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 2eys_1_B DATA FIRST_RESID 3 DATA SEQUENCE DIYQTPRYLV IGTGKKITLE cSQTMGHDKM YWYQQDPGME LHLIHYSYGV DATA SEQUENCE NSTEKGDLSS EXSTVSRIRT EHFPLTLESA RPSHTSQYLc ASSGLRDRGL DATA SEQUENCE YXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.005 176.300 -0.492 0.000 2.045 3 D CA 0.000 53.763 54.000 -0.395 0.000 0.868 3 D CB 0.000 40.490 40.800 -0.516 0.000 0.688 4 I N 1.506 121.737 120.570 -0.566 0.000 2.404 4 I HA 0.597 4.771 4.170 0.006 0.000 0.293 4 I C -1.448 174.377 176.117 -0.487 0.000 0.992 4 I CA -0.383 60.699 61.300 -0.364 0.000 1.149 4 I CB 0.665 38.578 38.000 -0.145 0.000 1.315 4 I HN 0.340 nan 8.210 nan 0.000 0.446 5 Y N 5.327 125.621 120.300 -0.011 0.000 2.477 5 Y HA 0.564 5.117 4.550 0.006 0.000 0.347 5 Y C -0.523 175.392 175.900 0.026 0.000 0.981 5 Y CA -0.684 57.420 58.100 0.007 0.000 1.033 5 Y CB 1.995 40.462 38.460 0.011 0.000 1.245 5 Y HN 0.430 nan 8.280 nan 0.000 0.455 6 Q N 1.696 121.605 119.800 0.182 0.000 2.305 6 Q HA 0.600 4.944 4.340 0.006 0.000 0.271 6 Q C -1.231 174.841 176.000 0.120 0.000 1.046 6 Q CA -0.944 54.947 55.803 0.147 0.000 0.798 6 Q CB 2.956 31.762 28.738 0.115 0.000 1.286 6 Q HN 0.787 nan 8.270 nan 0.000 0.435 7 T N -0.837 113.788 114.554 0.119 0.000 2.912 7 T HA 0.692 5.046 4.350 0.006 0.000 0.299 7 T C -2.822 171.914 174.700 0.060 0.000 1.052 7 T CA -2.008 60.135 62.100 0.072 0.000 0.996 7 T CB 1.963 70.869 68.868 0.064 0.000 1.070 7 T HN 0.232 nan 8.240 nan 0.000 0.465 8 P HA 0.413 nan 4.420 nan 0.000 0.279 8 P C 0.661 177.924 177.300 -0.062 0.000 1.252 8 P CA -0.731 62.372 63.100 0.005 0.000 0.811 8 P CB 1.116 32.827 31.700 0.018 0.000 1.035 9 R N 0.367 120.790 120.500 -0.129 0.000 2.096 9 R HA -0.049 4.295 4.340 0.006 0.000 0.235 9 R C 0.209 176.103 176.300 -0.677 0.000 1.127 9 R CA 1.595 57.469 56.100 -0.377 0.000 0.968 9 R CB -0.541 29.501 30.300 -0.431 0.000 0.861 9 R HN 0.603 nan 8.270 nan 0.000 0.440 10 Y N -1.244 118.884 120.300 -0.287 0.000 2.492 10 Y HA 0.514 5.067 4.550 0.006 0.000 0.346 10 Y C -0.306 175.513 175.900 -0.135 0.000 0.997 10 Y CA -0.755 57.134 58.100 -0.351 0.000 1.025 10 Y CB 2.294 40.432 38.460 -0.537 0.000 1.263 10 Y HN -0.210 nan 8.280 nan 0.000 0.454 11 L N 3.293 124.578 121.223 0.103 0.000 2.455 11 L HA 0.713 5.057 4.340 0.006 0.000 0.264 11 L C -1.804 175.212 176.870 0.243 0.000 0.968 11 L CA -0.963 53.963 54.840 0.144 0.000 0.827 11 L CB 2.212 44.314 42.059 0.072 0.000 1.317 11 L HN 0.560 nan 8.230 nan 0.000 0.407 12 V N 6.044 126.071 119.914 0.189 0.000 2.604 12 V HA 0.694 4.818 4.120 0.006 0.000 0.305 12 V C -0.994 175.177 176.094 0.128 0.000 1.043 12 V CA -0.307 62.086 62.300 0.155 0.000 0.888 12 V CB 2.110 33.986 31.823 0.087 0.000 0.995 12 V HN 0.684 nan 8.190 nan 0.000 0.429 13 I N 4.165 124.816 120.570 0.135 0.000 2.918 13 I HA 0.752 4.926 4.170 0.006 0.000 0.301 13 I C 0.400 176.594 176.117 0.128 0.000 1.312 13 I CA -0.323 61.046 61.300 0.115 0.000 1.007 13 I CB 2.188 40.238 38.000 0.083 0.000 1.281 13 I HN 0.786 nan 8.210 nan 0.000 0.440 14 G N 2.989 111.858 108.800 0.114 0.000 2.527 14 G HA2 0.344 4.308 3.960 0.006 0.000 0.248 14 G HA3 0.344 4.308 3.960 0.006 0.000 0.248 14 G C -0.326 174.631 174.900 0.095 0.000 1.231 14 G CA -0.176 44.990 45.100 0.109 0.000 0.838 14 G HN 0.599 nan 8.290 nan 0.000 0.570 15 T N 0.390 114.999 114.554 0.091 0.000 2.933 15 T HA 0.360 4.714 4.350 0.006 0.000 0.306 15 T C 1.635 176.374 174.700 0.065 0.000 1.045 15 T CA 1.527 63.675 62.100 0.080 0.000 1.143 15 T CB 0.768 69.674 68.868 0.065 0.000 1.003 15 T HN 1.800 nan 8.240 nan 0.000 0.540 16 G N 2.478 111.317 108.800 0.066 0.000 2.241 16 G HA2 -0.220 3.743 3.960 0.006 0.000 0.244 16 G HA3 -0.220 3.743 3.960 0.006 0.000 0.244 16 G C 0.184 175.108 174.900 0.039 0.000 0.998 16 G CA -0.091 45.039 45.100 0.049 0.000 0.621 16 G HN 0.667 nan 8.290 nan 0.000 0.519 17 K N 0.779 121.204 120.400 0.042 0.000 2.154 17 K HA 0.396 4.720 4.320 0.006 0.000 0.264 17 K C 0.375 176.979 176.600 0.006 0.000 1.008 17 K CA -0.462 55.840 56.287 0.026 0.000 0.937 17 K CB 1.111 33.631 32.500 0.033 0.000 1.002 17 K HN 0.192 nan 8.250 nan 0.000 0.469 18 K N 2.222 122.615 120.400 -0.011 0.000 2.298 18 K HA 0.183 4.507 4.320 0.006 0.000 0.280 18 K C -0.862 175.706 176.600 -0.054 0.000 1.032 18 K CA -0.284 55.980 56.287 -0.040 0.000 0.958 18 K CB 0.430 32.906 32.500 -0.041 0.000 0.978 18 K HN 0.331 nan 8.250 nan 0.000 0.472 19 I N 2.782 123.295 120.570 -0.096 0.000 2.466 19 I HA 0.175 4.349 4.170 0.006 0.000 0.289 19 I C -0.668 175.348 176.117 -0.168 0.000 1.026 19 I CA -0.218 61.010 61.300 -0.120 0.000 1.078 19 I CB 2.349 40.260 38.000 -0.149 0.000 1.249 19 I HN 0.504 nan 8.210 nan 0.000 0.429 20 T N 6.955 121.425 114.554 -0.139 0.000 2.792 20 T HA 0.622 4.976 4.350 0.006 0.000 0.280 20 T C -0.390 174.227 174.700 -0.137 0.000 0.990 20 T CA -0.508 61.500 62.100 -0.154 0.000 0.960 20 T CB 0.772 69.578 68.868 -0.103 0.000 0.939 20 T HN 0.225 nan 8.240 nan 0.000 0.439 21 L N 3.268 124.375 121.223 -0.192 0.000 2.287 21 L HA 0.490 4.834 4.340 0.006 0.000 0.287 21 L C 0.288 177.205 176.870 0.078 0.000 1.022 21 L CA -1.021 53.761 54.840 -0.095 0.000 0.814 21 L CB 1.147 43.062 42.059 -0.240 0.000 1.217 21 L HN 0.440 nan 8.230 nan 0.000 0.420 22 E N 2.068 122.358 120.200 0.149 0.000 2.249 22 E HA 0.294 4.647 4.350 0.006 0.000 0.280 22 E C -0.948 175.834 176.600 0.304 0.000 1.016 22 E CA -0.252 56.270 56.400 0.204 0.000 0.830 22 E CB 2.454 32.232 29.700 0.130 0.000 1.081 22 E HN 0.532 nan 8.360 nan 0.000 0.395 23 c N 2.427 121.222 118.600 0.325 0.000 2.481 23 c HA 0.650 5.224 4.570 0.006 0.000 0.324 23 c C -0.725 173.507 174.090 0.237 0.000 1.170 23 c CA -0.169 56.292 56.329 0.220 0.000 1.361 23 c CB 0.330 42.864 42.510 0.041 0.000 1.977 23 c HN 0.673 nan 8.230 nan 0.000 0.459 24 S N 4.665 120.483 115.700 0.198 0.000 2.595 24 S HA 0.862 5.335 4.470 0.006 0.000 0.281 24 S C -1.639 173.035 174.600 0.124 0.000 1.117 24 S CA -0.523 57.761 58.200 0.141 0.000 0.873 24 S CB 1.885 65.180 63.200 0.159 0.000 1.108 24 S HN 1.000 nan 8.310 nan 0.000 0.477 25 Q N 0.265 120.081 119.800 0.026 0.000 2.386 25 Q HA 0.383 4.727 4.340 0.006 0.000 0.274 25 Q C -1.564 174.399 176.000 -0.061 0.000 1.011 25 Q CA -0.641 55.169 55.803 0.012 0.000 0.867 25 Q CB 1.166 29.864 28.738 -0.066 0.000 1.409 25 Q HN 0.580 nan 8.270 nan 0.000 0.395 26 T N 2.712 117.237 114.554 -0.048 0.000 3.243 26 T HA 0.273 4.626 4.350 0.006 0.000 0.264 26 T C 1.100 175.715 174.700 -0.142 0.000 1.000 26 T CA -0.076 61.977 62.100 -0.078 0.000 0.901 26 T CB -0.243 68.609 68.868 -0.027 0.000 1.083 26 T HN 0.533 nan 8.240 nan 0.000 0.559 27 M N 0.662 120.102 119.600 -0.268 0.000 2.558 27 M HA 0.221 4.705 4.480 0.006 0.000 0.255 27 M C 1.844 177.998 176.300 -0.242 0.000 1.113 27 M CA 0.420 55.483 55.300 -0.397 0.000 1.097 27 M CB 0.128 32.175 32.600 -0.922 0.000 1.426 27 M HN 0.486 nan 8.290 nan 0.000 0.488 28 G N 0.677 109.394 108.800 -0.138 0.000 2.136 28 G HA2 -0.241 3.723 3.960 0.006 0.000 0.242 28 G HA3 -0.241 3.723 3.960 0.006 0.000 0.242 28 G C -0.256 174.704 174.900 0.100 0.000 0.989 28 G CA -0.259 44.831 45.100 -0.016 0.000 0.682 28 G HN 0.618 nan 8.290 nan 0.000 0.522 29 H N 0.415 119.482 119.070 -0.006 0.000 2.803 29 H HA 0.200 4.760 4.556 0.007 0.000 0.330 29 H C 0.805 176.130 175.328 -0.005 0.000 1.057 29 H CA -0.274 55.785 56.048 0.019 0.000 1.458 29 H CB 0.989 30.777 29.762 0.043 0.000 1.470 29 H HN 0.159 nan 8.280 nan 0.000 0.560 30 D N 2.657 123.134 120.400 0.129 0.000 2.201 30 D HA -0.068 4.576 4.640 0.006 0.000 0.209 30 D C 0.649 176.920 176.300 -0.048 0.000 0.961 30 D CA 0.901 54.924 54.000 0.039 0.000 0.861 30 D CB 0.356 41.193 40.800 0.061 0.000 0.997 30 D HN 0.343 nan 8.370 nan 0.000 0.486 31 K N 0.675 121.051 120.400 -0.041 0.000 2.339 31 K HA 0.251 4.575 4.320 0.006 0.000 0.286 31 K C -0.421 175.973 176.600 -0.344 0.000 1.050 31 K CA 0.359 56.510 56.287 -0.227 0.000 0.956 31 K CB 0.538 32.925 32.500 -0.188 0.000 0.990 31 K HN -0.115 nan 8.250 nan 0.000 0.475 32 M N 3.700 122.921 119.600 -0.631 0.000 2.531 32 M HA 0.382 4.866 4.480 0.006 0.000 0.286 32 M C -1.563 174.409 176.300 -0.546 0.000 1.232 32 M CA -0.813 54.177 55.300 -0.517 0.000 0.877 