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_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 0.000 175.908 176.300 -0.653 0.000 2.045 3 D CA 0.000 53.743 54.000 -0.429 0.000 0.868 3 D CB 0.000 40.525 40.800 -0.459 0.000 0.688 4 I N 1.308 121.457 120.570 -0.702 0.000 2.441 4 I HA 0.550 4.715 4.170 -0.009 0.000 0.295 4 I C -1.354 174.365 176.117 -0.662 0.000 0.994 4 I CA -0.372 60.620 61.300 -0.514 0.000 1.144 4 I CB 0.673 38.550 38.000 -0.204 0.000 1.314 4 I HN 0.368 nan 8.210 nan 0.000 0.445 5 Y N 4.838 125.141 120.300 0.005 0.000 2.536 5 Y HA 0.611 5.156 4.550 -0.008 0.000 0.347 5 Y C -0.587 175.336 175.900 0.039 0.000 1.000 5 Y CA -0.807 57.308 58.100 0.025 0.000 1.051 5 Y CB 1.768 40.248 38.460 0.033 0.000 1.259 5 Y HN 0.394 nan 8.280 nan 0.000 0.468 6 Q N 1.260 121.183 119.800 0.205 0.000 2.289 6 Q HA 0.624 4.959 4.340 -0.009 0.000 0.270 6 Q C -1.563 174.518 176.000 0.136 0.000 1.038 6 Q CA -0.895 55.004 55.803 0.160 0.000 0.812 6 Q CB 3.020 31.830 28.738 0.120 0.000 1.300 6 Q HN 0.817 nan 8.270 nan 0.000 0.427 7 T N -0.585 114.050 114.554 0.135 0.000 2.933 7 T HA 0.603 4.948 4.350 -0.009 0.000 0.305 7 T C -2.766 171.979 174.700 0.074 0.000 1.092 7 T CA -1.738 60.415 62.100 0.088 0.000 1.008 7 T CB 1.810 70.723 68.868 0.075 0.000 1.102 7 T HN 0.254 nan 8.240 nan 0.000 0.469 8 P HA 0.343 nan 4.420 nan 0.000 0.274 8 P C 0.508 177.798 177.300 -0.016 0.000 1.256 8 P CA -0.625 62.496 63.100 0.036 0.000 0.795 8 P CB 1.158 32.886 31.700 0.046 0.000 1.038 9 R N -0.156 120.299 120.500 -0.075 0.000 2.093 9 R HA 0.030 4.365 4.340 -0.009 0.000 0.224 9 R C 0.211 176.138 176.300 -0.620 0.000 1.101 9 R CA 1.365 57.276 56.100 -0.314 0.000 0.979 9 R CB -0.299 29.802 30.300 -0.331 0.000 0.877 9 R HN 0.578 nan 8.270 nan 0.000 0.441 10 Y N -0.834 119.329 120.300 -0.227 0.000 2.477 10 Y HA 0.537 5.081 4.550 -0.009 0.000 0.347 10 Y C -0.389 175.526 175.900 0.025 0.000 0.981 10 Y CA -0.757 57.227 58.100 -0.193 0.000 1.033 10 Y CB 2.306 40.547 38.460 -0.364 0.000 1.245 10 Y HN -0.204 nan 8.280 nan 0.000 0.455 11 L N 3.300 124.702 121.223 0.298 0.000 2.562 11 L HA 0.594 4.929 4.340 -0.009 0.000 0.266 11 L C -1.888 175.091 176.870 0.181 0.000 0.949 11 L CA -0.783 54.169 54.840 0.187 0.000 0.879 11 L CB 1.808 43.921 42.059 0.090 0.000 1.278 11 L HN 0.559 nan 8.230 nan 0.000 0.404 12 V N 6.388 126.337 119.914 0.059 0.000 2.459 12 V HA 0.657 4.772 4.120 -0.009 0.000 0.295 12 V C -0.759 175.358 176.094 0.038 0.000 1.029 12 V CA -0.291 62.000 62.300 -0.015 0.000 0.874 12 V CB 1.938 33.676 31.823 -0.141 0.000 0.985 12 V HN 0.643 nan 8.190 nan 0.000 0.438 13 I N 4.788 125.398 120.570 0.066 0.000 2.752 13 I HA 0.750 4.915 4.170 -0.009 0.000 0.295 13 I C 0.601 176.777 176.117 0.098 0.000 1.219 13 I CA -0.254 61.090 61.300 0.073 0.000 1.030 13 I CB 2.056 40.086 38.000 0.051 0.000 1.259 13 I HN 0.755 nan 8.210 nan 0.000 0.423 14 G N 3.339 112.196 108.800 0.095 0.000 2.716 14 G HA2 0.242 4.197 3.960 -0.009 0.000 0.251 14 G HA3 0.242 4.197 3.960 -0.009 0.000 0.251 14 G C -0.168 174.784 174.900 0.086 0.000 1.224 14 G CA -0.131 45.027 45.100 0.096 0.000 0.891 14 G HN 0.574 nan 8.290 nan 0.000 0.561 15 T N -1.188 113.414 114.554 0.080 0.000 2.882 15 T HA 0.450 4.794 4.350 -0.009 0.000 0.287 15 T C 1.513 176.250 174.700 0.061 0.000 1.014 15 T CA 1.505 63.652 62.100 0.078 0.000 1.049 15 T CB 0.466 69.373 68.868 0.066 0.000 1.001 15 T HN 1.874 nan 8.240 nan 0.000 0.525 16 G N 2.201 111.040 108.800 0.065 0.000 2.168 16 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.263 16 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.263 16 G C 0.108 175.028 174.900 0.034 0.000 0.977 16 G CA 0.459 45.587 45.100 0.047 0.000 0.659 16 G HN 0.693 nan 8.290 nan 0.000 0.533 17 K N 0.312 120.732 120.400 0.034 0.000 2.110 17 K HA 0.442 4.757 4.320 -0.009 0.000 0.263 17 K C 0.530 177.122 176.600 -0.014 0.000 0.975 17 K CA -0.744 55.550 56.287 0.012 0.000 0.895 17 K CB 1.333 33.844 32.500 0.018 0.000 1.060 17 K HN 0.138 nan 8.250 nan 0.000 0.448 18 K N 2.574 122.956 120.400 -0.031 0.000 2.355 18 K HA 0.192 4.507 4.320 -0.009 0.000 0.270 18 K C -0.655 175.892 176.600 -0.090 0.000 1.003 18 K CA 0.178 56.426 56.287 -0.064 0.000 0.957 18 K CB 0.410 32.876 32.500 -0.057 0.000 0.939 18 K HN 0.444 nan 8.250 nan 0.000 0.482 19 I N 1.880 122.363 120.570 -0.145 0.000 2.656 19 I HA 0.183 4.348 4.170 -0.009 0.000 0.292 19 I C -0.938 175.048 176.117 -0.220 0.000 1.144 19 I CA -0.693 60.501 61.300 -0.177 0.000 1.038 19 I CB 2.559 40.419 38.000 -0.235 0.000 1.244 19 I HN 0.487 nan 8.210 nan 0.000 0.420 20 T N 6.415 120.858 114.554 -0.186 0.000 2.840 20 T HA 0.563 4.908 4.350 -0.009 0.000 0.287 20 T C -0.483 174.110 174.700 -0.180 0.000 0.991 20 T CA -0.503 61.477 62.100 -0.199 0.000 0.964 20 T CB 1.127 69.912 68.868 -0.137 0.000 0.954 20 T HN 0.264 nan 8.240 nan 0.000 0.438 21 L N 3.420 124.492 121.223 -0.251 0.000 2.276 21 L HA 0.447 4.782 4.340 -0.009 0.000 0.286 21 L C 0.345 177.252 176.870 0.061 0.000 1.024 21 L CA -1.035 53.724 54.840 -0.136 0.000 0.826 21 L CB 0.891 42.778 42.059 -0.287 0.000 1.211 21 L HN 0.470 nan 8.230 nan 0.000 0.422 22 E N 2.032 122.310 120.200 0.130 0.000 2.354 22 E HA 0.195 4.539 4.350 -0.009 0.000 0.269 22 E C -0.711 176.076 176.600 0.311 0.000 1.036 22 E CA -0.186 56.329 56.400 0.191 0.000 0.876 22 E CB 2.289 32.057 29.700 0.114 0.000 1.009 22 E HN 0.516 nan 8.360 nan 0.000 0.416 23 c N 2.563 121.360 118.600 0.328 0.000 2.505 23 c HA 0.484 5.049 4.570 -0.009 0.000 0.342 23 c C -0.577 173.668 174.090 0.258 0.000 1.121 23 c CA -0.274 56.203 56.329 0.246 0.000 1.306 23 c CB 0.251 42.824 42.510 0.106 0.000 1.897 23 c HN 0.622 nan 8.230 nan 0.000 0.446 24 S N 4.533 120.377 115.700 0.239 0.000 2.532 24 S HA 0.751 5.216 4.470 -0.009 0.000 0.301 24 S C -1.248 173.434 174.600 0.137 0.000 1.083 24 S CA -0.396 57.929 58.200 0.209 0.000 1.025 24 S CB 1.688 65.053 63.200 0.275 0.000 1.056 24 S HN 0.894 nan 8.310 nan 0.000 0.494 25 Q N 1.395 121.209 119.800 0.023 0.000 2.289 25 Q HA 0.388 4.723 4.340 -0.009 0.000 0.270 25 Q C -1.326 174.621 176.000 -0.088 0.000 1.038 25 Q CA -0.509 55.263 55.803 -0.053 0.000 0.812 25 Q CB 1.691 30.383 28.738 -0.077 0.000 1.300 25 Q HN 0.649 nan 8.270 nan 0.000 0.427 26 T N 3.991 118.489 114.554 -0.093 0.000 3.266 26 T HA 0.268 4.613 4.350 -0.009 0.000 0.278 26 T C 0.966 175.558 174.700 -0.180 0.000 1.010 26 T CA -0.098 61.947 62.100 -0.092 0.000 0.909 26 T CB -0.102 68.774 68.868 0.012 0.000 1.122 26 T HN 0.569 nan 8.240 nan 0.000 0.536 27 M N 0.725 120.121 119.600 -0.339 0.000 2.495 27 M HA 0.297 4.772 4.480 -0.009 0.000 0.237 27 M C 1.695 177.755 176.300 -0.399 0.000 1.131 27 M CA 0.106 55.110 55.300 -0.494 0.000 1.032 27 M CB 0.312 32.326 32.600 -0.976 0.000 1.513 27 M HN 0.420 nan 8.290 nan 0.000 0.488 28 G N 0.856 109.507 108.800 -0.249 0.000 2.160 28 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.251 28 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.251 28 G C -0.262 174.643 174.900 0.009 0.000 1.008 28 G CA -0.085 44.956 45.100 -0.098 0.000 0.724 28 G HN 0.611 nan 8.290 nan 0.000 0.514 29 H N -0.219 118.836 119.070 -0.025 0.000 2.707 29 H HA 0.263 4.814 4.556 -0.008 0.000 0.359 29 H C 0.948 176.258 175.328 -0.030 0.000 1.113 29 H CA -0.276 55.774 56.048 0.004 0.000 1.422 29 H CB 1.013 30.785 29.762 0.016 0.000 1.443 29 H HN 0.121 nan 8.280 nan 0.000 0.591 30 D N 1.416 121.884 120.400 0.113 0.000 2.320 30 D HA -0.044 4.591 4.640 -0.009 0.000 0.228 30 D C 0.438 176.669 176.300 -0.115 0.000 0.978 30 D CA 0.784 54.783 54.000 -0.001 0.000 0.905 30 D CB 0.252 41.063 40.800 0.019 0.000 1.051 30 D HN 0.365 nan 8.370 nan 0.000 0.471 31 K N 0.907 121.204 120.400 -0.173 0.000 2.379 31 K HA 0.222 4.537 4.320 -0.009 0.000 0.284 31 K C -0.316 176.009 176.600 -0.458 0.000 1.044 31 K CA 0.253 56.312 56.287 -0.380 0.000 0.974 31 K CB 0.532 32.763 32.500 -0.449 0.000 0.962 31 K HN -0.006 nan 8.250 nan 0.000 0.474 32 M N 3.676 122.880 119.600 -0.660 0.000 2.591 32 M HA 0.382 4.857 4.480 -0.009 0.000 0.306 32 M C -1.412 174.531 176.300 -0.596 0.000 1.190 32 M CA -0.905 54.056 55.300 -0.565 0.000 0.889 32 M CB 1.835 34.067 32.600 -0.613 0.000 1.728 32 M HN 0.459 nan 8.290 nan 0.000 0.458 33 Y N -0.852 119.444 