0.621 4.971 4.350 -0.000 0.000 0.271 162 E C -0.459 176.002 176.600 -0.232 0.000 1.028 162 E CA 0.264 56.532 56.400 -0.220 0.000 0.890 162 E CB 0.530 30.149 29.700 -0.135 0.000 1.004 162 E HN 0.580 nan 8.360 nan 0.000 0.431 163 M N 0.944 120.420 119.600 -0.207 0.000 2.833 163 M HA 0.428 4.908 4.480 -0.000 0.000 0.270 163 M C -1.053 175.188 176.300 -0.099 0.000 1.209 163 M CA -0.951 54.249 55.300 -0.167 0.000 0.826 163 M CB 1.484 33.919 32.600 -0.275 0.000 1.657 163 M HN 0.173 nan 8.290 nan 0.000 0.492 164 T N -1.441 113.065 114.554 -0.079 0.000 2.823 164 T HA 0.933 5.283 4.350 -0.000 0.000 0.279 164 T C -2.851 171.723 174.700 -0.209 0.000 0.998 164 T CA -1.484 60.559 62.100 -0.096 0.000 0.994 164 T CB 1.141 69.979 68.868 -0.050 0.000 0.960 164 T HN 0.638 nan 8.240 nan 0.000 0.448 165 P HA 0.372 nan 4.420 nan 0.000 0.295 165 P C -0.738 176.506 177.300 -0.094 0.000 1.397 165 P CA -0.607 62.478 63.100 -0.026 0.000 0.903 165 P CB 0.319 32.144 31.700 0.207 0.000 1.028 166 H N 1.254 120.383 119.070 0.099 0.000 2.548 166 H HA 0.215 4.771 4.556 -0.000 0.000 0.331 166 H C 0.511 175.854 175.328 0.025 0.000 1.093 166 H CA -0.430 55.647 56.048 0.048 0.000 1.367 166 H CB 0.712 30.491 29.762 0.027 0.000 1.455 166 H HN 0.383 nan 8.280 nan 0.000 0.519 167 Q N 0.610 120.486 119.800 0.126 0.000 2.310 167 Q HA 0.120 4.460 4.340 -0.000 0.000 0.315 167 Q C 1.181 177.200 176.000 0.033 0.000 1.081 167 Q CA 1.584 57.417 55.803 0.049 0.000 0.981 167 Q CB 0.020 28.776 28.738 0.030 0.000 1.184 167 Q HN 1.025 nan 8.270 nan 0.000 0.389 168 G N 2.629 111.424 108.800 -0.009 0.000 2.225 168 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 168 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 168 G C 0.078 174.953 174.900 -0.041 0.000 0.988 168 G CA 0.215 45.301 45.100 -0.024 0.000 0.625 168 G HN 0.629 nan 8.290 nan 0.000 0.527 169 E N 0.278 120.447 120.200 -0.052 0.000 2.360 169 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 169 E C -0.171 176.279 176.600 -0.251 0.000 1.022 169 E CA -0.294 56.018 56.400 -0.146 0.000 0.887 169 E CB 1.298 30.893 29.700 -0.176 0.000 0.990 169 E HN 0.194 nan 8.360 nan 0.000 0.426 170 V N 5.353 125.116 119.914 -0.251 0.000 2.483 170 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 170 V C -1.280 174.696 176.094 -0.198 0.000 1.035 170 V CA -0.301 61.909 62.300 -0.149 0.000 0.896 170 V CB 0.710 32.520 31.823 -0.022 0.000 0.986 170 V HN 0.585 nan 8.190 nan 0.000 0.447 171 Y N 2.477 122.951 120.300 0.290 0.000 2.621 171 Y HA 0.781 5.331 4.550 -0.000 0.000 0.334 171 Y C 0.358 176.510 175.900 0.419 0.000 1.074 171 Y CA -1.004 57.323 58.100 0.379 0.000 1.149 171 Y CB 2.520 41.231 38.460 0.420 0.000 1.302 171 Y HN 0.507 nan 8.280 nan 0.000 0.501 172 T N 0.565 115.559 114.554 0.733 0.000 3.172 172 T HA 0.195 4.545 4.350 -0.000 0.000 0.320 172 T C -1.738 173.107 174.700 0.243 0.000 1.085 172 T CA -0.589 61.792 62.100 0.468 0.000 1.052 172 T CB 0.900 70.033 68.868 0.443 0.000 1.107 172 T HN 0.739 nan 8.240 nan 0.000 0.458 173 c N 4.311 122.845 118.600 -0.110 0.000 2.246 173 c HA 0.587 5.157 4.570 -0.000 0.000 0.329 173 c C 0.022 174.030 174.090 -0.138 0.000 1.221 173 c CA -0.340 55.675 56.329 -0.523 0.000 1.697 173 c CB -1.539 40.605 42.510 -0.610 0.000 2.312 173 c HN 1.026 nan 8.230 nan 0.000 0.509 174 H N 4.142 123.112 119.070 -0.167 0.000 2.623 174 H HA 0.623 5.179 4.556 -0.000 0.000 0.299 174 H C -0.885 174.393 175.328 -0.083 0.000 1.052 174 H CA -0.213 55.839 56.048 0.006 0.000 1.231 174 H CB 0.800 30.745 29.762 0.306 0.000 1.389 174 H HN 0.484 nan 8.280 nan 0.000 0.469 175 V N 5.682 125.326 119.914 -0.451 0.000 2.417 175 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 175 V C -0.208 175.650 176.094 -0.394 0.000 1.024 175 V CA -0.717 61.356 62.300 -0.377 0.000 0.861 175 V CB 1.552 33.200 31.823 -0.291 