32 M CB 2.018 34.308 32.600 -0.515 0.000 1.726 32 M HN 0.482 nan 8.290 nan 0.000 0.463 33 Y N -0.759 119.572 120.300 0.051 0.000 2.534 33 Y HA 0.519 5.073 4.550 0.006 0.000 0.345 33 Y C -1.519 174.432 175.900 0.085 0.000 1.031 33 Y CA -0.738 57.437 58.100 0.124 0.000 1.022 33 Y CB 1.647 40.105 38.460 -0.004 0.000 1.292 33 Y HN 0.638 nan 8.280 nan 0.000 0.459 34 W N 2.328 123.817 121.300 0.315 0.000 2.538 34 W HA 0.608 5.272 4.660 0.006 0.000 0.322 34 W C -1.454 175.098 176.519 0.056 0.000 1.028 34 W CA -0.603 56.876 57.345 0.223 0.000 1.228 34 W CB 1.226 30.787 29.460 0.169 0.000 1.356 34 W HN 0.393 nan 8.180 nan 0.000 0.452 35 Y N 1.693 122.306 120.300 0.522 0.000 2.487 35 Y HA 0.440 4.994 4.550 0.006 0.000 0.337 35 Y C 0.221 176.302 175.900 0.301 0.000 1.076 35 Y CA -1.041 57.276 58.100 0.361 0.000 1.115 35 Y CB 1.840 40.487 38.460 0.312 0.000 1.235 35 Y HN 0.226 nan 8.280 nan 0.000 0.468 36 Q N 2.178 122.154 119.800 0.293 0.000 2.365 36 Q HA 0.425 4.769 4.340 0.006 0.000 0.269 36 Q C -1.733 174.271 176.000 0.006 0.000 1.061 36 Q CA -0.892 54.912 55.803 0.001 0.000 0.816 36 Q CB 2.316 31.022 28.738 -0.053 0.000 1.325 36 Q HN 0.835 nan 8.270 nan 0.000 0.446 37 Q N 2.941 122.679 119.800 -0.102 0.000 2.280 37 Q HA 0.252 4.595 4.340 0.006 0.000 0.259 37 Q C -1.611 174.342 176.000 -0.078 0.000 0.964 37 Q CA -0.614 55.139 55.803 -0.083 0.000 0.844 37 Q CB 1.519 30.204 28.738 -0.089 0.000 1.334 37 Q HN 0.614 nan 8.270 nan 0.000 0.423 38 D N 4.592 124.970 120.400 -0.036 0.000 2.283 38 D HA 0.287 4.931 4.640 0.006 0.000 0.248 38 D C -2.340 173.953 176.300 -0.012 0.000 1.072 38 D CA -1.449 52.547 54.000 -0.007 0.000 0.929 38 D CB 0.847 41.665 40.800 0.030 0.000 1.182 38 D HN 0.336 nan 8.370 nan 0.000 0.433 39 P HA 0.049 nan 4.420 nan 0.000 0.260 39 P C 0.974 178.274 177.300 0.000 0.000 1.172 39 P CA 0.813 63.915 63.100 0.003 0.000 0.760 39 P CB 0.326 32.041 31.700 0.026 0.000 0.773 40 G N 1.963 110.753 108.800 -0.016 0.000 2.212 40 G HA2 -0.264 3.700 3.960 0.006 0.000 0.266 40 G HA3 -0.264 3.700 3.960 0.006 0.000 0.266 40 G C 0.334 175.218 174.900 -0.027 0.000 0.978 40 G CA 0.040 45.129 45.100 -0.017 0.000 0.632 40 G HN 0.416 nan 8.290 nan 0.000 0.537 41 M N 0.624 120.203 119.600 -0.035 0.000 2.336 41 M HA 0.463 4.947 4.480 0.006 0.000 0.256 41 M C 0.788 177.023 176.300 -0.109 0.000 1.176 41 M CA -0.478 54.795 55.300 -0.045 0.000 0.948 41 M CB 0.336 32.927 32.600 -0.014 0.000 1.393 41 M HN 0.431 nan 8.290 nan 0.000 0.528 42 E N 0.509 120.610 120.200 -0.166 0.000 2.283 42 E HA 0.552 4.906 4.350 0.006 0.000 0.267 42 E C -1.067 175.264 176.600 -0.448 0.000 1.045 42 E CA -0.686 55.561 56.400 -0.255 0.000 0.884 42 E CB 0.871 30.453 29.700 -0.197 0.000 1.106 42 E HN 0.439 nan 8.360 nan 0.000 0.408 43 L N 2.597 123.636 121.223 -0.308 0.000 2.453 43 L HA 0.115 4.458 4.340 0.006 0.000 0.272 43 L C -0.026 176.723 176.870 -0.202 0.000 1.182 43 L CA 0.028 54.748 54.840 -0.199 0.000 0.858 43 L CB 0.106 42.096 42.059 -0.115 0.000 1.120 43 L HN 0.469 nan 8.230 nan 0.000 0.474 44 H N 4.588 123.777 119.070 0.199 0.000 2.589 44 H HA 0.259 4.819 4.556 0.006 0.000 0.335 44 H C -0.307 175.143 175.328 0.203 0.000 1.019 44 H CA -0.760 55.389 56.048 0.168 0.000 1.213 44 H CB 2.033 31.846 29.762 0.086 0.000 1.472 44 H HN 0.452 nan 8.280 nan 0.000 0.508 45 L N 4.740 126.108 121.223 0.241 0.000 2.477 45 L HA 0.016 4.360 4.340 0.006 0.000 0.272 45 L C 1.216 178.093 176.870 0.011 0.000 1.157 45 L CA 0.377 55.180 54.840 -0.063 0.000 0.889 45 L CB 0.312 42.329 42.059 -0.071 0.000 1.158 45 L HN 0.700 nan 8.230 nan 0.000 0.473 46 I N 3.899 124.459 120.570 -0.017 0.000 3.445 46 I HA 0.100 4.274 4.170 0.006 0.000 0.288 46 I C 0.085 175.943 176.117 -0.433 0.000 1.198 46 I CA 0.149 61.362 61.300 -0.146 0.000 1.417 46 I CB 0.344 38.321 38.000 -0.039 0.000 1.205 46 I HN 0.593 nan 8.210 nan 0.000 0.448 47 H N -0.214 118.966 119.070 0.183 0.000 2.980 47 H HA 0.407 4.967 4.556 0.006 0.000 0.367 47 H C -1.650 173.877 175.328 0.332 0.000 1.206 47 H CA -0.308 55.859 56.048 0.199 0.000 1.126 47 H CB 1.847 31.716 29.762 0.179 0.000 1.838 47 H HN 0.157 nan 8.280 nan 0.000 0.552 48 Y N -1.171 119.276 120.300 0.244 0.000 2.677 48 Y HA 0.671 5.225 4.550 0.006 0.000 0.334 48 Y C -0.835 174.977 175.900 -0.146 0.000 1.154 48 Y CA -1.070 57.034 58.100 0.007 0.000 1.070 48 Y CB 1.887 40.212 38.460 -0.225 0.000 1.294 48 Y HN 0.498 nan 8.280 nan 0.000 0.475 49 S N -0.046 115.433 115.700 -0.368 0.000 2.603 49 S HA 0.338 4.811 4.470 0.006 0.000 0.274 49 S C -0.983 173.365 174.600 -0.420 0.000 1.168 49 S CA -0.659 57.233 58.200 -0.512 0.000 0.963 49 S CB 0.307 62.991 63.200 -0.861 0.000 1.078 49 S HN 0.774 nan 8.310 nan 0.000 0.477 50 Y N 3.483 123.700 120.300 -0.138 0.000 2.373 50 Y HA 0.325 4.879 4.550 0.006 0.000 0.293 50 Y C 1.759 177.583 175.900 -0.126 0.000 1.129 50 Y CA 0.868 58.904 58.100 -0.107 0.000 1.226 50 Y CB 0.328 38.761 38.460 -0.044 0.000 1.000 50 Y HN 0.905 nan 8.280 nan 0.000 0.549 51 G N -2.114 106.685 108.800 -0.001 0.000 2.321 51 G HA2 0.149 4.112 3.960 0.006 0.000 0.296 51 G HA3 0.149 4.112 3.960 0.006 0.000 0.296 51 G C 0.188 175.063 174.900 -0.042 0.000 1.287 51 G CA -0.314 44.770 45.100 -0.026 0.000 0.846 51 G HN -0.188 nan 8.290 nan 0.000 0.508 52 V N -0.314 119.589 119.914 -0.020 0.000 2.453 52 V HA -0.250 3.873 4.120 0.006 0.000 0.270 52 V C 1.225 177.322 176.094 0.005 0.000 1.143 52 V CA 2.388 64.684 62.300 -0.005 0.000 1.128 52 V CB -0.480 31.348 31.823 0.008 0.000 0.711 52 V HN 0.660 nan 8.190 nan 0.000 0.463 53 N N -0.951 117.752 118.700 0.005 0.000 2.545 53 N HA 0.216 4.959 4.740 0.006 0.000 0.283 53 N C -0.545 174.974 175.510 0.014 0.000 1.596 53 N CA 0.249 53.307 53.050 0.014 0.000 0.862 53 N CB 1.427 39.924 38.487 0.017 0.000 1.422 53 N HN 0.424 nan 8.380 nan 0.000 0.489 54 S N -0.294 115.404 115.700 -0.003 0.000 2.513 54 S HA 0.741 5.215 4.470 0.006 0.000 0.299 54 S C -0.826 173.740 174.600 -0.055 0.000 1.087 54 S CA 0.023 58.220 58.200 -0.005 0.000 1.012 54 S CB 1.364 64.592 63.200 0.047 0.000 1.044 54 S HN 0.068 nan 8.310 nan 0.000 0.485 55 T N 4.167 118.680 114.554 -0.069 0.000 3.548 55 T HA 0.349 4.703 4.350 0.006 0.000 0.329 55 T C -1.866 172.741 174.700 -0.154 0.000 0.960 55 T CA -0.719 61.346 62.100 -0.059 0.000 1.041 55 T CB 1.028 69.913 68.868 0.028 0.000 1.065 55 T HN 0.613 nan 8.240 nan 0.000 0.459 56 E N 2.111 122.106 120.200 -0.342 0.000 2.293 56 E HA 0.445 4.799 4.350 0.006 0.000 0.270 56 E C -0.844 175.567 176.600 -0.315 0.000 0.879 56 E CA -1.108 55.002 56.400 -0.483 0.000 0.756 56 E CB 2.377 31.422 29.700 -1.091 0.000 1.208 56 E HN 0.280 nan 8.360 nan 0.000 0.428 57 K N 0.777 121.111 120.400 -0.111 0.000 2.350 57 K HA 0.292 4.616 4.320 0.006 0.000 0.279 57 K C 0.714 177.333 176.600 0.031 0.000 1.027 57 K CA 0.064 56.345 56.287 -0.011 0.000 0.969 57 K CB 0.629 33.133 32.500 0.007 0.000 0.954 57 K HN 0.631 nan 8.250 nan 0.000 0.474 58 G N 1.068 109.884 108.800 0.026 0.000 2.514 58 G HA2 -0.055 3.909 3.960 0.006 0.000 0.245 58 G HA3 -0.055 3.909 3.960 0.006 0.000 0.245 58 G C 0.045 174.996 174.900 0.085 0.000 1.488 58 G CA -0.291 44.891 45.100 0.138 0.000 1.063 58 G HN 0.627 nan 8.290 nan 0.000 0.557 59 D N -0.987 119.456 120.400 0.072 0.000 2.213 59 D HA 0.007 4.651 4.640 0.006 0.000 0.205 59 D C 0.948 177.256 176.300 0.014 0.000 0.961 59 D CA 0.284 54.318 54.000 0.057 0.000 0.853 59 D CB 0.200 41.049 40.800 0.081 0.000 0.967 59 D HN 0.089 nan 8.370 nan 0.000 0.496 60 L N 0.996 122.216 121.223 -0.005 0.000 2.282 60 L HA 0.276 4.620 4.340 0.006 0.000 0.288 60 L C -0.242 176.595 176.870 -0.056 0.000 1.033 60 L CA -0.322 54.486 54.840 -0.053 0.000 0.807 60 L CB 1.531 43.546 42.059 -0.074 0.000 1.209 60 L HN -0.294 nan 8.230 nan 0.000 0.423 61 S N 2.801 118.475 115.700 -0.043 0.000 2.572 61 S HA 0.385 4.859 4.470 0.006 0.000 0.279 61 S C -0.193 174.398 174.600 -0.015 0.000 1.341 61 S CA -0.312 57.870 58.200 -0.030 0.000 1.043 61 S CB 1.028 64.222 63.200 -0.010 0.000 0.887 61 S HN 0.737 nan 8.310 nan 0.000 0.516 62 S N 0.936 116.633 115.700 -0.005 0.000 2.579 62 S HA 0.368 4.842 4.470 0.006 0.000 0.272 62 S C -0.885 173.757 174.600 0.070 0.000 1.141 62 S CA -0.856 57.371 58.200 0.045 0.000 0.843 62 S CB 