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 2eyt_1_D 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 0.000 175.906 176.300 -0.656 0.000 2.045 3 D CA 0.000 53.730 54.000 -0.450 0.000 0.868 3 D CB 0.000 40.555 40.800 -0.408 0.000 0.688 4 I N 0.986 121.108 120.570 -0.746 0.000 2.582 4 I HA 0.555 4.726 4.170 0.001 0.000 0.292 4 I C -1.482 174.234 176.117 -0.668 0.000 1.066 4 I CA -0.524 60.416 61.300 -0.600 0.000 1.053 4 I CB 1.097 38.948 38.000 -0.249 0.000 1.241 4 I HN 0.372 nan 8.210 nan 0.000 0.421 5 Y N 5.131 125.410 120.300 -0.036 0.000 2.462 5 Y HA 0.584 5.134 4.550 0.001 0.000 0.346 5 Y C -0.560 175.342 175.900 0.003 0.000 0.976 5 Y CA -0.742 57.351 58.100 -0.012 0.000 1.044 5 Y CB 1.931 40.386 38.460 -0.009 0.000 1.230 5 Y HN 0.390 nan 8.280 nan 0.000 0.455 6 Q N 1.871 121.777 119.800 0.177 0.000 2.323 6 Q HA 0.602 4.943 4.340 0.001 0.000 0.271 6 Q C -1.248 174.827 176.000 0.124 0.000 1.048 6 Q CA -0.924 54.963 55.803 0.141 0.000 0.792 6 Q CB 2.857 31.660 28.738 0.108 0.000 1.280 6 Q HN 0.804 nan 8.270 nan 0.000 0.441 7 T N -0.973 113.657 114.554 0.127 0.000 2.909 7 T HA 0.665 5.016 4.350 0.001 0.000 0.299 7 T C -2.771 171.978 174.700 0.082 0.000 1.073 7 T CA -1.992 60.159 62.100 0.086 0.000 0.999 7 T CB 1.883 70.796 68.868 0.075 0.000 1.098 7 T HN 0.247 nan 8.240 nan 0.000 0.477 8 P HA 0.365 nan 4.420 nan 0.000 0.276 8 P C 0.552 177.836 177.300 -0.027 0.000 1.244 8 P CA -0.651 62.469 63.100 0.034 0.000 0.801 8 P CB 1.089 32.818 31.700 0.048 0.000 1.006 9 R N 0.331 120.778 120.500 -0.089 0.000 2.096 9 R HA -0.035 4.306 4.340 0.001 0.000 0.235 9 R C 0.243 176.172 176.300 -0.618 0.000 1.127 9 R CA 1.515 57.416 56.100 -0.331 0.000 0.968 9 R CB -0.643 29.445 30.300 -0.353 0.000 0.861 9 R HN 0.598 nan 8.270 nan 0.000 0.440 10 Y N -0.915 119.243 120.300 -0.236 0.000 2.421 10 Y HA 0.488 5.039 4.550 0.001 0.000 0.339 10 Y C -0.364 175.522 175.900 -0.022 0.000 0.996 10 Y CA -0.656 57.298 58.100 -0.244 0.000 1.046 10 Y CB 2.260 40.455 38.460 -0.442 0.000 1.226 10 Y HN -0.202 nan 8.280 nan 0.000 0.445 11 L N 4.076 125.438 121.223 0.231 0.000 2.439 11 L HA 0.613 4.954 4.340 0.001 0.000 0.270 11 L C -1.605 175.432 176.870 0.278 0.000 0.972 11 L CA -0.918 54.049 54.840 0.212 0.000 0.836 11 L CB 1.863 43.984 42.059 0.103 0.000 1.255 11 L HN 0.513 nan 8.230 nan 0.000 0.404 12 V N 6.497 126.502 119.914 0.152 0.000 2.435 12 V HA 0.614 4.734 4.120 0.001 0.000 0.290 12 V C -0.636 175.503 176.094 0.075 0.000 1.030 12 V CA -0.242 62.090 62.300 0.054 0.000 0.881 12 V CB 1.879 33.647 31.823 -0.092 0.000 0.983 12 V HN 0.661 nan 8.190 nan 0.000 0.445 13 I N 4.491 125.114 120.570 0.089 0.000 2.894 13 I HA 0.746 4.916 4.170 0.001 0.000 0.302 13 I C 0.548 176.723 176.117 0.096 0.000 1.188 13 I CA -0.447 60.900 61.300 0.078 0.000 1.014 13 I CB 2.199 40.227 38.000 0.047 0.000 1.242 13 I HN 0.734 nan 8.210 nan 0.000 0.430 14 G N 2.592 111.445 108.800 0.088 0.000 2.527 14 G HA2 0.252 4.212 3.960 0.001 0.000 0.248 14 G HA3 0.252 4.212 3.960 0.001 0.000 0.248 14 G C -0.163 174.783 174.900 0.076 0.000 1.231 14 G CA -0.121 45.033 45.100 0.091 0.000 0.838 14 G HN 0.568 nan 8.290 nan 0.000 0.570 15 T N -0.182 114.422 114.554 0.083 0.000 2.946 15 T HA 0.380 4.730 4.350 0.001 0.000 0.311 15 T C 1.699 176.432 174.700 0.055 0.000 1.063 15 T CA 1.993 64.141 62.100 0.080 0.000 1.139 15 T CB 0.088 69.004 68.868 0.081 0.000 0.994 15 T HN 1.888 nan 8.240 nan 0.000 0.547 16 G N 3.578 112.408 108.800 0.050 0.000 2.284 16 G HA2 -0.225 3.735 3.960 0.001 0.000 0.247 16 G HA3 -0.225 3.735 3.960 0.001 0.000 0.247 16 G C 0.331 175.236 174.900 0.009 0.000 1.012 16 G CA 0.488 45.606 45.100 0.030 0.000 0.618 16 G HN 0.757 nan 8.290 nan 0.000 0.521 17 K N 0.725 121.129 120.400 0.006 0.000 2.180 17 K HA 0.432 4.752 4.320 0.001 0.000 0.251 17 K C 0.625 177.201 176.600 -0.040 0.000 1.014 17 K CA -0.247 56.035 56.287 -0.009 0.000 0.913 17 K CB 0.576 33.078 32.500 0.003 0.000 1.008 17 K HN 0.215 nan 8.250 nan 0.000 0.490 18 K N 1.917 122.289 120.400 -0.047 0.000 2.249 18 K HA 0.232 4.552 4.320 0.001 0.000 0.280 18 K C -0.913 175.628 176.600 -0.098 0.000 1.033 18 K CA -0.240 56.001 56.287 -0.077 0.000 0.946 18 K CB 0.478 32.939 32.500 -0.065 0.000 1.005 18 K HN 0.388 nan 8.250 nan 0.000 0.469 19 I N 3.295 123.774 120.570 -0.151 0.000 2.439 19 I HA 0.169 4.339 4.170 0.001 0.000 0.283 19 I C -0.784 175.209 176.117 -0.208 0.000 1.023 19 I CA -0.536 60.657 61.300 -0.179 0.000 1.100 19 I CB 2.177 40.027 38.000 -0.250 0.000 1.238 19 I HN 0.504 nan 8.210 nan 0.000 0.445 20 T N 7.158 121.617 114.554 -0.158 0.000 2.786 20 T HA 0.577 4.927 4.350 0.001 0.000 0.283 20 T C -0.273 174.347 174.700 -0.134 0.000 0.992 20 T CA -0.482 61.524 62.100 -0.158 0.000 0.954 20 T CB 1.028 69.837 68.868 -0.100 0.000 0.934 20 T HN 0.262 nan 8.240 nan 0.000 0.440 21 L N 3.254 124.368 121.223 -0.182 0.000 2.305 21 L HA 0.483 4.823 4.340 0.001 0.000 0.284 21 L C 0.197 177.139 176.870 0.120 0.000 1.013 21 L CA -1.111 53.690 54.840 -0.065 0.000 0.819 21 L CB 1.230 43.178 42.059 -0.184 0.000 1.227 21 L HN 0.428 nan 8.230 nan 0.000 0.417 22 E N 1.873 122.178 120.200 0.175 0.000 2.331 22 E HA 0.241 4.592 4.350 0.001 0.000 0.272 22 E C -0.748 176.041 176.600 0.316 0.000 1.036 22 E CA -0.195 56.343 56.400 0.230 0.000 0.864 22 E CB 2.074 31.875 29.700 0.168 0.000 1.035 22 E HN 0.525 nan 8.360 nan 0.000 0.408 23 c N 2.336 121.122 118.600 0.310 0.000 2.551 23 c HA 0.611 5.181 4.570 0.001 0.000 0.332 23 c C -0.943 173.241 174.090 0.156 0.000 1.139 23 c CA -0.288 56.146 56.329 0.176 0.000 1.328 23 c CB 0.293 42.793 42.510 -0.017 0.000 1.903 23 c HN 0.623 nan 8.230 nan 0.000 0.459 24 S N 5.425 121.193 115.700 0.113 0.000 2.557 24 S HA 0.606 5.076 4.470 0.001 0.000 0.291 24 S C -1.301 173.312 174.600 0.021 0.000 1.116 24 S CA -0.467 57.754 58.200 0.035 0.000 0.992 24 S CB 1.639 64.863 63.200 0.041 0.000 1.028 24 S HN 0.923 nan 8.310 nan 0.000 0.484 25 Q N 1.549 121.304 119.800 -0.076 0.000 2.337 25 Q HA 0.449 4.789 4.340 0.001 0.000 0.266 25 Q C -0.818 175.100 176.000 -0.138 0.000 1.023 25 Q CA -0.505 55.214 55.803 -0.141 0.000 0.829 25 Q CB 1.721 30.366 28.738 -0.156 0.000 1.306 25 Q HN 0.577 nan 8.270 nan 0.000 0.449 26 T N 3.666 118.136 114.554 -0.140 0.000 3.069 26 T HA 0.205 4.555 4.350 0.001 0.000 0.252 26 T C 1.162 175.761 174.700 -0.168 0.000 1.053 26 T CA 0.132 62.175 62.100 -0.096 0.000 0.964 26 T CB 0.045 68.917 68.868 0.007 0.000 1.005 26 T HN 0.594 nan 8.240 nan 0.000 0.532 27 M N 0.544 119.955 119.600 -0.315 0.000 2.563 27 M HA 0.264 4.745 4.480 0.001 0.000 0.231 27 M C 1.632 177.745 176.300 -0.311 0.000 1.136 27 M CA 0.106 55.163 55.300 -0.405 0.000 1.026 27 M CB 0.100 32.251 32.600 -0.749 0.000 1.597 27 M HN 0.299 nan 8.290 nan 0.000 0.495 28 G N 0.811 109.495 108.800 -0.195 0.000 2.179 28 G HA2 -0.258 3.702 3.960 0.001 0.000 0.257 28 G HA3 -0.258 3.702 3.960 0.001 0.000 0.257 28 G C -0.258 174.678 174.900 0.060 0.000 1.010 28 G CA -0.056 45.013 45.100 -0.052 0.000 0.736 28 G HN 0.640 nan 8.290 nan 0.000 0.513 29 H N -0.063 119.007 119.070 -0.000 0.000 2.790 29 H HA 0.223 4.779 4.556 0.001 0.000 0.358 29 H C 0.982 176.309 175.328 -0.001 0.000 1.103 29 H CA -0.303 55.764 56.048 0.031 0.000 1.426 29 H CB 0.958 30.748 29.762 0.047 0.000 1.424 29 H HN 0.137 nan 8.280 nan 0.000 0.599 30 D N 1.815 122.304 120.400 0.148 0.000 2.146 30 D HA -0.066 4.574 4.640 0.001 0.000 0.209 30 D C 0.560 176.822 176.300 -0.064 0.000 0.973 30 D CA 0.980 55.002 54.000 0.037 0.000 0.860 30 D CB 0.176 41.007 40.800 0.052 0.000 1.015 30 D HN 0.378 nan 8.370 nan 0.000 0.465 31 K N 0.741 121.090 120.400 -0.084 0.000 2.339 31 K HA 0.258 4.578 4.320 0.001 0.000 0.286 31 K C -0.371 176.017 176.600 -0.354 0.000 1.050 31 K CA 0.157 56.284 56.287 -0.267 0.000 0.956 31 K CB 0.471 32.805 32.500 -0.277 0.000 0.990 31 K HN -0.046 nan 8.250 nan 0.000 0.475 32 M N 3.511 122.751 119.600 -0.600 0.000 2.690 32 M HA 0.425 4.906 4.480 0.001 0.000 0.302 32 M C -1.385 174.580 176.300 -0.557 0.000 1.234 32 M CA -0.969 54.021 55.300 -0.517 0.000 0.853 32 M CB 1.897 34.138 32.600 -0.598 0.000 1.748 32 M HN 0.445 nan 8.290 nan 0.000 0.469 33 Y N -1.065 119.222 120.300 -0.021 0.000 2.562 33 