120.300 -0.008 0.000 2.581 33 Y HA 0.538 5.083 4.550 -0.009 0.000 0.345 33 Y C -1.392 174.577 175.900 0.115 0.000 1.036 33 Y CA -0.869 57.291 58.100 0.098 0.000 1.042 33 Y CB 1.527 39.931 38.460 -0.093 0.000 1.289 33 Y HN 0.637 nan 8.280 nan 0.000 0.471 34 W N 1.524 123.000 121.300 0.292 0.000 2.739 34 W HA 0.632 5.286 4.660 -0.009 0.000 0.331 34 W C -1.560 174.970 176.519 0.018 0.000 1.049 34 W CA -0.597 56.870 57.345 0.202 0.000 1.234 34 W CB 1.399 30.950 29.460 0.151 0.000 1.404 34 W HN 0.368 nan 8.180 nan 0.000 0.477 35 Y N 1.666 122.300 120.300 0.557 0.000 2.509 35 Y HA 0.407 4.952 4.550 -0.009 0.000 0.341 35 Y C 0.056 176.152 175.900 0.328 0.000 1.038 35 Y CA -1.156 57.175 58.100 0.384 0.000 1.089 35 Y CB 2.057 40.689 38.460 0.286 0.000 1.241 35 Y HN 0.247 nan 8.280 nan 0.000 0.468 36 Q N 2.563 122.564 119.800 0.334 0.000 2.337 36 Q HA 0.430 4.765 4.340 -0.009 0.000 0.266 36 Q C -1.691 174.354 176.000 0.075 0.000 1.023 36 Q CA -0.852 54.958 55.803 0.012 0.000 0.829 36 Q CB 2.153 30.859 28.738 -0.053 0.000 1.306 36 Q HN 0.838 nan 8.270 nan 0.000 0.449 37 Q N 3.145 122.915 119.800 -0.050 0.000 2.263 37 Q HA 0.269 4.604 4.340 -0.009 0.000 0.266 37 Q C -1.586 174.397 176.000 -0.029 0.000 1.002 37 Q CA -0.665 55.139 55.803 0.002 0.000 0.790 37 Q CB 1.670 30.394 28.738 -0.023 0.000 1.272 37 Q HN 0.631 nan 8.270 nan 0.000 0.435 38 D N 4.919 125.332 120.400 0.022 0.000 2.302 38 D HA 0.255 4.890 4.640 -0.009 0.000 0.248 38 D C -2.377 173.930 176.300 0.012 0.000 1.094 38 D CA -1.432 52.580 54.000 0.020 0.000 0.897 38 D CB 1.230 42.058 40.800 0.046 0.000 1.200 38 D HN 0.296 nan 8.370 nan 0.000 0.429 39 P HA 0.151 nan 4.420 nan 0.000 0.261 39 P C 0.757 178.064 177.300 0.012 0.000 1.203 39 P CA 0.380 63.485 63.100 0.010 0.000 0.767 39 P CB 0.559 32.275 31.700 0.027 0.000 0.785 40 G N 1.985 110.782 108.800 -0.006 0.000 2.176 40 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.232 40 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.232 40 G C 0.106 174.997 174.900 -0.014 0.000 0.986 40 G CA -0.341 44.755 45.100 -0.008 0.000 0.643 40 G HN 0.373 nan 8.290 nan 0.000 0.522 41 M N 0.651 120.243 119.600 -0.013 0.000 2.849 41 M HA 0.515 4.990 4.480 -0.009 0.000 0.299 41 M C 0.723 176.987 176.300 -0.060 0.000 1.223 41 M CA -1.002 54.291 55.300 -0.012 0.000 0.856 41 M CB 0.688 33.312 32.600 0.040 0.000 1.680 41 M HN 0.428 nan 8.290 nan 0.000 0.506 42 E N 0.435 120.573 120.200 -0.104 0.000 2.391 42 E HA 0.456 4.801 4.350 -0.009 0.000 0.255 42 E C -1.074 175.365 176.600 -0.268 0.000 1.187 42 E CA -0.533 55.740 56.400 -0.212 0.000 0.941 42 E CB 0.405 29.939 29.700 -0.278 0.000 1.010 42 E HN 0.450 nan 8.360 nan 0.000 0.458 43 L N 2.432 123.509 121.223 -0.244 0.000 2.283 43 L HA 0.200 4.535 4.340 -0.009 0.000 0.287 43 L C -0.056 176.779 176.870 -0.059 0.000 1.073 43 L CA -0.416 54.354 54.840 -0.116 0.000 0.822 43 L CB 0.201 42.143 42.059 -0.196 0.000 1.186 43 L HN 0.443 nan 8.230 nan 0.000 0.436 44 H N 4.790 123.979 119.070 0.198 0.000 2.552 44 H HA 0.223 4.774 4.556 -0.009 0.000 0.311 44 H C -0.283 175.193 175.328 0.247 0.000 1.071 44 H CA -0.636 55.521 56.048 0.182 0.000 1.307 44 H CB 2.369 32.190 29.762 0.099 0.000 1.416 44 H HN 0.389 nan 8.280 nan 0.000 0.464 45 L N 5.585 126.971 121.223 0.272 0.000 2.367 45 L HA 0.079 4.413 4.340 -0.009 0.000 0.275 45 L C 1.000 177.907 176.870 0.063 0.000 1.129 45 L CA 0.227 55.070 54.840 0.005 0.000 0.839 45 L CB 0.283 42.316 42.059 -0.043 0.000 1.133 45 L HN 0.747 nan 8.230 nan 0.000 0.453 46 I N 1.243 121.844 120.570 0.052 0.000 3.971 46 I HA 0.258 4.423 4.170 -0.009 0.000 0.303 46 I C 0.350 176.308 176.117 -0.266 0.000 1.233 46 I CA -0.288 60.995 61.300 -0.029 0.000 1.346 46 I CB 0.442 38.488 38.000 0.076 0.000 1.273 46 I HN 0.516 nan 8.210 nan 0.000 0.448 47 H N 0.208 119.407 119.070 0.215 0.000 3.008 47 H HA 0.540 5.091 4.556 -0.009 0.000 0.354 47 H C -1.729 173.843 175.328 0.406 0.000 1.252 47 H CA -0.379 55.809 56.048 0.232 0.000 1.117 47 H CB 2.405 32.267 29.762 0.167 0.000 1.857 47 H HN 0.192 nan 8.280 nan 0.000 0.547 48 Y N -1.427 119.053 120.300 0.300 0.000 2.744 48 Y HA 0.643 5.188 4.550 -0.009 0.000 0.330 48 Y C -1.007 174.822 175.900 -0.119 0.000 1.263 48 Y CA -0.962 57.170 58.100 0.054 0.000 1.065 48 Y CB 1.721 40.015 38.460 -0.277 0.000 1.306 48 Y HN 0.524 nan 8.280 nan 0.000 0.459 49 S N -0.757 114.702 115.700 -0.402 0.000 2.533 49 S HA 0.428 4.893 4.470 -0.009 0.000 0.271 49 S C -1.415 172.898 174.600 -0.479 0.000 1.143 49 S CA -0.583 57.327 58.200 -0.483 0.000 0.891 49 S CB 0.770 63.547 63.200 -0.706 0.000 1.105 49 S HN 0.735 nan 8.310 nan 0.000 0.468 50 Y N 2.694 122.886 120.300 -0.180 0.000 2.497 50 Y HA 0.475 5.020 4.550 -0.008 0.000 0.265 50 Y C 1.632 177.445 175.900 -0.146 0.000 1.111 50 Y CA 0.788 58.801 58.100 -0.145 0.000 1.288 50 Y CB 0.829 39.241 38.460 -0.080 0.000 1.082 50 Y HN 0.965 nan 8.280 nan 0.000 0.536 51 G N -1.326 107.464 108.800 -0.016 0.000 2.360 51 G HA2 0.138 4.093 3.960 -0.009 0.000 0.276 51 G HA3 0.138 4.093 3.960 -0.009 0.000 0.276 51 G C 0.396 175.273 174.900 -0.039 0.000 1.256 51 G CA -0.272 44.808 45.100 -0.033 0.000 0.890 51 G HN -0.032 nan 8.290 nan 0.000 0.486 52 V N -0.418 119.486 119.914 -0.017 0.000 2.255 52 V HA -0.296 3.819 4.120 -0.009 0.000 0.258 52 V C 1.590 177.686 176.094 0.004 0.000 1.069 52 V CA 2.515 64.812 62.300 -0.005 0.000 1.082 52 V CB -0.675 31.150 31.823 0.004 0.000 0.707 52 V HN 0.640 nan 8.190 nan 0.000 0.466 53 N N -0.119 118.586 118.700 0.009 0.000 2.282 53 N HA 0.231 4.966 4.740 -0.009 0.000 0.240 53 N C 0.165 175.688 175.510 0.021 0.000 1.182 53 N CA 0.337 53.398 53.050 0.017 0.000 0.874 53 N CB 1.037 39.534 38.487 0.015 0.000 1.126 53 N HN 0.547 nan 8.380 nan 0.000 0.516 54 S N 0.212 115.923 115.700 0.020 0.000 2.537 54 S HA 0.413 4.877 4.470 -0.009 0.000 0.275 54 S C -0.246 174.357 174.600 0.005 0.000 1.272 54 S CA 0.271 58.496 58.200 0.041 0.000 1.050 54 S CB 0.691 63.972 63.200 0.135 0.000 0.961 54 S HN 0.072 nan 8.310 nan 0.000 0.496 55 T N 5.097 119.653 114.554 0.003 0.000 3.109 55 T HA 0.440 4.784 4.350 -0.009 0.000 0.311 55 T C -1.509 173.147 174.700 -0.073 0.000 1.011 55 T CA -0.738 61.360 62.100 -0.003 0.000 1.026 55 T CB 1.115 70.011 68.868 0.046 0.000 1.047 55 T HN 0.621 nan 8.240 nan 0.000 0.448 56 E N 2.059 122.129 120.200 -0.218 0.000 2.392 56 E HA 0.581 4.926 4.350 -0.009 0.000 0.269 56 E C -0.834 175.649 176.600 -0.195 0.000 0.924 56 E CA -1.026 55.173 56.400 -0.335 0.000 0.784 56 E CB 2.239 31.454 29.700 -0.809 0.000 1.292 56 E HN 0.299 nan 8.360 nan 0.000 0.447 57 K N -0.152 120.186 120.400 -0.103 0.000 2.123 57 K HA 0.638 4.953 4.320 -0.009 0.000 0.248 57 K C 0.264 176.881 176.600 0.030 0.000 0.969 57 K CA -0.431 55.811 56.287 -0.074 0.000 0.882 57 K CB 1.424 33.891 32.500 -0.055 0.000 1.080 57 K HN 0.563 nan 8.250 nan 0.000 0.441 58 G N -0.230 108.562 108.800 -0.014 0.000 2.552 58 G HA2 0.101 4.056 3.960 -0.009 0.000 0.318 58 G HA3 0.101 4.056 3.960 -0.009 0.000 0.318 58 G C -0.168 174.768 174.900 0.059 0.000 1.240 58 G CA -0.687 44.476 45.100 0.105 0.000 1.002 58 G HN 0.789 nan 8.290 nan 0.000 0.493 59 D N -1.815 118.635 120.400 0.084 0.000 2.384 59 D HA -0.025 4.610 4.640 -0.009 0.000 0.222 59 D C 0.537 176.870 176.300 0.055 0.000 0.976 59 D CA 0.315 54.360 54.000 0.075 0.000 0.915 59 D CB 0.156 41.012 40.800 0.093 0.000 0.896 59 D HN 0.080 nan 8.370 nan 0.000 0.523 60 L N 0.470 121.714 121.223 0.035 0.000 2.349 60 L HA 0.398 4.733 4.340 -0.009 0.000 0.278 60 L C -0.866 175.981 176.870 -0.038 0.000 0.996 60 L CA -0.646 54.192 54.840 -0.004 0.000 0.825 60 L CB 2.099 44.145 42.059 -0.021 0.000 1.243 60 L HN -0.203 nan 8.230 nan 0.000 0.412 61 S N 2.256 117.937 115.700 -0.031 0.000 2.513 61 S HA 0.737 5.202 4.470 -0.009 0.000 0.276 61 S C -0.105 174.491 174.600 -0.006 0.000 1.254 61 S CA -0.509 57.672 58.200 -0.033 0.000 1.053 61 S CB 0.954 64.148 63.200 -0.011 0.000 0.958 61 S HN 0.755 nan 8.310 nan 0.000 0.491 62 S N 2.320 118.030 115.700 0.016 0.000 2.811 62 S HA 0.589 5.054 4.470 -0.009 0.000 0.311 62 S C -0.720 173.936 174.600 0.093 0.000 1.152 62 S CA -1.101 57.140 58.200 0.069 0.000 0.864 62 S CB 0.725 63.994 63.200 0.115 0.000 1.226 62 S HN 0.524 nan 8.310 nan 0.000 0.541 66 T N -1.079 113.330 114.554 -0.243 0.000 2.896 66 T HA 0.900 5.245 4.350 -0.009 0.000 0.297 66 T C -0.082 174.256 174.700 -0.603 0.000 1.108 66 T CA -0.347 61.507 62.100 -0.410 0.000 1.004 66 T CB 0.987 69.735 68.868 -0.200 0.000 1.159 66 T HN 2.082 nan 8.240 nan 0.000 0.499 67 V N -1.644 117.910 119.914 -0.600 0.000 3.141 67 V HA 1.009 5.124 4.120 -0.009 0.000 0.312 67 V C -0.421 175.577 176.094 -0.160 0.000 1.157 67 V CA -0.772 61.253 62.300 -0.459 0.000 1.041 67 V CB 1.504 32.972 31.823 -0.590 0.000 1.071 67 V HN 1.505 nan 8.190 nan 0.000 0.441 68 S N 1.287 116.967 115.700 -0.033 0.000 2.548 68 S HA 0.785 5.250 4.470 -0.009 0.000 0.276 68 S C -0.846 173.921 174.600 0.279 0.000 1.129 68 S CA -0.804 57.456 58.200 0.100 0.000 0.931 68 S CB 2.169 65.389 63.200 0.033 0.000 1.068 68 S HN 1.115 nan 8.310 nan 0.000 0.480 69 R N 3.287 123.929 120.500 0.237 0.000 2.402 69 R HA 0.573 4.908 4.340 -0.009 0.000 0.290 69 R C 0.197 176.561 176.300 0.107 0.000 1.321 69 R CA -0.441 55.777 56.100 0.198 0.000 1.283 69 R CB -0.539 29.804 30.300 0.072 0.000 1.111 69 R HN 0.869 nan 8.270 nan 0.000 0.578 70 I N 1.072 121.710 120.570 0.113 0.000 2.277 70 I HA -0.020 4.145 4.170 -0.009 0.000 0.243 70 I C 0.677 176.838 176.117 0.074 0.000 1.094 70 I CA 0.961 62.308 61.300 0.079 0.000 1.393 70 I CB 0.144 38.189 38.000 0.075 0.000 1.078 70 I HN 0.327 nan 8.210 nan 0.000 0.417 71 R N -0.817 119.744 120.500 0.101 0.000 2.873 71 R HA 0.346 4.681 4.340 -0.009 0.000 0.264 71 R C 0.824 177.145 176.300 0.035 0.000 1.026 71 R CA -0.416 55.729 56.100 0.074 0.000 1.002 71 R CB 1.132 31.502 30.300 0.118 0.000 1.174 71 R HN -0.173 nan 8.270 nan 0.000 0.488 72 T N 0.025 114.573 114.554 -0.009 0.000 2.951 72 T HA -0.121 4.224 4.350 -0.009 0.000 0.268 72 T C 1.367 176.022 174.700 -0.075 0.000 1.073 72 T CA 1.196 63.271 62.100 -0.042 0.000 1.134 72 T CB 0.014 68.860 68.868 -0.036 0.000 0.884 72 T HN 0.586 nan 8.240 nan 0.000 0.479 73 E N 0.159 120.280 120.200 -0.132 0.000 2.051 73 E HA -0.077 4.268 4.350 -0.009 0.000 0.189 73 E C 0.156 176.590 176.600 -0.276 0.000 0.979 73 E CA 0.586 56.817 56.400 -0.281 0.000 0.803 73 E CB 0.247 29.648 29.700 -0.498 0.000 0.761 73 E HN 0.493 nan 8.360 nan 0.000 0.451 74 H N -1.086 118.042 119.070 0.097 0.000 2.457 74 H HA 0.208 4.759 4.556 -0.009 0.000 0.335 74 H C -1.226 174.258 175.328 0.261 0.000 1.115 74 H CA -0.349 55.790 56.048 0.151 0.000 1.219 74 H CB 1.026 30.856 29.762 0.114 0.000 1.471 74 H HN 0.118 nan 8.280 nan 0.000 0.491 75 F N 4.563 124.642 119.950 0.215 0.000 2.627 75 F HA 0.232 4.754 4.527 -0.009 0.000 0.344 75 F C -2.678 173.337 175.800 0.359 0.000 1.505 75 F CA -1.994 56.132 58.000 0.211 0.000 1.111 75 F CB 1.279 40.358 39.000 0.131 0.000 1.585 75 F HN 0.296 nan 8.300 nan 0.000 0.582 76 P HA 0.085 nan 4.420 nan 0.000 0.275 76 P C -0.949 176.220 177.300 -0.218 0.000 1.228 76 P CA -0.057 63.074 63.100 0.051 0.000 0.786 76 P CB 2.245 33.949 31.700 0.007 0.000 0.927 77 L N 2.391 123.371 121.223 -0.405 0.000 2.329 77 L HA 0.452 4.787 4.340 -0.009 0.000 0.279 77 L C -0.483 176.056 176.870 -0.551 0.000 1.014 77 L CA -0.343 54.030 54.840 -0.779 0.000 0.814 77 L CB 1.669 42.764 42.059 -1.608 0.000 1.257 77 L HN 0.334 nan 8.230 nan 0.000 0.424 78 T N 5.169 119.440 114.554 -0.471 0.000 2.786 78 T HA 0.481 4.826 4.350 -0.009 0.000 0.283 78 T C -0.580 173.911 174.700 -0.348 0.000 0.992 78 T CA -0.443 61.446 62.100 -0.351 0.000 0.954 78 T CB 1.408 70.130 68.868 -0.243 0.000 0.934 78 T HN 0.185 nan 8.240 nan 0.000 0.440 79 L N 3.695 124.692 121.223 -0.377 0.000 2.295 79 L HA 0.442 4.777 4.340 -0.009 0.000 0.285 79 L C 1.067 177.776 176.870 -0.268 0.000 1.035 79 L CA -0.266 54.334 54.840 -0.400 0.000 0.806 79 L CB 1.031 42.690 42.059 -0.667 0.000 1.214 79 L HN 0.578 nan 8.230 nan 0.000 0.426 80 E N 1.021 121.131 120.200 -0.150 0.000 4.191 80 E HA 0.107 4.452 4.350 -0.009 0.000 0.576 80 E C 0.134 176.728 176.600 -0.010 0.000 0.354 80 E CA 0.211 56.577 56.400 -0.057 0.000 3.711 80 E CB -0.040 29.656 29.700 -0.007 0.000 2.371 80 E HN 0.576 nan 8.360 nan 0.000 0.331 81 S N 0.920 116.646 115.700 0.043 0.000 2.519 81 S HA 0.280 4.745 4.470 -0.009 0.000 0.310 81 S C 0.229 174.916 174.600 0.145 0.000 1.201 81 S CA -0.216 58.023 58.200 0.064 0.000 1.179 81 S CB -0.275 62.955 63.200 0.049 0.000 1.104 81 S HN 0.522 nan 8.310 nan 0.000 0.527 82 A N 4.680 127.577 122.820 0.128 0.000 2.573 82 A HA 0.276 4.591 4.320 -0.009 0.000 0.250 82 A C 0.842 178.562 177.584 0.227 0.000 1.049 82 A CA -0.185 51.996 52.037 0.239 0.000 0.767 82 A CB -0.189 18.890 19.000 0.131 0.000 0.965 82 A HN 0.975 nan 8.150 nan 0.000 0.514 83 R N 2.252 122.898 120.500 0.243 0.000 2.686 83 R HA 0.571 4.906 4.340 -0.009 0.000 0.283 83 R C -2.797 173.452 176.300 -0.084 0.000 0.978 83 R CA -2.032 54.040 56.100 -0.046 0.000 0.897 83 R CB 0.943 31.127 30.300 -0.193 0.000 1.192 83 R HN 0.276 nan 8.270 nan 0.000 0.457 84 P HA -0.348 nan 4.420 nan 0.000 0.217 84 P C 1.384 178.694 177.300 0.016 0.000 1.158 84 P CA 2.561 65.684 63.100 0.039 0.000 0.887 84 P CB 0.007 31.729 31.700 0.037 0.000 0.792 85 S N -1.368 114.285 115.700 -0.077 0.000 2.421 85 S HA -0.335 4.130 4.470 -0.009 0.000 0.239 85 S C 1.870 176.469 174.600 -0.002 0.000 1.054 85 S CA 1.766 59.917 58.200 -0.081 0.000 1.035 85 S CB -1.780 61.314 63.200 -0.177 0.000 0.840 85 S HN 0.262 nan 8.310 nan 0.000 0.475 86 H N 1.580 120.728 119.070 0.129 0.000 2.456 86 H HA 0.070 4.621 4.556 -0.008 0.000 0.296 86 H C 0.682 176.157 175.328 0.245 0.000 1.079 86 H CA 1.251 57.428 56.048 0.216 0.000 1.322 86 H CB -1.369 28.490 29.762 0.162 0.000 1.388 86 H HN 0.403 nan 8.280 nan 0.000 0.538 87 T N 2.590 117.307 114.554 0.272 0.000 2.709 87 T HA 0.187 4.532 4.350 -0.009 0.000 0.269 87 T C 0.474 175.272 174.700 0.164 0.000 1.008 87 T CA 0.879 63.111 62.100 0.220 0.000 1.194 87 T CB -0.017 68.959 68.868 0.179 0.000 0.986 87 T HN 0.647 nan 8.240 nan 0.000 0.508 88 S N 2.368 118.160 115.700 0.153 0.000 2.621 88 S HA 0.143 4.608 4.470 -0.009 0.000 0.281 88 S C -1.825 172.787 174.600 0.021 0.000 1.116 88 S CA -1.146 57.077 58.200 0.040 0.000 1.121 88 S CB 0.861 64.022 63.200 -0.065 0.000 1.249 88 S HN 0.660 nan 8.310 nan 0.000 0.446 89 Q N -0.013 119.732 119.800 -0.091 0.000 2.337 89 Q HA 0.651 4.986 4.340 -0.009 0.000 0.266 89 Q C -2.104 173.814 176.000 -0.135 0.000 1.023 89 Q CA -0.624 55.159 55.803 -0.033 0.000 0.829 89 Q CB 1.357 30.078 28.738 -0.027 0.000 1.306 89 Q HN 0.628 nan 8.270 nan 0.000 0.449 90 Y N 2.803 123.211 120.300 0.180 0.000 2.328 90 Y HA 0.416 4.961 4.550 -0.009 0.000 0.337 90 Y C -0.512 175.666 175.900 0.464 0.000 0.966 90 Y CA -0.528 57.780 58.100 0.347 0.000 1.136 90 Y CB 1.185 39.816 38.460 0.284 0.000 1.170 90 Y HN 0.439 nan 8.280 nan 0.000 0.470 91 L N 3.819 125.388 121.223 0.576 0.000 2.313 91 L HA 0.496 4.831 4.340 -0.009 0.000 0.283 91 L C -0.515 176.500 176.870 0.242 0.000 1.013 91 L CA -0.605 54.472 54.840 0.395 0.000 0.816 91 L CB 1.339 43.621 42.059 0.372 0.000 1.236 91 L HN 0.695 nan 8.230 nan 0.000 0.419 92 c N 3.667 122.145 118.600 -0.203 0.000 2.370 92 c HA 0.934 5.499 4.570 -0.009 0.000 0.354 92 c C 0.239 174.185 174.090 -0.240 0.000 1.218 92 c CA -0.259 55.700 56.329 -0.616 0.000 2.154 92 c CB 0.489 42.419 42.510 -0.967 0.000 2.391 92 c HN 0.920 nan 8.230 nan 0.000 0.540 93 A N 3.376 126.068 122.820 -0.212 0.000 2.594 93 A HA 0.882 5.196 4.320 -0.009 0.000 0.295 93 A C -0.682 176.917 177.584 0.026 0.000 1.071 93 A CA -0.094 51.767 52.037 -0.295 0.000 0.685 93 A CB 1.548 19.980 19.000 -0.947 0.000 1.285 93 A HN 1.654 nan 8.150 nan 0.000 0.405 94 S N 0.067 115.797 115.700 0.049 0.000 2.546 94 S HA 0.849 5.314 4.470 -0.009 0.000 0.274 94 S C -0.650 174.071 174.600 0.201 0.000 1.121 94 S CA 0.090 58.394 58.200 0.173 0.000 0.887 94 S CB 1.629 64.948 63.200 0.198 0.000 1.094 94 S HN 1.963 nan 8.310 nan 0.000 0.474 95 S N 0.983 116.756 115.700 0.122 0.000 2.561 95 S HA 0.870 5.335 4.470 -0.009 0.000 0.303 95 S C 0.055 174.509 174.600 -0.242 0.000 1.110 95 S CA -0.655 57.545 58.200 0.000 0.000 1.034 95 S CB 1.080 64.363 63.200 0.139 0.000 1.010 95 S HN 1.374 nan 8.310 nan 0.000 0.482 96 G N 0.893 109.309 108.800 -0.640 0.000 2.537 96 G HA2 0.585 4.540 3.960 -0.009 0.000 0.308 96 G HA3 0.585 4.540 