1.011 64.222 63.200 0.019 0.000 1.122 62 S HN 0.718 nan 8.310 nan 0.000 0.468 66 T N -1.252 113.172 114.554 -0.217 0.000 2.910 66 T HA 0.930 5.284 4.350 0.006 0.000 0.287 66 T C 0.025 174.389 174.700 -0.560 0.000 1.050 66 T CA -0.344 61.566 62.100 -0.317 0.000 1.011 66 T CB 1.007 69.768 68.868 -0.177 0.000 1.195 66 T HN 2.074 nan 8.240 nan 0.000 0.540 67 V N -2.242 117.349 119.914 -0.538 0.000 3.130 67 V HA 0.943 5.067 4.120 0.006 0.000 0.310 67 V C -0.461 175.541 176.094 -0.154 0.000 1.158 67 V CA -0.936 61.089 62.300 -0.460 0.000 1.029 67 V CB 1.497 32.932 31.823 -0.646 0.000 1.057 67 V HN 1.167 nan 8.190 nan 0.000 0.436 68 S N 0.789 116.473 115.700 -0.028 0.000 2.557 68 S HA 0.766 5.240 4.470 0.006 0.000 0.291 68 S C -0.775 173.995 174.600 0.283 0.000 1.116 68 S CA -0.678 57.577 58.200 0.091 0.000 0.992 68 S CB 1.613 64.832 63.200 0.032 0.000 1.028 68 S HN 0.998 nan 8.310 nan 0.000 0.484 69 R N 4.821 125.457 120.500 0.227 0.000 2.494 69 R HA 0.531 4.875 4.340 0.006 0.000 0.284 69 R C 0.017 176.375 176.300 0.097 0.000 1.525 69 R CA -0.095 56.116 56.100 0.184 0.000 1.460 69 R CB -0.411 29.920 30.300 0.051 0.000 1.134 69 R HN 0.770 nan 8.270 nan 0.000 0.592 70 I N 0.414 121.047 120.570 0.105 0.000 2.703 70 I HA 0.146 4.320 4.170 0.006 0.000 0.259 70 I C 0.625 176.787 176.117 0.075 0.000 1.151 70 I CA 0.541 61.884 61.300 0.072 0.000 1.470 70 I CB 0.228 38.264 38.000 0.060 0.000 1.112 70 I HN 0.227 nan 8.210 nan 0.000 0.437 71 R N -0.820 119.747 120.500 0.110 0.000 2.807 71 R HA 0.327 4.671 4.340 0.006 0.000 0.276 71 R C 0.855 177.195 176.300 0.066 0.000 0.979 71 R CA -0.342 55.818 56.100 0.100 0.000 0.928 71 R CB 1.758 32.157 30.300 0.165 0.000 1.191 71 R HN -0.156 nan 8.270 nan 0.000 0.471 72 T N 0.765 115.330 114.554 0.018 0.000 2.759 72 T HA -0.172 4.182 4.350 0.006 0.000 0.269 72 T C 1.052 175.722 174.700 -0.049 0.000 1.042 72 T CA 1.566 63.656 62.100 -0.017 0.000 1.140 72 T CB -0.015 68.845 68.868 -0.014 0.000 0.864 72 T HN 0.581 nan 8.240 nan 0.000 0.455 73 E N -0.171 119.961 120.200 -0.113 0.000 2.208 73 E HA -0.035 4.319 4.350 0.006 0.000 0.193 73 E C 0.267 176.663 176.600 -0.340 0.000 0.988 73 E CA 0.611 56.842 56.400 -0.282 0.000 0.828 73 E CB 0.141 29.567 29.700 -0.457 0.000 0.763 73 E HN 0.581 nan 8.360 nan 0.000 0.478 74 H N -1.043 118.083 119.070 0.093 0.000 2.538 74 H HA 0.233 4.792 4.556 0.006 0.000 0.353 74 H C -1.293 174.193 175.328 0.263 0.000 1.109 74 H CA -0.535 55.602 56.048 0.149 0.000 1.192 74 H CB 1.066 30.896 29.762 0.114 0.000 1.555 74 H HN 0.018 nan 8.280 nan 0.000 0.518 75 F N 4.865 124.943 119.950 0.214 0.000 2.646 75 F HA 0.231 4.761 4.527 0.006 0.000 0.336 75 F C -2.662 173.380 175.800 0.404 0.000 1.437 75 F CA -2.011 56.124 58.000 0.225 0.000 1.142 75 F CB 1.401 40.478 39.000 0.129 0.000 1.530 75 F HN 0.261 nan 8.300 nan 0.000 0.591 76 P HA 0.106 nan 4.420 nan 0.000 0.276 76 P C -0.906 176.294 177.300 -0.168 0.000 1.230 76 P CA -0.082 63.083 63.100 0.108 0.000 0.776 76 P CB 2.386 34.111 31.700 0.042 0.000 0.888 77 L N 3.351 124.345 121.223 -0.382 0.000 2.295 77 L HA 0.467 4.811 4.340 0.006 0.000 0.285 77 L C -0.357 176.195 176.870 -0.530 0.000 1.035 77 L CA 0.006 54.377 54.840 -0.782 0.000 0.806 77 L CB 1.184 42.277 42.059 -1.611 0.000 1.214 77 L HN 0.308 nan 8.230 nan 0.000 0.426 78 T N 5.685 119.972 114.554 -0.445 0.000 2.807 78 T HA 0.508 4.861 4.350 0.006 0.000 0.279 78 T C -1.073 173.436 174.700 -0.319 0.000 0.993 78 T CA -0.365 61.543 62.100 -0.319 0.000 0.970 78 T CB 1.583 70.318 68.868 -0.221 0.000 0.950 78 T HN 0.273 nan 8.240 nan 0.000 0.441 79 L N 3.796 124.841 121.223 -0.297 0.000 2.345 79 L HA 0.431 4.775 4.340 0.006 0.000 0.274 79 L C 1.168 177.933 176.870 -0.176 0.000 0.999 79 L CA -0.309 54.356 54.840 -0.293 0.000 0.849 79 L CB 1.122 42.939 42.059 -0.403 0.000 1.220 79 L HN 0.629 nan 8.230 nan 0.000 0.422 80 E N 1.343 121.469 120.200 -0.123 0.000 2.107 80 E HA -0.010 4.344 4.350 0.006 0.000 0.191 80 E C 0.121 176.700 176.600 -0.035 0.000 0.982 80 E CA 0.746 57.103 56.400 -0.071 0.000 0.809 80 E CB 0.270 29.938 29.700 -0.052 0.000 0.756 80 E HN 0.577 nan 8.360 nan 0.000 0.459 81 S N -0.197 115.496 115.700 -0.011 0.000 2.775 81 S HA 0.628 5.102 4.470 0.006 0.000 0.277 81 S C -0.304 174.354 174.600 0.096 0.000 1.156 81 S CA -0.751 57.469 58.200 0.033 0.000 1.081 81 S CB 1.713 64.938 63.200 0.040 0.000 1.054 81 S HN 0.187 nan 8.310 nan 0.000 0.482 82 A N 3.848 126.726 122.820 0.097 0.000 2.498 82 A HA 0.570 4.894 4.320 0.006 0.000 0.239 82 A C 0.709 178.433 177.584 0.234 0.000 1.068 82 A CA -0.347 51.820 52.037 0.216 0.000 0.766 82 A CB 0.101 19.179 19.000 0.130 0.000 1.003 82 A HN 1.071 nan 8.150 nan 0.000 0.497 83 R N 1.712 122.390 120.500 0.296 0.000 2.795 83 R HA 0.571 4.915 4.340 0.006 0.000 0.275 83 R C -2.759 173.542 176.300 0.001 0.000 0.981 83 R CA -1.799 54.319 56.100 0.031 0.000 0.917 83 R CB 0.957 31.197 30.300 -0.101 0.000 1.202 83 R HN 0.292 nan 8.270 nan 0.000 0.469 84 P HA -0.240 nan 4.420 nan 0.000 0.218 84 P C 1.161 178.486 177.300 0.042 0.000 1.150 84 P CA 1.608 64.749 63.100 0.069 0.000 0.841 84 P CB 0.143 31.881 31.700 0.063 0.000 0.784 85 S N -1.818 113.841 115.700 -0.069 0.000 2.447 85 S HA -0.166 4.308 4.470 0.006 0.000 0.233 85 S C 1.593 176.173 174.600 -0.032 0.000 1.006 85 S CA 0.837 58.985 58.200 -0.087 0.000 0.957 85 S CB -0.933 62.164 63.200 -0.172 0.000 0.773 85 S HN 0.244 nan 8.310 nan 0.000 0.507 86 H N 0.837 119.986 119.070 0.131 0.000 2.556 86 H HA 0.165 4.725 4.556 0.006 0.000 0.268 86 H C 0.452 175.937 175.328 0.260 0.000 0.996 86 H CA 0.415 56.581 56.048 0.195 0.000 1.157 86 H CB -0.828 29.021 29.762 0.145 0.000 1.355 86 H HN 0.238 nan 8.280 nan 0.000 0.597 87 T N 2.403 117.125 114.554 0.281 0.000 2.793 87 T HA 0.253 4.607 4.350 0.006 0.000 0.289 87 T C 0.571 175.393 174.700 0.202 0.000 0.956 87 T CA 0.430 62.681 62.100 0.252 0.000 1.177 87 T CB 0.190 69.179 68.868 0.201 0.000 0.897 87 T HN 0.575 nan 8.240 nan 0.000 0.533 88 S N 2.872 118.697 115.700 0.207 0.000 2.647 88 S HA 0.268 4.741 4.470 0.006 0.000 0.276 88 S C -1.775 172.840 174.600 0.024 0.000 1.184 88 S CA -1.143 57.089 58.200 0.053 0.000 1.025 88 S CB 1.130 64.281 63.200 -0.080 0.000 1.238 88 S HN 0.600 nan 8.310 nan 0.000 0.472 89 Q N 0.062 119.800 119.800 -0.104 0.000 2.256 89 Q HA 0.584 4.928 4.340 0.006 0.000 0.257 89 Q C -2.020 173.867 176.000 -0.188 0.000 0.936 89 Q CA -0.601 55.169 55.803 -0.056 0.000 0.903 89 Q CB 0.971 29.689 28.738 -0.033 0.000 1.263 89 Q HN 0.637 nan 8.270 nan 0.000 0.440 90 Y N 3.579 123.975 120.300 0.160 0.000 2.328 90 Y HA 0.387 4.940 4.550 0.006 0.000 0.333 90 Y C -0.626 175.537 175.900 0.439 0.000 0.958 90 Y CA -0.558 57.731 58.100 0.315 0.000 1.167 90 Y CB 1.112 39.709 38.460 0.230 0.000 1.151 90 Y HN 0.457 nan 8.280 nan 0.000 0.470 91 L N 4.006 125.562 121.223 0.555 0.000 2.305 91 L HA 0.476 4.819 4.340 0.006 0.000 0.284 91 L C -0.395 176.659 176.870 0.308 0.000 1.013 91 L CA -0.597 54.491 54.840 0.412 0.000 0.819 91 L CB 1.286 43.571 42.059 0.375 0.000 1.227 91 L HN 0.668 nan 8.230 nan 0.000 0.417 92 c N 3.486 121.993 118.600 -0.156 0.000 2.405 92 c HA 0.912 5.486 4.570 0.006 0.000 0.365 92 c C 0.434 174.396 174.090 -0.214 0.000 1.233 92 c CA -0.242 55.723 56.329 -0.606 0.000 2.230 92 c CB 0.537 42.457 42.510 -0.984 0.000 2.443 92 c HN 0.930 nan 8.230 nan 0.000 0.556 93 A N 3.234 125.941 122.820 -0.188 0.000 2.556 93 A HA 0.913 5.236 4.320 0.006 0.000 0.294 93 A C -0.587 177.042 177.584 0.076 0.000 1.091 93 A CA -0.087 51.789 52.037 -0.268 0.000 0.704 93 A CB 1.623 20.052 19.000 -0.952 0.000 1.300 93 A HN 1.611 nan 8.150 nan 0.000 0.406 94 S N -0.174 115.603 115.700 0.128 0.000 2.595 94 S HA 0.894 5.368 4.470 0.006 0.000 0.281 94 S C -0.611 174.170 174.600 0.302 0.000 1.117 94 S CA 0.154 58.522 58.200 0.278 0.000 0.873 94 S CB 1.602 64.992 63.200 0.318 0.000 1.108 94 S HN 2.249 nan 8.310 nan 0.000 0.477 95 S N 0.321 116.124 115.700 0.172 0.000 2.536 95 S HA 0.890 5.364 4.470 0.006 0.000 0.271 95 S C -0.148 174.199 174.600 -0.422 0.000 1.134 95 S CA -0.423 57.742 58.200 -0.059 0.000 0.897 95 S CB 1.137 64.441 63.200 0.173 0.000 1.094 95 S HN 1.596 nan 8.310 nan 0.000 0.473 96 G N 0.618 108.957 108.800 -0.768 