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 2gtz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.800 174.900 -0.166 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 2 S N 0.586 116.138 115.700 -0.248 0.000 2.610 2 S HA 0.690 5.159 4.470 -0.002 0.000 0.273 2 S C -0.463 173.842 174.600 -0.490 0.000 1.274 2 S CA -0.349 57.721 58.200 -0.216 0.000 1.023 2 S CB 0.626 63.763 63.200 -0.104 0.000 0.962 2 S HN 0.315 nan 8.310 nan 0.000 0.523 3 H N 0.681 119.765 119.070 0.022 0.000 2.928 3 H HA 0.589 5.144 4.556 -0.001 0.000 0.371 3 H C -0.746 174.586 175.328 0.007 0.000 1.186 3 H CA -0.644 55.395 56.048 -0.016 0.000 1.134 3 H CB 1.823 31.507 29.762 -0.130 0.000 1.824 3 H HN 0.744 nan 8.280 nan 0.000 0.554 4 S N 1.158 116.968 115.700 0.182 0.000 2.569 4 S HA 0.600 5.069 4.470 -0.002 0.000 0.280 4 S C -0.620 174.098 174.600 0.197 0.000 1.111 4 S CA -0.971 57.338 58.200 0.181 0.000 0.887 4 S CB 2.697 66.025 63.200 0.214 0.000 1.095 4 S HN 0.598 nan 8.310 nan 0.000 0.476 5 M N 2.151 121.872 119.600 0.202 0.000 2.311 5 M HA 0.614 5.093 4.480 -0.002 0.000 0.325 5 M C -1.296 175.140 176.300 0.226 0.000 1.061 5 M CA -0.359 55.081 55.300 0.234 0.000 0.957 5 M CB 1.497 34.250 32.600 0.255 0.000 1.646 5 M HN 0.899 nan 8.290 nan 0.000 0.434 6 R N 3.007 123.601 120.500 0.156 0.000 2.673 6 R HA 0.502 4.841 4.340 -0.002 0.000 0.281 6 R C -2.057 174.047 176.300 -0.327 0.000 0.991 6 R CA -0.632 55.461 56.100 -0.012 0.000 0.896 6 R CB 2.320 32.595 30.300 -0.042 0.000 1.201 6 R HN 0.637 nan 8.270 nan 0.000 0.457 7 Y N 1.388 121.440 120.300 -0.413 0.000 2.377 7 Y HA 0.489 5.038 4.550 -0.002 0.000 0.339 7 Y C -0.602 174.687 175.900 -1.018 0.000 1.011 7 Y CA -0.525 57.200 58.100 -0.625 0.000 1.093 7 Y CB 1.482 39.520 38.460 -0.705 0.000 1.201 7 Y HN 0.379 nan 8.280 nan 0.000 0.455 8 F N 3.358 122.959 119.950 -0.582 0.000 2.529 8 F HA 0.584 5.109 4.527 -0.002 0.000 0.320 8 F C -1.168 174.188 175.800 -0.739 0.000 1.118 8 F CA -1.073 56.663 58.000 -0.441 0.000 0.915 8 F CB 1.176 40.054 39.000 -0.203 0.000 1.161 8 F HN 0.214 nan 8.300 nan 0.000 0.445 9 F N 0.652 120.606 119.950 0.008 0.000 2.540 9 F HA 0.656 5.181 4.527 -0.002 0.000 0.317 9 F C -0.172 175.497 175.800 -0.218 0.000 1.104 9 F CA -0.838 57.036 58.000 -0.210 0.000 0.913 9 F CB 2.488 41.380 39.000 -0.181 0.000 1.170 9 F HN 0.211 nan 8.300 nan 0.000 0.450 10 T N 1.317 115.757 114.554 -0.191 0.000 2.879 10 T HA 0.477 4.825 4.350 -0.002 0.000 0.290 10 T C -0.988 173.672 174.700 -0.067 0.000 0.993 10 T CA -0.779 61.267 62.100 -0.090 0.000 0.975 10 T CB 1.720 70.540 68.868 -0.079 0.000 0.981 10 T HN 0.503 nan 8.240 nan 0.000 0.439 11 S N 2.227 117.998 115.700 0.117 0.000 2.532 11 S HA 0.748 5.217 4.470 -0.002 0.000 0.299 11 S C -0.869 173.845 174.600 0.189 0.000 1.105 11 S CA -0.521 57.833 58.200 0.256 0.000 1.018 11 S CB 0.740 64.214 63.200 0.456 0.000 1.021 11 S HN 0.495 nan 8.310 nan 0.000 0.483 12 V N 4.417 124.425 119.914 0.157 0.000 2.487 12 V HA 0.541 4.660 4.120 -0.002 0.000 0.298 12 V C 0.190 176.358 176.094 0.124 0.000 1.028 12 V CA -0.891 61.481 62.300 0.119 0.000 0.860 12 V CB 1.834 33.694 31.823 0.062 0.000 0.991 12 V HN 0.971 nan 8.190 nan 0.000 0.427 13 S N 4.899 120.679 115.700 0.134 0.000 2.584 13 S HA 0.604 5.073 4.470 -0.002 0.000 0.273 13 S C -0.055 174.595 174.600 0.082 0.000 1.311 13 S CA -0.787 57.487 58.200 0.123 0.000 1.034 13 S CB 0.736 64.031 63.200 0.159 0.000 0.939 13 S HN 0.852 nan 8.310 nan 0.000 0.513 14 R N 0.365 120.907 120.500 0.069 0.000 2.513 14 R HA 0.377 4.715 4.340 -0.002 0.000 0.283 14 R C -3.281 173.046 176.300 0.044 0.000 1.535 14 R CA -1.951 54.177 56.100 0.046 0.000 1.315 14 R CB 0.134 30.455 30.300 0.036 0.000 1.163 14 R HN 0.324 nan 8.270 nan 0.000 0.573 15 P HA -0.118 nan 4.420 nan 0.000 0.252 15 P C 0.941 178.260 177.300 0.031 0.000 1.147 15 P CA 1.886 65.012 63.100 0.044 0.000 0.779 15 P CB 0.246 31.971 31.700 0.041 0.000 0.733 16 G N 3.569 112.387 108.800 0.031 0.000 2.168 16 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.257 16 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.257 16 G C 0.628 175.540 174.900 0.020 0.000 0.997 16 G CA -0.023 45.091 45.100 0.024 0.000 0.708 16 G HN 0.599 nan 8.290 nan 0.000 0.520 17 R N -0.520 119.994 120.500 0.023 0.000 2.659 17 R HA 0.492 4.831 4.340 -0.002 0.000 0.418 17 R C 1.218 177.532 176.300 0.023 0.000 1.076 17 R CA 0.340 56.452 56.100 0.019 0.000 1.093 17 R CB 0.614 30.924 30.300 0.017 0.000 1.400 17 R HN 1.401 nan 8.270 nan 0.000 0.583 18 G N 1.345 