3.960 -0.009 0.000 0.308 96 G C -1.092 173.737 174.900 -0.119 0.000 1.237 96 G CA -1.069 43.758 45.100 -0.455 0.000 0.968 96 G HN 0.733 nan 8.290 nan 0.000 0.481 97 L N 1.859 122.905 121.223 -0.296 0.000 2.505 97 L HA 0.243 4.578 4.340 -0.009 0.000 0.279 97 L C 2.154 178.880 176.870 -0.240 0.000 1.211 97 L CA -0.252 54.189 54.840 -0.664 0.000 1.059 97 L CB 0.002 41.685 42.059 -0.627 0.000 1.340 97 L HN 0.665 nan 8.230 nan 0.000 0.447 98 R N 1.853 122.265 120.500 -0.146 0.000 2.083 98 R HA -0.085 4.250 4.340 -0.009 0.000 0.237 98 R C -0.166 176.105 176.300 -0.050 0.000 1.137 98 R CA 1.797 57.891 56.100 -0.010 0.000 0.951 98 R CB 0.053 30.374 30.300 0.035 0.000 0.851 98 R HN 0.841 nan 8.270 nan 0.000 0.434 99 D N -4.197 116.143 120.400 -0.101 0.000 2.943 99 D HA 0.179 4.814 4.640 -0.009 0.000 0.331 99 D C -0.688 175.559 176.300 -0.089 0.000 1.375 99 D CA -0.100 53.848 54.000 -0.086 0.000 0.746 99 D CB 0.244 41.017 40.800 -0.044 0.000 1.322 99 D HN 0.063 nan 8.370 nan 0.000 0.454 100 R N -0.350 120.113 120.500 -0.063 0.000 3.994 100 R HA -0.157 4.178 4.340 -0.009 0.000 0.403 100 R C 0.934 177.204 176.300 -0.051 0.000 1.126 100 R CA 1.282 57.354 56.100 -0.048 0.000 1.143 100 R CB -1.891 28.386 30.300 -0.039 0.000 1.695 100 R HN 1.073 nan 8.270 nan 0.000 0.555 101 G N -0.994 107.759 108.800 -0.078 0.000 2.175 101 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.244 101 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.244 101 G C -0.215 174.636 174.900 -0.081 0.000 0.982 101 G CA 0.192 45.251 45.100 -0.068 0.000 0.641 101 G HN 0.064 nan 8.290 nan 0.000 0.527 102 L N -0.066 121.083 121.223 -0.123 0.000 2.334 102 L HA 0.800 5.135 4.340 -0.009 0.000 0.273 102 L C 0.377 177.130 176.870 -0.195 0.000 1.013 102 L CA -1.962 52.833 54.840 -0.075 0.000 0.816 102 L CB 0.947 42.982 42.059 -0.040 0.000 1.278 102 L HN 0.131 nan 8.230 nan 0.000 0.431 106 Q N 2.305 121.917 119.800 -0.314 0.000 2.243 106 Q HA 0.407 4.742 4.340 -0.009 0.000 0.252 106 Q C -1.582 174.147 176.000 -0.451 0.000 0.909 106 Q CA -0.452 55.175 55.803 -0.294 0.000 0.922 106 Q CB 0.868 29.464 28.738 -0.237 0.000 1.215 106 Q HN 0.402 nan 8.270 nan 0.000 0.427 107 Y N 2.285 122.523 120.300 -0.103 0.000 2.376 107 Y HA 0.427 4.972 4.550 -0.008 0.000 0.340 107 Y C -0.887 174.917 175.900 -0.160 0.000 0.965 107 Y CA -0.645 57.444 58.100 -0.018 0.000 1.078 107 Y CB 1.122 39.605 38.460 0.038 0.000 1.193 107 Y HN 0.513 nan 8.280 nan 0.000 0.452 108 F N 1.018 121.008 119.950 0.066 0.000 2.458 108 F HA 0.661 5.182 4.527 -0.009 0.000 0.330 108 F C 0.958 176.747 175.800 -0.017 0.000 1.082 108 F CA -0.867 57.131 58.000 -0.003 0.000 0.995 108 F CB 1.417 40.374 39.000 -0.071 0.000 1.170 108 F HN 0.587 nan 8.300 nan 0.000 0.478 109 G N 1.741 110.610 108.800 0.115 0.000 2.616 109 G HA2 0.303 4.257 3.960 -0.009 0.000 0.268 109 G HA3 0.303 4.257 3.960 -0.009 0.000 0.268 109 G C -1.766 173.173 174.900 0.066 0.000 1.213 109 G CA -1.014 44.111 45.100 0.041 0.000 0.926 109 G HN 0.474 nan 8.290 nan 0.000 0.523 110 P HA 0.101 nan 4.420 nan 0.000 0.223 110 P C 0.968 178.258 177.300 -0.016 0.000 1.151 110 P CA 1.327 64.429 63.100 0.003 0.000 0.787 110 P CB 0.029 31.729 31.700 0.001 0.000 0.788 111 G N -0.903 107.912 108.800 0.024 0.000 2.699 111 G HA2 -0.089 3.866 3.960 -0.009 0.000 0.686 111 G HA3 -0.089 3.866 3.960 -0.009 0.000 0.686 111 G C -0.889 174.011 174.900 -0.000 0.000 1.301 111 G CA -0.663 44.469 45.100 0.054 0.000 0.816 111 G HN 0.155 nan 8.290 nan 0.000 0.595 112 T N 0.922 115.533 114.554 0.094 0.000 2.786 112 T HA 0.569 4.914 4.350 -0.009 0.000 0.283 112 T C 0.544 175.248 174.700 0.007 0.000 0.992 112 T CA -0.527 61.583 62.100 0.017 0.000 0.954 112 T CB 1.347 70.291 68.868 0.128 0.000 0.934 112 T HN 0.743 nan 8.240 nan 0.000 0.440 113 R N 3.738 124.110 120.500 -0.214 0.000 2.196 113 R HA 0.508 4.843 4.340 -0.009 0.000 0.340 113 R C -0.954 175.356 176.300 0.016 0.000 1.043 113 R CA -0.668 55.334 56.100 -0.164 0.000 0.883 113 R CB 0.164 30.214 30.300 -0.417 0.000 1.078 113 R HN 0.437 nan 8.270 nan 0.000 0.462 114 L N 3.738 125.078 121.223 0.195 0.000 2.307 114 L HA 0.478 4.813 4.340 -0.009 0.000 0.284 114 L C -1.054 175.996 176.870 0.299 0.000 1.023 114 L CA 0.168 55.170 54.840 0.269 0.000 0.810 114 L CB 2.280 44.505 42.059 0.278 0.000 1.231 114 L HN 0.614 nan 8.230 nan 0.000 0.423 115 T N 4.331 119.054 114.554 0.282 0.000 2.824 115 T HA 0.608 4.953 4.350 -0.009 0.000 0.282 115 T C -0.913 173.879 174.700 0.152 0.000 0.993 115 T CA -0.387 61.821 62.100 0.180 0.000 0.967 115 T CB 1.552 70.434 68.868 0.024 0.000 0.960 115 T HN 0.353 nan 8.240 nan 0.000 0.441 116 V N 3.086 123.109 119.914 0.182 0.000 2.417 116 V HA 0.712 4.827 4.120 -0.009 0.000 0.291 116 V C 0.287 176.493 176.094 0.186 0.000 1.024 116 V CA -0.595 61.810 62.300 0.176 0.000 0.861 116 V CB 1.719 33.661 31.823 0.198 0.000 0.985 116 V HN 0.960 nan 8.190 nan 0.000 0.436 117 T N 2.354 117.020 114.554 0.187 0.000 2.893 117 T HA 0.335 4.680 4.350 -0.009 0.000 0.291 117 T C 0.780 175.563 174.700 0.138 0.000 1.028 117 T CA -0.467 61.759 62.100 0.211 0.000 0.995 117 T CB 1.826 70.900 68.868 0.343 0.000 1.051 117 T HN 0.684 nan 8.240 nan 0.000 0.470 118 E N 1.866 122.127 120.200 0.102 0.000 2.026 118 E HA -0.103 4.242 4.350 -0.009 0.000 0.206 118 E C 0.311 176.949 176.600 0.063 0.000 1.028 118 E CA 1.537 57.976 56.400 0.065 0.000 0.845 118 E CB 0.096 29.819 29.700 0.039 0.000 0.772 118 E HN 0.685 nan 8.360 nan 0.000 0.462 119 D N -1.119 119.318 120.400 0.061 0.000 2.498 119 D HA 0.165 4.800 4.640 -0.009 0.000 0.247 119 D C 0.978 177.337 176.300 0.099 0.000 1.070 119 D CA -0.333 53.702 54.000 0.058 0.000 0.842 119 D CB 1.557 42.370 40.800 0.022 0.000 1.361 119 D HN -0.081 nan 8.370 nan 0.000 0.484 120 L N 3.017 124.317 121.223 0.129 0.000 2.456 120 L HA -0.109 4.226 4.340 -0.009 0.000 0.224 120 L C 2.349 179.372 176.870 0.255 0.000 1.148 120 L CA 0.625 55.595 54.840 0.217 0.000 0.825 120 L CB -0.219 42.011 42.059 0.286 0.000 0.937 120 L HN 0.418 nan 8.230 nan 0.000 0.450 121 K N -0.759 119.706 120.400 0.108 0.000 2.442 121 K HA -0.149 4.166 4.320 -0.009 0.000 0.198 121 K C 0.932 177.501 176.600 -0.051 0.000 1.044 121 K CA 1.220 57.521 56.287 0.023 0.000 0.948 121 K CB -0.215 32.240 32.500 -0.074 0.000 0.762 121 K HN 0.240 nan 8.250 nan 0.000 0.472 122 N N 0.919 119.625 118.700 0.010 0.000 2.398 122 N HA 0.046 4.781 4.740 -0.009 0.000 0.188 122 N C -0.647 174.920 175.510 0.094 0.000 1.122 122 N CA 0.100 53.169 53.050 0.033 0.000 0.866 122 N CB 0.528 38.969 38.487 -0.077 0.000 0.970 122 N HN -0.031 nan 8.380 nan 0.000 0.462 123 V N 1.713 121.624 119.914 -0.004 0.000 2.461 123 V HA 0.330 4.445 4.120 -0.009 0.000 0.275 123 V C -0.524 175.419 176.094 -0.251 0.000 1.047 123 V CA -0.197 62.195 62.300 0.153 0.000 0.955 123 V CB 0.091 32.011 31.823 0.161 0.000 0.988 123 V HN -0.035 nan 8.190 nan 0.000 0.471 124 F N 5.985 126.100 119.950 0.276 0.000 2.581 124 F HA 0.557 5.079 4.527 -0.009 0.000 0.311 124 F C -2.299 173.326 175.800 -0.291 0.000 1.113 124 F CA -2.309 55.724 58.000 0.054 0.000 0.935 124 F CB 2.498 41.545 39.000 0.078 0.000 1.232 124 F HN 0.307 nan 8.300 nan 0.000 0.445 125 P HA 0.224 nan 4.420 nan 0.000 0.274 125 P C -2.766 174.290 177.300 -0.408 0.000 1.246 125 P CA -1.484 60.983 63.100 -1.054 0.000 0.795 125 P CB 0.506 31.841 31.700 -0.609 0.000 1.006 126 P HA 0.280 nan 4.420 nan 0.000 0.278 126 P C -0.540 176.733 177.300 -0.044 0.000 1.258 126 P CA -0.187 62.886 63.100 -0.046 0.000 0.811 126 P CB 1.055 32.633 31.700 -0.203 0.000 1.063 127 E N -0.311 119.912 120.200 0.039 0.000 2.191 127 E HA 0.474 4.819 4.350 -0.009 0.000 0.274 127 E C -0.881 175.731 176.600 0.021 0.000 0.948 127 E CA -1.061 55.347 56.400 0.015 0.000 0.802 127 E CB 1.779 31.496 29.700 0.029 0.000 1.137 127 E HN 0.139 nan 8.360 nan 0.000 0.397 128 V N 1.446 121.351 119.914 -0.013 0.000 2.540 128 V HA 0.701 4.816 4.120 -0.009 0.000 0.302 128 V C -0.527 175.545 176.094 -0.036 0.000 1.035 128 V CA -0.695 61.590 62.300 -0.027 0.000 0.873 128 V CB 1.489 33.264 31.823 -0.080 0.000 0.992 128 V HN 0.778 nan 8.190 nan 0.000 0.428 129 A N 4.088 126.896 122.820 -0.018 0.000 2.414 129 A HA 0.928 5.243 4.320 -0.009 0.000 0.306 129 A C -1.119 176.344 177.584 -0.202 0.000 1.054 129 A CA -0.606 51.335 52.037 -0.159 0.000 0.724 129 A CB 2.037 20.915 19.000 -0.204 0.000 1.267 129 A HN 0.634 nan 8.150 nan 0.000 0.418 130 V N 1.538 121.242 119.914 -0.351 0.000 2.581 130 V HA 0.635 4.750 4.120 -0.009 0.000 0.303 130 V C -1.230 174.604 176.094 -0.433 0.000 1.041 130 V CA -0.273 61.924 62.300 -0.172 0.000 0.907 130 V CB 1.307 33.128 31.823 -0.003 0.000 0.994 130 V HN 0.692 nan 8.190 nan 0.000 0.442 131 F N 1.558 121.549 119.950 0.068 0.000 2.493 131 F HA 0.511 5.034 4.527 -0.007 0.000 0.329 131 F C 0.519 176.283 175.800 -0.060 0.000 1.126 131 F CA -0.832 57.180 58.000 0.020 0.000 0.937 131 F CB 1.312 40.319 39.000 0.012 0.000 1.146 131 F HN 0.446 nan 8.300 nan 0.000 0.442 132 E N 3.288 123.518 120.200 0.050 0.000 2.390 132 E HA 0.236 4.581 4.350 -0.009 0.000 0.261 132 E C -2.313 174.111 176.600 -0.294 0.000 1.076 132 E CA -1.771 54.510 56.400 -0.197 0.000 0.905 132 E CB 0.243 29.951 29.700 0.012 0.000 0.984 132 E HN 0.251 nan 8.360 nan 0.000 0.427 133 P HA -0.060 nan 4.420 nan 0.000 0.265 133 P C -0.615 176.529 177.300 -0.259 0.000 1.193 133 P CA 0.050 62.853 63.100 -0.494 0.000 0.765 133 P CB 0.521 31.736 31.700 -0.808 0.000 0.823 134 S N 1.372 116.987 115.700 -0.141 0.000 2.572 134 S HA 0.033 4.498 4.470 -0.009 0.000 0.279 134 S C 1.309 175.889 174.600 -0.033 0.000 1.341 134 S CA -0.240 57.926 58.200 -0.057 0.000 1.043 134 S CB 0.890 64.066 63.200 -0.040 0.000 0.887 134 S HN 0.425 nan 8.310 nan 0.000 0.516 135 E N 2.821 123.029 120.200 0.014 0.000 2.110 135 E HA -0.090 4.255 4.350 -0.009 0.000 0.193 135 E C 2.060 178.681 176.600 0.035 0.000 0.988 135 E CA 1.811 58.237 56.400 0.043 0.000 0.804 135 E CB -0.907 28.828 29.700 0.057 0.000 0.745 135 E HN 0.842 nan 8.360 nan 0.000 0.458 136 A N 0.843 123.675 122.820 0.020 0.000 1.883 136 A HA -0.266 4.049 4.320 -0.009 0.000 0.217 136 A C 2.251 179.862 177.584 0.045 0.000 1.186 136 A CA 1.955 54.004 52.037 0.021 0.000 0.624 136 A CB -0.793 18.203 19.000 -0.008 0.000 0.822 136 A HN 0.482 nan 8.150 nan 0.000 0.444 137 E N -0.151 120.061 120.200 0.021 0.000 2.051 137 E HA -0.199 4.146 4.350 -0.009 0.000 0.192 137 E C 1.905 178.529 176.600 0.041 0.000 0.991 137 E CA 1.445 57.864 56.400 0.031 0.000 0.799 137 E CB -0.289 29.394 29.700 -0.028 0.000 0.748 137 E HN 0.641 nan 8.360 nan 0.000 0.449 138 I N 1.365 121.947 120.570 0.020 0.000 2.091 138 I HA -0.343 3.822 4.170 -0.009 0.000 0.239 138 I C 2.829 178.983 176.117 0.060 0.000 1.061 138 I CA 1.771 63.095 61.300 0.041 0.000 1.317 138 I CB -0.464 37.577 38.000 0.067 0.000 1.031 138 I HN 0.253 nan 8.210 nan 0.000 0.401 139 S N -0.553 115.191 115.700 0.073 0.000 2.383 139 S HA -0.286 4.179 4.470 -0.009 0.000 0.227 139 S C 1.996 176.651 174.600 0.093 0.000 1.026 139 S CA 1.501 59.747 58.200 0.076 0.000 0.981 139 S CB -0.685 62.560 63.200 0.076 0.000 0.818 139 S HN 0.561 nan 8.310 nan 0.000 0.472 140 H N 2.038 121.112 119.070 0.006 0.000 2.436 140 H HA 0.079 4.630 4.556 -0.009 0.000 0.294 140 H C 2.015 177.343 175.328 0.000 0.000 1.048 140 H CA 1.976 58.025 56.048 0.002 0.000 1.353 140 H CB -0.095 29.664 29.762 -0.004 0.000 1.414 140 H HN 0.651 nan 8.280 nan 0.000 0.536 141 T N -3.641 110.877 114.554 -0.061 0.000 3.004 141 T HA 0.077 4.422 4.350 -0.009 0.000 0.266 141 T C 0.420 175.089 174.700 -0.051 0.000 0.986 141 T CA 0.127 62.162 62.100 -0.109 0.000 0.902 141 T CB 0.407 69.246 68.868 -0.048 0.000 1.118 141 T HN 0.254 nan 8.240 nan 0.000 0.522 142 Q N 0.245 120.038 119.800 -0.011 0.000 2.468 142 Q HA -0.172 4.163 4.340 -0.009 0.000 0.256 142 Q C -0.394 175.621 176.000 0.026 0.000 0.984 142 Q CA 1.285 57.099 55.803 0.019 0.000 1.110 142 Q CB -2.363 26.383 28.738 0.014 0.000 1.527 142 Q HN 0.685 nan 8.270 nan 0.000 0.535 143 K N -0.450 119.953 120.400 0.006 0.000 2.346 143 K HA 0.875 5.190 4.320 -0.009 0.000 0.238 143 K C -0.741 175.838 176.600 -0.034 0.000 1.039 143 K CA -0.189 56.095 56.287 -0.006 0.000 0.861 143 K CB 1.987 34.468 32.500 -0.031 0.000 1.278 143 K HN 0.135 nan 8.250 nan 0.000 0.460 144 A N 0.870 123.643 122.820 -0.079 0.000 2.429 144 A HA 0.450 4.765 4.320 -0.009 0.000 0.289 144 A C -1.272 176.154 177.584 -0.263 0.000 1.043 144 A CA -0.643 51.271 52.037 -0.206 0.000 0.722 144 A CB 1.322 20.188 19.000 -0.223 0.000 1.243 144 A HN 0.484 nan 8.150 nan 0.000 0.415 145 T N 3.402 117.781 114.554 -0.291 0.000 2.772 145 T HA 0.527 4.872 4.350 -0.009 0.000 0.288 145 T C -0.334 174.183 174.700 -0.305 0.000 0.994 145 T CA -0.165 61.778 62.100 -0.263 0.000 0.951 145 T CB 0.362 69.129 68.868 -0.167 0.000 0.933 145 T HN 0.406 nan 8.240 nan 0.000 0.447 146 L N 3.538 124.557 121.223 -0.340 0.000 2.326 146 L HA 0.549 4.884 4.340 -0.009 0.000 0.278 146 L C 0.014 176.896 176.870 0.020 0.000 1.092 146 L CA -0.420 54.297 54.840 -0.205 0.000 0.810 146 L CB 1.058 42.978 42.059 -0.232 0.000 1.153 146 L HN 0.346 nan 8.230 nan 0.000 0.439 147 V N 1.832 121.877 119.914 0.218 0.000 2.495 147 V HA 0.391 4.506 4.120 -0.009 0.000 0.298 147 V C -0.526 175.884 176.094 0.528 0.000 1.031 147 V CA -0.647 61.852 62.300 0.333 0.000 0.871 147 V CB 1.879 33.795 31.823 0.154 0.000 0.988 147 V HN 0.901 nan 8.190 nan 0.000 0.432 148 c N 6.582 125.475 118.600 0.488 0.000 2.382 148 c HA 0.799 5.364 4.570 -0.009 0.000 0.327 148 c C -0.658 173.565 174.090 0.223 0.000 1.250 148 c CA -0.545 55.931 56.329 0.246 0.000 1.707 148 c CB 0.464 42.876 42.510 -0.163 0.000 2.272 148 c HN 0.774 nan 8.230 nan 0.000 0.506 149 L N 5.383 126.756 121.223 0.249 0.000 2.319 149 L HA 0.665 5.000 4.340 -0.009 0.000 0.281 149 L C 0.259 177.223 176.870 0.156 0.000 1.005 149 L CA 0.172 55.146 54.840 0.224 0.000 0.828 149 L CB 1.416 43.668 42.059 0.322 0.000 1.227 149 L HN 0.860 nan 8.230 nan 0.000 0.415 150 A N 2.671 125.584 122.820 0.156 0.000 2.260 150 A HA 0.816 5.130 4.320 -0.009 0.000 0.314 150 A C -0.102 177.714 177.584 0.387 0.000 1.257 150 A CA -0.173 51.968 52.037 0.173 0.000 0.871 150 A CB 0.462 19.463 19.000 0.002 0.000 1.166 150 A HN 0.665 nan 8.150 nan 0.000 0.522 151 T N -1.367 113.387 114.554 0.333 0.000 2.883 151 T HA 0.675 5.020 4.350 -0.009 0.000 0.296 151 T C 0.584 175.440 174.700 0.261 0.000 1.117 151 T CA 0.011 62.285 62.100 0.289 0.000 1.006 151 T CB 1.357 70.313 68.868 0.147 0.000 1.191 151 T HN 2.337 nan 8.240 nan 0.000 0.508 152 G N 1.053 109.923 108.800 0.116 0.000 2.160 152 G HA2 -0.130 3.825 3.960 -0.009 0.000 0.244 152 G HA3 -0.130 3.825 3.960 -0.009 0.000 0.244 152 G C -0.201 174.794 174.900 0.158 0.000 1.022 152 G CA 0.245 45.373 45.100 0.047 0.000 0.741 152 G HN 1.459 nan 8.290 nan 0.000 0.508 153 F N -1.184 118.862 119.950 0.160 0.000 2.450 153 F HA 0.853 5.376 4.527 -0.006 0.000 0.332 153 F C -0.431 175.669 175.800 0.500 0.000 1.093 153 F CA -2.498 55.640 58.000 0.231 0.000 1.003 153 F CB 1.394 40.471 39.000 0.129 0.000 1.151 153 F HN 0.116 nan 8.300 nan 0.000 0.474 154 Y N 4.768 125.393 120.300 0.542 0.000 2.433 154 Y HA 0.556 5.101 4.550 -0.008 0.000 0.337 154 Y C -2.860 173.355 175.900 0.526 0.000 1.026 154 Y CA -2.372 56.039 58.100 0.518 0.000 1.037 154 Y CB 2.659 41.357 38.460 0.396 0.000 1.245 154 Y HN 0.524 nan 8.280 nan 0.000 0.443 155 P HA 0.083 nan 4.420 nan 0.000 0.306 155 P C -0.276 177.028 177.300 0.007 0.000 1.309 155 P CA -0.038 62.676 63.100 -0.642 0.000 0.759 155 P CB 1.112 32.246 31.700 -0.943 0.000 1.314 156 D N -0.891 119.417 120.400 -0.154 0.000 2.403 156 D HA -0.076 4.559 4.640 -0.009 0.000 0.260 156 D C -0.340 176.156 176.300 0.327 0.000 1.243 156 D CA 0.430 54.380 54.000 -0.083 0.000 0.918 156 D CB -0.827 39.669 40.800 -0.507 0.000 0.939 156 D HN 0.208 nan 8.370 nan 0.000 0.507 157 H N -0.725 118.366 119.070 0.034 0.000 2.788 157 H HA 0.349 4.900 4.556 -0.009 0.000 0.254 157 H C -0.314 174.896 175.328 -0.195 0.000 1.541 157 H CA -0.366 55.591 56.048 -0.152 0.000 1.295 157 H CB 0.085 29.710 29.762 -0.228 0.000 1.592 157 H HN -0.184 nan 8.280 nan 0.000 0.545 158 V N 2.101 121.992 119.914 -0.038 0.000 2.925 158 V HA 0.334 4.449 4.120 -0.009 0.000 0.311 158 V C -0.393 175.695 176.094 -0.010 0.000 1.104 158 V CA -0.836 61.423 62.300 -0.067 0.000 0.954 158 V CB 2.986 34.650 31.823 -0.265 0.000 1.022 158 V HN 0.607 nan 8.190 nan 0.000 0.427 159 E N 3.634 123.844 120.200 0.017 0.000 2.283 159 E