Y HA 0.531 5.082 4.550 0.001 0.000 0.345 33 Y C -1.553 174.343 175.900 -0.007 0.000 1.045 33 Y CA -0.866 57.244 58.100 0.017 0.000 1.028 33 Y CB 1.594 39.945 38.460 -0.181 0.000 1.297 33 Y HN 0.649 nan 8.280 nan 0.000 0.463 34 W N 1.794 123.167 121.300 0.122 0.000 2.739 34 W HA 0.653 5.313 4.660 0.000 0.000 0.331 34 W C -1.641 174.813 176.519 -0.108 0.000 1.049 34 W CA -0.645 56.753 57.345 0.089 0.000 1.234 34 W CB 1.548 31.072 29.460 0.108 0.000 1.404 34 W HN 0.371 nan 8.180 nan 0.000 0.477 35 Y N 1.689 122.335 120.300 0.576 0.000 2.446 35 Y HA 0.372 4.922 4.550 0.001 0.000 0.345 35 Y C -0.035 176.064 175.900 0.331 0.000 0.984 35 Y CA -1.205 57.131 58.100 0.393 0.000 1.058 35 Y CB 2.157 40.800 38.460 0.306 0.000 1.220 35 Y HN 0.269 nan 8.280 nan 0.000 0.455 36 Q N 3.016 123.020 119.800 0.341 0.000 2.316 36 Q HA 0.421 4.761 4.340 0.001 0.000 0.264 36 Q C -1.483 174.546 176.000 0.048 0.000 0.987 36 Q CA -0.805 55.004 55.803 0.010 0.000 0.852 36 Q CB 1.762 30.470 28.738 -0.050 0.000 1.287 36 Q HN 0.801 nan 8.270 nan 0.000 0.448 37 Q N 3.288 123.040 119.800 -0.081 0.000 2.285 37 Q HA 0.284 4.624 4.340 0.001 0.000 0.269 37 Q C -1.540 174.424 176.000 -0.060 0.000 1.030 37 Q CA -0.754 55.026 55.803 -0.040 0.000 0.788 37 Q CB 1.653 30.358 28.738 -0.055 0.000 1.266 37 Q HN 0.616 nan 8.270 nan 0.000 0.438 38 D N 5.300 125.694 120.400 -0.010 0.000 2.304 38 D HA 0.237 4.878 4.640 0.001 0.000 0.250 38 D C -2.324 173.970 176.300 -0.009 0.000 1.107 38 D CA -1.419 52.581 54.000 0.000 0.000 0.885 38 D CB 1.221 42.042 40.800 0.035 0.000 1.192 38 D HN 0.338 nan 8.370 nan 0.000 0.436 39 P HA -0.046 nan 4.420 nan 0.000 0.248 39 P C 0.888 178.184 177.300 -0.006 0.000 1.127 39 P CA 0.969 64.068 63.100 -0.002 0.000 0.801 39 P CB -0.023 31.689 31.700 0.020 0.000 0.732 40 G N 1.978 110.763 108.800 -0.025 0.000 2.179 40 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 40 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 40 G C 0.231 175.110 174.900 -0.035 0.000 0.977 40 G CA -0.083 45.000 45.100 -0.028 0.000 0.641 40 G HN 0.390 nan 8.290 nan 0.000 0.533 41 M N 0.779 120.357 119.600 -0.037 0.000 2.679 41 M HA 0.434 4.915 4.480 0.001 0.000 0.287 41 M C 0.992 177.230 176.300 -0.103 0.000 1.202 41 M CA -0.862 54.412 55.300 -0.043 0.000 0.911 41 M CB 0.502 33.104 32.600 0.003 0.000 1.556 41 M HN 0.442 nan 8.290 nan 0.000 0.511 42 E N 0.626 120.732 120.200 -0.156 0.000 2.409 42 E HA 0.307 4.657 4.350 0.001 0.000 0.257 42 E C -1.073 175.306 176.600 -0.369 0.000 1.150 42 E CA -0.353 55.885 56.400 -0.270 0.000 0.942 42 E CB 0.433 29.946 29.700 -0.311 0.000 0.979 42 E HN 0.471 nan 8.360 nan 0.000 0.447 43 L N 2.431 123.465 121.223 -0.316 0.000 2.278 43 L HA 0.173 4.514 4.340 0.001 0.000 0.287 43 L C 0.041 176.831 176.870 -0.132 0.000 1.072 43 L CA -0.354 54.361 54.840 -0.208 0.000 0.819 43 L CB 0.286 42.175 42.059 -0.283 0.000 1.176 43 L HN 0.403 nan 8.230 nan 0.000 0.435 44 H N 4.886 124.074 119.070 0.197 0.000 2.488 44 H HA 0.208 4.764 4.556 0.001 0.000 0.322 44 H C -0.325 175.203 175.328 0.333 0.000 1.078 44 H CA -0.693 55.483 56.048 0.213 0.000 1.260 44 H CB 2.383 32.213 29.762 0.115 0.000 1.425 44 H HN 0.365 nan 8.280 nan 0.000 0.471 45 L N 5.871 127.334 121.223 0.399 0.000 2.369 45 L HA 0.068 4.409 4.340 0.001 0.000 0.279 45 L C 0.933 177.867 176.870 0.106 0.000 1.108 45 L CA 0.227 55.155 54.840 0.147 0.000 0.852 45 L CB -0.055 42.078 42.059 0.122 0.000 1.169 45 L HN 0.722 nan 8.230 nan 0.000 0.452 46 I N 2.037 122.643 120.570 0.060 0.000 3.616 46 I HA 0.226 4.397 4.170 0.001 0.000 0.296 46 I C 0.338 176.219 176.117 -0.393 0.000 1.226 46 I CA -0.084 61.159 61.300 -0.095 0.000 1.394 46 I CB 0.220 38.203 38.000 -0.029 0.000 1.171 46 I HN 0.503 nan 8.210 nan 0.000 0.442 47 H N 0.361 119.536 119.070 0.173 0.000 2.996 47 H HA 0.493 5.049 4.556 0.001 0.000 0.368 47 H C -1.693 173.826 175.328 0.319 0.000 1.185 47 H CA -0.595 55.559 56.048 0.177 0.000 1.160 47 H CB 2.200 32.028 29.762 0.110 0.000 1.820 47 H HN 0.188 nan 8.280 nan 0.000 0.547 48 Y N -0.794 119.641 120.300 0.225 0.000 2.705 48 Y HA 0.700 5.250 4.550 0.000 0.000 0.332 48 Y C -0.792 175.038 175.900 -0.118 0.000 1.157 48 Y CA -1.075 57.028 58.100 0.004 0.000 1.091 48 Y CB 1.886 40.179 38.460 -0.278 0.000 1.301 48 Y HN 0.504 nan 8.280 nan 0.000 0.488 49 S N -0.419 115.053 115.700 -0.380 0.000 2.562 49 S HA 0.336 4.806 4.470 0.001 0.000 0.274 49 S C -1.177 173.122 174.600 -0.501 0.000 1.160 49 S CA -0.688 57.202 58.200 -0.517 0.000 0.933 49 S CB 0.371 63.145 63.200 -0.710 0.000 1.100 49 S HN 0.742 nan 8.310 nan 0.000 0.468 50 Y N 3.484 123.687 120.300 -0.162 0.000 2.516 50 Y HA 0.378 4.929 4.550 0.001 0.000 0.291 50 Y C 1.855 177.667 175.900 -0.147 0.000 1.131 50 Y CA 0.955 58.973 58.100 -0.136 0.000 1.281 50 Y CB 0.310 38.727 38.460 -0.072 0.000 1.013 50 Y HN 1.029 nan 8.280 nan 0.000 0.554 51 G N -1.311 107.464 108.800 -0.042 0.000 2.347 51 G HA2 -0.005 3.955 3.960 0.001 0.000 0.224 51 G HA3 -0.005 3.955 3.960 0.001 0.000 0.224 51 G C 0.458 175.335 174.900 -0.039 0.000 1.318 51 G CA -0.282 44.784 45.100 -0.056 0.000 1.016 51 G HN 0.147 nan 8.290 nan 0.000 0.469 52 V N -0.685 119.223 119.914 -0.009 0.000 2.408 52 V HA -0.383 3.738 4.120 0.001 0.000 0.232 52 V C 1.376 177.477 176.094 0.012 0.000 1.032 52 V CA 2.863 65.168 62.300 0.007 0.000 1.099 52 V CB -0.882 30.949 31.823 0.013 0.000 0.912 52 V HN 0.912 nan 8.190 nan 0.000 0.483 53 N N -0.347 118.362 118.700 0.015 0.000 2.387 53 N HA 0.260 5.000 4.740 0.001 0.000 0.259 53 N C -0.244 175.280 175.510 0.022 0.000 1.369 53 N CA 0.510 53.572 53.050 0.021 0.000 0.867 53 N CB 1.318 39.817 38.487 0.020 0.000 1.341 53 N HN 0.595 nan 8.380 nan 0.000 0.495 54 S N 1.042 116.750 115.700 0.014 0.000 2.499 54 S HA 0.419 4.890 4.470 0.001 0.000 0.279 54 S C 0.015 174.599 174.600 -0.027 0.000 1.219 54 S CA -0.140 58.068 58.200 0.014 0.000 1.062 54 S CB 0.434 63.680 63.200 0.076 0.000 0.978 54 S HN 0.287 nan 8.310 nan 0.000 0.489 55 T N 2.451 116.988 114.554 -0.029 0.000 3.038 55 T HA 0.492 4.842 4.350 0.001 0.000 0.344 55 T C -1.222 173.413 174.700 -0.108 0.000 1.054 55 T CA -0.941 61.146 62.100 -0.022 0.000 1.092 55 T CB 0.891 69.773 68.868 0.025 0.000 1.031 55 T HN 0.461 nan 8.240 nan 0.000 0.482 56 E N 2.454 122.464 120.200 -0.317 0.000 2.179 56 E HA 0.458 4.808 4.350 0.001 0.000 0.275 56 E C -0.407 176.016 176.600 -0.296 0.000 0.945 56 E CA -0.967 55.160 56.400 -0.454 0.000 0.792 56 E CB 1.954 31.049 29.700 -1.008 0.000 1.125 56 E HN 0.538 nan 8.360 nan 0.000 0.397 57 K N 0.570 120.923 120.400 -0.078 0.000 2.295 57 K HA 0.384 4.705 4.320 0.001 0.000 0.270 57 K C 0.660 177.283 176.600 0.039 0.000 1.011 57 K CA -0.164 56.123 56.287 0.000 0.000 0.953 57 K CB 0.545 33.052 32.500 0.012 0.000 0.956 57 K HN 0.575 nan 8.250 nan 0.000 0.477 58 G N 0.393 109.184 108.800 -0.015 0.000 2.528 58 G HA2 0.075 4.035 3.960 0.001 0.000 0.289 58 G HA3 0.075 4.035 3.960 0.001 0.000 0.289 58 G C -0.149 174.789 174.900 0.064 0.000 1.192 58 G CA -0.762 44.398 45.100 0.100 0.000 0.921 58 G HN 0.810 nan 8.290 nan 0.000 0.512 59 D N -1.656 118.801 120.400 0.095 0.000 2.403 59 D HA -0.014 4.626 4.640 0.001 0.000 0.227 59 D C 0.486 176.810 176.300 0.041 0.000 0.995 59 D CA 0.114 54.158 54.000 0.073 0.000 0.928 59 D CB 0.093 40.947 40.800 0.090 0.000 0.887 59 D HN 0.100 nan 8.370 nan 0.000 0.529 60 L N 0.191 121.424 121.223 0.016 0.000 2.356 60 L HA 0.430 4.771 4.340 0.001 0.000 0.277 60 L C -0.800 176.037 176.870 -0.056 0.000 0.996 60 L CA -0.670 54.154 54.840 -0.028 0.000 0.822 60 L CB 2.162 44.200 42.059 -0.035 0.000 1.256 60 L HN -0.222 nan 8.230 nan 0.000 0.413 61 S N 2.451 118.124 115.700 -0.044 0.000 2.513 61 S HA 0.749 5.219 4.470 0.001 0.000 0.276 61 S C -0.359 174.226 174.600 -0.025 0.000 1.254 61 S CA -0.417 57.761 58.200 -0.037 0.000 1.053 61 S CB 0.756 63.946 63.200 -0.016 0.000 0.958 61 S HN 0.768 nan 8.310 nan 0.000 0.491 62 S N 2.478 118.174 115.700 -0.006 0.000 2.607 62 S HA 0.528 4.998 4.470 0.001 0.000 0.273 62 S C -0.841 173.808 174.600 0.081 0.000 1.148 62 S CA -1.139 57.088 58.200 0.046 0.000 0.833 62 S CB 1.002 64.253 63.200 0.085 0.000 1.130 62 S HN 0.588 nan 8.310 nan 0.000 0.470 66 T N -1.297 113.115 