0.000 2.816 96 G HA2 0.623 4.587 3.960 0.006 0.000 0.288 96 G HA3 0.623 4.587 3.960 0.006 0.000 0.288 96 G C -1.473 173.065 174.900 -0.602 0.000 1.334 96 G CA -1.049 43.691 45.100 -0.600 0.000 0.978 96 G HN 0.767 nan 8.290 nan 0.000 0.493 97 L N 1.335 122.148 121.223 -0.683 0.000 2.456 97 L HA 0.340 4.684 4.340 0.006 0.000 0.277 97 L C 1.375 178.069 176.870 -0.293 0.000 1.124 97 L CA -0.172 54.241 54.840 -0.713 0.000 0.880 97 L CB 0.181 41.927 42.059 -0.522 0.000 1.192 97 L HN 0.565 nan 8.230 nan 0.000 0.463 98 R N 2.377 122.740 120.500 -0.228 0.000 1.177 98 R HA 0.306 4.650 4.340 0.006 0.000 0.084 98 R C -0.594 175.661 176.300 -0.076 0.000 1.117 98 R CA -0.372 55.680 56.100 -0.081 0.000 2.033 98 R CB 0.313 30.597 30.300 -0.027 0.000 0.945 98 R HN 0.619 nan 8.270 nan 0.000 0.717 99 D N -0.681 119.692 120.400 -0.044 0.000 2.414 99 D HA 0.392 5.036 4.640 0.006 0.000 0.241 99 D C -0.226 176.057 176.300 -0.029 0.000 1.008 99 D CA -0.258 53.722 54.000 -0.033 0.000 1.001 99 D CB 1.041 41.831 40.800 -0.016 0.000 1.277 99 D HN 0.351 nan 8.370 nan 0.000 0.538 100 R N -0.017 120.471 120.500 -0.020 0.000 3.953 100 R HA -0.153 4.190 4.340 0.006 0.000 0.340 100 R C 0.501 176.796 176.300 -0.008 0.000 1.195 100 R CA 0.673 56.766 56.100 -0.011 0.000 0.929 100 R CB -2.183 28.112 30.300 -0.008 0.000 1.402 100 R HN 0.876 nan 8.270 nan 0.000 0.540 101 G N 0.027 108.817 108.800 -0.016 0.000 2.291 101 G HA2 -0.205 3.759 3.960 0.006 0.000 0.271 101 G HA3 -0.205 3.759 3.960 0.006 0.000 0.271 101 G C -0.444 174.467 174.900 0.019 0.000 1.099 101 G CA -0.023 45.076 45.100 -0.001 0.000 0.919 101 G HN 0.089 nan 8.290 nan 0.000 0.496 102 L N -0.823 120.387 121.223 -0.023 0.000 2.370 102 L HA 0.817 5.161 4.340 0.006 0.000 0.266 102 L C 0.105 176.937 176.870 -0.063 0.000 1.002 102 L CA -1.671 53.174 54.840 0.009 0.000 0.818 102 L CB 1.527 43.578 42.059 -0.013 0.000 1.325 102 L HN 0.204 nan 8.230 nan 0.000 0.418 106 Q N 3.649 123.208 119.800 -0.402 0.000 2.279 106 Q HA 0.305 4.649 4.340 0.006 0.000 0.256 106 Q C -1.514 174.212 176.000 -0.457 0.000 0.937 106 Q CA -0.350 55.240 55.803 -0.356 0.000 0.933 106 Q CB 0.653 29.208 28.738 -0.304 0.000 1.189 106 Q HN 0.455 nan 8.270 nan 0.000 0.417 107 Y N 3.073 123.348 120.300 -0.041 0.000 2.335 107 Y HA 0.373 4.927 4.550 0.007 0.000 0.338 107 Y C -0.738 175.100 175.900 -0.104 0.000 0.977 107 Y CA -0.727 57.377 58.100 0.006 0.000 1.114 107 Y CB 1.046 39.534 38.460 0.046 0.000 1.182 107 Y HN 0.526 nan 8.280 nan 0.000 0.463 108 F N 1.409 121.401 119.950 0.070 0.000 2.399 108 F HA 0.573 5.104 4.527 0.006 0.000 0.334 108 F C 1.044 176.835 175.800 -0.016 0.000 1.097 108 F CA -0.546 57.452 58.000 -0.004 0.000 1.076 108 F CB 1.232 40.185 39.000 -0.078 0.000 1.162 108 F HN 0.602 nan 8.300 nan 0.000 0.495 109 G N 2.431 111.302 108.800 0.117 0.000 2.651 109 G HA2 0.279 4.242 3.960 0.006 0.000 0.260 109 G HA3 0.279 4.242 3.960 0.006 0.000 0.260 109 G C -1.986 172.947 174.900 0.054 0.000 1.216 109 G CA -1.076 44.044 45.100 0.033 0.000 0.913 109 G HN 0.465 nan 8.290 nan 0.000 0.535 110 P HA 0.130 nan 4.420 nan 0.000 0.226 110 P C 0.957 178.242 177.300 -0.025 0.000 1.153 110 P CA 1.417 64.508 63.100 -0.015 0.000 0.777 110 P CB 0.011 31.696 31.700 -0.025 0.000 0.794 111 G N -1.624 107.190 108.800 0.023 0.000 2.730 111 G HA2 -0.080 3.884 3.960 0.006 0.000 0.686 111 G HA3 -0.080 3.884 3.960 0.006 0.000 0.686 111 G C -0.768 174.128 174.900 -0.005 0.000 1.343 111 G CA -0.762 44.368 45.100 0.049 0.000 0.826 111 G HN 0.071 nan 8.290 nan 0.000 0.582 112 T N 0.761 115.359 114.554 0.073 0.000 2.812 112 T HA 0.589 4.943 4.350 0.006 0.000 0.282 112 T C 0.339 175.030 174.700 -0.015 0.000 0.990 112 T CA -0.568 61.524 62.100 -0.014 0.000 0.960 112 T CB 1.531 70.454 68.868 0.093 0.000 0.948 112 T HN 0.727 nan 8.240 nan 0.000 0.438 113 R N 2.961 123.320 120.500 -0.234 0.000 2.202 113 R HA 0.562 4.906 4.340 0.006 0.000 0.334 113 R C -1.092 175.175 176.300 -0.055 0.000 1.036 113 R CA -0.627 55.370 56.100 -0.172 0.000 0.878 113 R CB 0.126 30.205 30.300 -0.368 0.000 1.067 113 R HN 0.413 nan 8.270 nan 0.000 0.457 114 L N 3.658 124.985 121.223 0.174 0.000 2.313 114 L HA 0.527 4.871 4.340 0.006 0.000 0.283 114 L C -1.115 175.954 176.870 0.333 0.000 1.013 114 L CA 0.163 55.155 54.840 0.254 0.000 0.816 114 L CB 2.271 44.477 42.059 0.246 0.000 1.236 114 L HN 0.610 nan 8.230 nan 0.000 0.419 115 T N 4.518 119.293 114.554 0.368 0.000 2.792 115 T HA 0.559 4.913 4.350 0.006 0.000 0.280 115 T C -0.763 174.058 174.700 0.201 0.000 0.990 115 T CA -0.387 61.854 62.100 0.236 0.000 0.960 115 T CB 1.489 70.373 68.868 0.026 0.000 0.939 115 T HN 0.327 nan 8.240 nan 0.000 0.439 116 V N 3.520 123.558 119.914 0.206 0.000 2.347 116 V HA 0.508 4.631 4.120 0.006 0.000 0.280 116 V C 0.633 176.855 176.094 0.212 0.000 1.021 116 V CA -0.589 61.826 62.300 0.192 0.000 0.847 116 V CB 1.341 33.275 31.823 0.184 0.000 0.990 116 V HN 0.946 nan 8.190 nan 0.000 0.444 117 T N 2.489 117.180 114.554 0.229 0.000 2.943 117 T HA 0.284 4.638 4.350 0.006 0.000 0.284 117 T C 1.016 175.810 174.700 0.157 0.000 1.015 117 T CA -0.478 61.775 62.100 0.255 0.000 1.042 117 T CB 1.566 70.664 68.868 0.384 0.000 1.055 117 T HN 0.728 nan 8.240 nan 0.000 0.500 118 E N 1.139 121.406 120.200 0.112 0.000 2.072 118 E HA -0.010 4.344 4.350 0.006 0.000 0.191 118 E C 0.213 176.856 176.600 0.072 0.000 0.985 118 E CA 1.177 57.620 56.400 0.072 0.000 0.801 118 E CB 0.228 29.952 29.700 0.040 0.000 0.750 118 E HN 0.627 nan 8.360 nan 0.000 0.452 119 D N -1.266 119.184 120.400 0.083 0.000 2.947 119 D HA 0.115 4.759 4.640 0.006 0.000 0.224 119 D C 0.867 177.247 176.300 0.133 0.000 1.230 119 D CA -0.333 53.716 54.000 0.082 0.000 0.871 119 D CB 1.426 42.251 40.800 0.041 0.000 1.671 119 D HN -0.133 nan 8.370 nan 0.000 0.507 120 L N 2.746 124.066 121.223 0.163 0.000 2.353 120 L HA -0.144 4.200 4.340 0.006 0.000 0.220 120 L C 2.322 179.405 176.870 0.355 0.000 1.133 120 L CA 0.845 55.844 54.840 0.266 0.000 0.798 120 L CB -0.277 41.965 42.059 0.305 0.000 0.922 120 L HN 0.411 nan 8.230 nan 0.000 0.445 121 K N -0.952 119.561 120.400 0.188 0.000 2.504 121 K HA -0.095 4.229 4.320 0.006 0.000 0.195 121 K C 1.063 177.740 176.600 0.128 0.000 1.036 121 K CA 0.813 57.169 56.287 0.114 0.000 0.984 121 K CB -0.209 32.242 32.500 -0.080 0.000 0.788 121 K HN 0.250 nan 8.250 nan 0.000 0.488 122 N N 1.290 120.088 118.700 0.163 0.000 2.459 122 N HA -0.021 4.722 4.740 0.006 0.000 0.181 122 N C -0.046 175.678 175.510 0.358 0.000 1.046 122 N CA 0.373 53.531 53.050 0.179 0.000 0.904 122 N CB 0.037 38.493 38.487 -0.051 0.000 0.964 122 N HN -0.004 nan 8.380 nan 0.000 0.444 123 V N 1.963 122.061 119.914 0.307 0.000 2.470 123 V HA 0.176 4.300 4.120 0.006 0.000 0.276 123 V C -0.352 175.771 176.094 0.049 0.000 1.040 123 V CA 0.043 62.568 62.300 0.374 0.000 1.008 123 V CB -0.381 31.609 31.823 0.280 0.000 0.990 123 V HN -0.042 nan 8.190 nan 0.000 0.477 124 F N 6.361 126.488 119.950 0.295 0.000 2.556 124 F HA 0.558 5.089 4.527 0.006 0.000 0.314 124 F C -2.170 173.454 175.800 -0.294 0.000 1.106 124 F CA -2.294 55.745 58.000 0.066 0.000 0.911 124 F CB 2.738 41.788 39.000 0.085 0.000 1.190 124 F HN 0.318 nan 8.300 nan 0.000 0.448 125 P HA 0.194 nan 4.420 nan 0.000 0.274 125 P C -2.782 174.269 177.300 -0.415 0.000 1.246 125 P CA -1.643 60.822 63.100 -1.059 0.000 0.795 125 P CB 0.286 31.623 31.700 -0.604 0.000 1.006 126 P HA 0.194 nan 4.420 nan 0.000 0.275 126 P C -0.373 176.905 177.300 -0.037 0.000 1.228 126 P CA 0.109 63.195 63.100 -0.024 0.000 0.786 126 P CB 0.852 32.486 31.700 -0.111 0.000 0.927 127 E N 0.782 121.006 120.200 0.039 0.000 2.249 127 E HA 0.404 4.758 4.350 0.006 0.000 0.280 127 E C -0.662 175.958 176.600 0.032 0.000 1.016 127 E CA -0.920 55.492 56.400 0.019 0.000 0.830 127 E CB 1.494 31.213 29.700 0.032 0.000 1.081 127 E HN 0.197 nan 8.360 nan 0.000 0.395 128 V N 1.624 121.534 119.914 -0.006 0.000 2.588 128 V HA 0.663 4.787 4.120 0.006 0.000 0.304 128 V C -0.553 175.518 176.094 -0.039 0.000 1.042 128 V CA -0.692 61.597 62.300 -0.018 0.000 0.877 128 V CB 1.638 33.419 31.823 -0.071 0.000 0.996 128 V HN 0.772 nan 8.190 nan 0.000 0.425 129 A N 4.099 126.900 122.820 -0.031 0.000 2.422 129 A HA 0.879 5.203 4.320 