0.000 0.985 175 V HN 0.827 nan 8.190 nan 0.000 0.436 176 E N 3.942 123.978 120.200 -0.273 0.000 2.176 176 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 176 E C -1.017 175.554 176.600 -0.048 0.000 0.893 176 E CA -0.541 55.766 56.400 -0.156 0.000 0.761 176 E CB 1.986 31.625 29.700 -0.101 0.000 1.133 176 E HN 0.704 nan 8.360 nan 0.000 0.409 177 H N 2.599 121.594 119.070 -0.124 0.000 3.016 177 H HA 0.222 4.778 4.556 -0.000 0.000 0.362 177 H C -2.209 173.101 175.328 -0.030 0.000 1.233 177 H CA -2.129 53.867 56.048 -0.086 0.000 1.124 177 H CB 2.364 32.055 29.762 -0.120 0.000 1.850 177 H HN 0.242 nan 8.280 nan 0.000 0.549 178 P HA -0.101 nan 4.420 nan 0.000 0.221 178 P C 1.207 178.556 177.300 0.081 0.000 1.150 178 P CA 1.393 64.430 63.100 -0.106 0.000 0.800 178 P CB 0.185 31.773 31.700 -0.185 0.000 0.787 179 S N -1.252 114.644 115.700 0.326 0.000 2.555 179 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 179 S C 0.601 175.286 174.600 0.142 0.000 0.978 179 S CA 0.241 58.597 58.200 0.260 0.000 0.934 179 S CB -1.036 62.352 63.200 0.313 0.000 0.766 179 S HN 0.044 nan 8.310 nan 0.000 0.533 180 L N 0.932 122.228 121.223 0.121 0.000 2.325 180 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 180 L C 0.480 177.372 176.870 0.037 0.000 1.004 180 L CA -1.058 53.816 54.840 0.056 0.000 0.823 180 L CB 1.761 43.838 42.059 0.030 0.000 1.236 180 L HN -0.144 nan 8.230 nan 0.000 0.415 181 K N 0.448 120.866 120.400 0.029 0.000 2.025 181 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 181 K C 0.879 177.491 176.600 0.020 0.000 1.049 181 K CA 0.734 57.035 56.287 0.023 0.000 0.933 181 K CB -0.062 32.450 32.500 0.020 0.000 0.714 181 K HN 0.418 nan 8.250 nan 0.000 0.438 182 S N 1.315 117.025 115.700 0.018 0.000 2.438 182 S HA 0.370 4.840 4.470 -0.000 0.000 0.316 182 S C -2.624 171.981 174.600 0.008 0.000 1.084 182 S CA -2.233 55.979 58.200 0.020 0.000 1.107 182 S CB 0.396 63.608 63.200 0.020 0.000 0.981 182 S HN -0.126 nan 8.310 nan 0.000 0.466 183 P HA 0.041 nan 4.420 nan 0.000 0.264 183 P C -0.415 176.846 177.300 -0.065 0.000 1.173 183 P CA 0.229 63.289 63.100 -0.065 0.000 0.761 183 P CB 0.224 31.912 31.700 -0.020 0.000 0.794 184 I N 2.287 122.781 120.570 -0.128 0.000 2.575 184 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 184 I C 0.572 176.655 176.117 -0.058 0.000 1.085 184 I CA 0.476 61.725 61.300 -0.085 0.000 1.403 184 I CB 0.690 38.624 38.000 -0.110 0.000 1.409 184 I HN 0.411 nan 8.210 nan 0.000 0.557 185 T N 2.799 117.359 114.554 0.010 0.000 2.971 185 T HA 0.632 4.982 4.350 -0.000 0.000 0.304 185 T C -0.782 173.949 174.700 0.053 0.000 1.038 185 T CA -0.732 61.407 62.100 0.064 0.000 1.007 185 T CB 1.667 70.612 68.868 0.128 0.000 1.055 185 T HN 0.183 nan 8.240 nan 0.000 0.451 186 V N 2.458 122.407 119.914 0.058 0.000 2.531 186 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 186 V C -0.329 175.864 176.094 0.166 0.000 1.034 186 V CA -0.761 61.590 62.300 0.085 0.000 0.865 186 V CB 1.827 33.679 31.823 0.048 0.000 0.995 186 V HN 0.988 nan 8.190 nan 0.000 0.424 187 E N 2.517 122.836 120.200 0.199 0.000 2.232 187 E HA 0.605 4.955 4.350 -0.000 0.000 0.264 187 E C -1.612 175.218 176.600 0.383 0.000 0.973 187 E CA -0.646 55.921 56.400 0.278 0.000 0.849 187 E CB 2.638 32.449 29.700 0.185 0.000 1.198 187 E HN 0.616 nan 8.360 nan 0.000 0.407 188 W N 1.308 122.731 121.300 0.206 0.000 3.624 188 W HA 0.292 4.952 4.660 -0.000 0.000 0.312 188 W C -1.038 175.590 176.519 0.181 0.000 1.203 188 W CA -0.254 57.213 57.345 0.203 0.000 1.225 188 W CB 1.310 30.935 29.460 0.275 0.000 1.321 188 W HN 0.591 nan 8.180 nan 0.000 0.506 189 S N 0.000 115.464 115.700 -0.394 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 57.988 58.200 -0.354 0.000 1.107 189 S CB 0.000 63.060 63.200 -0.233 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517