110.161 108.800 0.027 0.000 2.512 18 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.210 18 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.210 18 G C -0.710 174.213 174.900 0.039 0.000 1.295 18 G CA -0.831 44.287 45.100 0.029 0.000 0.934 18 G HN 0.281 nan 8.290 nan 0.000 0.554 19 E N 1.706 121.932 120.200 0.043 0.000 2.422 19 E HA 0.375 4.724 4.350 -0.002 0.000 0.260 19 E C -1.990 174.653 176.600 0.072 0.000 1.108 19 E CA -0.625 55.808 56.400 0.055 0.000 0.943 19 E CB 0.368 30.102 29.700 0.057 0.000 0.961 19 E HN 0.336 nan 8.360 nan 0.000 0.443 20 P HA 0.051 nan 4.420 nan 0.000 0.272 20 P C -0.869 176.516 177.300 0.142 0.000 1.223 20 P CA -0.251 62.921 63.100 0.119 0.000 0.784 20 P CB 0.562 32.353 31.700 0.151 0.000 0.923 21 R N 2.071 122.652 120.500 0.134 0.000 2.390 21 R HA 0.481 4.820 4.340 -0.002 0.000 0.291 21 R C -1.521 174.913 176.300 0.224 0.000 1.070 21 R CA -0.052 56.126 56.100 0.130 0.000 1.014 21 R CB -0.423 29.915 30.300 0.064 0.000 1.007 21 R HN 0.383 nan 8.270 nan 0.000 0.466 22 F N 5.522 125.515 119.950 0.070 0.000 2.539 22 F HA 0.565 5.091 4.527 -0.002 0.000 0.318 22 F C -1.373 174.491 175.800 0.106 0.000 1.135 22 F CA -0.964 57.106 58.000 0.117 0.000 0.915 22 F CB 1.105 40.224 39.000 0.197 0.000 1.176 22 F HN 0.443 nan 8.300 nan 0.000 0.440 23 I N 5.353 125.604 120.570 -0.531 0.000 2.498 23 I HA 0.701 4.870 4.170 -0.002 0.000 0.290 23 I C -0.830 174.968 176.117 -0.532 0.000 1.032 23 I CA -0.732 60.343 61.300 -0.375 0.000 1.073 23 I CB 2.009 39.883 38.000 -0.210 0.000 1.251 23 I HN 0.746 nan 8.210 nan 0.000 0.426 24 A N 6.271 128.930 122.820 -0.268 0.000 2.355 24 A HA 0.908 5.227 4.320 -0.002 0.000 0.317 24 A C -0.817 176.663 177.584 -0.173 0.000 1.094 24 A CA -0.574 51.310 52.037 -0.254 0.000 0.764 24 A CB 1.541 20.570 19.000 0.048 0.000 1.230 24 A HN 0.604 nan 8.150 nan 0.000 0.448 25 V N -0.530 119.256 119.914 -0.214 0.000 2.962 25 V HA 1.002 5.121 4.120 -0.002 0.000 0.313 25 V C 0.048 176.072 176.094 -0.117 0.000 1.099 25 V CA -0.186 62.029 62.300 -0.140 0.000 0.971 25 V CB 1.565 33.348 31.823 -0.067 0.000 1.028 25 V HN 1.498 nan 8.190 nan 0.000 0.430 26 G N 1.320 109.902 108.800 -0.363 0.000 2.513 26 G HA2 0.711 4.670 3.960 -0.002 0.000 0.317 26 G HA3 0.711 4.670 3.960 -0.002 0.000 0.317 26 G C -2.049 172.617 174.900 -0.390 0.000 1.277 26 G CA -0.631 44.088 45.100 -0.636 0.000 0.955 26 G HN 0.668 nan 8.290 nan 0.000 0.484 27 Y N 0.353 120.701 120.300 0.080 0.000 2.499 27 Y HA 0.512 5.062 4.550 -0.001 0.000 0.347 27 Y C -0.027 176.156 175.900 0.473 0.000 0.987 27 Y CA -0.803 57.527 58.100 0.384 0.000 1.044 27 Y CB 2.859 41.511 38.460 0.321 0.000 1.245 27 Y HN 0.365 nan 8.280 nan 0.000 0.461 28 V N 4.344 124.609 119.914 0.586 0.000 2.347 28 V HA 0.267 4.386 4.120 -0.002 0.000 0.280 28 V C -0.189 176.137 176.094 0.387 0.000 1.021 28 V CA -0.678 61.828 62.300 0.343 0.000 0.847 28 V CB 0.625 32.518 31.823 0.117 0.000 0.990 28 V HN 0.968 nan 8.190 nan 0.000 0.444 29 D N 3.419 124.015 120.400 0.326 0.000 3.608 29 D HA -0.233 4.406 4.640 -0.002 0.000 0.152 29 D C 0.463 176.965 176.300 0.335 0.000 0.971 29 D CA 1.708 55.879 54.000 0.285 0.000 1.072 29 D CB -0.317 40.668 40.800 0.309 0.000 0.507 29 D HN 0.710 nan 8.370 nan 0.000 0.520 30 D N 0.798 121.418 120.400 0.366 0.000 2.491 30 D HA 0.159 4.798 4.640 -0.002 0.000 0.228 30 D C -0.293 176.455 176.300 0.746 0.000 1.183 30 D CA 0.406 54.669 54.000 0.439 0.000 0.827 30 D CB 0.206 41.105 40.800 0.166 0.000 0.989 30 D HN 0.040 nan 8.370 nan 0.000 0.494 31 T N 0.860 115.837 114.554 0.705 0.000 2.815 31 T HA 0.172 4.521 4.350 -0.002 0.000 0.289 31 T C -0.047 174.845 174.700 0.319 0.000 1.000 31 T CA -0.563 61.848 62.100 0.519 0.000 0.958 31 T CB 2.586 71.740 68.868 0.476 0.000 0.944 31 T HN -0.028 nan 8.240 nan 0.000 0.442 32 Q N 2.352 122.077 119.800 -0.126 0.000 2.327 32 Q HA 0.347 4.686 4.340 -0.002 0.000 0.254 32 Q C -0.178 175.713 176.000 -0.182 0.000 0.952 32 Q CA -0.167 55.250 55.803 -0.642 0.000 0.884 32 Q CB 0.384 28.622 28.738 -0.834 0.000 1.224 32 Q HN 0.819 nan 8.270 nan 0.000 0.422 33 F N 1.793 121.521 119.950 -0.370 0.000 2.856 33 F HA 0.311 4.836 4.527 -0.002 0.000 0.338 33 F C -0.590 175.049 175.800 -0.269 0.000 1.005 33 F CA -0.372 57.376 58.000 -0.421 0.000 1.155 33 F CB 0.325 38.956 39.000 -0.616 0.000 1.010 33 F HN 0.200 nan 8.300 nan 0.000 0.587 34 V N 0.557 120.045 119.914 -0.710 0.000 3.114 34 V HA 0.856 4.975 4.120 -0.002 0.000 0.308 34 V C -0.878 175.057 176.094 -0.264 0.000 1.168 34 V CA -1.202 