114.554 -0.236 0.000 2.883 66 T HA 0.903 5.253 4.350 0.001 0.000 0.296 66 T C -0.267 174.094 174.700 -0.564 0.000 1.117 66 T CA -0.392 61.486 62.100 -0.370 0.000 1.006 66 T CB 1.073 69.824 68.868 -0.195 0.000 1.191 66 T HN 2.088 nan 8.240 nan 0.000 0.508 67 V N -1.242 118.336 119.914 -0.561 0.000 3.040 67 V HA 1.000 5.120 4.120 0.001 0.000 0.312 67 V C -0.423 175.561 176.094 -0.183 0.000 1.115 67 V CA -0.789 61.224 62.300 -0.479 0.000 0.998 67 V CB 1.467 32.906 31.823 -0.641 0.000 1.042 67 V HN 1.507 nan 8.190 nan 0.000 0.433 68 S N 1.491 117.159 115.700 -0.052 0.000 2.546 68 S HA 0.854 5.324 4.470 0.001 0.000 0.274 68 S C -0.869 173.877 174.600 0.243 0.000 1.121 68 S CA -0.870 57.375 58.200 0.074 0.000 0.887 68 S CB 2.331 65.541 63.200 0.018 0.000 1.094 68 S HN 1.109 nan 8.310 nan 0.000 0.474 69 R N 2.174 122.795 120.500 0.201 0.000 2.487 69 R HA 0.589 4.929 4.340 0.001 0.000 0.288 69 R C -0.295 176.065 176.300 0.099 0.000 1.394 69 R CA -0.352 55.859 56.100 0.185 0.000 1.155 69 R CB -0.154 30.211 30.300 0.108 0.000 1.156 69 R HN 0.864 nan 8.270 nan 0.000 0.553 70 I N 1.343 121.971 120.570 0.097 0.000 3.035 70 I HA 0.189 4.359 4.170 0.001 0.000 0.271 70 I C 0.464 176.624 176.117 0.071 0.000 1.190 70 I CA 0.376 61.713 61.300 0.062 0.000 1.472 70 I CB 0.233 38.257 38.000 0.040 0.000 1.116 70 I HN 0.237 nan 8.210 nan 0.000 0.443 71 R N -0.577 119.991 120.500 0.113 0.000 2.750 71 R HA 0.353 4.694 4.340 0.001 0.000 0.281 71 R C 0.754 177.118 176.300 0.106 0.000 0.972 71 R CA -0.412 55.764 56.100 0.127 0.000 0.912 71 R CB 1.651 32.085 30.300 0.223 0.000 1.187 71 R HN -0.177 nan 8.270 nan 0.000 0.464 72 T N 1.041 115.630 114.554 0.058 0.000 2.699 72 T HA -0.195 4.156 4.350 0.001 0.000 0.268 72 T C 1.143 175.838 174.700 -0.008 0.000 1.036 72 T CA 1.638 63.746 62.100 0.014 0.000 1.147 72 T CB -0.020 68.854 68.868 0.009 0.000 0.862 72 T HN 0.575 nan 8.240 nan 0.000 0.446 73 E N 0.287 120.477 120.200 -0.017 0.000 2.106 73 E HA -0.058 4.292 4.350 0.001 0.000 0.192 73 E C 0.528 176.988 176.600 -0.233 0.000 0.984 73 E CA 0.753 57.049 56.400 -0.173 0.000 0.806 73 E CB -0.064 29.451 29.700 -0.308 0.000 0.750 73 E HN 0.630 nan 8.360 nan 0.000 0.458 74 H N -0.969 118.158 119.070 0.094 0.000 2.472 74 H HA 0.299 4.856 4.556 0.001 0.000 0.338 74 H C -1.020 174.467 175.328 0.265 0.000 1.133 74 H CA -0.392 55.746 56.048 0.151 0.000 1.216 74 H CB 1.403 31.235 29.762 0.117 0.000 1.497 74 H HN 0.032 nan 8.280 nan 0.000 0.500 75 F N 3.801 123.870 119.950 0.199 0.000 2.577 75 F HA 0.197 4.725 4.527 0.001 0.000 0.359 75 F C -2.690 173.336 175.800 0.376 0.000 1.535 75 F CA -1.853 56.270 58.000 0.206 0.000 1.093 75 F CB 1.229 40.293 39.000 0.106 0.000 1.613 75 F HN 0.306 nan 8.300 nan 0.000 0.558 76 P HA 0.058 nan 4.420 nan 0.000 0.271 76 P C -0.973 176.244 177.300 -0.139 0.000 1.218 76 P CA -0.042 63.130 63.100 0.120 0.000 0.780 76 P CB 2.195 33.928 31.700 0.054 0.000 0.901 77 L N 2.243 123.271 121.223 -0.325 0.000 2.325 77 L HA 0.345 4.685 4.340 0.001 0.000 0.281 77 L C -0.295 176.262 176.870 -0.522 0.000 1.004 77 L CA -0.360 54.035 54.840 -0.740 0.000 0.823 77 L CB 1.641 42.732 42.059 -1.612 0.000 1.236 77 L HN 0.315 nan 8.230 nan 0.000 0.415 78 T N 5.315 119.612 114.554 -0.429 0.000 2.749 78 T HA 0.437 4.788 4.350 0.001 0.000 0.287 78 T C -0.390 174.115 174.700 -0.326 0.000 0.970 78 T CA -0.369 61.537 62.100 -0.322 0.000 0.980 78 T CB 1.018 69.753 68.868 -0.221 0.000 0.924 78 T HN 0.177 nan 8.240 nan 0.000 0.456 79 L N 4.372 125.386 121.223 -0.349 0.000 2.289 79 L HA 0.432 4.773 4.340 0.001 0.000 0.285 79 L C 0.928 177.622 176.870 -0.292 0.000 1.049 79 L CA -0.269 54.351 54.840 -0.366 0.000 0.804 79 L CB 1.074 42.801 42.059 -0.552 0.000 1.195 79 L HN 0.581 nan 8.230 nan 0.000 0.428 80 E N 0.912 120.997 120.200 -0.192 0.000 4.517 80 E HA 0.145 4.495 4.350 0.001 0.000 0.408 80 E C 0.135 176.687 176.600 -0.080 0.000 1.456 80 E CA -0.058 56.284 56.400 -0.096 0.000 2.449 80 E CB 0.055 29.747 29.700 -0.014 0.000 1.556 80 E HN 0.565 nan 8.360 nan 0.000 0.781 81 S N 0.421 116.132 115.700 0.019 0.000 2.946 81 S HA 0.101 4.571 4.470 0.001 0.000 0.349 81 S C 0.289 174.958 174.600 0.116 0.000 1.189 81 S CA -0.104 58.125 58.200 0.049 0.000 1.285 81 S CB -0.710 62.527 63.200 0.061 0.000 1.010 81 S HN 0.540 nan 8.310 nan 0.000 0.538 82 A N 4.940 127.780 122.820 0.034 0.000 2.563 82 A HA 0.301 4.622 4.320 0.001 0.000 0.256 82 A C 0.853 178.576 177.584 0.231 0.000 1.056 82 A CA -0.284 51.818 52.037 0.107 0.000 0.775 82 A CB -0.269 18.748 19.000 0.028 0.000 0.973 82 A HN 0.971 nan 8.150 nan 0.000 0.516 83 R N 2.404 123.154 120.500 0.417 0.000 2.628 83 R HA 0.532 4.872 4.340 0.001 0.000 0.288 83 R C -2.823 173.564 176.300 0.145 0.000 0.980 83 R CA -2.035 54.174 56.100 0.182 0.000 0.891 83 R CB 1.028 31.373 30.300 0.075 0.000 1.188 83 R HN 0.242 nan 8.270 nan 0.000 0.450 84 P HA -0.286 nan 4.420 nan 0.000 0.218 84 P C 0.918 178.275 177.300 0.095 0.000 1.147 84 P CA 1.832 65.005 63.100 0.122 0.000 0.827 84 P CB 0.097 31.856 31.700 0.099 0.000 0.778 85 S N -2.596 113.108 115.700 0.007 0.000 2.723 85 S HA -0.131 4.339 4.470 0.001 0.000 0.231 85 S C 1.386 175.933 174.600 -0.088 0.000 0.967 85 S CA 0.541 58.710 58.200 -0.052 0.000 0.958 85 S CB -1.249 61.883 63.200 -0.112 0.000 0.778 85 S HN 0.296 nan 8.310 nan 0.000 0.537 86 H N 1.109 120.255 119.070 0.127 0.000 2.551 86 H HA 0.206 4.762 4.556 0.001 0.000 0.271 86 H C 0.079 175.552 175.328 0.241 0.000 0.984 86 H CA 0.322 56.481 56.048 0.185 0.000 1.164 86 H CB -0.018 29.825 29.762 0.134 0.000 1.437 86 H HN 0.397 nan 8.280 nan 0.000 0.550 87 T N 2.316 117.033 114.554 0.271 0.000 2.867 87 T HA 0.303 4.653 4.350 0.001 0.000 0.297 87 T C 0.466 175.270 174.700 0.173 0.000 0.989 87 T CA 0.232 62.472 62.100 0.235 0.000 1.159 87 T CB 0.641 69.628 68.868 0.198 0.000 0.928 87 T HN 0.502 nan 8.240 nan 0.000 0.538 88 S N 2.007 117.802 115.700 0.158 0.000 2.606 88 S HA 0.191 4.662 4.470 0.001 0.000 0.274 88 S C -1.804 172.785 174.600 -0.018 0.000 1.092 88 S CA -1.202 57.005 58.200 0.012 0.000 1.013 88 S CB 0.956 64.079 63.200 -0.129 0.000 1.223 88 S HN 0.688 nan 8.310 nan 0.000 0.464 89 Q N -0.132 119.590 119.800 -0.130 0.000 2.274 89 Q HA 0.645 4.985 4.340 0.001 0.000 0.260 89 Q C -2.054 173.825 176.000 -0.202 0.000 0.974 89 Q CA -0.639 55.120 55.803 -0.073 0.000 0.876 89 Q CB 1.109 29.820 28.738 -0.044 0.000 1.297 89 Q HN 0.629 nan 8.270 nan 0.000 0.446 90 Y N 3.131 123.531 120.300 0.167 0.000 2.345 90 Y HA 0.396 4.946 4.550 0.001 0.000 0.331 90 Y C -0.661 175.500 175.900 0.434 0.000 0.959 90 Y CA -0.543 57.746 58.100 0.315 0.000 1.204 90 Y CB 1.141 39.749 38.460 0.247 0.000 1.135 90 Y HN 0.447 nan 8.280 nan 0.000 0.477 91 L N 3.872 125.432 121.223 0.561 0.000 2.313 91 L HA 0.474 4.814 4.340 0.001 0.000 0.283 91 L C -0.366 176.702 176.870 0.330 0.000 1.013 91 L CA -0.590 54.508 54.840 0.430 0.000 0.816 91 L CB 1.242 43.541 42.059 0.401 0.000 1.236 91 L HN 0.688 nan 8.230 nan 0.000 0.419 92 c N 3.629 122.163 118.600 -0.110 0.000 2.405 92 c HA 0.913 5.483 4.570 0.001 0.000 0.365 92 c C 0.349 174.301 174.090 -0.231 0.000 1.233 92 c CA -0.251 55.748 56.329 -0.550 0.000 2.230 92 c CB 0.471 42.470 42.510 -0.852 0.000 2.443 92 c HN 0.925 nan 8.230 nan 0.000 0.556 93 A N 3.145 125.822 122.820 -0.237 0.000 2.594 93 A HA 0.844 5.164 4.320 0.001 0.000 0.295 93 A C -0.679 176.916 177.584 0.020 0.000 1.071 93 A CA -0.141 51.724 52.037 -0.287 0.000 0.685 93 A CB 1.459 19.924 19.000 -0.890 0.000 1.285 93 A HN 1.554 nan 8.150 nan 0.000 0.405 94 S N 0.187 115.932 115.700 0.075 0.000 2.536 94 S HA 0.824 5.294 4.470 0.001 0.000 0.287 94 S C -0.376 174.367 174.600 0.238 0.000 1.101 94 S CA 0.074 58.408 58.200 0.223 0.000 0.950 94 S CB 1.538 64.905 63.200 0.278 0.000 1.056 94 S HN 2.028 nan 8.310 nan 0.000 0.481 95 S N 1.089 116.917 115.700 0.214 0.000 2.501 95 S HA 0.901 5.372 4.470 0.001 0.000 0.301 95 S C -0.015 174.478 174.600 -0.179 0.000 1.096 95 S CA -0.572 57.659 58.200 0.052 0.000 1.063 95 S CB 1.072 64.373 63.200 0.168 0.000 1.042 95 S HN 1.578 nan 8.310 nan 0.000 0.494 96 G N 1.386 109.981 108.800 -0.342 0.000 2.731 96 G HA2 0.506 4.466 3.960 0.001 0.000 0.298 96 G HA3 0.506 4.466 