HA 0.458 4.802 4.350 -0.009 0.000 0.258 159 E C -1.328 175.287 176.600 0.024 0.000 0.893 159 E CA -0.468 55.975 56.400 0.072 0.000 0.798 159 E CB 2.678 32.482 29.700 0.174 0.000 1.242 159 E HN 0.496 nan 8.360 nan 0.000 0.414 160 L N 2.887 124.118 121.223 0.013 0.000 2.295 160 L HA 0.547 4.882 4.340 -0.009 0.000 0.285 160 L C -0.688 176.179 176.870 -0.005 0.000 1.035 160 L CA -0.083 54.735 54.840 -0.037 0.000 0.806 160 L CB 0.965 42.988 42.059 -0.060 0.000 1.214 160 L HN 0.614 nan 8.230 nan 0.000 0.426 161 S N 2.004 117.686 115.700 -0.031 0.000 2.564 161 S HA 0.607 5.072 4.470 -0.009 0.000 0.274 161 S C -1.637 172.911 174.600 -0.086 0.000 1.124 161 S CA -0.832 57.355 58.200 -0.020 0.000 0.869 161 S CB 1.017 64.250 63.200 0.055 0.000 1.105 161 S HN 0.554 nan 8.310 nan 0.000 0.472 162 W N 0.692 121.872 121.300 -0.199 0.000 2.529 162 W HA 0.677 5.331 4.660 -0.010 0.000 0.321 162 W C -1.505 174.799 176.519 -0.357 0.000 1.047 162 W CA -0.249 57.027 57.345 -0.114 0.000 1.216 162 W CB 1.371 30.778 29.460 -0.088 0.000 1.357 162 W HN 0.676 nan 8.180 nan 0.000 0.489 163 W N 3.463 124.880 121.300 0.195 0.000 2.538 163 W HA 0.622 5.283 4.660 0.001 0.000 0.322 163 W C -1.128 175.428 176.519 0.061 0.000 1.028 163 W CA -0.959 56.438 57.345 0.087 0.000 1.228 163 W CB 1.039 30.523 29.460 0.041 0.000 1.356 163 W HN -0.165 nan 8.180 nan 0.000 0.452 164 V N 4.586 124.602 119.914 0.170 0.000 2.417 164 V HA 0.244 4.358 4.120 -0.009 0.000 0.291 164 V C 0.179 176.308 176.094 0.059 0.000 1.024 164 V CA -1.102 61.209 62.300 0.018 0.000 0.861 164 V CB 1.538 33.346 31.823 -0.025 0.000 0.985 164 V HN 0.699 nan 8.190 nan 0.000 0.436 165 N N 3.902 122.607 118.700 0.008 0.000 2.696 165 N HA -0.240 4.495 4.740 -0.009 0.000 0.249 165 N C 1.185 176.760 175.510 0.107 0.000 1.090 165 N CA 1.572 54.652 53.050 0.049 0.000 0.716 165 N CB -1.053 37.456 38.487 0.037 0.000 1.020 165 N HN 1.531 nan 8.380 nan 0.000 0.548 166 G N -1.650 107.265 108.800 0.191 0.000 2.176 166 G HA2 -0.338 3.617 3.960 -0.009 0.000 0.253 166 G HA3 -0.338 3.617 3.960 -0.009 0.000 0.253 166 G C -0.035 175.083 174.900 0.364 0.000 0.979 166 G CA 0.753 45.984 45.100 0.218 0.000 0.641 166 G HN 0.496 nan 8.290 nan 0.000 0.530 167 K N 0.526 121.116 120.400 0.317 0.000 2.270 167 K HA 0.415 4.730 4.320 -0.009 0.000 0.255 167 K C -0.122 176.497 176.600 0.031 0.000 0.936 167 K CA -0.713 55.720 56.287 0.244 0.000 0.809 167 K CB 2.006 34.571 32.500 0.108 0.000 1.131 167 K HN 0.296 nan 8.250 nan 0.000 0.427 168 E N 2.370 122.341 120.200 -0.381 0.000 2.360 168 E HA 0.111 4.456 4.350 -0.009 0.000 0.269 168 E C -0.611 175.648 176.600 -0.568 0.000 1.022 168 E CA -0.528 55.285 56.400 -0.978 0.000 0.887 168 E CB 0.827 29.685 29.700 -1.403 0.000 0.990 168 E HN 0.345 nan 8.360 nan 0.000 0.426 169 V N 2.415 121.994 119.914 -0.558 0.000 2.769 169 V HA 0.414 4.529 4.120 -0.009 0.000 0.312 169 V C 0.093 175.822 176.094 -0.608 0.000 1.058 169 V CA -0.405 61.647 62.300 -0.414 0.000 0.952 169 V CB 1.782 33.475 31.823 -0.216 0.000 1.019 169 V HN 0.856 nan 8.190 nan 0.000 0.445 170 H N 0.488 119.496 119.070 -0.102 0.000 3.266 170 H HA 0.291 4.842 4.556 -0.009 0.000 0.246 170 H C 1.105 176.385 175.328 -0.080 0.000 0.998 170 H CA 0.416 56.420 56.048 -0.073 0.000 1.152 170 H CB 0.918 30.643 29.762 -0.062 0.000 1.466 170 H HN 0.664 nan 8.280 nan 0.000 0.481 171 S N 0.190 115.895 115.700 0.010 0.000 2.533 171 S HA 0.305 4.770 4.470 -0.009 0.000 0.282 171 S C 1.299 175.836 174.600 -0.106 0.000 1.304 171 S CA 0.959 59.132 58.200 -0.045 0.000 1.063 171 S CB 0.119 63.283 63.200 -0.061 0.000 0.881 171 S HN 0.798 nan 8.310 nan 0.000 0.493 172 G N 2.700 111.439 108.800 -0.102 0.000 2.148 172 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.254 172 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.254 172 G C -0.057 174.731 174.900 -0.186 0.000 0.981 172 G CA 0.194 45.208 45.100 -0.143 0.000 0.670 172 G HN 0.874 nan 8.290 nan 0.000 0.528 173 V N -0.164 119.667 119.914 -0.137 0.000 2.555 173 V HA 0.719 4.834 4.120 -0.009 0.000 0.302 173 V C 0.125 176.210 176.094 -0.014 0.000 1.038 173 V CA -0.413 61.810 62.300 -0.129 0.000 0.887 173 V CB 1.947 33.722 31.823 -0.079 0.000 0.991 173 V HN 0.605 nan 8.190 nan 0.000 0.434 174 C N 3.914 123.228 119.300 0.024 0.000 2.551 174 C HA 0.732 5.187 4.460 -0.009 0.000 0.332 174 C C 0.107 175.171 174.990 0.122 0.000 1.139 174 C CA -0.086 58.969 59.018 0.062 0.000 1.328 174 C CB 1.091 28.849 27.740 0.030 0.000 1.903 174 C HN 0.968 nan 8.230 nan 0.000 0.459 175 T N 4.369 119.001 114.554 0.129 0.000 2.823 175 T HA 0.331 4.676 4.350 -0.009 0.000 0.279 175 T C -0.714 174.051 174.700 0.108 0.000 0.998 175 T CA -0.282 61.905 62.100 0.145 0.000 0.994 175 T CB 1.048 70.005 68.868 0.149 0.000 0.960 175 T HN 0.671 nan 8.240 nan 0.000 0.448 176 D N 4.081 124.547 120.400 0.110 0.000 2.583 176 D HA 0.026 4.660 4.640 -0.009 0.000 0.232 176 D C -1.309 175.045 176.300 0.090 0.000 1.128 176 D CA -1.136 52.921 54.000 0.095 0.000 0.859 176 D CB 0.913 41.778 40.800 0.109 0.000 1.169 176 D HN 0.248 nan 8.370 nan 0.000 0.481 177 P HA -0.094 nan 4.420 nan 0.000 0.216 177 P C 0.095 177.438 177.300 0.072 0.000 1.153 177 P CA 1.189 64.327 63.100 0.062 0.000 0.848 177 P CB 0.367 32.094 31.700 0.045 0.000 0.787 178 Q N -0.629 119.219 119.800 0.080 0.000 2.342 178 Q HA 0.459 4.794 4.340 -0.009 0.000 0.267 178 Q C -2.567 173.509 176.000 0.127 0.000 1.038 178 Q CA -2.471 53.389 55.803 0.094 0.000 0.832 178 Q CB 0.508 29.298 28.738 0.085 0.000 1.323 178 Q HN 0.056 nan 8.270 nan 0.000 0.448 179 P HA 0.302 nan 4.420 nan 0.000 0.277 179 P C -0.742 176.692 177.300 0.222 0.000 1.271 179 P CA -0.640 62.593 63.100 0.221 0.000 0.795 179 P CB 0.583 32.440 31.700 0.262 0.000 1.101 180 L N 0.578 121.920 121.223 0.200 0.000 2.344 180 L HA 0.380 4.715 4.340 -0.009 0.000 0.272 180 L C 0.381 177.293 176.870 0.070 0.000 1.035 180 L CA -0.245 54.669 54.840 0.123 0.000 0.807 180 L CB 0.832 42.933 42.059 0.069 0.000 1.237 180 L HN 0.205 nan 8.230 nan 0.000 0.442 181 K N 2.573 122.951 120.400 -0.037 0.000 2.234 181 K HA 0.214 4.529 4.320 -0.009 0.000 0.277 181 K C 0.544 177.046 176.600 -0.162 0.000 1.038 181 K CA -0.534 55.617 56.287 -0.225 0.000 0.888 181 K CB 1.352 33.729 32.500 -0.205 0.000 1.091 181 K HN 0.472 nan 8.250 nan 0.000 0.467 182 E N 2.042 122.125 120.200 -0.195 0.000 2.049 182 E HA -0.224 4.120 4.350 -0.009 0.000 0.198 182 E C 0.007 176.543 176.600 -0.107 0.000 1.007 182 E CA 1.471 57.794 56.400 -0.128 0.000 0.809 182 E CB 0.199 29.818 29.700 -0.135 0.000 0.749 182 E HN 0.541 nan 8.360 nan 0.000 0.450 183 Q N 0.438 120.161 119.800 -0.128 0.000 2.558 183 Q HA 0.211 4.546 4.340 -0.009 0.000 0.252 183 Q C -2.393 173.549 176.000 -0.097 0.000 1.015 183 Q CA -1.657 54.088 55.803 -0.097 0.000 0.720 183 Q CB 1.901 30.586 28.738 -0.089 0.000 1.215 183 Q HN -0.000 nan 8.270 nan 0.000 0.500 184 P HA 0.124 nan 4.420 nan 0.000 0.228 184 P C -0.100 177.177 177.300 -0.039 0.000 1.748 184 P CA 0.344 63.410 63.100 -0.058 0.000 0.909 184 P CB 0.078 31.755 31.700 -0.038 0.000 1.882 185 A N -0.315 122.478 122.820 -0.044 0.000 2.701 185 A HA 0.305 4.620 4.320 -0.009 0.000 0.241 185 A C -0.243 177.321 177.584 -0.034 0.000 1.231 185 A CA 0.120 52.138 52.037 -0.031 0.000 1.003 185 A CB 0.183 19.166 19.000 -0.029 0.000 1.281 185 A HN 0.272 nan 8.150 nan 0.000 0.600 186 L N 0.463 121.657 121.223 -0.048 0.000 2.365 186 L HA 0.511 4.845 4.340 -0.009 0.000 0.273 186 L C 0.718 177.558 176.870 -0.050 0.000 1.000 186 L CA -0.519 54.289 54.840 -0.053 0.000 0.819 186 L CB 1.239 43.253 42.059 -0.075 0.000 1.284 186 L HN 0.203 nan 8.230 nan 0.000 0.418 187 N N 1.288 119.968 118.700 -0.033 0.000 2.043 187 N HA -0.142 4.593 4.740 -0.009 0.000 0.193 187 N C -0.337 175.166 175.510 -0.011 0.000 1.037 187 N CA 1.572 54.620 53.050 -0.003 0.000 0.851 187 N CB 0.152 38.644 38.487 0.007 0.000 1.027 187 N HN 0.606 nan 8.380 nan 0.000 0.422 188 D N 0.296 120.625 120.400 -0.117 0.000 3.179 188 D HA 0.085 4.720 4.640 -0.009 0.000 0.267 188 D C -0.382 175.695 176.300 -0.373 0.000 1.348 188 D CA -0.048 53.745 54.000 -0.346 0.000 0.897 188 D CB 0.050 40.530 40.800 -0.534 0.000 1.062 188 D HN -0.031 nan 8.370 nan 0.000 0.494 189 S N 0.588 116.163 115.700 -0.209 0.000 