60.882 62.300 -0.360 0.000 1.015 34 V CB 1.939 33.583 31.823 -0.299 0.000 1.050 34 V HN 0.578 nan 8.190 nan 0.000 0.433 35 R N 1.631 122.075 120.500 -0.093 0.000 2.739 35 R HA 0.851 5.190 4.340 -0.002 0.000 0.271 35 R C -2.174 174.192 176.300 0.110 0.000 1.010 35 R CA -0.649 55.422 56.100 -0.047 0.000 0.897 35 R CB 2.207 32.450 30.300 -0.094 0.000 1.236 35 R HN 0.875 nan 8.270 nan 0.000 0.466 36 F N 1.457 121.379 119.950 -0.046 0.000 2.561 36 F HA 0.446 4.972 4.527 -0.002 0.000 0.313 36 F C -1.738 174.065 175.800 0.005 0.000 1.126 36 F CA -0.790 57.220 58.000 0.016 0.000 0.918 36 F CB 2.364 41.422 39.000 0.097 0.000 1.199 36 F HN 0.744 nan 8.300 nan 0.000 0.444 37 D N 2.610 122.565 120.400 -0.741 0.000 2.593 37 D HA 0.224 4.863 4.640 -0.002 0.000 0.251 37 D C 0.526 176.359 176.300 -0.779 0.000 1.140 37 D CA -0.100 53.579 54.000 -0.535 0.000 0.855 37 D CB 2.075 42.697 40.800 -0.296 0.000 1.267 37 D HN 0.495 nan 8.370 nan 0.000 0.532 38 S N 2.490 117.948 115.700 -0.402 0.000 2.442 38 S HA -0.154 4.315 4.470 -0.002 0.000 0.236 38 S C 1.014 175.548 174.600 -0.110 0.000 1.007 38 S CA 0.784 58.895 58.200 -0.149 0.000 0.965 38 S CB 0.041 63.363 63.200 0.203 0.000 0.773 38 S HN 0.414 nan 8.310 nan 0.000 0.504 39 D N 1.952 122.281 120.400 -0.118 0.000 2.348 39 D HA 0.417 5.056 4.640 -0.002 0.000 0.211 39 D C 0.890 177.131 176.300 -0.098 0.000 0.998 39 D CA 0.585 54.540 54.000 -0.075 0.000 0.873 39 D CB -0.003 40.766 40.800 -0.052 0.000 0.925 39 D HN 0.602 nan 8.370 nan 0.000 0.524 40 A N 0.216 122.939 122.820 -0.162 0.000 2.313 40 A HA 0.542 4.861 4.320 -0.002 0.000 0.261 40 A C 1.547 179.071 177.584 -0.099 0.000 1.090 40 A CA 0.309 52.263 52.037 -0.138 0.000 0.807 40 A CB 0.578 19.470 19.000 -0.179 0.000 1.055 40 A HN 0.122 nan 8.150 nan 0.000 0.492 41 A N 0.523 123.301 122.820 -0.070 0.000 1.930 41 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 41 A C 2.413 179.980 177.584 -0.029 0.000 1.175 41 A CA 2.283 54.294 52.037 -0.042 0.000 0.627 41 A CB -1.093 17.885 19.000 -0.036 0.000 0.815 41 A HN 1.649 nan 8.150 nan 0.000 0.443 42 S N -1.654 114.023 115.700 -0.039 0.000 2.383 42 S HA -0.170 4.299 4.470 -0.002 0.000 0.227 42 S C 0.901 175.526 174.600 0.041 0.000 1.026 42 S CA 1.185 59.378 58.200 -0.010 0.000 0.981 42 S CB -0.337 62.848 63.200 -0.025 0.000 0.818 42 S HN 0.546 nan 8.310 nan 0.000 0.472 43 Q N 0.435 120.266 119.800 0.051 0.000 2.475 43 Q HA -0.126 4.213 4.340 -0.002 0.000 0.280 43 Q C -0.799 175.415 176.000 0.357 0.000 1.234 43 Q CA 0.909 56.841 55.803 0.214 0.000 0.873 43 Q CB -1.280 27.559 28.738 0.169 0.000 1.256 43 Q HN 0.627 nan 8.270 nan 0.000 0.475 44 R N -0.138 120.550 120.500 0.313 0.000 2.750 44 R HA 0.509 4.848 4.340 -0.002 0.000 0.281 44 R C 0.199 176.741 176.300 0.402 0.000 0.972 44 R CA -1.325 54.942 56.100 0.279 0.000 0.912 44 R CB 0.952 31.324 30.300 0.119 0.000 1.187 44 R HN 0.173 nan 8.270 nan 0.000 0.464 45 M N 1.924 121.729 119.600 0.342 0.000 2.252 45 M HA 0.060 4.539 4.480 -0.002 0.000 0.348 45 M C -0.448 176.009 176.300 0.261 0.000 1.334 45 M CA 1.177 56.683 55.300 0.343 0.000 1.071 45 M CB 0.258 33.025 32.600 0.278 0.000 1.763 45 M HN 0.358 nan 8.290 nan 0.000 0.452 46 E N 6.673 126.955 120.200 0.138 0.000 2.256 46 E HA 0.515 4.864 4.350 -0.002 0.000 0.267 46 E C -2.528 174.015 176.600 -0.095 0.000 0.892 46 E CA -2.154 54.178 56.400 -0.114 0.000 0.775 46 E CB 1.309 30.941 29.700 -0.113 0.000 1.207 46 E HN 0.476 nan 8.360 nan 0.000 0.420 47 P HA 0.117 nan 4.420 nan 0.000 0.271 47 P C -0.260 176.951 177.300 -0.149 0.000 1.216 47 P CA -0.253 62.780 63.100 -0.111 0.000 0.776 47 P CB 0.919 32.483 31.700 -0.227 0.000 0.881 48 R N 0.680 121.082 120.500 -0.162 0.000 2.566 48 R HA 0.511 4.850 4.340 -0.002 0.000 0.388 48 R C -0.096 176.069 176.300 -0.226 0.000 0.989 48 R CA -0.295 55.692 56.100 -0.188 0.000 1.164 48 R CB 0.729 30.908 30.300 -0.202 0.000 1.459 48 R HN 0.564 nan 8.270 nan 0.000 0.553 49 A N 0.941 123.563 122.820 -0.330 0.000 2.486 49 A HA 0.622 4.941 4.320 -0.002 0.000 0.300 49 A C -2.217 175.071 177.584 -0.495 0.000 1.048 49 A CA -1.224 50.522 52.037 -0.484 0.000 0.696 49 A CB 1.914 20.337 19.000 -0.961 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.335 178.587 177.300 -0.079 0.000 1.153 50 P CA 1.712 64.738 63.100 -0.124 0.000 0.858 50 P CB -0.150 31.559 31.700 0.015 0.000 0.789 51 W N -1.243 120.069 121.300 0.019 0.000 2.825 51 W HA 0.134 4.793 4.660 -0.002 0.000 0.243 51 W C 1.168 177.699 176.519 0.021 0.000 1.293 51 W CA -0.150 57.204 57.345 