3.960 0.001 0.000 0.298 96 G C -1.035 173.717 174.900 -0.246 0.000 1.424 96 G CA -1.014 43.797 45.100 -0.482 0.000 1.029 96 G HN 0.884 nan 8.290 nan 0.000 0.518 97 L N 2.596 123.484 121.223 -0.559 0.000 2.843 97 L HA 0.075 4.415 4.340 0.001 0.000 0.296 97 L C 2.243 178.971 176.870 -0.238 0.000 1.228 97 L CA 0.078 54.502 54.840 -0.694 0.000 1.188 97 L CB -0.107 41.491 42.059 -0.768 0.000 1.475 97 L HN 0.682 nan 8.230 nan 0.000 0.433 98 R N 1.407 121.834 120.500 -0.122 0.000 2.092 98 R HA -0.033 4.308 4.340 0.001 0.000 0.231 98 R C -0.111 176.169 176.300 -0.034 0.000 1.119 98 R CA 1.524 57.630 56.100 0.010 0.000 0.970 98 R CB 0.005 30.348 30.300 0.071 0.000 0.864 98 R HN 0.820 nan 8.270 nan 0.000 0.440 99 D N -3.662 116.689 120.400 -0.082 0.000 2.980 99 D HA 0.146 4.786 4.640 0.001 0.000 0.319 99 D C -0.597 175.661 176.300 -0.069 0.000 1.322 99 D CA -0.029 53.927 54.000 -0.074 0.000 0.723 99 D CB 0.094 40.871 40.800 -0.038 0.000 1.288 99 D HN 0.001 nan 8.370 nan 0.000 0.449 100 R N -0.393 120.078 120.500 -0.048 0.000 3.977 100 R HA -0.190 4.151 4.340 0.001 0.000 0.428 100 R C 1.068 177.347 176.300 -0.035 0.000 1.079 100 R CA 1.525 57.604 56.100 -0.035 0.000 1.269 100 R CB -1.799 28.485 30.300 -0.027 0.000 1.856 100 R HN 1.091 nan 8.270 nan 0.000 0.551 101 G N -0.713 108.050 108.800 -0.061 0.000 2.195 101 G HA2 -0.286 3.674 3.960 0.001 0.000 0.246 101 G HA3 -0.286 3.674 3.960 0.001 0.000 0.246 101 G C -0.219 174.654 174.900 -0.045 0.000 0.984 101 G CA 0.178 45.246 45.100 -0.053 0.000 0.633 101 G HN 0.065 nan 8.290 nan 0.000 0.525 102 L N 1.681 122.874 121.223 -0.051 0.000 2.257 102 L HA 0.645 4.986 4.340 0.001 0.000 0.290 102 L C 0.749 177.596 176.870 -0.039 0.000 1.044 102 L CA -1.549 53.295 54.840 0.006 0.000 0.810 102 L CB 0.030 42.091 42.059 0.003 0.000 1.193 102 L HN 0.193 nan 8.230 nan 0.000 0.425 106 Q N 2.653 122.235 119.800 -0.364 0.000 2.307 106 Q HA 0.377 4.717 4.340 0.001 0.000 0.262 106 Q C -1.705 174.066 176.000 -0.382 0.000 0.961 106 Q CA -0.613 54.998 55.803 -0.319 0.000 0.882 106 Q CB 0.922 29.506 28.738 -0.257 0.000 1.264 106 Q HN 0.461 nan 8.270 nan 0.000 0.446 107 Y N 3.027 123.292 120.300 -0.057 0.000 2.328 107 Y HA 0.360 4.910 4.550 0.001 0.000 0.337 107 Y C -0.709 175.130 175.900 -0.100 0.000 0.966 107 Y CA -0.647 57.459 58.100 0.010 0.000 1.136 107 Y CB 0.898 39.391 38.460 0.054 0.000 1.170 107 Y HN 0.531 nan 8.280 nan 0.000 0.470 108 F N 1.561 121.563 119.950 0.086 0.000 2.385 108 F HA 0.529 5.057 4.527 0.001 0.000 0.336 108 F C 1.129 176.931 175.800 0.004 0.000 1.100 108 F CA -0.525 57.489 58.000 0.023 0.000 1.116 108 F CB 1.009 39.988 39.000 -0.035 0.000 1.166 108 F HN 0.586 nan 8.300 nan 0.000 0.511 109 G N 2.274 111.145 108.800 0.118 0.000 2.653 109 G HA2 0.267 4.227 3.960 0.001 0.000 0.265 109 G HA3 0.267 4.227 3.960 0.001 0.000 0.265 109 G C -1.956 172.989 174.900 0.075 0.000 1.237 109 G CA -0.929 44.197 45.100 0.042 0.000 0.946 109 G HN 0.473 nan 8.290 nan 0.000 0.522 110 P HA 0.180 nan 4.420 nan 0.000 0.225 110 P C 0.821 178.120 177.300 -0.002 0.000 1.156 110 P CA 1.211 64.321 63.100 0.015 0.000 0.787 110 P CB 0.168 31.872 31.700 0.007 0.000 0.802 111 G N -1.504 107.315 108.800 0.033 0.000 2.663 111 G HA2 -0.042 3.919 3.960 0.001 0.000 0.686 111 G HA3 -0.042 3.919 3.960 0.001 0.000 0.686 111 G C -0.879 174.008 174.900 -0.020 0.000 1.246 111 G CA -0.795 44.331 45.100 0.043 0.000 0.795 111 G HN 0.046 nan 8.290 nan 0.000 0.627 112 T N 1.101 115.685 114.554 0.051 0.000 2.847 112 T HA 0.539 4.890 4.350 0.001 0.000 0.291 112 T C 0.437 175.114 174.700 -0.038 0.000 0.998 112 T CA -0.584 61.501 62.100 -0.025 0.000 0.967 112 T CB 1.284 70.223 68.868 0.117 0.000 0.954 112 T HN 0.744 nan 8.240 nan 0.000 0.441 113 R N 3.538 123.870 120.500 -0.280 0.000 2.234 113 R HA 0.543 4.883 4.340 0.001 0.000 0.324 113 R C -1.004 175.245 176.300 -0.085 0.000 1.054 113 R CA -0.588 55.380 56.100 -0.220 0.000 0.912 113 R CB 0.208 30.264 30.300 -0.407 0.000 1.030 113 R HN 0.417 nan 8.270 nan 0.000 0.455 114 L N 3.421 124.731 121.223 0.145 0.000 2.365 114 L HA 0.501 4.841 4.340 0.001 0.000 0.273 114 L C -1.248 175.822 176.870 0.333 0.000 1.000 114 L CA 0.056 55.059 54.840 0.270 0.000 0.819 114 L CB 2.578 44.809 42.059 0.287 0.000 1.284 114 L HN 0.600 nan 8.230 nan 0.000 0.418 115 T N 4.321 119.083 114.554 0.346 0.000 2.847 115 T HA 0.486 4.836 4.350 0.001 0.000 0.291 115 T C -0.960 173.849 174.700 0.182 0.000 0.998 115 T CA -0.314 61.924 62.100 0.231 0.000 0.967 115 T CB 1.365 70.270 68.868 0.062 0.000 0.954 115 T HN 0.348 nan 8.240 nan 0.000 0.441 116 V N 3.922 123.959 119.914 0.205 0.000 2.364 116 V HA 0.507 4.628 4.120 0.001 0.000 0.272 116 V C 0.725 176.943 176.094 0.207 0.000 1.036 116 V CA -0.316 62.097 62.300 0.189 0.000 0.880 116 V CB 1.395 33.342 31.823 0.207 0.000 0.991 116 V HN 0.921 nan 8.190 nan 0.000 0.460 117 T N 3.075 117.753 114.554 0.207 0.000 2.945 117 T HA 0.296 4.647 4.350 0.001 0.000 0.286 117 T C 0.970 175.763 174.700 0.155 0.000 1.025 117 T CA -0.541 61.699 62.100 0.234 0.000 1.039 117 T CB 1.580 70.647 68.868 0.332 0.000 1.068 117 T HN 0.723 nan 8.240 nan 0.000 0.497 118 E N 1.375 121.647 120.200 0.121 0.000 2.031 118 E HA -0.027 4.323 4.350 0.001 0.000 0.193 118 E C 0.232 176.878 176.600 0.076 0.000 0.994 118 E CA 1.219 57.669 56.400 0.082 0.000 0.800 118 E CB 0.179 29.912 29.700 0.055 0.000 0.752 118 E HN 0.647 nan 8.360 nan 0.000 0.447 119 D N -1.016 119.431 120.400 0.079 0.000 2.780 119 D HA 0.158 4.798 4.640 0.001 0.000 0.242 119 D C 0.767 177.135 176.300 0.114 0.000 1.135 119 D CA -0.355 53.688 54.000 0.071 0.000 0.859 119 D CB 1.674 42.494 40.800 0.033 0.000 1.530 119 D HN -0.114 nan 8.370 nan 0.000 0.493 120 L N 3.016 124.320 121.223 0.136 0.000 2.465 120 L HA -0.087 4.254 4.340 0.001 0.000 0.224 120 L C 2.300 179.343 176.870 0.289 0.000 1.145 120 L CA 0.566 55.539 54.840 0.222 0.000 0.834 120 L CB -0.184 42.026 42.059 0.252 0.000 0.944 120 L HN 0.418 nan 8.230 nan 0.000 0.451 121 K N -0.925 119.556 120.400 0.136 0.000 2.442 121 K HA -0.138 4.183 4.320 0.001 0.000 0.198 121 K C 1.004 177.645 176.600 0.068 0.000 1.044 121 K CA 1.255 57.569 56.287 0.045 0.000 0.948 121 K CB -0.253 32.188 32.500 -0.099 0.000 0.762 121 K HN 0.221 nan 8.250 nan 0.000 0.472 122 N N 0.827 119.603 118.700 0.127 0.000 2.398 122 N HA 0.041 4.781 4.740 0.001 0.000 0.188 122 N C -0.586 175.115 175.510 0.318 0.000 1.122 122 N CA 0.129 53.274 53.050 0.159 0.000 0.866 122 N CB 0.477 38.955 38.487 -0.015 0.000 0.970 122 N HN -0.038 nan 8.380 nan 0.000 0.462 123 V N 1.431 121.501 119.914 0.261 0.000 2.498 123 V HA 0.323 4.443 4.120 0.001 0.000 0.279 123 V C -0.493 175.628 176.094 0.045 0.000 1.048 123 V CA -0.199 62.325 62.300 0.373 0.000 0.967 123 V CB 0.367 32.361 31.823 0.286 0.000 0.988 123 V HN -0.020 nan 8.190 nan 0.000 0.473 124 F N 5.765 125.888 119.950 0.289 0.000 2.578 124 F HA 0.557 5.085 4.527 0.001 0.000 0.311 124 F C -2.297 173.322 175.800 -0.302 0.000 1.094 124 F CA -2.136 55.901 58.000 0.062 0.000 0.923 124 F CB 2.734 41.781 39.000 0.077 0.000 1.230 124 F HN 0.320 nan 8.300 nan 0.000 0.450 125 P HA 0.251 nan 4.420 nan 0.000 0.276 125 P C -2.814 174.252 177.300 -0.389 0.000 1.252 125 P CA -1.744 60.786 63.100 -0.951 0.000 0.802 125 P CB 0.542 31.939 31.700 -0.505 0.000 1.035 126 P HA 0.244 nan 4.420 nan 0.000 0.276 126 P C -0.507 176.776 177.300 -0.028 0.000 1.244 126 P CA -0.116 62.975 63.100 -0.014 0.000 0.801 126 P CB 0.999 32.648 31.700 -0.086 0.000 1.006 127 E N 0.257 120.482 120.200 0.042 0.000 2.191 127 E HA 0.422 4.773 4.350 0.001 0.000 0.278 127 E C -0.762 175.852 176.600 0.023 0.000 0.972 127 E CA -0.973 55.438 56.400 0.018 0.000 0.804 127 E CB 1.705 31.424 29.700 0.031 0.000 1.110 127 E HN 0.173 nan 8.360 nan 0.000 0.394 128 V N 1.619 121.523 119.914 -0.017 0.000 2.487 128 V HA 0.680 4.800 4.120 0.001 0.000 0.298 128 V C -0.395 175.660 176.094 -0.064 0.000 1.028 128 V CA -0.684 61.594 62.300 -0.038 0.000 0.860 128 V CB 1.487 33.259 31.823 -0.084 0.000 0.991 128 V HN 0.778 nan 8.190 nan 0.000 0.427 129 A N 4.138 126.913 122.820 -0.075 0.000 2.449 129 A HA 0.905 5.226 4.320 0.001 0.000 0.302 129 A C -1.099 176.295 177.584 -0.317 0.000 1.048 129 