0.006 0.000 0.302 129 A C -1.123 176.353 177.584 -0.180 0.000 1.041 129 A CA -0.554 51.384 52.037 -0.165 0.000 0.708 129 A CB 1.932 20.792 19.000 -0.233 0.000 1.257 129 A HN 0.618 nan 8.150 nan 0.000 0.414 130 V N 2.109 121.872 119.914 -0.252 0.000 2.472 130 V HA 0.548 4.672 4.120 0.006 0.000 0.290 130 V C -1.023 174.908 176.094 -0.272 0.000 1.037 130 V CA -0.138 62.111 62.300 -0.084 0.000 0.908 130 V CB 1.068 32.916 31.823 0.043 0.000 0.985 130 V HN 0.691 nan 8.190 nan 0.000 0.454 131 F N 2.212 122.215 119.950 0.088 0.000 2.467 131 F HA 0.483 5.014 4.527 0.007 0.000 0.336 131 F C 0.622 176.400 175.800 -0.037 0.000 1.123 131 F CA -0.671 57.350 58.000 0.036 0.000 0.964 131 F CB 1.326 40.340 39.000 0.023 0.000 1.136 131 F HN 0.455 nan 8.300 nan 0.000 0.447 132 E N 3.545 123.786 120.200 0.069 0.000 2.373 132 E HA 0.260 4.614 4.350 0.006 0.000 0.263 132 E C -2.259 174.174 176.600 -0.279 0.000 1.073 132 E CA -1.784 54.514 56.400 -0.170 0.000 0.894 132 E CB 0.415 30.119 29.700 0.007 0.000 1.008 132 E HN 0.269 nan 8.360 nan 0.000 0.420 133 P HA -0.040 nan 4.420 nan 0.000 0.269 133 P C -0.696 176.447 177.300 -0.263 0.000 1.209 133 P CA -0.055 62.744 63.100 -0.502 0.000 0.776 133 P CB 0.688 31.892 31.700 -0.827 0.000 0.876 134 S N 1.362 116.967 115.700 -0.159 0.000 2.531 134 S HA 0.025 4.499 4.470 0.006 0.000 0.279 134 S C 1.330 175.901 174.600 -0.048 0.000 1.305 134 S CA -0.254 57.902 58.200 -0.073 0.000 1.058 134 S CB 0.357 63.522 63.200 -0.058 0.000 0.899 134 S HN 0.399 nan 8.310 nan 0.000 0.493 135 E N 4.638 124.837 120.200 -0.001 0.000 2.150 135 E HA -0.024 4.329 4.350 0.006 0.000 0.193 135 E C 1.946 178.564 176.600 0.030 0.000 0.985 135 E CA 1.718 58.138 56.400 0.033 0.000 0.814 135 E CB -0.578 29.156 29.700 0.057 0.000 0.752 135 E HN 0.785 nan 8.360 nan 0.000 0.466 136 A N 0.710 123.538 122.820 0.013 0.000 1.933 136 A HA -0.211 4.113 4.320 0.006 0.000 0.218 136 A C 2.210 179.815 177.584 0.035 0.000 1.175 136 A CA 1.700 53.745 52.037 0.012 0.000 0.628 136 A CB -0.611 18.376 19.000 -0.021 0.000 0.814 136 A HN 0.427 nan 8.150 nan 0.000 0.444 137 E N -0.075 120.132 120.200 0.013 0.000 2.051 137 E HA -0.179 4.175 4.350 0.006 0.000 0.192 137 E C 1.919 178.549 176.600 0.050 0.000 0.991 137 E CA 1.338 57.757 56.400 0.031 0.000 0.799 137 E CB -0.237 29.448 29.700 -0.025 0.000 0.748 137 E HN 0.649 nan 8.360 nan 0.000 0.449 138 I N 1.278 121.864 120.570 0.026 0.000 2.127 138 I HA -0.317 3.857 4.170 0.006 0.000 0.241 138 I C 2.783 178.939 176.117 0.064 0.000 1.075 138 I CA 1.672 62.999 61.300 0.045 0.000 1.334 138 I CB -0.389 37.651 38.000 0.067 0.000 1.040 138 I HN 0.219 nan 8.210 nan 0.000 0.405 139 S N -0.764 114.982 115.700 0.075 0.000 2.428 139 S HA -0.251 4.223 4.470 0.006 0.000 0.230 139 S C 1.961 176.618 174.600 0.094 0.000 1.014 139 S CA 1.213 59.459 58.200 0.077 0.000 0.957 139 S CB -0.546 62.697 63.200 0.073 0.000 0.784 139 S HN 0.543 nan 8.310 nan 0.000 0.499 140 H N 1.870 120.944 119.070 0.005 0.000 2.403 140 H HA 0.099 4.659 4.556 0.006 0.000 0.298 140 H C 2.108 177.436 175.328 -0.001 0.000 1.059 140 H CA 2.012 58.060 56.048 0.001 0.000 1.363 140 H CB -0.034 29.725 29.762 -0.006 0.000 1.410 140 H HN 0.637 nan 8.280 nan 0.000 0.528 141 T N -4.227 110.317 114.554 -0.018 0.000 2.975 141 T HA 0.137 4.491 4.350 0.006 0.000 0.261 141 T C 0.667 175.347 174.700 -0.033 0.000 0.984 141 T CA 0.339 62.397 62.100 -0.070 0.000 0.911 141 T CB 0.374 69.236 68.868 -0.009 0.000 1.127 141 T HN 0.147 nan 8.240 nan 0.000 0.514 142 Q N 0.311 120.111 119.800 0.001 0.000 2.452 142 Q HA -0.127 4.217 4.340 0.006 0.000 0.248 142 Q C -0.558 175.460 176.000 0.030 0.000 0.874 142 Q CA 1.188 57.004 55.803 0.022 0.000 1.208 142 Q CB -1.859 26.887 28.738 0.014 0.000 1.569 142 Q HN 0.740 nan 8.270 nan 0.000 0.579 143 K N -1.085 119.324 120.400 0.014 0.000 2.350 143 K HA 0.877 5.201 4.320 0.006 0.000 0.241 143 K C -0.944 175.641 176.600 -0.025 0.000 0.994 143 K CA -0.371 55.918 56.287 0.002 0.000 0.839 143 K CB 2.040 34.527 32.500 -0.022 0.000 1.244 143 K HN 0.043 nan 8.250 nan 0.000 0.443 144 A N 1.235 124.019 122.820 -0.060 0.000 2.411 144 A HA 0.404 4.728 4.320 0.006 0.000 0.285 144 A C -0.997 176.436 177.584 -0.253 0.000 1.129 144 A CA -0.660 51.270 52.037 -0.177 0.000 0.736 144 A CB 0.958 19.837 19.000 -0.202 0.000 1.186 144 A HN 0.528 nan 8.150 nan 0.000 0.445 145 T N 3.607 118.006 114.554 -0.259 0.000 2.733 145 T HA 0.508 4.862 4.350 0.006 0.000 0.294 145 T C -0.086 174.425 174.700 -0.314 0.000 0.956 145 T CA -0.003 61.941 62.100 -0.260 0.000 0.987 145 T CB 0.190 68.957 68.868 -0.168 0.000 0.920 145 T HN 0.399 nan 8.240 nan 0.000 0.470 146 L N 3.544 124.547 121.223 -0.367 0.000 2.357 146 L HA 0.611 4.955 4.340 0.006 0.000 0.273 146 L C 0.002 176.857 176.870 -0.026 0.000 1.080 146 L CA -0.561 54.128 54.840 -0.251 0.000 0.803 146 L CB 1.179 43.054 42.059 -0.306 0.000 1.174 146 L HN 0.341 nan 8.230 nan 0.000 0.443 147 V N 0.992 121.022 119.914 0.194 0.000 2.628 147 V HA 0.458 4.582 4.120 0.006 0.000 0.306 147 V C -0.729 175.670 176.094 0.509 0.000 1.045 147 V CA -0.681 61.810 62.300 0.319 0.000 0.905 147 V CB 1.988 33.904 31.823 0.155 0.000 0.997 147 V HN 0.907 nan 8.190 nan 0.000 0.436 148 c N 6.567 125.456 118.600 0.481 0.000 2.408 148 c HA 0.812 5.386 4.570 0.006 0.000 0.321 148 c C -1.117 173.109 174.090 0.226 0.000 1.245 148 c CA -0.512 55.971 56.329 0.257 0.000 1.523 148 c CB 0.408 42.847 42.510 -0.117 0.000 2.178 148 c HN 0.725 nan 8.230 nan 0.000 0.488 149 L N 5.479 126.851 121.223 0.248 0.000 2.325 149 L HA 0.717 5.061 4.340 0.006 0.000 0.281 149 L C 0.372 177.344 176.870 0.170 0.000 1.004 149 L CA -0.138 54.835 54.840 0.221 0.000 0.823 149 L CB 1.300 43.534 42.059 0.292 0.000 1.236 149 L HN 0.891 nan 8.230 nan 0.000 0.415 150 A N 2.399 125.331 122.820 0.186 0.000 2.271 150 A HA 0.845 5.168 4.320 0.006 0.000 0.317 150 A C -0.134 177.679 177.584 0.382 0.000 1.245 150 A CA -0.291 51.879 52.037 0.222 0.000 0.857 150 A CB 0.574 19.658 19.000 0.140 0.000 1.175 150 A HN 0.699 nan 8.150 nan 0.000 0.512 151 T N -1.224 113.511 114.554 0.302 0.000 2.906 151 T HA 0.661 5.015 4.350 0.006 0.000 0.295 151 T C 0.645 175.435 174.700 0.151 0.000 1.061 151 T CA -0.049 62.162 62.100 0.186 0.000 1.000 151 T CB 1.429 70.355 68.868 0.097 0.000 1.103 151 T HN 2.324 nan 8.240 nan 0.000 0.486 152 G N 1.304 110.100 108.800 -0.006 0.000 2.176 152 G HA2 -0.173 3.790 3.960 0.006 0.000 0.252 152 G HA3 -0.173 3.790 3.960 0.006 0.000 0.252 152 G C -0.174 174.757 174.900 0.051 0.000 1.024 152 G CA 0.300 45.364 45.100 -0.060 0.000 0.755 152 G HN 1.353 nan 8.290 nan 0.000 0.507 153 F N -1.106 118.913 119.950 0.114 0.000 2.422 153 F HA 0.846 5.378 4.527 0.007 0.000 0.333 153 F C -0.286 175.782 175.800 0.447 0.000 1.095 153 F CA -2.434 55.678 58.000 0.186 0.000 1.038 153 F CB 1.263 40.320 39.000 0.095 0.000 1.156 153 F HN 0.158 nan 8.300 nan 0.000 0.483 154 Y N 4.331 124.967 120.300 0.561 0.000 2.442 154 Y HA 0.469 5.023 4.550 0.007 0.000 0.330 154 Y C -2.874 173.367 175.900 0.569 0.000 1.100 154 Y CA -2.340 56.080 58.100 0.534 0.000 1.034 154 Y CB 2.459 41.139 38.460 0.365 0.000 1.285 154 Y HN 0.540 nan 8.280 nan 0.000 0.440 155 P HA 0.056 nan 4.420 nan 0.000 0.279 155 P C -0.531 176.691 177.300 -0.130 0.000 1.282 155 P CA -0.027 62.622 63.100 -0.752 0.000 0.788 155 P CB 0.931 31.975 31.700 -1.095 0.000 1.139 156 D N -0.368 119.830 120.400 -0.336 0.000 2.941 156 D HA -0.022 4.622 4.640 0.006 0.000 0.236 156 D C -0.636 175.757 176.300 0.154 0.000 1.147 156 D CA 0.227 54.128 54.000 -0.165 0.000 0.975 156 D CB -1.317 39.066 40.800 -0.695 0.000 1.162 156 D HN 0.167 nan 8.370 nan 0.000 0.444 157 H N -0.332 118.716 119.070 -0.037 0.000 2.645 157 H HA 0.463 5.023 4.556 0.006 0.000 0.257 157 H C -0.673 174.462 175.328 -0.321 0.000 1.269 157 H CA -0.628 55.254 56.048 -0.276 0.000 1.409 157 H CB 0.397 29.927 29.762 -0.387 0.000 1.434 157 H HN -0.110 nan 8.280 nan 0.000 0.505 158 V N 2.498 122.341 119.914 -0.118 0.000 2.851 158 V HA 0.271 4.395 4.120 0.006 0.000 0.307 158 V C -0.726 175.342 176.094 -0.044 0.000 1.129 158 V CA -0.751 61.461 62.300 -0.148 0.000 0.932 158 V CB 3.071 34.612 31.823 -0.470 0.000 1.024 158 V HN 0.616 nan 8.190 nan 0.000 0.426 