0.016 0.000 1.403 51 W CB -1.256 28.200 29.460 -0.008 0.000 1.134 51 W HN -0.089 nan 8.180 nan 0.000 0.666 52 I N 1.606 122.003 120.570 -0.287 0.000 3.427 52 I HA -0.025 4.144 4.170 -0.002 0.000 0.288 52 I C 2.128 178.334 176.117 0.149 0.000 1.249 52 I CA 0.876 62.098 61.300 -0.129 0.000 1.421 52 I CB -0.239 37.593 38.000 -0.280 0.000 1.086 52 I HN -0.145 nan 8.210 nan 0.000 0.448 53 E N 0.329 120.590 120.200 0.101 0.000 2.265 53 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 53 E C 1.781 178.505 176.600 0.207 0.000 0.996 53 E CA 1.211 57.704 56.400 0.155 0.000 0.832 53 E CB -0.140 29.575 29.700 0.024 0.000 0.756 53 E HN 0.702 nan 8.360 nan 0.000 0.491 54 Q N 0.915 120.814 119.800 0.165 0.000 2.435 54 Q HA -0.010 4.329 4.340 -0.002 0.000 0.207 54 Q C 0.144 176.241 176.000 0.161 0.000 0.956 54 Q CA 0.438 56.331 55.803 0.150 0.000 0.917 54 Q CB 0.071 28.884 28.738 0.125 0.000 0.997 54 Q HN 0.051 nan 8.270 nan 0.000 0.497 55 E N 1.871 122.158 120.200 0.145 0.000 2.392 55 E HA 0.158 4.507 4.350 -0.002 0.000 0.264 55 E C 0.253 176.985 176.600 0.220 0.000 1.024 55 E CA 0.515 56.915 56.400 0.000 0.000 0.903 55 E CB 0.819 30.136 29.700 -0.638 0.000 0.963 55 E HN 0.365 nan 8.360 nan 0.000 0.432 56 G N 2.617 111.526 108.800 0.181 0.000 2.582 56 G HA2 0.178 4.137 3.960 -0.002 0.000 0.283 56 G HA3 0.178 4.137 3.960 -0.002 0.000 0.283 56 G C -1.541 173.563 174.900 0.338 0.000 1.270 56 G CA -0.889 44.360 45.100 0.248 0.000 0.998 56 G HN 0.295 nan 8.290 nan 0.000 0.499 57 P HA -0.065 nan 4.420 nan 0.000 0.218 57 P C 1.163 178.608 177.300 0.243 0.000 1.148 57 P CA 1.143 64.421 63.100 0.297 0.000 0.822 57 P CB 0.258 32.072 31.700 0.190 0.000 0.784 58 E N -1.278 119.034 120.200 0.186 0.000 2.110 58 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 58 E C 2.050 178.719 176.600 0.114 0.000 0.988 58 E CA 0.955 57.439 56.400 0.140 0.000 0.804 58 E CB -1.103 28.676 29.700 0.131 0.000 0.745 58 E HN 0.341 nan 8.360 nan 0.000 0.458 59 Y N -0.648 119.633 120.300 -0.031 0.000 2.133 59 Y HA -0.231 4.318 4.550 -0.002 0.000 0.287 59 Y C 1.585 177.314 175.900 -0.284 0.000 1.134 59 Y CA 1.657 59.628 58.100 -0.215 0.000 1.133 59 Y CB -0.319 37.911 38.460 -0.383 0.000 0.987 59 Y HN 0.059 nan 8.280 nan 0.000 0.502 60 W N 0.746 122.165 121.300 0.199 0.000 2.388 60 W HA -0.136 4.523 4.660 -0.002 0.000 0.294 60 W C 2.074 178.582 176.519 -0.019 0.000 1.212 60 W CA 0.959 58.350 57.345 0.077 0.000 1.271 60 W CB -0.333 29.210 29.460 0.138 0.000 1.126 60 W HN 0.066 nan 8.180 nan 0.000 0.535 61 D N -0.504 120.004 120.400 0.180 0.000 2.117 61 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 61 D C 2.401 178.697 176.300 -0.006 0.000 0.982 61 D CA 1.826 55.879 54.000 0.087 0.000 0.828 61 D CB -1.026 39.823 40.800 0.083 0.000 0.967 61 D HN 0.213 nan 8.370 nan 0.000 0.464 62 G N 0.752 109.510 108.800 -0.069 0.000 2.394 62 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.215 62 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.215 62 G C 1.512 176.286 174.900 -0.211 0.000 1.165 62 G CA 0.279 45.304 45.100 -0.125 0.000 0.784 62 G HN 0.113 nan 8.290 nan 0.000 0.535 63 E N 0.700 120.694 120.200 -0.344 0.000 2.110 63 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 63 E C 2.721 179.193 176.600 -0.213 0.000 0.988 63 E CA 1.266 57.442 56.400 -0.372 0.000 0.804 63 E CB -0.713 28.625 29.700 -0.603 0.000 0.745 63 E HN 0.321 nan 8.360 nan 0.000 0.458 64 T N 1.168 115.659 114.554 -0.105 0.000 2.737 64 T HA -0.147 4.202 4.350 -0.002 0.000 0.265 64 T C 1.950 176.552 174.700 -0.163 0.000 1.038 64 T CA 1.377 63.417 62.100 -0.099 0.000 1.144 64 T CB -0.100 68.784 68.868 0.028 0.000 0.866 64 T HN 0.160 nan 8.240 nan 0.000 0.434 65 R N 1.141 121.575 120.500 -0.111 0.000 2.083 65 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 65 R C 2.260 178.487 176.300 -0.123 0.000 1.137 65 R CA 1.643 57.683 56.100 -0.100 0.000 0.951 65 R CB -0.073 30.187 30.300 -0.066 0.000 0.851 65 R HN 0.287 nan 8.270 nan 0.000 0.434 66 K N -0.370 119.947 120.400 -0.139 0.000 2.057 66 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 66 K C 1.952 178.481 176.600 -0.118 0.000 1.050 66 K CA 1.212 57.438 56.287 -0.103 0.000 0.935 66 K CB -0.173 32.244 32.500 -0.138 0.000 0.715 66 K HN 0.039 nan 8.250 nan 0.000 0.439 67 V N 1.491 121.239 119.914 -0.277 0.000 2.515 67 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 67 V C 1.689 177.558 176.094 -0.376 0.000 1.058 67 V CA 1.705 63.796 62.300 -0.348 0.000 1.064 67 V CB -0.150 31.442 31.823 -0.385 