A CA -0.586 51.312 52.037 -0.231 0.000 0.708 129 A CB 2.007 20.828 19.000 -0.299 0.000 1.274 129 A HN 0.632 nan 8.150 nan 0.000 0.410 130 V N 1.669 121.346 119.914 -0.395 0.000 2.483 130 V HA 0.557 4.678 4.120 0.001 0.000 0.295 130 V C -1.041 174.758 176.094 -0.492 0.000 1.035 130 V CA -0.198 61.951 62.300 -0.252 0.000 0.896 130 V CB 1.029 32.820 31.823 -0.054 0.000 0.986 130 V HN 0.688 nan 8.190 nan 0.000 0.447 131 F N 1.947 121.931 119.950 0.057 0.000 2.467 131 F HA 0.488 5.015 4.527 0.001 0.000 0.336 131 F C 0.633 176.407 175.800 -0.043 0.000 1.123 131 F CA -0.614 57.397 58.000 0.020 0.000 0.964 131 F CB 1.384 40.391 39.000 0.012 0.000 1.136 131 F HN 0.462 nan 8.300 nan 0.000 0.447 132 E N 3.599 123.853 120.200 0.091 0.000 2.374 132 E HA 0.250 4.601 4.350 0.001 0.000 0.260 132 E C -2.261 174.196 176.600 -0.238 0.000 1.101 132 E CA -1.833 54.499 56.400 -0.113 0.000 0.907 132 E CB 0.382 30.121 29.700 0.064 0.000 1.014 132 E HN 0.251 nan 8.360 nan 0.000 0.427 133 P HA -0.049 nan 4.420 nan 0.000 0.266 133 P C -0.805 176.339 177.300 -0.260 0.000 1.195 133 P CA -0.024 62.770 63.100 -0.508 0.000 0.768 133 P CB 0.504 31.652 31.700 -0.920 0.000 0.838 134 S N 1.017 116.624 115.700 -0.154 0.000 2.549 134 S HA 0.060 4.531 4.470 0.001 0.000 0.279 134 S C 1.277 175.853 174.600 -0.040 0.000 1.321 134 S CA -0.333 57.827 58.200 -0.066 0.000 1.054 134 S CB 0.989 64.155 63.200 -0.057 0.000 0.899 134 S HN 0.432 nan 8.310 nan 0.000 0.497 135 E N 3.616 123.829 120.200 0.021 0.000 2.130 135 E HA -0.162 4.188 4.350 0.001 0.000 0.196 135 E C 2.039 178.663 176.600 0.041 0.000 0.998 135 E CA 1.955 58.389 56.400 0.057 0.000 0.806 135 E CB -0.940 28.805 29.700 0.075 0.000 0.738 135 E HN 0.873 nan 8.360 nan 0.000 0.459 136 A N 0.950 123.783 122.820 0.022 0.000 1.892 136 A HA -0.314 4.006 4.320 0.001 0.000 0.218 136 A C 2.273 179.876 177.584 0.031 0.000 1.188 136 A CA 2.172 54.222 52.037 0.021 0.000 0.631 136 A CB -0.898 18.096 19.000 -0.009 0.000 0.822 136 A HN 0.536 nan 8.150 nan 0.000 0.447 137 E N -0.176 120.021 120.200 -0.005 0.000 2.077 137 E HA -0.188 4.162 4.350 0.001 0.000 0.193 137 E C 1.905 178.531 176.600 0.044 0.000 0.989 137 E CA 1.400 57.799 56.400 -0.001 0.000 0.800 137 E CB -0.298 29.367 29.700 -0.058 0.000 0.746 137 E HN 0.664 nan 8.360 nan 0.000 0.452 138 I N 1.447 122.034 120.570 0.028 0.000 2.208 138 I HA -0.299 3.872 4.170 0.001 0.000 0.245 138 I C 2.796 178.959 176.117 0.078 0.000 1.097 138 I CA 1.581 62.915 61.300 0.058 0.000 1.363 138 I CB -0.407 37.647 38.000 0.090 0.000 1.051 138 I HN 0.235 nan 8.210 nan 0.000 0.413 139 S N -0.784 114.966 115.700 0.083 0.000 2.414 139 S HA -0.225 4.246 4.470 0.001 0.000 0.227 139 S C 1.979 176.624 174.600 0.075 0.000 1.022 139 S CA 1.010 59.254 58.200 0.075 0.000 0.958 139 S CB -0.560 62.682 63.200 0.070 0.000 0.797 139 S HN 0.541 nan 8.310 nan 0.000 0.493 140 H N 1.735 120.809 119.070 0.008 0.000 2.363 140 H HA 0.046 4.602 4.556 0.001 0.000 0.301 140 H C 2.183 177.511 175.328 0.000 0.000 1.074 140 H CA 2.119 58.168 56.048 0.002 0.000 1.354 140 H CB 0.038 29.797 29.762 -0.005 0.000 1.397 140 H HN 0.663 nan 8.280 nan 0.000 0.516 141 T N -3.669 110.960 114.554 0.125 0.000 2.959 141 T HA 0.068 4.418 4.350 0.001 0.000 0.254 141 T C 0.508 175.229 174.700 0.035 0.000 1.003 141 T CA 0.212 62.358 62.100 0.076 0.000 0.950 141 T CB 0.539 69.460 68.868 0.087 0.000 1.090 141 T HN 0.312 nan 8.240 nan 0.000 0.503 142 Q N 0.005 119.830 119.800 0.042 0.000 2.460 142 Q HA -0.147 4.193 4.340 0.001 0.000 0.248 142 Q C -0.453 175.578 176.000 0.051 0.000 0.847 142 Q CA 1.261 57.093 55.803 0.047 0.000 1.214 142 Q CB -2.406 26.352 28.738 0.035 0.000 1.523 142 Q HN 0.677 nan 8.270 nan 0.000 0.602 143 K N -0.394 120.027 120.400 0.035 0.000 2.378 143 K HA 0.888 5.208 4.320 0.001 0.000 0.244 143 K C -0.826 175.757 176.600 -0.028 0.000 1.039 143 K CA -0.194 56.101 56.287 0.013 0.000 0.863 143 K CB 2.033 34.525 32.500 -0.014 0.000 1.326 143 K HN 0.131 nan 8.250 nan 0.000 0.460 144 A N 0.854 123.625 122.820 -0.081 0.000 2.402 144 A HA 0.494 4.815 4.320 0.001 0.000 0.291 144 A C -1.205 176.204 177.584 -0.293 0.000 1.051 144 A CA -0.653 51.244 52.037 -0.233 0.000 0.716 144 A CB 1.212 20.026 19.000 -0.310 0.000 1.223 144 A HN 0.500 nan 8.150 nan 0.000 0.425 145 T N 3.397 117.764 114.554 -0.311 0.000 2.756 145 T HA 0.539 4.889 4.350 0.001 0.000 0.290 145 T C -0.247 174.252 174.700 -0.335 0.000 0.985 145 T CA -0.161 61.767 62.100 -0.287 0.000 0.955 145 T CB 0.420 69.176 68.868 -0.185 0.000 0.930 145 T HN 0.398 nan 8.240 nan 0.000 0.451 146 L N 3.278 124.279 121.223 -0.371 0.000 2.357 146 L HA 0.632 4.972 4.340 0.001 0.000 0.273 146 L C 0.009 176.870 176.870 -0.014 0.000 1.080 146 L CA -0.538 54.157 54.840 -0.242 0.000 0.803 146 L CB 1.119 43.007 42.059 -0.285 0.000 1.174 146 L HN 0.348 nan 8.230 nan 0.000 0.443 147 V N 1.052 121.077 119.914 0.185 0.000 2.604 147 V HA 0.434 4.554 4.120 0.001 0.000 0.305 147 V C -0.811 175.548 176.094 0.442 0.000 1.043 147 V CA -0.660 61.825 62.300 0.308 0.000 0.888 147 V CB 2.033 33.979 31.823 0.204 0.000 0.995 147 V HN 0.892 nan 8.190 nan 0.000 0.429 148 c N 6.573 125.424 118.600 0.418 0.000 2.379 148 c HA 0.791 5.361 4.570 0.001 0.000 0.323 148 c C -0.919 173.282 174.090 0.185 0.000 1.262 148 c CA -0.562 55.882 56.329 0.192 0.000 1.581 148 c CB 0.425 42.843 42.510 -0.154 0.000 2.221 148 c HN 0.731 nan 8.230 nan 0.000 0.497 149 L N 5.463 126.805 121.223 0.198 0.000 2.325 149 L HA 0.672 5.013 4.340 0.001 0.000 0.281 149 L C 0.355 177.308 176.870 0.138 0.000 1.004 149 L CA 0.025 54.986 54.840 0.201 0.000 0.823 149 L CB 1.348 43.589 42.059 0.303 0.000 1.236 149 L HN 0.855 nan 8.230 nan 0.000 0.415 150 A N 2.526 125.438 122.820 0.154 0.000 2.258 150 A HA 0.774 5.094 4.320 0.001 0.000 0.316 150 A C -0.014 177.777 177.584 0.344 0.000 1.279 150 A CA -0.275 51.870 52.037 0.179 0.000 0.876 150 A CB 0.344 19.396 19.000 0.087 0.000 1.170 150 A HN 0.680 nan 8.150 nan 0.000 0.520 151 T N -1.050 113.668 114.554 0.272 0.000 2.907 151 T HA 0.660 5.011 4.350 0.001 0.000 0.292 151 T C 0.681 175.482 174.700 0.169 0.000 1.043 151 T CA 0.011 62.232 62.100 0.203 0.000 1.003 151 T CB 1.472 70.403 68.868 0.106 0.000 1.084 151 T HN 2.307 nan 8.240 nan 0.000 0.483 152 G N 1.375 110.186 108.800 0.017 0.000 2.176 152 G HA2 -0.160 3.800 3.960 0.001 0.000 0.252 152 G HA3 -0.160 3.800 3.960 0.001 0.000 0.252 152 G C -0.199 174.721 174.900 0.033 0.000 1.024 152 G CA 0.265 45.327 45.100 -0.063 0.000 0.755 152 G HN 1.380 nan 8.290 nan 0.000 0.507 153 F N -1.024 118.982 119.950 0.094 0.000 2.421 153 F HA 0.838 5.366 4.527 0.001 0.000 0.337 153 F C -0.325 175.738 175.800 0.438 0.000 1.105 153 F CA -2.701 55.391 58.000 0.153 0.000 1.049 153 F CB 1.196 40.232 39.000 0.060 0.000 1.139 153 F HN 0.118 nan 8.300 nan 0.000 0.479 154 Y N 4.949 125.553 120.300 0.507 0.000 2.470 154 Y HA 0.555 5.106 4.550 0.001 0.000 0.341 154 Y C -2.779 173.473 175.900 0.586 0.000 1.021 154 Y CA -2.496 55.923 58.100 0.531 0.000 1.025 154 Y CB 2.635 41.312 38.460 0.361 0.000 1.266 154 Y HN 0.522 nan 8.280 nan 0.000 0.448 155 P HA 0.067 nan 4.420 nan 0.000 0.302 155 P C -0.659 176.711 177.300 0.116 0.000 1.307 155 P CA -0.077 62.621 63.100 -0.670 0.000 0.754 155 P CB 0.913 32.017 31.700 -0.994 0.000 1.298 156 D N -0.685 119.716 120.400 0.003 0.000 2.982 156 D HA 0.004 4.644 4.640 0.001 0.000 0.238 156 D C -0.717 175.815 176.300 0.386 0.000 1.168 156 D CA 0.107 54.146 54.000 0.065 0.000 0.947 156 D CB -1.437 39.000 40.800 -0.605 0.000 1.147 156 D HN 0.163 nan 8.370 nan 0.000 0.450 157 H N -0.266 118.854 119.070 0.084 0.000 2.539 157 H HA 0.479 5.035 4.556 0.001 0.000 0.247 157 H C -0.695 174.500 175.328 -0.223 0.000 1.363 157 H CA -0.620 55.353 56.048 -0.125 0.000 1.371 157 H CB 0.414 30.053 29.762 -0.205 0.000 1.438 157 H HN -0.086 nan 8.280 nan 0.000 0.523 158 V N 2.113 121.980 119.914 -0.078 0.000 2.932 158 V HA 0.312 4.432 4.120 0.001 0.000 0.307 158 V C -0.672 175.397 176.094 -0.042 0.000 1.147 158 V CA -0.801 61.430 62.300 -0.115 0.000 0.951 158 V CB 3.086 34.685 31.823 -0.374 0.000 1.031 158 V HN 0.604 nan 8.190 nan 0.000 0.426 159 E N 3.899 124.096 120.200 -0.005 0.000 2.216 159 E HA 0.477 