2.560 189 S HA 0.107 4.572 4.470 -0.009 0.000 0.284 189 S C 0.728 175.143 174.600 -0.309 0.000 1.327 189 S CA -0.429 57.618 58.200 -0.255 0.000 1.055 189 S CB 0.617 63.649 63.200 -0.281 0.000 0.868 189 S HN 0.173 nan 8.310 nan 0.000 0.506 190 R N 2.018 122.372 120.500 -0.242 0.000 2.649 190 R HA 0.335 4.670 4.340 -0.009 0.000 0.270 190 R C -0.869 175.158 176.300 -0.456 0.000 1.105 190 R CA -0.196 55.804 56.100 -0.167 0.000 1.193 190 R CB 0.310 30.566 30.300 -0.073 0.000 1.120 190 R HN 0.650 nan 8.270 nan 0.000 0.561 191 Y N -1.225 118.797 120.300 -0.463 0.000 2.598 191 Y HA 0.604 5.149 4.550 -0.008 0.000 0.340 191 Y C -0.061 175.370 175.900 -0.781 0.000 1.038 191 Y CA -0.861 56.818 58.100 -0.702 0.000 1.100 191 Y CB 2.266 40.121 38.460 -1.008 0.000 1.281 191 Y HN 0.658 nan 8.280 nan 0.000 0.488 192 A N 1.785 124.524 122.820 -0.135 0.000 2.475 192 A HA 0.832 5.147 4.320 -0.009 0.000 0.301 192 A C -2.228 175.541 177.584 0.309 0.000 1.059 192 A CA -0.612 51.519 52.037 0.157 0.000 0.710 192 A CB 1.663 20.724 19.000 0.102 0.000 1.288 192 A HN 0.656 nan 8.150 nan 0.000 0.408 193 L N 1.088 122.558 121.223 0.412 0.000 2.434 193 L HA 0.846 5.181 4.340 -0.009 0.000 0.260 193 L C -0.294 176.702 176.870 0.210 0.000 0.983 193 L CA 0.124 55.149 54.840 0.308 0.000 0.820 193 L CB 2.311 44.582 42.059 0.353 0.000 1.361 193 L HN 0.953 nan 8.230 nan 0.000 0.410 194 S N 2.303 118.101 115.700 0.163 0.000 2.548 194 S HA 0.909 5.374 4.470 -0.009 0.000 0.286 194 S C -1.264 173.434 174.600 0.164 0.000 1.098 194 S CA -0.168 58.119 58.200 0.146 0.000 0.930 194 S CB 1.705 64.970 63.200 0.109 0.000 1.070 194 S HN 0.938 nan 8.310 nan 0.000 0.480 195 S N 1.906 117.740 115.700 0.222 0.000 2.556 195 S HA 0.728 5.193 4.470 -0.009 0.000 0.271 195 S C -1.535 173.327 174.600 0.436 0.000 1.135 195 S CA -0.779 57.619 58.200 0.330 0.000 0.858 195 S CB 1.349 64.803 63.200 0.422 0.000 1.114 195 S HN 0.834 nan 8.310 nan 0.000 0.468 196 R N 1.302 121.974 120.500 0.287 0.000 2.562 196 R HA 0.713 5.048 4.340 -0.009 0.000 0.298 196 R C -1.486 174.634 176.300 -0.300 0.000 0.961 196 R CA -0.697 55.436 56.100 0.056 0.000 0.881 196 R CB 1.780 32.071 30.300 -0.015 0.000 1.159 196 R HN 0.485 nan 8.270 nan 0.000 0.450 197 L N 1.967 122.774 121.223 -0.694 0.000 2.349 197 L HA 0.550 4.885 4.340 -0.009 0.000 0.278 197 L C -1.070 175.495 176.870 -0.509 0.000 0.996 197 L CA -0.303 53.977 54.840 -0.934 0.000 0.825 197 L CB 1.545 42.523 42.059 -1.803 0.000 1.243 197 L HN 0.543 nan 8.230 nan 0.000 0.412 198 R N 4.257 124.553 120.500 -0.341 0.000 2.494 198 R HA 0.842 5.177 4.340 -0.009 0.000 0.305 198 R C -1.212 174.984 176.300 -0.174 0.000 0.959 198 R CA -0.546 55.419 56.100 -0.225 0.000 0.864 198 R CB 1.691 31.893 30.300 -0.163 0.000 1.159 198 R HN 0.675 nan 8.270 nan 0.000 0.446 199 V N 0.108 119.955 119.914 -0.112 0.000 3.158 199 V HA 0.632 4.747 4.120 -0.009 0.000 0.311 199 V C -0.007 176.102 176.094 0.025 0.000 1.181 199 V CA -0.995 61.273 62.300 -0.053 0.000 1.054 199 V CB 1.620 33.478 31.823 0.059 0.000 1.085 199 V HN 0.872 nan 8.190 nan 0.000 0.446 200 S N 0.871 116.615 115.700 0.073 0.000 2.584 200 S HA 0.530 4.995 4.470 -0.009 0.000 0.270 200 S C 1.341 176.071 174.600 0.215 0.000 1.346 200 S CA 0.202 58.474 58.200 0.121 0.000 1.018 200 S CB 1.072 64.350 63.200 0.131 0.000 0.899 200 S HN 2.005 nan 8.310 nan 0.000 0.542 201 A N 1.946 124.869 122.820 0.172 0.000 1.902 201 A HA -0.031 4.284 4.320 -0.009 0.000 0.217 201 A C 2.447 180.193 177.584 0.270 0.000 1.181 201 A CA 2.032 54.200 52.037 0.219 0.000 0.623 201 A CB -1.966 17.122 19.000 0.147 0.000 0.818 201 A HN 1.182 nan 8.150 nan 0.000 0.443 202 T N -3.375 111.307 114.554 0.213 0.000 2.821 202 T HA -0.137 4.208 4.350 -0.009 0.000 0.267 202 T C 1.733 176.559 174.700 0.210 0.000 1.046 202 T CA 1.343 63.549 62.100 0.176 0.000 1.139 202 T CB -0.573 68.373 68.868 0.131 0.000 0.871 202 T HN 0.276 nan 8.240 nan 0.000 0.454 203 F N 1.058 121.101 119.950 0.155 0.000 2.065 203 F HA -0.063 4.458 4.527 -0.011 0.000 0.298 203 F C 2.426 178.400 175.800 0.291 0.000 1.112 203 F CA 1.739 59.855 58.000 0.193 0.000 1.212 203 F CB -0.407 38.714 39.000 0.201 0.000 0.975 203 F HN 0.268 nan 8.300 nan 0.000 0.476 204 W N 1.202 122.721 121.300 0.366 0.000 2.350 204 W HA -0.256 4.398 4.660 -0.009 0.000 0.289 204 W C 1.675 178.283 176.519 0.149 0.000 1.215 204 W CA 1.770 59.264 57.345 0.247 0.000 1.236 204 W CB -0.471 29.051 29.460 0.103 0.000 1.130 204 W HN 0.212 nan 8.180 nan 0.000 0.541 205 Q N 0.052 119.840 119.800 -0.020 0.000 2.472 205 Q HA -0.092 4.243 4.340 -0.009 0.000 0.208 205 Q C 0.522 176.423 176.000 -0.165 0.000 0.958 205 Q CA 0.237 55.955 55.803 -0.142 0.000 0.932 205 Q CB -0.292 28.457 28.738 0.019 0.000 1.007 205 Q HN -0.014 nan 8.270 nan 0.000 0.508 206 N N 1.569 120.171 118.700 -0.163 0.000 2.401 206 N HA 0.034 4.769 4.740 -0.009 0.000 0.255 206 N C -2.004 173.412 175.510 -0.156 0.000 1.110 206 N CA -1.985 50.966 53.050 -0.165 0.000 0.949 206 N CB 1.076 39.429 38.487 -0.223 0.000 1.110 206 N HN -0.060 nan 8.380 nan 0.000 0.490 207 P HA -0.024 nan 4.420 nan 0.000 0.237 207 P C 0.690 178.036 177.300 0.077 0.000 1.178 207 P CA 0.537 63.608 63.100 -0.049 0.000 0.766 207 P CB 0.464 32.114 31.700 -0.083 0.000 0.876 208 R N -0.588 119.931 120.500 0.031 0.000 2.236 208 R HA 0.097 4.432 4.340 -0.009 0.000 0.208 208 R C 0.491 176.869 176.300 0.130 0.000 1.036 208 R CA 0.286 56.447 56.100 0.102 0.000 1.001 208 R CB -0.663 29.642 30.300 0.008 0.000 0.896 208 R HN 0.286 nan 8.270 nan 0.000 0.464 209 N N 1.754 120.434 118.700 -0.034 0.000 2.497 209 N HA -0.022 4.713 4.740 -0.009 0.000 0.271 209 N C -0.526 174.842 175.510 -0.237 0.000 1.142 209 N CA 0.219 53.124 53.050 -0.242 0.000 0.965 209 N CB 0.691 38.848 38.487 -0.551 0.000 1.077 209 N HN 0.152 nan 8.380 nan 0.000 0.462 210 H N 1.532 120.243 119.070 -0.598 0.000 2.489 210 H HA 0.468 5.021 4.556 -0.004 0.000 0.343 210 H C -1.365 173.566 175.328 -0.660 0.000 1.086 210 H CA -0.614 54.962 56.048 -0.787 0.000 1.198 210 H CB 0.351 29.564 29.762 -0.915 0.000 1.490 210 H HN 0.297 nan 8.280 nan 0.000 0.504 211 F N 3.944 123.459 119.950 -0.726 0.000 2.467 211 F HA 0.482 5.006 4.527 -0.005 0.000 0.336 211 F C 0.129 175.698 175.800 -0.385 0.000 1.123 211 F CA -0.788 57.050 58.000 -0.270 0.000 0.964 211 F CB 1.641 40.696 39.000 0.091 0.000 1.136 211 F HN 0.399 nan 8.300 nan 0.000 0.447 212 R N 2.150 122.693 120.500 0.073 0.000 2.513 212 R HA 0.612 4.947 4.340 -0.009 0.000 0.301 212 R C -1.655 174.708 176.300 0.105 0.000 0.968 212 R CA -0.524 55.609 56.100 0.054 0.000 0.872 212 R CB 1.602 31.927 30.300 0.042 0.000 1.177 212 R HN 0.884 nan 8.270 nan 0.000 0.444 213 c N 4.604 123.097 118.600 -0.178 0.000 2.265 213 c HA 0.370 4.934 4.570 -0.009 0.000 0.332 213 c C -0.272 173.671 174.090 -0.245 0.000 1.248 213 c CA -0.194 55.816 56.329 -0.531 0.000 1.727 213 c CB 0.526 42.556 42.510 -0.799 0.000 2.348 213 c HN 0.852 nan 8.230 nan 0.000 0.519 214 Q N 4.658 124.376 119.800 -0.137 0.000 2.333 214 Q HA 0.669 5.004 4.340 -0.009 0.000 0.267 214 Q C -1.657 174.293 176.000 -0.083 0.000 1.012 214 Q CA -0.473 55.294 55.803 -0.061 0.000 0.824 214 Q CB 1.767 30.535 28.738 0.052 0.000 1.290 214 Q HN 0.668 nan 8.270 nan 0.000 0.449 215 V N 4.124 123.973 119.914 -0.109 0.000 2.376 215 V HA 0.182 4.297 4.120 -0.009 0.000 0.287 215 V C -0.513 175.515 176.094 -0.111 0.000 1.015 215 V CA -0.746 61.481 62.300 -0.120 0.000 0.834 215 V CB 1.388 33.107 31.823 -0.174 0.000 1.001 215 V HN 0.774 nan 8.190 nan 0.000 0.428 216 Q N 4.182 123.919 119.800 -0.106 0.000 2.295 216 Q HA 0.372 4.707 4.340 -0.009 0.000 0.259 216 Q C -1.210 174.630 176.000 -0.267 0.000 0.976 216 Q CA 0.103 55.781 55.803 -0.208 0.000 0.923 216 Q CB 0.876 29.484 28.738 -0.218 0.000 1.185 216 Q HN 0.586 nan 8.270 nan 0.000 0.410 217 F N 4.956 124.638 119.950 -0.446 0.000 2.436 217 F HA 0.472 4.993 4.527 -0.010 0.000 0.340 217 F C -1.620 173.890 175.800 -0.483 0.000 1.113 217 F CA -0.881 56.900 58.000 -0.364 0.000 1.022 217 F CB 0.819 39.686 39.000 -0.222 0.000 1.128 217 F HN 0.539 nan 8.300 nan 0.000 0.466 218 Y N 5.089 124.833 120.300 -0.927 0.000 2.342 218 Y HA 0.621 5.167 4.550 -0.007 0.000 0.338 218 Y C 0.572 175.818 175.900 -1.090 0.000 0.965 218 Y