0.000 0.675 67 V HN 0.242 nan 8.190 nan 0.000 0.461 68 K N -0.058 120.093 120.400 -0.415 0.000 2.097 68 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 68 K C 2.245 178.727 176.600 -0.196 0.000 1.050 68 K CA 1.338 57.432 56.287 -0.321 0.000 0.938 68 K CB -0.379 31.993 32.500 -0.213 0.000 0.718 68 K HN 0.542 nan 8.250 nan 0.000 0.442 69 A N 0.971 123.719 122.820 -0.120 0.000 1.902 69 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 69 A C 1.700 179.238 177.584 -0.077 0.000 1.181 69 A CA 1.606 53.596 52.037 -0.079 0.000 0.623 69 A CB -0.735 18.235 19.000 -0.050 0.000 0.818 69 A HN 0.268 nan 8.150 nan 0.000 0.443 70 H N -0.672 118.272 119.070 -0.209 0.000 2.352 70 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 70 H C 2.633 177.751 175.328 -0.350 0.000 1.097 70 H CA 1.637 57.575 56.048 -0.183 0.000 1.311 70 H CB -0.304 29.348 29.762 -0.185 0.000 1.377 70 H HN 0.504 nan 8.280 nan 0.000 0.504 71 S N -0.278 115.033 115.700 -0.648 0.000 2.370 71 S HA -0.206 4.263 4.470 -0.002 0.000 0.226 71 S C 2.024 176.364 174.600 -0.435 0.000 1.033 71 S CA 1.274 58.756 58.200 -1.197 0.000 1.011 71 S CB -0.031 62.692 63.200 -0.795 0.000 0.852 71 S HN 0.389 nan 8.310 nan 0.000 0.457 72 Q N 0.188 119.847 119.800 -0.235 0.000 2.119 72 Q HA -0.030 4.309 4.340 -0.002 0.000 0.201 72 Q C 2.352 178.298 176.000 -0.089 0.000 0.972 72 Q CA 1.553 57.283 55.803 -0.121 0.000 0.847 72 Q CB -1.163 27.519 28.738 -0.092 0.000 0.903 72 Q HN 0.545 nan 8.270 nan 0.000 0.433 73 T N 0.130 114.625 114.554 -0.098 0.000 2.777 73 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 73 T C 1.458 176.097 174.700 -0.102 0.000 1.040 73 T CA 1.435 63.468 62.100 -0.111 0.000 1.141 73 T CB -0.189 68.579 68.868 -0.165 0.000 0.868 73 T HN 0.392 nan 8.240 nan 0.000 0.444 74 H N 0.393 119.440 119.070 -0.038 0.000 2.428 74 H HA 0.154 4.708 4.556 -0.002 0.000 0.296 74 H C 2.417 177.781 175.328 0.059 0.000 1.062 74 H CA 1.055 57.152 56.048 0.081 0.000 1.350 74 H CB -0.020 29.861 29.762 0.198 0.000 1.403 74 H HN 0.150 nan 8.280 nan 0.000 0.533 75 R N 0.507 121.067 120.500 0.099 0.000 2.080 75 R HA -0.151 4.188 4.340 -0.002 0.000 0.236 75 R C 1.869 178.182 176.300 0.021 0.000 1.137 75 R CA 1.766 57.904 56.100 0.062 0.000 0.943 75 R CB -0.437 29.874 30.300 0.019 0.000 0.846 75 R HN 0.176 nan 8.270 nan 0.000 0.431 76 V N 1.750 121.653 119.914 -0.018 0.000 2.287 76 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 76 V C 1.763 177.805 176.094 -0.087 0.000 1.053 76 V CA 2.174 64.442 62.300 -0.054 0.000 1.027 76 V CB -0.615 31.168 31.823 -0.068 0.000 0.646 76 V HN 0.404 nan 8.190 nan 0.000 0.447 77 D N 0.169 120.518 120.400 -0.084 0.000 2.149 77 D HA -0.206 4.433 4.640 -0.002 0.000 0.194 77 D C 2.053 178.269 176.300 -0.139 0.000 1.001 77 D CA 1.415 55.338 54.000 -0.129 0.000 0.849 77 D CB -0.363 40.413 40.800 -0.038 0.000 0.939 77 D HN 0.364 nan 8.370 nan 0.000 0.449 78 L N 0.221 121.431 121.223 -0.022 0.000 2.093 78 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 78 L C 2.557 179.391 176.870 -0.059 0.000 1.085 78 L CA 1.349 56.197 54.840 0.013 0.000 0.755 78 L CB -0.500 41.630 42.059 0.118 0.000 0.904 78 L HN 0.093 nan 8.230 nan 0.000 0.435 79 G N -1.133 107.623 108.800 -0.072 0.000 2.402 79 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 79 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 79 G C 1.576 176.363 174.900 -0.188 0.000 1.162 79 G CA 1.154 46.198 45.100 -0.094 0.000 0.777 79 G HN 0.267 nan 8.290 nan 0.000 0.539 80 T N 1.484 115.866 114.554 -0.286 0.000 2.746 80 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 80 T C 2.430 176.690 174.700 -0.733 0.000 1.039 80 T CA 0.938 62.727 62.100 -0.517 0.000 1.142 80 T CB -0.214 68.298 68.868 -0.593 0.000 0.866 80 T HN 0.137 nan 8.240 nan 0.000 0.444 81 L N 0.753 121.611 121.223 -0.609 0.000 2.093 81 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 81 L C 2.806 179.560 176.870 -0.192 0.000 1.085 81 L CA 1.245 55.754 54.840 -0.551 0.000 0.755 81 L CB -0.517 40.964 42.059 -0.963 0.000 0.904 81 L HN 0.213 nan 8.230 nan 0.000 0.435 82 R N 0.528 120.932 120.500 -0.159 0.000 2.127 82 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 82 R C 2.138 178.435 176.300 -0.006 0.000 1.134 82 R CA 1.598 57.667 56.100 -0.051 0.000 0.975 82 R CB -0.529 29.733 30.300 -0.063 0.000 0.865 82 R HN 0.314 nan 8.270 nan 0.000 0.447 83 G N -0.302 108.453 108.800 -0.075 0.000 2.394 83 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 83 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 