4.827 4.350 0.001 0.000 0.260 159 E C -1.221 175.388 176.600 0.015 0.000 0.880 159 E CA -0.489 55.948 56.400 0.062 0.000 0.765 159 E CB 2.724 32.525 29.700 0.169 0.000 1.174 159 E HN 0.493 nan 8.360 nan 0.000 0.417 160 L N 3.031 124.258 121.223 0.006 0.000 2.275 160 L HA 0.472 4.812 4.340 0.001 0.000 0.288 160 L C -0.678 176.190 176.870 -0.004 0.000 1.046 160 L CA -0.117 54.698 54.840 -0.041 0.000 0.805 160 L CB 0.829 42.845 42.059 -0.071 0.000 1.193 160 L HN 0.582 nan 8.230 nan 0.000 0.426 161 S N 2.159 117.851 115.700 -0.013 0.000 2.549 161 S HA 0.588 5.059 4.470 0.001 0.000 0.280 161 S C -1.496 173.075 174.600 -0.047 0.000 1.109 161 S CA -0.823 57.390 58.200 0.022 0.000 0.905 161 S CB 1.062 64.372 63.200 0.183 0.000 1.081 161 S HN 0.546 nan 8.310 nan 0.000 0.477 162 W N 0.868 122.093 121.300 -0.125 0.000 2.469 162 W HA 0.656 5.317 4.660 0.001 0.000 0.320 162 W C -1.365 174.997 176.519 -0.261 0.000 1.086 162 W CA -0.203 57.111 57.345 -0.053 0.000 1.211 162 W CB 1.259 30.679 29.460 -0.067 0.000 1.298 162 W HN 0.674 nan 8.180 nan 0.000 0.525 163 W N 3.572 125.011 121.300 0.230 0.000 2.554 163 W HA 0.585 5.246 4.660 0.001 0.000 0.324 163 W C -1.222 175.373 176.519 0.127 0.000 1.018 163 W CA -0.916 56.505 57.345 0.127 0.000 1.243 163 W CB 1.073 30.571 29.460 0.064 0.000 1.345 163 W HN -0.161 nan 8.180 nan 0.000 0.441 164 V N 4.489 124.532 119.914 0.217 0.000 2.417 164 V HA 0.255 4.375 4.120 0.001 0.000 0.291 164 V C 0.213 176.349 176.094 0.071 0.000 1.024 164 V CA -1.170 61.175 62.300 0.075 0.000 0.861 164 V CB 1.444 33.303 31.823 0.059 0.000 0.985 164 V HN 0.671 nan 8.190 nan 0.000 0.436 165 N N 3.981 122.684 118.700 0.005 0.000 2.710 165 N HA -0.237 4.504 4.740 0.001 0.000 0.249 165 N C 1.219 176.781 175.510 0.086 0.000 1.059 165 N CA 1.540 54.607 53.050 0.028 0.000 0.720 165 N CB -0.982 37.520 38.487 0.024 0.000 0.983 165 N HN 1.538 nan 8.380 nan 0.000 0.544 166 G N -1.644 107.253 108.800 0.161 0.000 2.176 166 G HA2 -0.334 3.626 3.960 0.001 0.000 0.253 166 G HA3 -0.334 3.626 3.960 0.001 0.000 0.253 166 G C -0.026 175.089 174.900 0.359 0.000 0.979 166 G CA 0.790 46.012 45.100 0.204 0.000 0.641 166 G HN 0.499 nan 8.290 nan 0.000 0.530 167 K N 0.489 121.066 120.400 0.296 0.000 2.324 167 K HA 0.420 4.740 4.320 0.001 0.000 0.253 167 K C -0.206 176.337 176.600 -0.096 0.000 0.932 167 K CA -0.749 55.652 56.287 0.191 0.000 0.799 167 K CB 2.148 34.697 32.500 0.081 0.000 1.154 167 K HN 0.269 nan 8.250 nan 0.000 0.425 168 E N 2.118 121.945 120.200 -0.622 0.000 2.384 168 E HA 0.100 4.450 4.350 0.001 0.000 0.266 168 E C -0.658 175.598 176.600 -0.573 0.000 1.012 168 E CA -0.388 55.333 56.400 -1.131 0.000 0.901 168 E CB 0.782 29.618 29.700 -1.440 0.000 0.967 168 E HN 0.341 nan 8.360 nan 0.000 0.435 169 V N 2.013 121.598 119.914 -0.547 0.000 2.864 169 V HA 0.397 4.517 4.120 0.001 0.000 0.314 169 V C 0.103 175.874 176.094 -0.539 0.000 1.073 169 V CA -0.547 61.536 62.300 -0.362 0.000 0.956 169 V CB 1.831 33.542 31.823 -0.187 0.000 1.023 169 V HN 0.825 nan 8.190 nan 0.000 0.435 170 H N 0.750 119.764 119.070 -0.094 0.000 2.926 170 H HA 0.275 4.832 4.556 0.001 0.000 0.249 170 H C 1.269 176.554 175.328 -0.071 0.000 0.963 170 H CA 0.685 56.695 56.048 -0.064 0.000 1.158 170 H CB 0.986 30.715 29.762 -0.056 0.000 1.445 170 H HN 0.693 nan 8.280 nan 0.000 0.452 171 S N 0.222 115.928 115.700 0.010 0.000 2.516 171 S HA 0.299 4.770 4.470 0.001 0.000 0.282 171 S C 1.334 175.870 174.600 -0.106 0.000 1.286 171 S CA 0.888 59.062 58.200 -0.044 0.000 1.066 171 S CB 0.066 63.232 63.200 -0.057 0.000 0.884 171 S HN 0.778 nan 8.310 nan 0.000 0.491 172 G N 2.880 111.617 108.800 -0.105 0.000 2.157 172 G HA2 -0.201 3.760 3.960 0.001 0.000 0.248 172 G HA3 -0.201 3.760 3.960 0.001 0.000 0.248 172 G C -0.033 174.746 174.900 -0.201 0.000 0.979 172 G CA 0.098 45.106 45.100 -0.153 0.000 0.650 172 G HN 0.984 nan 8.290 nan 0.000 0.529 173 V N 0.009 119.834 119.914 -0.148 0.000 2.547 173 V HA 0.732 4.853 4.120 0.001 0.000 0.299 173 V C 0.301 176.385 176.094 -0.016 0.000 1.040 173 V CA -0.364 61.860 62.300 -0.126 0.000 0.913 173 V CB 1.826 33.625 31.823 -0.040 0.000 0.992 173 V HN 0.620 nan 8.190 nan 0.000 0.449 174 C N 3.552 122.868 119.300 0.026 0.000 2.551 174 C HA 0.727 5.187 4.460 0.001 0.000 0.332 174 C C -0.043 175.021 174.990 0.123 0.000 1.139 174 C CA -0.071 58.984 59.018 0.062 0.000 1.328 174 C CB 1.220 28.977 27.740 0.029 0.000 1.903 174 C HN 0.971 nan 8.230 nan 0.000 0.459 175 T N 4.550 119.180 114.554 0.127 0.000 2.824 175 T HA 0.325 4.676 4.350 0.001 0.000 0.282 175 T C -0.883 173.880 174.700 0.106 0.000 0.993 175 T CA -0.286 61.900 62.100 0.143 0.000 0.967 175 T CB 1.033 69.991 68.868 0.151 0.000 0.960 175 T HN 0.694 nan 8.240 nan 0.000 0.441 176 D N 4.659 125.122 120.400 0.106 0.000 2.658 176 D HA -0.003 4.637 4.640 0.001 0.000 0.230 176 D C -1.345 175.006 176.300 0.084 0.000 1.118 176 D CA -0.939 53.115 54.000 0.090 0.000 0.848 176 D CB 0.956 41.817 40.800 0.101 0.000 1.160 176 D HN 0.248 nan 8.370 nan 0.000 0.497 177 P HA -0.105 nan 4.420 nan 0.000 0.214 177 P C 0.112 177.449 177.300 0.061 0.000 1.162 177 P CA 1.235 64.369 63.100 0.056 0.000 0.879 177 P CB 0.340 32.065 31.700 0.040 0.000 0.786 178 Q N -0.302 119.536 119.800 0.064 0.000 2.316 178 Q HA 0.419 4.760 4.340 0.001 0.000 0.264 178 Q C -2.425 173.633 176.000 0.096 0.000 0.987 178 Q CA -2.402 53.443 55.803 0.070 0.000 0.852 178 Q CB 0.366 29.141 28.738 0.063 0.000 1.287 178 Q HN 0.095 nan 8.270 nan 0.000 0.448 179 P HA 0.139 nan 4.420 nan 0.000 0.272 179 P C -0.751 176.656 177.300 0.179 0.000 1.254 179 P CA -0.408 62.792 63.100 0.167 0.000 0.795 179 P CB 0.495 32.286 31.700 0.150 0.000 1.022 180 L N 0.405 121.741 121.223 0.188 0.000 2.342 180 L HA 0.384 4.724 4.340 0.001 0.000 0.271 180 L C 0.323 177.275 176.870 0.136 0.000 1.008 180 L CA -0.464 54.461 54.840 0.141 0.000 0.818 180 L CB 1.228 43.336 42.059 0.081 0.000 1.296 180 L HN 0.230 nan 8.230 nan 0.000 0.427 181 K N 2.679 123.115 120.400 0.060 0.000 2.201 181 K HA 0.245 4.565 4.320 0.001 0.000 0.278 181 K C 0.498 177.031 176.600 -0.111 0.000 1.027 181 K CA -0.629 55.596 56.287 -0.104 0.000 0.909 181 K CB 1.590 34.020 32.500 -0.115 0.000 1.062 181 K HN 0.460 nan 8.250 nan 0.000 0.465 182 E N 2.053 122.149 120.200 -0.173 0.000 2.038 182 E HA -0.207 4.144 4.350 0.001 0.000 0.195 182 E C -0.010 176.523 176.600 -0.112 0.000 1.000 182 E CA 1.489 57.809 56.400 -0.133 0.000 0.803 182 E CB 0.164 29.764 29.700 -0.166 0.000 0.750 182 E HN 0.545 nan 8.360 nan 0.000 0.448 183 Q N 0.719 120.437 119.800 -0.136 0.000 2.464 183 Q HA 0.207 4.547 4.340 0.001 0.000 0.256 183 Q C -2.385 173.557 176.000 -0.098 0.000 1.020 183 Q CA -1.686 54.054 55.803 -0.104 0.000 0.716 183 Q CB 1.976 30.649 28.738 -0.107 0.000 1.230 183 Q HN -0.003 nan 8.270 nan 0.000 0.494 184 P HA 0.192 nan 4.420 nan 0.000 0.214 184 P C -0.299 176.983 177.300 -0.030 0.000 1.807 184 P CA 0.200 63.274 63.100 -0.043 0.000 0.921 184 P CB 0.213 31.901 31.700 -0.020 0.000 1.835 185 A N 0.005 122.801 122.820 -0.040 0.000 2.665 185 A HA 0.343 4.664 4.320 0.001 0.000 0.268 185 A C -0.389 177.174 177.584 -0.035 0.000 1.044 185 A CA 0.028 52.048 52.037 -0.029 0.000 0.993 185 A CB 0.058 19.041 19.000 -0.027 0.000 1.229 185 A HN 0.290 nan 8.150 nan 0.000 0.576 186 L N 0.337 121.530 121.223 -0.051 0.000 2.365 186 L HA 0.513 4.854 4.340 0.001 0.000 0.273 186 L C 0.741 177.578 176.870 -0.054 0.000 1.000 186 L CA -0.512 54.291 54.840 -0.062 0.000 0.819 186 L CB 1.261 43.262 42.059 -0.097 0.000 1.284 186 L HN 0.211 nan 8.230 nan 0.000 0.418 187 N N 1.274 119.953 118.700 -0.035 0.000 2.018 187 N HA -0.151 4.589 4.740 0.001 0.000 0.196 187 N C -0.205 175.297 175.510 -0.013 0.000 1.043 187 N CA 1.606 54.655 53.050 -0.002 0.000 0.856 187 N CB 0.059 38.552 38.487 0.011 0.000 1.042 187 N HN 0.613 nan 8.380 nan 0.000 0.423 188 D N 0.450 120.774 120.400 -0.127 0.000 3.168 188 D HA 0.090 4.730 4.640 0.001 0.000 0.255 188 D C -0.377 175.629 176.300 -0.491 0.000 1.314 188 D CA 0.023 53.789 54.000 -0.391 0.000 0.900 188 D CB -0.151 40.347 40.800 -0.505 0.000 1.072 188 D HN -0.021 nan 8.370 nan 0.000 0.487 189 S N 0.438 115.962 115.700 -0.293 0.000 2.562 189 S HA 0.172 