CA -0.209 57.443 58.100 -0.747 0.000 1.159 218 Y CB 1.394 39.548 38.460 -0.511 0.000 1.157 218 Y HN 0.789 nan 8.280 nan 0.000 0.486 219 G N 1.713 110.122 108.800 -0.652 0.000 3.253 219 G HA2 0.464 4.419 3.960 -0.009 0.000 0.175 219 G HA3 0.464 4.419 3.960 -0.009 0.000 0.175 219 G C -1.152 173.659 174.900 -0.148 0.000 1.098 219 G CA -0.779 44.057 45.100 -0.441 0.000 0.790 219 G HN 0.254 nan 8.290 nan 0.000 0.648 220 L N 1.203 122.369 121.223 -0.095 0.000 2.466 220 L HA 0.474 4.809 4.340 -0.009 0.000 0.257 220 L C 1.289 178.120 176.870 -0.066 0.000 1.189 220 L CA -0.135 54.659 54.840 -0.077 0.000 0.813 220 L CB 1.315 43.292 42.059 -0.136 0.000 1.118 220 L HN 0.645 nan 8.230 nan 0.000 0.471 221 S N -0.565 115.113 115.700 -0.037 0.000 2.713 221 S HA 0.324 4.789 4.470 -0.009 0.000 0.283 221 S C 0.775 175.356 174.600 -0.032 0.000 1.161 221 S CA -0.543 57.642 58.200 -0.026 0.000 0.999 221 S CB 0.981 64.180 63.200 -0.003 0.000 1.039 221 S HN 0.636 nan 8.310 nan 0.000 0.548 222 E N 0.314 120.500 120.200 -0.024 0.000 2.204 222 E HA -0.173 4.172 4.350 -0.009 0.000 0.194 222 E C 1.686 178.289 176.600 0.005 0.000 0.989 222 E CA 0.954 57.344 56.400 -0.018 0.000 0.824 222 E CB -0.184 29.508 29.700 -0.014 0.000 0.756 222 E HN 0.747 nan 8.360 nan 0.000 0.477 223 N N 0.959 119.664 118.700 0.009 0.000 2.244 223 N HA -0.114 4.620 4.740 -0.009 0.000 0.183 223 N C -0.103 175.427 175.510 0.034 0.000 1.016 223 N CA 0.685 53.747 53.050 0.019 0.000 0.866 223 N CB 0.049 38.544 38.487 0.013 0.000 0.980 223 N HN 0.003 nan 8.380 nan 0.000 0.430 224 D N 1.225 121.646 120.400 0.035 0.000 2.488 224 D HA -0.064 4.571 4.640 -0.009 0.000 0.238 224 D C -0.078 176.288 176.300 0.110 0.000 1.138 224 D CA 0.211 54.248 54.000 0.062 0.000 0.873 224 D CB 0.498 41.330 40.800 0.054 0.000 1.183 224 D HN 0.546 nan 8.370 nan 0.000 0.458 225 E N 2.095 122.370 120.200 0.126 0.000 2.360 225 E HA 0.140 4.485 4.350 -0.009 0.000 0.269 225 E C -0.675 176.099 176.600 0.290 0.000 1.022 225 E CA -0.546 55.948 56.400 0.156 0.000 0.887 225 E CB 1.124 30.880 29.700 0.093 0.000 0.990 225 E HN 0.425 nan 8.360 nan 0.000 0.426 226 W N 4.320 125.621 121.300 0.002 0.000 2.715 226 W HA 0.209 4.865 4.660 -0.006 0.000 0.331 226 W C -0.718 175.800 176.519 -0.001 0.000 1.031 226 W CA -0.664 56.681 57.345 -0.001 0.000 1.237 226 W CB 2.240 31.700 29.460 -0.000 0.000 1.378 226 W HN 0.829 nan 8.180 nan 0.000 0.454 227 T N 0.100 114.357 114.554 -0.495 0.000 3.145 227 T HA 0.069 4.414 4.350 -0.009 0.000 0.281 227 T C 0.596 174.967 174.700 -0.550 0.000 1.003 227 T CA 0.002 61.871 62.100 -0.385 0.000 0.901 227 T CB 0.518 69.245 68.868 -0.235 0.000 1.112 227 T HN 0.459 nan 8.240 nan 0.000 0.535 228 Q N 1.049 120.209 119.800 -1.067 0.000 2.319 228 Q HA 0.114 4.448 4.340 -0.009 0.000 0.202 228 Q C 0.516 176.344 176.000 -0.286 0.000 0.896 228 Q CA 0.296 55.630 55.803 -0.782 0.000 0.942 228 Q CB 0.060 28.077 28.738 -1.202 0.000 1.083 228 Q HN 0.508 nan 8.270 nan 0.000 0.510 229 D N 0.644 120.947 120.400 -0.161 0.000 2.808 229 D HA -0.211 4.424 4.640 -0.009 0.000 0.195 229 D C -0.126 176.247 176.300 0.120 0.000 1.057 229 D CA 1.501 55.508 54.000 0.011 0.000 1.026 229 D CB -0.251 40.539 40.800 -0.016 0.000 1.115 229 D HN 0.496 nan 8.370 nan 0.000 0.421 230 R N -0.184 120.446 120.500 0.216 0.000 2.553 230 R HA 0.777 5.112 4.340 -0.009 0.000 0.263 230 R C 0.351 176.895 176.300 0.407 0.000 1.066 230 R CA -0.244 56.027 56.100 0.285 0.000 1.135 230 R CB 0.693 31.171 30.300 0.296 0.000 1.148 230 R HN 0.031 nan 8.270 nan 0.000 0.558 231 A N 1.652 124.606 122.820 0.222 0.000 2.567 231 A HA -0.025 4.290 4.320 -0.009 0.000 0.240 231 A C 0.115 177.659 177.584 -0.067 0.000 1.053 231 A CA 0.061 52.157 52.037 0.098 0.000 0.755 231 A CB -0.063 18.959 19.000 0.037 0.000 0.978 231 A HN 0.695 nan 8.150 nan 0.000 0.507 232 K N 4.025 124.209 120.400 -0.360 0.000 2.453 232 K HA 0.087 4.402 4.320 -0.009 0.000 0.280 232 K C -2.005 174.222 176.600 -0.622 0.000 1.045 232 K CA -1.166 54.484 56.287 -1.062 0.000 1.059 232 K CB 0.428 32.476 32.500 -0.752 0.000 0.901 232 K HN 0.432 nan 8.250 nan 0.000 0.475 233 P HA -0.015 nan 4.420 nan 0.000 0.231 233 P C -0.076 177.185 177.300 -0.064 0.000 1.756 233 P CA -0.200 62.748 63.100 -0.254 0.000 0.990 233 P CB -0.427 31.144 31.700 -0.215 0.000 1.973 234 V N -1.062 118.791 119.914 -0.103 0.000 3.051 234 V HA 0.279 4.394 4.120 -0.009 0.000 0.306 234 V C 0.602 176.730 176.094 0.056 0.000 1.083 234 V CA -0.327 61.941 62.300 -0.054 0.000 1.104 234 V CB -0.408 31.362 31.823 -0.088 0.000 1.027 234 V HN 0.139 nan 8.190 nan 0.000 0.483 235 T N 5.002 119.533 114.554 -0.039 0.000 2.866 235 T HA 0.304 4.649 4.350 -0.009 0.000 0.293 235 T C 0.040 174.706 174.700 -0.057 0.000 1.005 235 T CA 0.641 62.675 62.100 -0.110 0.000 1.162 235 T CB -0.523 68.251 68.868 -0.157 0.000 0.968 235 T HN 1.077 nan 8.240 nan 0.000 0.530 236 Q N 1.936 121.719 119.800 -0.028 0.000 2.630 236 Q HA 0.520 4.855 4.340 -0.009 0.000 0.295 236 Q C -1.779 174.177 176.000 -0.073 0.000 0.944 236 Q CA -1.166 54.612 55.803 -0.041 0.000 0.766 236 Q CB 1.137 29.873 28.738 -0.004 0.000 1.471 236 Q HN 0.321 nan 8.270 nan 0.000 0.416 237 I N 2.127 122.644 120.570 -0.088 0.000 2.331 237 I HA 0.412 4.576 4.170 -0.009 0.000 0.292 237 I C -0.416 175.648 176.117 -0.087 0.000 0.998 237 I CA -0.732 60.508 61.300 -0.100 0.000 1.267 237 I CB 1.367 39.301 38.000 -0.111 0.000 1.386 237 I HN 0.482 nan 8.210 nan 0.000 0.476 238 V N 5.431 125.288 119.914 -0.095 0.000 2.555 238 V HA 0.631 4.746 4.120 -0.009 0.000 0.302 238 V C 0.053 176.087 176.094 -0.100 0.000 1.038 238 V CA -0.470 61.774 62.300 -0.094 0.000 0.887 238 V CB 1.964 33.725 31.823 -0.103 0.000 0.991 238 V HN 0.853 nan 8.190 nan 0.000 0.434 239 S N 2.506 118.154 115.700 -0.087 0.000 2.618 239 S HA 0.951 5.416 4.470 -0.009 0.000 0.277 239 S C -1.005 173.550 174.600 -0.076 0.000 1.138 239 S CA 0.130 58.276 58.200 -0.092 0.000 0.844 239 S CB 2.053 65.200 63.200 -0.088 0.000 1.127 239 S HN 1.510 nan 8.310 nan 0.000 0.474 240 A N 2.123 124.892 122.820 -0.085 0.000 2.520 240 A HA 0.784 5.099 4.320 -0.009 0.000 0.298 240 A C -1.251 176.304 177.584 -0.048 0.000 1.051 240 A CA -0.749 51.249 52.037 -0.065 0.000 0.690 240 A CB 1.392 20.337 19.000 -0.092 0.000 1.281 240 A HN 0.898 nan 8.150 nan 0.000 0.402 241 E N 0.811 121.008 120.200 -0.005 0.000 2.343 241 E HA 0.828 5.173 4.350 -0.009 0.000 0.270 241 E C -0.569 176.065 176.600 0.057 0.000 0.895 241 E CA -0.985 55.407 56.400 -0.013 0.000 0.767 241 E CB 2.315 32.005 29.700 -0.016 0.000 1.248 241 E HN 1.208 nan 8.360 nan 0.000 0.440 242 A N 1.473 124.327 122.820 0.057 0.000 2.515 242 A HA 0.687 5.002 4.320 -0.009 0.000 0.296 242 A C -2.031 175.669 177.584 0.194 0.000 1.094 242 A CA -0.873 51.297 52.037 0.221 0.000 0.718 242 A CB 0.910 20.092 19.000 0.302 0.000 1.307 242 A HN 0.608 nan 8.150 nan 0.000 0.408 243 W N 0.210 121.669 121.300 0.264 0.000 2.689 243 W HA 0.570 5.222 4.660 -0.014 0.000 0.340 243 W C 0.866 177.311 176.519 -0.123 0.000 1.060 243 W CA 0.018 57.488 57.345 0.208 0.000 1.218 243 W CB 1.458 30.979 29.460 0.102 0.000 1.410 243 W HN 1.105 nan 8.180 nan 0.000 0.528 244 G N 1.756 110.616 108.800 0.100 0.000 2.464 244 G HA2 0.168 4.123 3.960 -0.009 0.000 0.231 244 G HA3 0.168 4.123 3.960 -0.009 0.000 0.231 244 G C -0.648 173.907 174.900 -0.576 0.000 1.267 244 G CA -0.351 44.414 45.100 -0.559 0.000 0.863 244 G HN 0.508 nan 8.290 nan 0.000 0.559 245 R N 1.894 121.851 120.500 -0.905 0.000 2.422 245 R HA 0.478 4.813 4.340 -0.009 0.000 0.307 245 R C 1.209 177.351 176.300 -0.263 0.000 1.004 245 R CA -0.091 55.761 56.100 -0.414 0.000 0.882 245 R CB 0.921 31.096 30.300 -0.208 0.000 1.164 245 R HN 0.577 nan 8.270 nan 0.000 0.489 246 A N 3.343 126.074 122.820 -0.148 0.000 1.903 246 A HA -0.199 4.116 4.320 -0.009 0.000 0.219 246 A C 0.631 178.202 177.584 -0.022 0.000 1.191 246 A CA 1.820 53.809 52.037 -0.079 0.000 0.638 246 A CB -0.692 18.274 19.000 -0.056 0.000 0.823 246 A HN 0.977 nan 8.150 nan 0.000 0.451 247 D N 0.000 120.402 120.400 0.003 0.000 6.856 247 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 247 D CA 0.000 54.026 54.000 0.043 0.000 0.868 247 D CB 0.000 40.854 40.800 0.091 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683