83 G C 0.850 175.790 174.900 0.066 0.000 1.165 83 G CA 0.262 45.348 45.100 -0.023 0.000 0.784 83 G HN 0.271 nan 8.290 nan 0.000 0.535 84 Y N -0.155 120.061 120.300 -0.140 0.000 2.274 84 Y HA -0.016 4.533 4.550 -0.002 0.000 0.290 84 Y C 1.924 177.628 175.900 -0.326 0.000 1.145 84 Y CA 0.049 57.984 58.100 -0.274 0.000 1.203 84 Y CB -0.610 37.589 38.460 -0.434 0.000 0.984 84 Y HN 0.314 nan 8.280 nan 0.000 0.533 85 Y N -0.520 119.862 120.300 0.137 0.000 2.485 85 Y HA 0.150 4.699 4.550 -0.002 0.000 0.260 85 Y C 0.944 176.889 175.900 0.075 0.000 1.173 85 Y CA -0.325 57.844 58.100 0.114 0.000 1.252 85 Y CB -0.282 38.274 38.460 0.161 0.000 1.123 85 Y HN 0.053 nan 8.280 nan 0.000 0.524 86 N N 1.468 120.259 118.700 0.152 0.000 2.727 86 N HA -0.241 4.498 4.740 -0.002 0.000 0.249 86 N C -0.843 174.731 175.510 0.107 0.000 1.048 86 N CA 0.599 53.711 53.050 0.102 0.000 0.714 86 N CB -0.952 37.584 38.487 0.082 0.000 0.959 86 N HN 0.496 nan 8.380 nan 0.000 0.544 87 Q N -0.256 119.607 119.800 0.105 0.000 2.214 87 Q HA 0.513 4.852 4.340 -0.002 0.000 0.251 87 Q C 0.619 176.662 176.000 0.072 0.000 0.936 87 Q CA -0.323 55.532 55.803 0.087 0.000 0.894 87 Q CB 1.251 30.003 28.738 0.023 0.000 1.252 87 Q HN 0.503 nan 8.270 nan 0.000 0.448 88 S N -0.027 115.732 115.700 0.097 0.000 2.671 88 S HA 0.115 4.583 4.470 -0.002 0.000 0.272 88 S C 0.427 175.090 174.600 0.104 0.000 1.174 88 S CA -0.533 57.718 58.200 0.084 0.000 1.004 88 S CB 0.567 63.813 63.200 0.076 0.000 1.077 88 S HN 0.720 nan 8.310 nan 0.000 0.553 89 E N -0.208 120.041 120.200 0.082 0.000 2.419 89 E HA 0.363 4.712 4.350 -0.002 0.000 0.190 89 E C 1.247 177.895 176.600 0.080 0.000 1.040 89 E CA 0.204 56.657 56.400 0.088 0.000 0.900 89 E CB -0.176 29.562 29.700 0.063 0.000 1.054 89 E HN 0.642 nan 8.360 nan 0.000 0.462 90 A N 1.406 124.272 122.820 0.078 0.000 2.066 90 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 90 A C 1.254 178.860 177.584 0.037 0.000 1.157 90 A CA 0.873 52.940 52.037 0.051 0.000 0.670 90 A CB -0.009 19.017 19.000 0.042 0.000 0.804 90 A HN 0.331 nan 8.150 nan 0.000 0.453 91 G N -1.466 107.368 108.800 0.057 0.000 2.533 91 G HA2 0.460 4.419 3.960 -0.002 0.000 0.304 91 G HA3 0.460 4.419 3.960 -0.002 0.000 0.304 91 G C -0.577 174.285 174.900 -0.062 0.000 1.263 91 G CA 0.163 45.243 45.100 -0.032 0.000 0.964 91 G HN 0.198 nan 8.290 nan 0.000 0.479 92 S N -0.413 115.183 115.700 -0.173 0.000 2.586 92 S HA 0.582 5.051 4.470 -0.002 0.000 0.274 92 S C -0.435 173.945 174.600 -0.367 0.000 1.281 92 S CA -0.629 57.497 58.200 -0.124 0.000 1.035 92 S CB 0.358 63.509 63.200 -0.081 0.000 0.962 92 S HN 0.548 nan 8.310 nan 0.000 0.512 93 H N 1.155 120.235 119.070 0.018 0.000 2.894 93 H HA 0.468 5.023 4.556 -0.002 0.000 0.368 93 H C -0.844 174.500 175.328 0.026 0.000 1.181 93 H CA -0.635 55.398 56.048 -0.024 0.000 1.146 93 H CB 1.976 31.767 29.762 0.048 0.000 1.839 93 H HN 0.539 nan 8.280 nan 0.000 0.557 94 T N 2.008 116.614 114.554 0.087 0.000 2.879 94 T HA 0.342 4.691 4.350 -0.002 0.000 0.290 94 T C -0.107 174.713 174.700 0.199 0.000 0.993 94 T CA -0.789 61.372 62.100 0.102 0.000 0.975 94 T CB 1.314 70.187 68.868 0.009 0.000 0.981 94 T HN 0.446 nan 8.240 nan 0.000 0.439 95 V N 1.839 121.896 119.914 0.239 0.000 2.547 95 V HA 0.769 4.888 4.120 -0.002 0.000 0.299 95 V C -0.761 175.371 176.094 0.063 0.000 1.040 95 V CA -0.818 61.600 62.300 0.197 0.000 0.913 95 V CB 1.598 33.585 31.823 0.272 0.000 0.992 95 V HN 0.869 nan 8.190 nan 0.000 0.449 96 Q N 2.786 122.544 119.800 -0.070 0.000 2.372 96 Q HA 0.659 4.997 4.340 -0.002 0.000 0.273 96 Q C -1.019 174.930 176.000 -0.085 0.000 1.078 96 Q CA -0.716 55.079 55.803 -0.013 0.000 0.806 96 Q CB 3.379 32.151 28.738 0.057 0.000 1.332 96 Q HN 0.862 nan 8.270 nan 0.000 0.435 97 R N 2.623 123.201 120.500 0.129 0.000 2.673 97 R HA 0.702 5.041 4.340 -0.002 0.000 0.281 97 R C -1.610 174.885 176.300 0.326 0.000 0.991 97 R CA -0.504 55.763 56.100 0.278 0.000 0.896 97 R CB 1.562 32.151 30.300 0.480 0.000 1.201 97 R HN 0.805 nan 8.270 nan 0.000 0.457 98 M N 2.560 122.304 119.600 0.240 0.000 2.378 98 M HA 0.507 4.986 4.480 -0.002 0.000 0.289 98 M C -1.886 174.506 176.300 0.154 0.000 1.136 98 M CA -0.921 54.394 55.300 0.024 0.000 0.917 98 M CB 2.249 34.770 32.600 -0.130 0.000 1.669 98 M HN 0.600 nan 8.290 nan 0.000 0.461 99 Y N -0.088 120.276 120.300 0.107 0.000 2.625 99 Y HA 1.017 5.566 4.550 -0.002 0.000 0.338 99 Y C -0.518 175.542 175.900 0.267 0.000 1.123 99 Y CA -0.382 57.845 58.100 0.211 0.000 1.046 99 Y CB 1.200 39.688 