159 E N 4.390 124.591 120.200 0.002 0.000 2.216 159 E HA 0.494 4.848 4.350 0.006 0.000 0.260 159 E C -1.117 175.491 176.600 0.013 0.000 0.880 159 E CA -0.498 55.943 56.400 0.068 0.000 0.765 159 E CB 2.779 32.591 29.700 0.187 0.000 1.174 159 E HN 0.508 nan 8.360 nan 0.000 0.417 160 L N 2.939 124.165 121.223 0.006 0.000 2.295 160 L HA 0.502 4.845 4.340 0.006 0.000 0.285 160 L C -0.682 176.188 176.870 0.001 0.000 1.035 160 L CA -0.098 54.721 54.840 -0.034 0.000 0.806 160 L CB 0.848 42.878 42.059 -0.048 0.000 1.214 160 L HN 0.620 nan 8.230 nan 0.000 0.426 161 S N 2.042 117.733 115.700 -0.015 0.000 2.595 161 S HA 0.606 5.080 4.470 0.006 0.000 0.281 161 S C -1.505 173.064 174.600 -0.052 0.000 1.117 161 S CA -0.844 57.360 58.200 0.005 0.000 0.873 161 S CB 1.055 64.300 63.200 0.074 0.000 1.108 161 S HN 0.566 nan 8.310 nan 0.000 0.477 162 W N 0.461 121.706 121.300 -0.092 0.000 2.551 162 W HA 0.687 5.350 4.660 0.005 0.000 0.330 162 W C -1.354 175.043 176.519 -0.204 0.000 1.063 162 W CA -0.118 57.217 57.345 -0.018 0.000 1.222 162 W CB 1.237 30.672 29.460 -0.042 0.000 1.349 162 W HN 0.665 nan 8.180 nan 0.000 0.536 163 W N 2.735 124.140 121.300 0.175 0.000 2.739 163 W HA 0.623 5.286 4.660 0.004 0.000 0.331 163 W C -1.267 175.274 176.519 0.036 0.000 1.049 163 W CA -1.009 56.371 57.345 0.059 0.000 1.234 163 W CB 1.227 30.677 29.460 -0.017 0.000 1.404 163 W HN -0.162 nan 8.180 nan 0.000 0.477 164 V N 4.369 124.385 119.914 0.171 0.000 2.443 164 V HA 0.257 4.381 4.120 0.006 0.000 0.293 164 V C -0.126 175.983 176.094 0.025 0.000 1.021 164 V CA -1.286 61.033 62.300 0.032 0.000 0.848 164 V CB 1.396 33.275 31.823 0.092 0.000 0.998 164 V HN 0.699 nan 8.190 nan 0.000 0.424 165 N N 3.899 122.561 118.700 -0.063 0.000 2.721 165 N HA -0.220 4.524 4.740 0.006 0.000 0.249 165 N C 1.206 176.777 175.510 0.103 0.000 1.072 165 N CA 1.665 54.722 53.050 0.011 0.000 0.710 165 N CB -1.115 37.380 38.487 0.013 0.000 0.993 165 N HN 1.592 nan 8.380 nan 0.000 0.547 166 G N -1.637 107.266 108.800 0.171 0.000 2.179 166 G HA2 -0.356 3.608 3.960 0.006 0.000 0.260 166 G HA3 -0.356 3.608 3.960 0.006 0.000 0.260 166 G C -0.010 175.144 174.900 0.422 0.000 0.977 166 G CA 0.814 46.068 45.100 0.257 0.000 0.641 166 G HN 0.524 nan 8.290 nan 0.000 0.533 167 K N 0.732 121.310 120.400 0.297 0.000 2.206 167 K HA 0.456 4.780 4.320 0.006 0.000 0.264 167 K C 0.087 176.599 176.600 -0.147 0.000 0.967 167 K CA -0.648 55.724 56.287 0.142 0.000 0.844 167 K CB 1.835 34.365 32.500 0.051 0.000 1.099 167 K HN 0.300 nan 8.250 nan 0.000 0.441 168 E N 2.572 122.304 120.200 -0.779 0.000 2.415 168 E HA 0.067 4.421 4.350 0.006 0.000 0.263 168 E C -0.672 175.590 176.600 -0.563 0.000 0.995 168 E CA -0.444 55.229 56.400 -1.212 0.000 0.915 168 E CB 0.672 29.450 29.700 -1.536 0.000 0.951 168 E HN 0.360 nan 8.360 nan 0.000 0.449 169 V N 2.492 122.107 119.914 -0.498 0.000 2.715 169 V HA 0.405 4.529 4.120 0.006 0.000 0.310 169 V C 0.110 175.931 176.094 -0.455 0.000 1.054 169 V CA -0.452 61.669 62.300 -0.298 0.000 0.928 169 V CB 1.788 33.529 31.823 -0.137 0.000 1.007 169 V HN 0.847 nan 8.190 nan 0.000 0.437 170 H N 1.165 120.184 119.070 -0.085 0.000 2.926 170 H HA 0.248 4.807 4.556 0.006 0.000 0.249 170 H C 1.369 176.660 175.328 -0.061 0.000 0.963 170 H CA 0.680 56.694 56.048 -0.056 0.000 1.158 170 H CB 0.947 30.677 29.762 -0.054 0.000 1.445 170 H HN 0.724 nan 8.280 nan 0.000 0.452 171 S N 0.353 116.076 115.700 0.038 0.000 2.549 171 S HA 0.275 4.748 4.470 0.006 0.000 0.286 171 S C 1.426 175.978 174.600 -0.080 0.000 1.314 171 S CA 0.901 59.086 58.200 -0.025 0.000 1.062 171 S CB 0.270 63.445 63.200 -0.042 0.000 0.865 171 S HN 0.756 nan 8.310 nan 0.000 0.498 172 G N 2.533 111.282 108.800 -0.085 0.000 2.159 172 G HA2 -0.203 3.761 3.960 0.006 0.000 0.256 172 G HA3 -0.203 3.761 3.960 0.006 0.000 0.256 172 G C -0.013 174.783 174.900 -0.172 0.000 0.977 172 G CA 0.158 45.181 45.100 -0.129 0.000 0.652 172 G HN 1.117 nan 8.290 nan 0.000 0.531 173 V N -0.021 119.819 119.914 -0.123 0.000 2.483 173 V HA 0.709 4.833 4.120 0.006 0.000 0.295 173 V C 0.258 176.345 176.094 -0.012 0.000 1.035 173 V CA -0.451 61.784 62.300 -0.108 0.000 0.896 173 V CB 1.849 33.652 31.823 -0.033 0.000 0.986 173 V HN 0.553 nan 8.190 nan 0.000 0.447 174 C N 3.731 123.043 119.300 0.021 0.000 2.481 174 C HA 0.732 5.196 4.460 0.006 0.000 0.324 174 C C 0.127 175.188 174.990 0.119 0.000 1.170 174 C CA -0.066 58.988 59.018 0.061 0.000 1.361 174 C CB 1.150 28.909 27.740 0.031 0.000 1.977 174 C HN 0.976 nan 8.230 nan 0.000 0.459 175 T N 4.579 119.209 114.554 0.126 0.000 2.829 175 T HA 0.342 4.695 4.350 0.006 0.000 0.280 175 T C -0.743 174.020 174.700 0.106 0.000 0.999 175 T CA -0.292 61.893 62.100 0.142 0.000 0.983 175 T CB 1.019 69.978 68.868 0.152 0.000 0.968 175 T HN 0.676 nan 8.240 nan 0.000 0.446 176 D N 4.131 124.595 120.400 0.106 0.000 2.525 176 D HA 0.036 4.680 4.640 0.006 0.000 0.235 176 D C -1.328 175.023 176.300 0.085 0.000 1.137 176 D CA -1.225 52.828 54.000 0.089 0.000 0.868 176 D CB 0.780 41.638 40.800 0.097 0.000 1.180 176 D HN 0.237 nan 8.370 nan 0.000 0.465 177 P HA -0.085 nan 4.420 nan 0.000 0.217 177 P C 0.227 177.566 177.300 0.066 0.000 1.150 177 P CA 1.172 64.307 63.100 0.059 0.000 0.832 177 P CB 0.468 32.194 31.700 0.042 0.000 0.787 178 Q N -0.939 118.905 119.800 0.073 0.000 2.375 178 Q HA 0.418 4.762 4.340 0.006 0.000 0.271 178 Q C -2.673 173.391 176.000 0.107 0.000 1.074 178 Q CA -2.212 53.638 55.803 0.079 0.000 0.808 178 Q CB 1.835 30.614 28.738 0.069 0.000 1.327 178 Q HN -0.002 nan 8.270 nan 0.000 0.441 179 P HA 0.214 nan 4.420 nan 0.000 0.276 179 P C -0.642 176.769 177.300 0.185 0.000 1.244 179 P CA -0.667 62.537 63.100 0.173 0.000 0.801 179 P CB 0.556 32.369 31.700 0.189 0.000 1.006 180 L N 1.818 123.137 121.223 0.160 0.000 2.397 180 L HA 0.207 4.551 4.340 0.006 0.000 0.271 180 L C 0.905 177.854 176.870 0.132 0.000 1.148 180 L CA 0.261 55.173 54.840 0.120 0.000 0.825 180 L CB -0.267 41.825 42.059 0.054 0.000 1.117 180 L HN 0.241 nan 8.230 nan 0.000 0.456 181 K N 3.216 123.646 120.400 0.050 0.000 2.297 181 K HA 0.104 4.428 4.320 0.006 0.000 0.286 181 K C 0.732 177.242 176.600 -0.150 0.000 1.053 181 K CA -0.483 55.705 56.287 -0.165 0.000 0.940 181 K CB 1.067 33.480 32.500 -0.145 0.000 1.019 181 K HN 0.479 nan 8.250 nan 0.000 0.475 182 E N 2.134 122.205 120.200 -0.215 0.000 2.110 182 E HA -0.195 4.158 4.350 0.006 0.000 0.193 182 E C -0.049 176.475 176.600 -0.128 0.000 0.988 182 E CA 1.415 57.723 56.400 -0.153 0.000 0.804 182 E CB 0.183 29.779 29.700 -0.173 0.000 0.745 182 E HN 0.556 nan 8.360 nan 0.000 0.458 183 Q N 0.214 119.923 119.800 -0.152 0.000 2.674 183 Q HA 0.187 4.531 4.340 0.006 0.000 0.249 183 Q C -2.164 173.775 176.000 -0.101 0.000 1.011 183 Q CA -1.576 54.158 55.803 -0.114 0.000 0.734 183 Q CB 1.749 30.416 28.738 -0.119 0.000 1.201 183 Q HN -0.061 nan 8.270 nan 0.000 0.498 184 P HA -0.177 nan 4.420 nan 0.000 0.220 184 P C 0.764 178.044 177.300 -0.032 0.000 1.144 184 P CA 1.044 64.118 63.100 -0.043 0.000 0.800 184 P CB 0.326 32.012 31.700 -0.024 0.000 0.772 185 A N -2.021 120.777 122.820 -0.038 0.000 2.278 185 A HA 0.197 4.521 4.320 0.006 0.000 0.212 185 A C 0.551 178.115 177.584 -0.033 0.000 1.213 185 A CA 0.156 52.176 52.037 -0.028 0.000 0.840 185 A CB -0.746 18.238 19.000 -0.026 0.000 0.866 185 A HN 0.162 nan 8.150 nan 0.000 0.489 186 L N -0.764 120.430 121.223 -0.049 0.000 2.365 186 L HA 0.464 4.808 4.340 0.006 0.000 0.273 186 L C 0.557 177.398 176.870 -0.047 0.000 1.000 186 L CA -0.514 54.292 54.840 -0.056 0.000 0.819 186 L CB 1.339 43.346 42.059 -0.085 0.000 1.284 186 L HN 0.100 nan 8.230 nan 0.000 0.418 187 N N 1.061 119.747 118.700 -0.024 0.000 2.142 187 N HA -0.092 4.652 4.740 0.006 0.000 0.186 187 N C -0.189 175.342 175.510 0.035 0.000 1.023 187 N CA 1.282 54.344 53.050 0.020 0.000 0.852 187 N CB 0.156 38.663 38.487 0.033 0.000 0.998 187 N HN 0.614 nan 8.380 nan 0.000 0.424 188 D N -0.105 120.246 120.400 -0.082 0.000 2.722 188 D HA 0.056 4.700 4.640 0.006 0.000 0.239 188 D C -0.191 175.857 176.300 -0.419 0.000 1.249 188 D CA -0.058 53.754 54.000 -0.313 0.000 0.830 188 D CB -0.100 40.408 40.800 -0.486 0.000 1.025 188 D HN -0.045 nan 8.370 nan 0.000 0.486 189 S N 0.468 