4.642 4.470 0.001 0.000 0.281 189 S C 0.702 175.001 174.600 -0.502 0.000 1.333 189 S CA -0.552 57.435 58.200 -0.355 0.000 1.052 189 S CB 0.699 63.712 63.200 -0.311 0.000 0.884 189 S HN 0.179 nan 8.310 nan 0.000 0.506 190 R N 1.800 122.049 120.500 -0.419 0.000 2.707 190 R HA 0.281 4.622 4.340 0.001 0.000 0.270 190 R C -0.985 174.942 176.300 -0.623 0.000 1.083 190 R CA -0.004 55.865 56.100 -0.385 0.000 1.182 190 R CB 0.323 30.442 30.300 -0.302 0.000 1.084 190 R HN 0.624 nan 8.270 nan 0.000 0.528 191 Y N -1.159 118.849 120.300 -0.486 0.000 2.562 191 Y HA 0.568 5.118 4.550 0.001 0.000 0.343 191 Y C -0.097 175.371 175.900 -0.721 0.000 1.025 191 Y CA -0.898 56.789 58.100 -0.689 0.000 1.082 191 Y CB 2.210 40.060 38.460 -1.016 0.000 1.264 191 Y HN 0.629 nan 8.280 nan 0.000 0.478 192 A N 2.293 125.050 122.820 -0.106 0.000 2.374 192 A HA 0.761 5.082 4.320 0.001 0.000 0.305 192 A C -2.104 175.635 177.584 0.257 0.000 1.053 192 A CA -0.578 51.525 52.037 0.110 0.000 0.726 192 A CB 1.281 20.323 19.000 0.070 0.000 1.229 192 A HN 0.654 nan 8.150 nan 0.000 0.431 193 L N 1.867 123.328 121.223 0.396 0.000 2.354 193 L HA 0.901 5.242 4.340 0.001 0.000 0.264 193 L C -0.145 176.848 176.870 0.206 0.000 1.008 193 L CA 0.006 55.026 54.840 0.301 0.000 0.819 193 L CB 2.274 44.538 42.059 0.341 0.000 1.339 193 L HN 0.786 nan 8.230 nan 0.000 0.420 194 S N 2.261 118.059 115.700 0.162 0.000 2.536 194 S HA 0.856 5.326 4.470 0.001 0.000 0.287 194 S C -1.222 173.475 174.600 0.163 0.000 1.101 194 S CA -0.338 57.951 58.200 0.149 0.000 0.950 194 S CB 1.469 64.741 63.200 0.120 0.000 1.056 194 S HN 0.899 nan 8.310 nan 0.000 0.481 195 S N 2.047 117.876 115.700 0.215 0.000 2.549 195 S HA 0.739 5.210 4.470 0.001 0.000 0.280 195 S C -1.333 173.519 174.600 0.420 0.000 1.109 195 S CA -0.759 57.635 58.200 0.324 0.000 0.905 195 S CB 1.186 64.625 63.200 0.398 0.000 1.081 195 S HN 0.806 nan 8.310 nan 0.000 0.477 196 R N 1.363 122.034 120.500 0.285 0.000 2.637 196 R HA 0.732 5.072 4.340 0.001 0.000 0.291 196 R C -1.490 174.631 176.300 -0.298 0.000 0.963 196 R CA -0.685 55.448 56.100 0.056 0.000 0.901 196 R CB 1.764 32.057 30.300 -0.012 0.000 1.160 196 R HN 0.454 nan 8.270 nan 0.000 0.457 197 L N 1.658 122.498 121.223 -0.640 0.000 2.404 197 L HA 0.520 4.860 4.340 0.001 0.000 0.272 197 L C -1.147 175.418 176.870 -0.507 0.000 0.980 197 L CA -0.281 54.041 54.840 -0.864 0.000 0.836 197 L CB 1.551 42.603 42.059 -1.679 0.000 1.238 197 L HN 0.527 nan 8.230 nan 0.000 0.408 198 R N 3.963 124.260 120.500 -0.338 0.000 2.393 198 R HA 0.858 5.198 4.340 0.001 0.000 0.310 198 R C -1.083 175.114 176.300 -0.173 0.000 0.968 198 R CA -0.544 55.418 56.100 -0.229 0.000 0.867 198 R CB 1.592 31.794 30.300 -0.164 0.000 1.124 198 R HN 0.645 nan 8.270 nan 0.000 0.450 199 V N 0.121 119.970 119.914 -0.108 0.000 3.141 199 V HA 0.613 4.733 4.120 0.001 0.000 0.312 199 V C -0.011 176.110 176.094 0.044 0.000 1.157 199 V CA -1.094 61.190 62.300 -0.027 0.000 1.041 199 V CB 1.697 33.607 31.823 0.145 0.000 1.071 199 V HN 0.884 nan 8.190 nan 0.000 0.441 200 S N 1.038 116.792 115.700 0.090 0.000 2.584 200 S HA 0.539 5.009 4.470 0.001 0.000 0.270 200 S C 1.381 176.115 174.600 0.223 0.000 1.346 200 S CA 0.122 58.399 58.200 0.129 0.000 1.018 200 S CB 1.088 64.365 63.200 0.128 0.000 0.899 200 S HN 1.936 nan 8.310 nan 0.000 0.542 201 A N 2.042 124.968 122.820 0.177 0.000 1.883 201 A HA -0.106 4.214 4.320 0.001 0.000 0.217 201 A C 2.515 180.252 177.584 0.255 0.000 1.186 201 A CA 2.409 54.575 52.037 0.216 0.000 0.624 201 A CB -2.172 16.916 19.000 0.148 0.000 0.822 201 A HN 1.238 nan 8.150 nan 0.000 0.444 202 T N -3.379 111.297 114.554 0.203 0.000 2.788 202 T HA -0.181 4.170 4.350 0.001 0.000 0.268 202 T C 1.741 176.564 174.700 0.205 0.000 1.044 202 T CA 1.539 63.740 62.100 0.169 0.000 1.139 202 T CB -0.578 68.370 68.868 0.132 0.000 0.867 202 T HN 0.309 nan 8.240 nan 0.000 0.454 203 F N 0.735 120.776 119.950 0.151 0.000 2.102 203 F HA 0.020 4.547 4.527 0.001 0.000 0.298 203 F C 2.410 178.379 175.800 0.282 0.000 1.105 203 F CA 1.483 59.595 58.000 0.186 0.000 1.239 203 F CB -0.333 38.783 39.000 0.192 0.000 0.991 203 F HN 0.282 nan 8.300 nan 0.000 0.474 204 W N 1.179 122.667 121.300 0.314 0.000 2.374 204 W HA -0.208 4.452 4.660 0.001 0.000 0.288 204 W C 1.579 178.175 176.519 0.127 0.000 1.218 204 W CA 1.413 58.888 57.345 0.216 0.000 1.245 204 W CB -0.414 29.106 29.460 0.100 0.000 1.126 204 W HN 0.175 nan 8.180 nan 0.000 0.545 205 Q N 0.200 119.984 119.800 -0.027 0.000 2.472 205 Q HA -0.106 4.234 4.340 0.001 0.000 0.208 205 Q C 0.402 176.293 176.000 -0.182 0.000 0.958 205 Q CA 0.337 56.050 55.803 -0.150 0.000 0.932 205 Q CB -0.265 28.482 28.738 0.015 0.000 1.007 205 Q HN -0.024 nan 8.270 nan 0.000 0.508 206 N N 1.277 119.865 118.700 -0.188 0.000 2.437 206 N HA 0.058 4.798 4.740 0.001 0.000 0.243 206 N C -2.091 173.310 175.510 -0.182 0.000 1.041 206 N CA -2.133 50.807 53.050 -0.185 0.000 0.940 206 N CB 1.093 39.438 38.487 -0.237 0.000 1.133 206 N HN -0.072 nan 8.380 nan 0.000 0.506 207 P HA 0.004 nan 4.420 nan 0.000 0.242 207 P C 0.676 178.013 177.300 0.062 0.000 1.197 207 P CA 0.376 63.439 63.100 -0.061 0.000 0.765 207 P CB 0.471 32.121 31.700 -0.084 0.000 0.936 208 R N -0.467 120.040 120.500 0.013 0.000 2.275 208 R HA 0.116 4.457 4.340 0.001 0.000 0.199 208 R C 0.404 176.753 176.300 0.082 0.000 0.989 208 R CA 0.188 56.334 56.100 0.077 0.000 1.016 208 R CB -0.642 29.654 30.300 -0.006 0.000 0.918 208 R HN 0.265 nan 8.270 nan 0.000 0.473 209 N N 1.484 120.141 118.700 -0.070 0.000 2.458 209 N HA -0.012 4.728 4.740 0.001 0.000 0.270 209 N C -0.588 174.706 175.510 -0.359 0.000 1.102 209 N CA 0.114 52.980 53.050 -0.306 0.000 0.967 209 N CB 0.780 38.918 38.487 -0.582 0.000 1.078 209 N HN 0.137 nan 8.380 nan 0.000 0.471 210 H N 1.629 120.280 119.070 -0.698 0.000 2.457 210 H HA 0.489 5.045 4.556 0.001 0.000 0.335 210 H C -1.240 173.598 175.328 -0.816 0.000 1.115 210 H CA -0.496 55.002 56.048 -0.917 0.000 1.219 210 H CB 0.438 29.658 29.762 -0.904 0.000 1.471 210 H HN 0.308 nan 8.280 nan 0.000 0.491 211 F N 3.334 122.872 119.950 -0.686 0.000 2.540 211 F HA 0.482 5.009 4.527 0.001 0.000 0.317 211 F C -0.085 175.513 175.800 -0.337 0.000 1.104 211 F CA -0.860 57.010 58.000 -0.218 0.000 0.913 211 F CB 1.828 40.874 39.000 0.077 0.000 1.170 211 F HN 0.392 nan 8.300 nan 0.000 0.450 212 R N 1.987 122.582 120.500 0.158 0.000 2.514 212 R HA 0.559 4.899 4.340 0.001 0.000 0.296 212 R C -1.690 174.661 176.300 0.086 0.000 1.012 212 R CA -0.470 55.678 56.100 0.081 0.000 0.897 212 R CB 1.502 31.862 30.300 0.099 0.000 1.184 212 R HN 0.913 nan 8.270 nan 0.000 0.440 213 c N 4.583 123.071 118.600 -0.186 0.000 2.394 213 c HA 0.353 4.924 4.570 0.001 0.000 0.362 213 c C -0.177 173.752 174.090 -0.270 0.000 1.268 213 c CA -0.132 55.870 56.329 -0.547 0.000 1.828 213 c CB 0.467 42.497 42.510 -0.800 0.000 2.442 213 c HN 0.867 nan 8.230 nan 0.000 0.549 214 Q N 4.747 124.438 119.800 -0.182 0.000 2.331 214 Q HA 0.653 4.994 4.340 0.001 0.000 0.267 214 Q C -1.645 174.290 176.000 -0.108 0.000 1.006 214 Q CA -0.493 55.249 55.803 -0.102 0.000 0.818 214 Q CB 1.719 30.435 28.738 -0.036 0.000 1.276 214 Q HN 0.683 nan 8.270 nan 0.000 0.450 215 V N 4.137 123.977 119.914 -0.124 0.000 2.350 215 V HA 0.188 4.308 4.120 0.001 0.000 0.285 215 V C -0.465 175.560 176.094 -0.116 0.000 1.014 215 V CA -0.747 61.478 62.300 -0.125 0.000 0.831 215 V CB 1.332 33.055 31.823 -0.166 0.000 1.000 215 V HN 0.773 nan 8.190 nan 0.000 0.433 216 Q N 4.236 123.970 119.800 -0.111 0.000 2.323 216 Q HA 0.323 4.663 4.340 0.001 0.000 0.257 216 Q C -1.150 174.691 176.000 -0.266 0.000 1.022 216 Q CA 0.086 55.762 55.803 -0.211 0.000 0.919 216 Q CB 0.685 29.290 28.738 -0.221 0.000 1.220 216 Q HN 0.591 nan 8.270 nan 0.000 0.427 217 F N 5.181 124.880 119.950 -0.420 0.000 2.404 217 F HA 0.409 4.936 4.527 0.001 0.000 0.354 217 F C -1.509 174.031 175.800 -0.434 0.000 1.122 217 F CA -0.872 56.921 58.000 -0.345 0.000 1.080 217 F CB 0.629 39.502 39.000 -0.212 0.000 1.131 217 F HN 0.513 nan 8.300 nan 0.000 0.471 218 Y N 5.704 125.481 120.300 -0.870 0.000 2.454 218 Y HA 0.546 5.096 4.550 0.001 0.000 0.345 218 Y C 0.681 175.984 175.900 -0.996 0.000 0.970 218 Y CA -0.054 57.624 58.100 -0.704 0.000 1.204 218 Y CB 1.042 39.193 38.460 -0.515 0.000 1.122 218 Y HN 0.767 nan 8.280 nan 0.000 0.514 219 G N 1.795 110.211 108.800 -0.640 0.000 3.392 219 G HA2 0.438 4.398 3.960 0.001 0.000 0.185 219 G HA3 0.438 4.398 3.960 0.001 0.000 0.185 219 G C -0.783 174.048 174.900 -0.115 0.000 1.206 219 G CA -0.618 44.246 45.100 -0.395 0.000 0.776 219 G HN 0.252 nan 8.290 nan 0.000 0.697 220 L N 0.737 121.922 121.223 -0.063 0.000 2.490 220 L HA 0.536 4.876 4.340 0.001 0.000 0.245 220 L C 0.963 177.807 176.870 -0.042 0.000 1.185 220 L CA -0.048 54.765 54.840 -0.046 0.000 0.813 220 L CB 1.334 43.339 42.059 -0.090 0.000 1.233 220 L HN 0.616 nan 8.230 nan 0.000 0.489 221 S N -1.678 114.009 115.700 -0.022 0.000 2.715 221 S HA 0.445 4.915 4.470 0.001 0.000 0.307 221 S C 0.551 175.141 174.600 -0.017 0.000 1.119 221 S CA -0.553 57.638 58.200 -0.016 0.000 0.937 221 S CB 1.335 64.538 63.200 0.005 0.000 1.150 221 S HN 0.495 nan 8.310 nan 0.000 0.521 222 E N 1.550 121.742 120.200 -0.012 0.000 2.085 222 E HA -0.227 4.123 4.350 0.001 0.000 0.194 222 E C 1.420 178.029 176.600 0.016 0.000 0.994 222 E CA 1.590 57.988 56.400 -0.003 0.000 0.801 222 E CB -0.791 28.907 29.700 -0.002 0.000 0.743 222 E HN 0.530 nan 8.360 nan 0.000 0.453 223 N N 1.435 120.145 118.700 0.017 0.000 2.027 223 N HA -0.148 4.592 4.740 0.001 0.000 0.200 223 N C -0.328 175.207 175.510 0.042 0.000 1.042 223 N CA 1.470 54.535 53.050 0.026 0.000 0.871 223 N CB -0.526 37.974 38.487 0.022 0.000 1.063 223 N HN 0.179 nan 8.380 nan 0.000 0.438 224 D N 1.556 121.984 120.400 0.047 0.000 2.583 224 D HA -0.090 4.550 4.640 0.001 0.000 0.232 224 D C 0.207 176.579 176.300 0.121 0.000 1.128 224 D CA 0.458 54.505 54.000 0.078 0.000 0.859 224 D CB 0.283 41.129 40.800 0.076 0.000 1.169 224 D HN 0.356 nan 8.370 nan 0.000 0.481 225 E N 1.804 122.085 120.200 0.135 0.000 2.354 225 E HA 0.136 4.486 4.350 0.001 0.000 0.269 225 E C -0.909 175.863 176.600 0.287 0.000 1.036 225 E CA -0.366 56.127 56.400 0.155 0.000 0.876 225 E CB 1.065 30.819 29.700 0.090 0.000 1.009 225 E HN 0.478 nan 8.360 nan 0.000 0.416 226 W N 4.572 125.870 121.300 -0.003 0.000 2.968 226 W HA 0.098 4.758 4.660 0.001 0.000 0.337 226 W C -0.098 176.415 176.519 -0.010 0.000 1.060 226 W CA -0.407 56.932 57.345 -0.010 0.000 1.240 226 W CB 1.775 31.228 29.460 -0.011 0.000 1.370 226 W HN 0.702 nan 8.180 nan 0.000 0.459 227 T N -0.326 113.873 114.554 -0.592 0.000 3.018 227 T HA 0.066 4.417 4.350 0.001 0.000 0.246 227 T C 0.727 175.129 174.700 -0.497 0.000 1.026 227 T CA 0.209 62.063 62.100 -0.409 0.000 1.081 227 T CB 0.164 68.851 68.868 -0.302 0.000 0.970 227 T HN 0.356 nan 8.240 nan 0.000 0.475 228 Q N 1.924 121.176 119.800 -0.914 0.000 2.369 228 Q HA 0.036 4.377 4.340 0.001 0.000 0.295 228 Q C 0.470 176.370 176.000 -0.167 0.000 1.075 228 Q CA 0.234 55.706 55.803 -0.553 0.000 0.941 228 Q CB 0.629 28.973 28.738 -0.657 0.000 1.260 228 Q HN 0.357 nan 8.270 nan 0.000 0.417 229 D N 1.506 121.889 120.400 -0.028 0.000 2.178 229 D HA -0.083 4.558 4.640 0.001 0.000 0.202 229 D C 0.347 176.741 176.300 0.157 0.000 0.974 229 D CA 0.729 54.767 54.000 0.062 0.000 0.841 229 D CB 0.309 41.131 40.800 0.036 0.000 0.953 229 D HN 0.476 nan 8.370 nan 0.000 0.478 230 R N 0.712 121.336 120.500 0.206 0.000 2.756 230 R HA 0.364 4.705 4.340 0.001 0.000 0.264 230 R C 0.306 176.793 176.300 0.312 0.000 1.026 230 R CA -0.317 55.924 56.100 0.235 0.000 1.121 230 R CB 0.256 30.698 30.300 0.236 0.000 0.999 230 R HN -0.171 nan 8.270 nan 0.000 0.449 231 A N 2.239 125.139 122.820 0.133 0.000 2.561 231 A HA -0.024 4.297 4.320 0.001 0.000 0.234 231 A C 0.251 177.705 177.584 -0.217 0.000 1.055 231 A CA -0.110 51.935 52.037 0.014 0.000 0.756 231 A CB 0.100 19.084 19.000 -0.026 0.000 0.986 231 A HN 0.774 nan 8.150 nan 0.000 0.505 232 K N 3.432 123.552 120.400 -0.467 0.000 2.453 232 K HA 0.058 4.379 4.320 0.001 0.000 0.280 232 K C -1.984 174.207 176.600 -0.682 0.000 1.045 232 K CA -0.958 54.671 56.287 -1.096 0.000 1.059 232 K CB 0.402 32.515 32.500 -0.646 0.000 0.901 232 K HN 0.434 nan 8.250 nan 0.000 0.475 233 P HA -0.003 nan 4.420 nan 0.000 0.225 233 P C -0.006 177.234 177.300 -0.099 0.000 1.768 233 P CA -0.272 62.635 63.100 -0.321 0.000 0.943 233 P CB -0.381 31.142 31.700 -0.294 0.000 1.936 234 V N -1.208 118.628 119.914 -0.130 0.000 3.237 234 V HA 0.215 4.335 4.120 0.001 0.000 0.305 234 V C 0.635 176.747 176.094 0.030 0.000 1.096 234 V CA -0.216 62.045 62.300 -0.065 0.000 1.130 234 V CB -0.690 31.082 31.823 -0.084 0.000 1.048 234 V HN 0.151 nan 8.190 nan 0.000 0.484 235 T N 4.892 119.416 114.554 -0.050 0.000 2.866 235 T HA 0.337 4.688 4.350 0.001 0.000 0.293 235 T C 0.060 174.714 174.700 -0.076 0.000 1.005 235 T CA 0.716 62.744 62.100 -0.120 0.000 1.162 235 T CB -0.435 68.342 68.868 -0.152 0.000 0.968 235 T HN 1.101 nan 8.240 nan 0.000 0.530 236 Q N 2.051 121.811 119.800 -0.066 0.000 2.841 236 Q HA 0.595 4.936 4.340 0.001 0.000 0.309 236 Q C -1.849 174.099 176.000 -0.087 0.000 0.868 236 Q CA -1.055 54.712 55.803 -0.060 0.000 0.760 236 Q CB 1.162 29.892 28.738 -0.013 0.000 1.454 236 Q HN 0.519 nan 8.270 nan 0.000 0.449 237 I N 1.588 122.102 120.570 -0.093 0.000 2.418 237 I HA 0.481 4.651 4.170 0.001 0.000 0.287 237 I C -1.074 174.987 176.117 -0.094 0.000 1.008 237 I CA -1.115 60.119 61.300 -0.110 0.000 1.104 237 I CB 2.133 40.053 38.000 -0.133 0.000 1.264 237 I HN 0.404 nan 8.210 nan 0.000 0.438 238 V N 5.113 124.969 119.914 -0.097 0.000 2.495 238 V HA 0.546 4.666 4.120 0.001 0.000 0.298 238 V C -0.213 175.819 176.094 -0.104 0.000 1.031 238 V CA -0.388 61.856 62.300 -0.093 0.000 0.871 238 V CB 1.815 33.582 31.823 -0.094 0.000 0.988 238 V HN 0.745 nan 8.190 nan 0.000 0.432 239 S N 2.539 118.183 115.700 -0.093 0.000 2.569 239 S HA 0.937 5.407 4.470 0.001 0.000 0.280 239 S C -0.889 173.662 174.600 -0.081 0.000 1.111 239 S CA 0.075 58.216 58.200 -0.100 0.000 0.887 239 S CB 1.900 65.040 63.200 -0.099 0.000 1.095 239 S HN 1.314 nan 8.310 nan 0.000 0.476 240 A N 2.585 125.350 122.820 -0.092 0.000 2.520 240 A HA 0.801 5.122 4.320 0.001 0.000 0.298 240 A C -1.160 176.387 177.584 -0.062 0.000 1.051 240 A CA -0.764 51.229 52.037 -0.074 0.000 0.690 240 A CB 1.375 20.311 19.000 -0.105 0.000 1.281 240 A HN 0.834 nan 8.150 nan 0.000 0.402 241 E N 0.682 120.865 120.200 -0.029 0.000 2.392 241 E HA 0.846 5.196 4.350 0.001 0.000 0.269 241 E C -0.610 175.983 176.600 -0.011 0.000 0.924 241 E CA -1.032 55.328 56.400 -0.068 0.000 0.784 241 E CB 2.330 31.967 29.700 -0.105 0.000 1.292 241 E HN 1.313 nan 8.360 nan 0.000 0.447 242 A N 0.948 123.725 122.820 -0.071 0.000 2.572 242 A HA 0.624 4.944 4.320 0.001 0.000 0.295 242 A C -2.146 175.491 177.584 0.087 0.000 1.072 242 A CA -0.888 51.235 52.037 0.142 0.000 0.691 242 A CB 0.905 20.055 19.000 0.250 0.000 1.291 242 A HN 0.601 nan 8.150 nan 0.000 0.404 243 W N 0.330 121.784 121.300 0.257 0.000 2.719 243 W HA 0.586 5.246 4.660 0.001 0.000 0.352 243 W C 0.850 177.319 176.519 -0.084 0.000 1.085 243 W CA 0.024 57.477 57.345 0.179 0.000 1.187 243 W CB 1.514 31.017 29.460 0.072 0.000 1.417 243 W HN 1.082 nan 8.180 nan 0.000 0.557 244 G N 1.405 110.242 108.800 0.063 0.000 2.484 244 G HA2 0.283 4.243 3.960 0.001 0.000 0.235 244 G HA3 0.283 4.243 3.960 0.001 0.000 0.235 244 G C -0.804 173.683 174.900 -0.687 0.000 1.282 244 G CA -0.509 44.201 45.100 -0.649 0.000 0.857 244 G HN 0.416 nan 8.290 nan 0.000 0.571 245 R N 1.863 121.689 120.500 -1.124 0.000 2.275 245 R HA 0.518 4.858 4.340 0.001 0.000 0.326 245 R C 1.259 177.383 176.300 -0.293 0.000 0.973 245 R CA 0.244 56.068 56.100 -0.459 0.000 0.854 245 R CB 0.666 30.881 30.300 -0.141 0.000 1.156 245 R HN 0.508 nan 8.270 nan 0.000 0.487 246 A N 3.688 126.406 122.820 -0.170 0.000 1.896 246 A HA -0.202 4.118 4.320 0.001 0.000 0.220 246 A C 0.644 178.205 177.584 -0.039 0.000 1.206 246 A CA 1.830 53.811 52.037 -0.094 0.000 0.647 246 A CB -1.038 17.924 19.000 -0.064 0.000 0.828 246 A HN 0.993 nan 8.150 nan 0.000 0.455 247 D N 0.000 120.394 120.400 -0.010 0.000 6.856 247 D HA 0.000 4.640 4.640 0.001 0.000 0.175 247 D CA 0.000 54.023 54.000 0.038 0.000 0.868 247 D CB 0.000 40.852 40.800 0.088 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683