38.460 0.046 0.000 1.299 99 Y HN 1.221 nan 8.280 nan 0.000 0.464 100 G N -0.695 108.313 108.800 0.346 0.000 2.327 100 G HA2 0.465 4.424 3.960 -0.002 0.000 0.291 100 G HA3 0.465 4.424 3.960 -0.002 0.000 0.291 100 G C -1.705 172.905 174.900 -0.484 0.000 1.290 100 G CA -0.446 44.729 45.100 0.124 0.000 0.857 100 G HN 1.605 nan 8.290 nan 0.000 0.520 101 c N -0.765 117.713 118.600 -0.204 0.000 2.712 101 c HA 0.891 5.460 4.570 -0.002 0.000 0.308 101 c C -1.188 172.889 174.090 -0.022 0.000 1.201 101 c CA -1.246 54.981 56.329 -0.169 0.000 1.554 101 c CB 1.583 44.135 42.510 0.069 0.000 2.117 101 c HN 0.700 nan 8.230 nan 0.000 0.480 102 D N 1.054 121.426 120.400 -0.047 0.000 2.248 102 D HA 0.682 5.321 4.640 -0.002 0.000 0.246 102 D C -0.108 176.153 176.300 -0.065 0.000 1.027 102 D CA -0.101 53.911 54.000 0.020 0.000 0.853 102 D CB 2.112 42.942 40.800 0.051 0.000 1.243 102 D HN 0.879 nan 8.370 nan 0.000 0.462 103 V N -1.373 118.552 119.914 0.017 0.000 3.001 103 V HA 0.981 5.100 4.120 -0.002 0.000 0.314 103 V C 0.525 176.670 176.094 0.084 0.000 1.099 103 V CA -0.734 61.599 62.300 0.055 0.000 0.989 103 V CB 1.562 33.456 31.823 0.118 0.000 1.040 103 V HN 0.499 nan 8.190 nan 0.000 0.434 104 G N 0.948 109.812 108.800 0.106 0.000 2.543 104 G HA2 0.404 4.362 3.960 -0.002 0.000 0.267 104 G HA3 0.404 4.362 3.960 -0.002 0.000 0.267 104 G C 0.825 175.839 174.900 0.191 0.000 1.406 104 G CA 0.135 45.291 45.100 0.093 0.000 1.048 104 G HN 1.004 nan 8.290 nan 0.000 0.548 105 S N 0.576 116.351 115.700 0.125 0.000 2.419 105 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 105 S C 1.539 176.221 174.600 0.136 0.000 1.019 105 S CA 1.788 60.071 58.200 0.137 0.000 0.982 105 S CB -0.209 63.019 63.200 0.045 0.000 0.789 105 S HN 0.746 nan 8.310 nan 0.000 0.490 106 D N -1.744 118.726 120.400 0.117 0.000 2.369 106 D HA 0.004 4.643 4.640 -0.002 0.000 0.211 106 D C -0.211 176.171 176.300 0.136 0.000 1.077 106 D CA -0.299 53.708 54.000 0.012 0.000 0.842 106 D CB -0.464 40.344 40.800 0.012 0.000 0.947 106 D HN 0.351 nan 8.370 nan 0.000 0.509 107 W N 1.103 122.437 121.300 0.057 0.000 3.160 107 W HA -0.236 4.423 4.660 -0.002 0.000 0.299 107 W C -0.365 176.188 176.519 0.056 0.000 1.141 107 W CA -0.687 56.696 57.345 0.063 0.000 0.612 107 W CB -2.576 26.906 29.460 0.036 0.000 2.186 107 W HN 0.089 nan 8.180 nan 0.000 1.364 108 R N 0.497 121.148 120.500 0.252 0.000 2.357 108 R HA 0.351 4.690 4.340 -0.002 0.000 0.296 108 R C 0.366 176.782 176.300 0.193 0.000 1.052 108 R CA -1.119 55.097 56.100 0.193 0.000 0.988 108 R CB 0.467 30.850 30.300 0.138 0.000 1.025 108 R HN -0.129 nan 8.270 nan 0.000 0.469 109 F N 2.752 122.734 119.950 0.053 0.000 2.579 109 F HA -0.214 4.313 4.527 -0.001 0.000 0.397 109 F C 0.512 176.334 175.800 0.038 0.000 1.027 109 F CA 0.474 58.492 58.000 0.030 0.000 1.217 109 F CB 0.439 39.442 39.000 0.005 0.000 0.986 109 F HN 0.418 nan 8.300 nan 0.000 0.551 110 L N 5.826 126.674 121.223 -0.625 0.000 2.379 110 L HA 0.350 4.689 4.340 -0.002 0.000 0.190 110 L C 0.302 176.671 176.870 -0.835 0.000 1.111 110 L CA 1.012 55.563 54.840 -0.481 0.000 0.820 110 L CB -0.288 41.619 42.059 -0.253 0.000 1.046 110 L HN 0.762 nan 8.230 nan 0.000 0.485 111 R N -1.877 117.988 120.500 -1.059 0.000 2.692 111 R HA 0.650 4.989 4.340 -0.002 0.000 0.269 111 R C -0.826 175.207 176.300 -0.445 0.000 1.030 111 R CA -0.604 55.099 56.100 -0.661 0.000 0.882 111 R CB 0.817 31.033 30.300 -0.141 0.000 1.250 111 R HN 0.039 nan 8.270 nan 0.000 0.465 112 G N 0.793 109.586 108.800 -0.011 0.000 2.498 112 G HA2 0.733 4.692 3.960 -0.002 0.000 0.312 112 G HA3 0.733 4.692 3.960 -0.002 0.000 0.312 112 G C -1.647 173.253 174.900 0.000 0.000 1.230 112 G CA -0.923 44.152 45.100 -0.042 0.000 0.968 112 G HN 0.580 nan 8.290 nan 0.000 0.481 113 Y N -1.734 118.711 120.300 0.242 0.000 2.581 113 Y HA 0.773 5.323 4.550 -0.001 0.000 0.337 113 Y C -0.878 175.242 175.900 0.366 0.000 1.108 113 Y CA -1.591 56.657 58.100 0.246 0.000 1.033 113 Y CB 1.787 40.357 38.460 0.184 0.000 1.318 113 Y HN 0.796 nan 8.280 nan 0.000 0.459 114 H N 0.713 120.056 119.070 0.456 0.000 3.278 114 H HA 0.461 5.016 4.556 -0.002 0.000 0.326 114 H C -1.808 173.837 175.328 0.528 0.000 1.113 114 H CA -0.293 56.050 56.048 0.492 0.000 1.553 114 H CB 1.094 31.070 29.762 0.357 0.000 1.997 114 H HN 0.834 nan 8.280 nan 0.000 0.456 115 Q N 3.345 123.499 119.800 0.589 0.000 2.397 115 Q HA 0.348 4.687 4.340 -0.002 0.000 0.275 115 Q C -1.720 174.638 176.000 0.595 0.000 1.090 115 Q CA -1.124 55.012 55.803 0.556 0.000 0.809 