116.023 115.700 -0.240 0.000 2.558 189 S HA 0.049 4.523 4.470 0.006 0.000 0.291 189 S C 0.740 175.100 174.600 -0.401 0.000 1.306 189 S CA -0.230 57.786 58.200 -0.307 0.000 1.056 189 S CB 0.711 63.727 63.200 -0.307 0.000 0.836 189 S HN 0.139 nan 8.310 nan 0.000 0.504 190 R N 1.751 122.044 120.500 -0.344 0.000 2.583 190 R HA 0.366 4.710 4.340 0.006 0.000 0.268 190 R C -0.921 175.055 176.300 -0.539 0.000 1.101 190 R CA -0.209 55.728 56.100 -0.271 0.000 1.180 190 R CB 0.415 30.596 30.300 -0.200 0.000 1.128 190 R HN 0.663 nan 8.270 nan 0.000 0.568 191 Y N -1.113 118.931 120.300 -0.427 0.000 2.562 191 Y HA 0.596 5.150 4.550 0.007 0.000 0.343 191 Y C -0.042 175.372 175.900 -0.809 0.000 1.025 191 Y CA -0.898 56.810 58.100 -0.653 0.000 1.082 191 Y CB 2.160 40.091 38.460 -0.882 0.000 1.264 191 Y HN 0.610 nan 8.280 nan 0.000 0.478 192 A N 1.740 124.420 122.820 -0.235 0.000 2.401 192 A HA 0.829 5.153 4.320 0.006 0.000 0.310 192 A C -2.180 175.514 177.584 0.183 0.000 1.075 192 A CA -0.651 51.378 52.037 -0.014 0.000 0.746 192 A CB 1.581 20.595 19.000 0.023 0.000 1.277 192 A HN 0.634 nan 8.150 nan 0.000 0.425 193 L N 0.910 122.344 121.223 0.353 0.000 2.401 193 L HA 0.782 5.126 4.340 0.006 0.000 0.266 193 L C -0.212 176.784 176.870 0.209 0.000 0.991 193 L CA 0.074 55.094 54.840 0.300 0.000 0.818 193 L CB 2.243 44.529 42.059 0.378 0.000 1.321 193 L HN 0.687 nan 8.230 nan 0.000 0.413 194 S N 2.011 117.807 115.700 0.160 0.000 2.532 194 S HA 0.878 5.352 4.470 0.006 0.000 0.301 194 S C -1.035 173.663 174.600 0.164 0.000 1.083 194 S CA -0.317 57.971 58.200 0.145 0.000 1.025 194 S CB 1.362 64.625 63.200 0.104 0.000 1.056 194 S HN 0.789 nan 8.310 nan 0.000 0.494 195 S N 1.724 117.554 115.700 0.217 0.000 2.564 195 S HA 0.732 5.206 4.470 0.006 0.000 0.274 195 S C -1.681 173.156 174.600 0.395 0.000 1.124 195 S CA -0.784 57.607 58.200 0.318 0.000 0.869 195 S CB 1.046 64.497 63.200 0.418 0.000 1.105 195 S HN 0.739 nan 8.310 nan 0.000 0.472 196 R N 1.352 122.018 120.500 0.276 0.000 2.621 196 R HA 0.677 5.021 4.340 0.006 0.000 0.292 196 R C -1.567 174.556 176.300 -0.295 0.000 0.969 196 R CA -0.661 55.464 56.100 0.041 0.000 0.887 196 R CB 1.799 32.090 30.300 -0.016 0.000 1.180 196 R HN 0.446 nan 8.270 nan 0.000 0.450 197 L N 2.076 122.879 121.223 -0.700 0.000 2.349 197 L HA 0.542 4.886 4.340 0.006 0.000 0.278 197 L C -0.940 175.623 176.870 -0.511 0.000 0.996 197 L CA -0.353 53.952 54.840 -0.892 0.000 0.825 197 L CB 1.425 42.457 42.059 -1.711 0.000 1.243 197 L HN 0.561 nan 8.230 nan 0.000 0.412 198 R N 4.418 124.720 120.500 -0.329 0.000 2.338 198 R HA 0.813 5.156 4.340 0.006 0.000 0.317 198 R C -1.054 175.146 176.300 -0.168 0.000 0.968 198 R CA -0.514 55.454 56.100 -0.221 0.000 0.849 198 R CB 1.418 31.625 30.300 -0.154 0.000 1.128 198 R HN 0.663 nan 8.270 nan 0.000 0.448 199 V N 0.519 120.368 119.914 -0.109 0.000 3.156 199 V HA 0.658 4.782 4.120 0.006 0.000 0.311 199 V C -0.224 175.893 176.094 0.037 0.000 1.208 199 V CA -0.897 61.389 62.300 -0.024 0.000 1.063 199 V CB 1.726 33.639 31.823 0.150 0.000 1.098 199 V HN 0.876 nan 8.190 nan 0.000 0.452 200 S N 0.795 116.550 115.700 0.091 0.000 2.585 200 S HA 0.578 5.052 4.470 0.006 0.000 0.273 200 S C 1.332 176.061 174.600 0.215 0.000 1.339 200 S CA 0.114 58.388 58.200 0.123 0.000 1.028 200 S CB 1.114 64.387 63.200 0.121 0.000 0.906 200 S HN 2.014 nan 8.310 nan 0.000 0.528 201 A N 2.318 125.236 122.820 0.164 0.000 1.940 201 A HA -0.082 4.242 4.320 0.006 0.000 0.219 201 A C 2.417 180.147 177.584 0.243 0.000 1.176 201 A CA 2.210 54.368 52.037 0.202 0.000 0.631 201 A CB -1.976 17.106 19.000 0.135 0.000 0.814 201 A HN 1.203 nan 8.150 nan 0.000 0.446 202 T N -3.757 110.919 114.554 0.203 0.000 2.904 202 T HA -0.093 4.261 4.350 0.006 0.000 0.267 202 T C 1.711 176.542 174.700 0.219 0.000 1.059 202 T CA 1.291 63.497 62.100 0.176 0.000 1.137 202 T CB -0.488 68.464 68.868 0.140 0.000 0.879 202 T HN 0.320 nan 8.240 nan 0.000 0.467 203 F N 0.699 120.743 119.950 0.158 0.000 2.113 203 F HA 0.071 4.601 4.527 0.005 0.000 0.297 203 F C 2.396 178.391 175.800 0.324 0.000 1.103 203 F CA 1.200 59.325 58.000 0.208 0.000 1.248 203 F CB -0.249 38.880 39.000 0.216 0.000 0.999 203 F HN 0.241 nan 8.300 nan 0.000 0.475 204 W N 1.336 122.810 121.300 0.290 0.000 2.338 204 W HA -0.239 4.425 4.660 0.007 0.000 0.304 204 W C 1.661 178.256 176.519 0.126 0.000 1.212 204 W CA 1.675 59.118 57.345 0.164 0.000 1.264 204 W CB -0.565 28.901 29.460 0.011 0.000 1.142 204 W HN 0.152 nan 8.180 nan 0.000 0.512 205 Q N 0.273 120.059 119.800 -0.024 0.000 2.515 205 Q HA -0.114 4.230 4.340 0.006 0.000 0.212 205 Q C 0.448 176.355 176.000 -0.155 0.000 0.970 205 Q CA 0.276 55.999 55.803 -0.134 0.000 0.941 205 Q CB -0.353 28.411 28.738 0.044 0.000 0.998 205 Q HN 0.006 nan 8.270 nan 0.000 0.518 206 N N 1.396 120.000 118.700 -0.159 0.000 2.401 206 N HA 0.035 4.779 4.740 0.006 0.000 0.255 206 N C -1.981 173.421 175.510 -0.179 0.000 1.110 206 N CA -2.005 50.949 53.050 -0.160 0.000 0.949 206 N CB 1.109 39.478 38.487 -0.197 0.000 1.110 206 N HN -0.064 nan 8.380 nan 0.000 0.490 207 P HA -0.034 nan 4.420 nan 0.000 0.234 207 P C 0.622 177.947 177.300 0.042 0.000 1.167 207 P CA 0.598 63.652 63.100 -0.076 0.000 0.763 207 P CB 0.474 32.118 31.700 -0.092 0.000 0.835 208 R N -0.757 119.747 120.500 0.007 0.000 2.240 208 R HA 0.107 4.451 4.340 0.006 0.000 0.203 208 R C 0.470 176.839 176.300 0.116 0.000 1.011 208 R CA 0.207 56.360 56.100 0.087 0.000 1.007 208 R CB -0.781 29.522 30.300 0.005 0.000 0.911 208 R HN 0.255 nan 8.270 nan 0.000 0.468 209 N N 1.928 120.571 118.700 -0.096 0.000 2.470 209 N HA -0.019 4.725 4.740 0.006 0.000 0.268 209 N C -0.621 174.623 175.510 -0.444 0.000 1.136 209 N CA 0.183 52.993 53.050 -0.401 0.000 0.961 209 N CB 0.615 38.636 38.487 -0.777 0.000 1.067 209 N HN 0.120 nan 8.380 nan 0.000 0.468 210 H N 2.023 120.588 119.070 -0.842 0.000 2.481 210 H HA 0.466 5.026 4.556 0.006 0.000 0.333 210 H C -1.368 173.470 175.328 -0.816 0.000 1.066 210 H CA -0.642 54.755 56.048 -1.085 0.000 1.209 210 H CB 0.218 29.093 29.762 -1.478 0.000 1.445 210 H HN 0.310 nan 8.280 nan 0.000 0.488 211 F N 4.186 123.814 119.950 -0.536 0.000 2.493 211 F HA 0.476 5.009 4.527 0.009 0.000 0.329 211 F C 0.070 175.723 175.800 -0.246 0.000 1.126 211 F CA -0.819 57.088 58.000 -0.155 0.000 0.937 211 F CB 1.659 40.777 39.000 0.196 0.000 1.146 211 F HN 0.424 nan 8.300 nan 0.000 0.442 212 R N 2.498 123.043 120.500 0.076 0.000 2.538 212 R HA 0.622 4.966 4.340 0.006 0.000 0.292 212 R C -1.823 174.478 176.300 0.001 0.000 1.008 212 R CA -0.440 55.637 56.100 -0.037 0.000 0.896 212 R CB 1.540 31.733 30.300 -0.180 0.000 1.187 212 R HN 0.891 nan 8.270 nan 0.000 0.440 213 c N 4.244 122.679 118.600 -0.276 0.000 2.307 213 c HA 0.433 5.007 4.570 0.006 0.000 0.340 213 c C -0.413 173.491 174.090 -0.311 0.000 1.275 213 c CA -0.146 55.806 56.329 -0.628 0.000 1.811 213 c CB 0.851 42.784 42.510 -0.961 0.000 2.372 213 c HN 0.904 nan 8.230 nan 0.000 0.531 214 Q N 4.506 124.178 119.800 -0.214 0.000 2.340 214 Q HA 0.676 5.020 4.340 0.006 0.000 0.268 214 Q C -1.786 174.145 176.000 -0.115 0.000 1.031 214 Q CA -0.476 55.250 55.803 -0.128 0.000 0.804 214 Q CB 1.864 30.559 28.738 -0.070 0.000 1.286 214 Q HN 0.664 nan 8.270 nan 0.000 0.448 215 V N 4.026 123.862 119.914 -0.129 0.000 2.376 215 V HA 0.196 4.320 4.120 0.006 0.000 0.287 215 V C -0.511 175.508 176.094 -0.125 0.000 1.015 215 V CA -0.741 61.480 62.300 -0.132 0.000 0.834 215 V CB 1.431 33.151 31.823 -0.172 0.000 1.001 215 V HN 0.776 nan 8.190 nan 0.000 0.428 216 Q N 4.139 123.868 119.800 -0.120 0.000 2.295 216 Q HA 0.405 4.749 4.340 0.006 0.000 0.259 216 Q C -1.258 174.581 176.000 -0.269 0.000 0.976 216 Q CA 0.139 55.811 55.803 -0.218 0.000 0.923 216 Q CB 0.938 29.546 28.738 -0.217 0.000 1.185 216 Q HN 0.593 nan 8.270 nan 0.000 0.410 217 F N 4.848 124.515 119.950 -0.472 0.000 2.482 217 F HA 0.490 5.020 4.527 0.006 0.000 0.331 217 F C -1.737 173.772 175.800 -0.486 0.000 1.115 217 F CA -0.925 56.844 58.000 -0.385 0.000 0.955 217 F CB 0.957 39.811 39.000 -0.244 0.000 1.136 217 F HN 0.545 nan 8.300 nan 0.000 0.452 218 Y N 5.031 124.776 120.300 -0.925 0.000 2.342 218 Y HA 0.624 5.178 4.550 0.006 0.000 0.338 218 Y C 0.580 175.874 175.900 -1.009 0.000 0.965 218 Y CA -0.197 57.463 58.100 -0.733 0.000 1.159 218 Y CB 1.448 39.574 38.460 -0.557 0.000 1.157 218 Y HN 0.795 nan 8.280 nan 0.000 0.486 219 G N 1.739 110.208 108.800 -0.552 0.000 3.340 219 G HA2 0.436 4.400 3.960 0.006 0.000 0.176 219 G HA3 0.436 4.400 3.960 0.006 0.000 0.176 219 G C -1.170 173.679 174.900 -0.085 0.000 1.103 219 G CA -0.747 44.135 45.100 -0.363 0.000 0.779 219 G HN 0.249 nan 8.290 nan 0.000 0.673 220 L N 1.402 122.602 121.223 -0.038 0.000 2.452 220 L HA 0.446 4.790 4.340 0.006 0.000 0.267 220 L C 1.251 178.109 176.870 -0.019 0.000 1.188 220 L CA -0.281 54.546 54.840 -0.022 0.000 0.821 220 L CB 1.257 43.272 42.059 -0.073 0.000 1.102 220 L HN 0.625 nan 8.230 nan 0.000 0.470 221 S N 0.588 116.292 115.700 0.007 0.000 2.713 221 S HA 0.355 4.829 4.470 0.006 0.000 0.283 221 S C 0.685 175.290 174.600 0.007 0.000 1.161 221 S CA -0.639 57.568 58.200 0.011 0.000 0.999 221 S CB 0.806 64.023 63.200 0.028 0.000 1.039 221 S HN 0.575 nan 8.310 nan 0.000 0.548 222 E N 0.323 120.527 120.200 0.008 0.000 2.409 222 E HA -0.038 4.316 4.350 0.006 0.000 0.198 222 E C 0.965 177.579 176.600 0.024 0.000 1.024 222 E CA 0.456 56.862 56.400 0.010 0.000 0.861 222 E CB -0.139 29.566 29.700 0.008 0.000 0.788 222 E HN 0.485 nan 8.360 nan 0.000 0.521 223 N N 0.568 119.285 118.700 0.028 0.000 2.415 223 N HA -0.041 4.702 4.740 0.006 0.000 0.176 223 N C -0.276 175.263 175.510 0.048 0.000 1.042 223 N CA 0.416 53.486 53.050 0.034 0.000 0.902 223 N CB 0.316 38.820 38.487 0.028 0.000 0.986 223 N HN 0.113 nan 8.380 nan 0.000 0.447 224 D N 1.078 121.512 120.400 0.057 0.000 2.372 224 D HA -0.012 4.632 4.640 0.006 0.000 0.243 224 D C 0.186 176.560 176.300 0.123 0.000 1.121 224 D CA 0.253 54.305 54.000 0.087 0.000 0.898 224 D CB 1.284 42.139 40.800 0.091 0.000 1.202 224 D HN 0.170 nan 8.370 nan 0.000 0.428 225 E N 1.206 121.491 120.200 0.143 0.000 2.343 225 E HA 0.211 4.565 4.350 0.006 0.000 0.269 225 E C -1.038 175.742 176.600 0.299 0.000 1.047 225 E CA -0.623 55.874 56.400 0.162 0.000 0.874 225 E CB 1.278 31.036 29.700 0.097 0.000 1.033 225 E HN 0.433 nan 8.360 nan 0.000 0.409 226 W N 4.547 125.849 121.300 0.004 0.000 2.934 226 W HA 0.115 4.779 4.660 0.007 0.000 0.333 226 W C -0.548 175.969 176.519 -0.004 0.000 1.035 226 W CA -0.491 56.853 57.345 -0.002 0.000 1.256 226 W CB 1.671 31.128 29.460 -0.004 0.000 1.306 226 W HN 0.696 nan 8.180 nan 0.000 0.430 227 T N -0.400 113.866 114.554 -0.480 0.000 3.054 227 T HA 0.137 4.491 4.350 0.006 0.000 0.255 227 T C 0.478 174.886 174.700 -0.487 0.000 1.035 227 T CA 0.051 61.937 62.100 -0.357 0.000 0.941 227 T CB 0.500 69.228 68.868 -0.233 0.000 1.026 227 T HN 0.272 nan 8.240 nan 0.000 0.533 228 Q N 1.802 121.014 119.800 -0.979 0.000 2.368 228 Q HA 0.233 4.577 4.340 0.006 0.000 0.237 228 Q C 0.390 176.272 176.000 -0.196 0.000 0.987 228 Q CA -0.182 55.243 55.803 -0.629 0.000 0.896 228 Q CB 0.938 29.181 28.738 -0.824 0.000 1.241 228 Q HN 0.226 nan 8.270 nan 0.000 0.485 229 D N 0.877 121.244 120.400 -0.055 0.000 2.149 229 D HA -0.072 4.571 4.640 0.006 0.000 0.201 229 D C 0.503 176.885 176.300 0.136 0.000 0.972 229 D CA 0.716 54.742 54.000 0.043 0.000 0.835 229 D CB 0.206 41.020 40.800 0.024 0.000 0.966 229 D HN 0.483 nan 8.370 nan 0.000 0.476 230 R N 1.011 121.617 120.500 0.175 0.000 2.811 230 R HA 0.317 4.661 4.340 0.006 0.000 0.265 230 R C 0.247 176.729 176.300 0.304 0.000 1.026 230 R CA -0.271 55.962 56.100 0.221 0.000 1.142 230 R CB 0.202 30.637 30.300 0.226 0.000 1.027 230 R HN -0.141 nan 8.270 nan 0.000 0.465 231 A N 1.762 124.670 122.820 0.146 0.000 2.540 231 A HA 0.008 4.332 4.320 0.006 0.000 0.239 231 A C 0.169 177.655 177.584 -0.162 0.000 1.061 231 A CA -0.157 51.901 52.037 0.036 0.000 0.758 231 A CB 0.091 19.081 19.000 -0.016 0.000 0.991 231 A HN 0.750 nan 8.150 nan 0.000 0.502 232 K N 3.681 123.846 120.400 -0.393 0.000 2.436 232 K HA 0.116 4.439 4.320 0.006 0.000 0.282 232 K C -2.054 174.146 176.600 -0.667 0.000 1.044 232 K CA -1.143 54.516 56.287 -1.047 0.000 1.028 232 K CB 0.415 32.513 32.500 -0.669 0.000 0.919 232 K HN 0.435 nan 8.250 nan 0.000 0.474 233 P HA -0.013 nan 4.420 nan 0.000 0.235 233 P C -0.050 177.196 177.300 -0.090 0.000 1.765 233 P CA -0.290 62.627 63.100 -0.305 0.000 1.034 233 P CB -0.296 31.245 31.700 -0.264 0.000 1.984 234 V N -0.206 119.643 119.914 -0.109 0.000 3.319 234 V HA 0.284 4.408 4.120 0.006 0.000 0.303 234 V C 0.642 176.765 176.094 0.047 0.000 1.094 234 V CA -0.235 62.035 62.300 -0.050 0.000 1.106 234 V CB -0.542 31.237 31.823 -0.073 0.000 1.099 234 V HN 0.168 nan 8.190 nan 0.000 0.476 235 T N 4.151 118.687 114.554 -0.029 0.000 2.902 235 T HA 0.413 4.767 4.350 0.006 0.000 0.301 235 T C -0.043 174.617 174.700 -0.066 0.000 1.012 235 T CA 0.386 62.428 62.100 -0.097 0.000 1.151 235 T CB -0.233 68.563 68.868 -0.121 0.000 0.946 235 T HN 1.088 nan 8.240 nan 0.000 0.542 236 Q N 1.924 121.680 119.800 -0.072 0.000 2.647 236 Q HA 0.458 4.802 4.340 0.006 0.000 0.283 236 Q C -1.869 174.075 176.000 -0.095 0.000 0.943 236 Q CA -0.953 54.811 55.803 -0.064 0.000 0.813 236 Q CB 0.898 29.625 28.738 -0.019 0.000 1.477 236 Q HN 0.518 nan 8.270 nan 0.000 0.393 237 I N 1.925 122.431 120.570 -0.107 0.000 2.315 237 I HA 0.399 4.573 4.170 0.006 0.000 0.291 237 I C -0.679 175.376 176.117 -0.103 0.000 1.006 237 I CA -1.058 60.172 61.300 -0.118 0.000 1.265 237 I CB 1.733 39.652 38.000 -0.134 0.000 1.387 237 I HN 0.392 nan 8.210 nan 0.000 0.475 238 V N 5.491 125.341 119.914 -0.107 0.000 2.417 238 V HA 0.455 4.579 4.120 0.006 0.000 0.291 238 V C -0.041 175.985 176.094 -0.113 0.000 1.024 238 V CA -0.310 61.928 62.300 -0.103 0.000 0.861 238 V CB 1.574 33.334 31.823 -0.106 0.000 0.985 238 V HN 0.763 nan 8.190 nan 0.000 0.436 239 S N 2.512 118.150 115.700 -0.104 0.000 2.632 239 S HA 0.960 5.433 4.470 0.006 0.000 0.289 239 S C -0.710 173.837 174.600 -0.089 0.000 1.115 239 S CA 0.053 58.183 58.200 -0.116 0.000 0.889 239 S CB 1.950 65.072 63.200 -0.130 0.000 1.116 239 S HN 1.257 nan 8.310 nan 0.000 0.486 240 A N 1.877 124.638 122.820 -0.098 0.000 2.549 240 A HA 0.788 5.112 4.320 0.006 0.000 0.297 240 A C -1.155 176.405 177.584 -0.039 0.000 1.061 240 A CA -0.688 51.312 52.037 -0.061 0.000 0.690 240 A CB 1.452 20.403 19.000 -0.082 0.000 1.287 240 A HN 0.851 nan 8.150 nan 0.000 0.402 241 E N 0.547 120.766 120.200 0.032 0.000 2.416 241 E HA 0.839 5.193 4.350 0.006 0.000 0.273 241 E C -0.816 175.884 176.600 0.168 0.000 0.935 241 E CA -0.848 55.597 56.400 0.075 0.000 0.784 241 E CB 2.274 32.069 29.700 0.159 0.000 1.301 241 E HN 1.535 nan 8.360 nan 0.000 0.454 242 A N 1.145 124.090 122.820 0.209 0.000 2.594 242 A HA 0.621 4.944 4.320 0.006 0.000 0.295 242 A C -2.149 175.660 177.584 0.376 0.000 1.071 242 A CA -0.875 51.389 52.037 0.378 0.000 0.685 242 A CB 0.829 20.112 19.000 0.471 0.000 1.285 242 A HN 0.598 nan 8.150 nan 0.000 0.405 243 W N 0.486 121.998 121.300 0.352 0.000 2.647 243 W HA 0.587 5.249 4.660 0.004 0.000 0.353 243 W C 0.923 177.371 176.519 -0.118 0.000 1.080 243 W CA 0.167 57.642 57.345 0.216 0.000 1.208 243 W CB 1.352 30.862 29.460 0.084 0.000 1.396 243 W HN 1.095 nan 8.180 nan 0.000 0.573 244 G N 1.322 110.100 108.800 -0.036 0.000 2.559 244 G HA2 0.277 4.241 3.960 0.006 0.000 0.235 244 G HA3 0.277 4.241 3.960 0.006 0.000 0.235 244 G C -0.872 173.612 174.900 -0.694 0.000 1.266 244 G CA -0.436 44.204 45.100 -0.766 0.000 0.847 244 G HN 0.448 nan 8.290 nan 0.000 0.583 245 R N 1.114 121.010 120.500 -1.007 0.000 2.388 245 R HA 0.512 4.856 4.340 0.006 0.000 0.314 245 R C 0.905 177.086 176.300 -0.198 0.000 0.959 245 R CA -0.021 55.872 56.100 -0.345 0.000 0.851 245 R CB 1.028 31.344 30.300 0.025 0.000 1.168 245 R HN 0.484 nan 8.270 nan 0.000 0.472 246 A N 3.422 126.177 122.820 -0.109 0.000 2.248 246 A HA 0.052 4.376 4.320 0.006 0.000 0.210 246 A C 0.309 177.897 177.584 0.008 0.000 1.174 246 A CA 0.952 52.957 52.037 -0.052 0.000 0.750 246 A CB -0.885 18.087 19.000 -0.046 0.000 0.780 246 A HN 0.984 nan 8.150 nan 0.000 0.478 247 D N 0.000 120.425 120.400 0.041 0.000 6.856 247 D HA 0.000 4.644 4.640 0.006 0.000 0.175 247 D CA 0.000 54.042 54.000 0.071 0.000 0.868 247 D CB 0.000 40.852 40.800 0.087 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683