115 Q CB 3.296 32.261 28.738 0.379 0.000 1.362 115 Q HN 0.521 nan 8.270 nan 0.000 0.431 116 Y N 0.131 120.714 120.300 0.473 0.000 2.457 116 Y HA 0.715 5.264 4.550 -0.002 0.000 0.343 116 Y C -1.584 174.565 175.900 0.416 0.000 0.994 116 Y CA -0.588 57.791 58.100 0.464 0.000 1.031 116 Y CB 1.888 40.671 38.460 0.537 0.000 1.246 116 Y HN 0.739 nan 8.280 nan 0.000 0.449 117 A N 4.129 127.139 122.820 0.316 0.000 2.454 117 A HA 0.691 5.010 4.320 -0.002 0.000 0.302 117 A C -2.580 175.212 177.584 0.347 0.000 1.079 117 A CA -0.592 51.663 52.037 0.363 0.000 0.731 117 A CB 1.259 20.392 19.000 0.221 0.000 1.299 117 A HN 0.655 nan 8.150 nan 0.000 0.413 118 Y N 1.151 121.580 120.300 0.215 0.000 2.361 118 Y HA 0.433 4.982 4.550 -0.002 0.000 0.337 118 Y C -0.306 175.634 175.900 0.066 0.000 0.965 118 Y CA -1.124 57.039 58.100 0.105 0.000 1.091 118 Y CB 1.197 39.685 38.460 0.047 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.545 124.733 120.400 -0.353 0.000 2.708 119 D HA -0.182 4.457 4.640 -0.002 0.000 0.236 119 D C 1.147 177.373 176.300 -0.123 0.000 1.146 119 D CA 1.971 55.776 54.000 -0.324 0.000 0.662 119 D CB -1.127 39.367 40.800 -0.511 0.000 1.059 119 D HN 1.280 nan 8.370 nan 0.000 0.428 120 G N -0.609 108.173 108.800 -0.030 0.000 2.159 120 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.256 120 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.256 120 G C 0.301 175.230 174.900 0.047 0.000 0.977 120 G CA 0.739 45.844 45.100 0.009 0.000 0.652 120 G HN 0.601 nan 8.290 nan 0.000 0.531 121 K N 0.459 120.911 120.400 0.086 0.000 2.318 121 K HA 0.460 4.779 4.320 -0.002 0.000 0.249 121 K C -0.715 176.009 176.600 0.208 0.000 0.942 121 K CA -0.971 55.389 56.287 0.122 0.000 0.808 121 K CB 1.028 33.592 32.500 0.107 0.000 1.189 121 K HN 0.001 nan 8.250 nan 0.000 0.428 122 D N 2.254 122.773 120.400 0.198 0.000 2.506 122 D HA -0.087 4.552 4.640 -0.002 0.000 0.234 122 D C -0.041 176.459 176.300 0.333 0.000 1.143 122 D CA 0.741 54.894 54.000 0.255 0.000 0.871 122 D CB 0.435 41.348 40.800 0.188 0.000 1.190 122 D HN 0.477 nan 8.370 nan 0.000 0.459 123 Y N 2.131 122.596 120.300 0.274 0.000 2.808 123 Y HA 0.399 4.948 4.550 -0.002 0.000 0.244 123 Y C 0.081 176.082 175.900 0.167 0.000 1.033 123 Y CA -0.006 58.250 58.100 0.260 0.000 1.415 123 Y CB 0.612 39.309 38.460 0.395 0.000 1.420 123 Y HN 0.425 nan 8.280 nan 0.000 0.484 124 I N 0.659 121.379 120.570 0.250 0.000 2.913 124 I HA 0.686 4.855 4.170 -0.002 0.000 0.302 124 I C -1.834 174.553 176.117 0.450 0.000 1.246 124 I CA -1.035 60.345 61.300 0.133 0.000 1.010 124 I CB 2.164 40.047 38.000 -0.195 0.000 1.259 124 I HN 0.213 nan 8.210 nan 0.000 0.434 125 A N 5.608 128.740 122.820 0.519 0.000 2.574 125 A HA 0.637 4.956 4.320 -0.002 0.000 0.297 125 A C -1.817 176.101 177.584 0.558 0.000 1.062 125 A CA -0.519 51.863 52.037 0.576 0.000 0.686 125 A CB 1.528 20.759 19.000 0.385 0.000 1.285 125 A HN 0.562 nan 8.150 nan 0.000 0.403 126 L N 1.703 123.140 121.223 0.356 0.000 2.453 126 L HA 0.249 4.588 4.340 -0.002 0.000 0.272 126 L C 0.712 177.588 176.870 0.009 0.000 1.182 126 L CA 0.729 55.479 54.840 -0.151 0.000 0.858 126 L CB 0.105 42.037 42.059 -0.211 0.000 1.120 126 L HN 0.736 nan 8.230 nan 0.000 0.474 127 K N 2.750 123.104 120.400 -0.077 0.000 2.118 127 K HA 0.044 4.363 4.320 -0.002 0.000 0.240 127 K C 0.939 177.549 176.600 0.016 0.000 1.035 127 K CA -0.346 55.944 56.287 0.005 0.000 0.899 127 K CB 0.491 32.988 32.500 -0.006 0.000 1.085 127 K HN 0.660 nan 8.250 nan 0.000 0.498 128 E N 1.351 121.580 120.200 0.049 0.000 2.204 128 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 128 E C 0.803 177.439 176.600 0.060 0.000 0.990 128 E CA 1.601 58.043 56.400 0.070 0.000 0.821 128 E CB 0.101 29.841 29.700 0.066 0.000 0.750 128 E HN 0.581 nan 8.360 nan 0.000 0.477 129 D N 0.480 120.895 120.400 0.024 0.000 2.363 129 D HA -0.158 4.481 4.640 -0.002 0.000 0.220 129 D C 1.270 177.563 176.300 -0.012 0.000 0.994 129 D CA 0.339 54.349 54.000 0.016 0.000 0.890 129 D CB -0.440 40.362 40.800 0.004 0.000 0.906 129 D HN 0.408 nan 8.370 nan 0.000 0.530 130 L N -1.457 119.737 121.223 -0.047 0.000 4.179 130 L HA -0.288 4.051 4.340 -0.002 0.000 0.418 130 L C 1.126 177.890 176.870 -0.177 0.000 1.168 130 L CA 0.614 55.387 54.840 -0.112 0.000 0.972 130 L CB -1.657 40.381 42.059 -0.035 0.000 2.005 130 L HN 0.182 nan 8.230 nan 0.000 0.935 131 R N -0.775 119.622 120.500 -0.173 0.000 2.487 131 R HA 0.241 4.580 4.340 -0.002 0.000 0.272 131 R C 0.550 176.742 176.300 -0.179 0.000 0.928 131 R CA 0.810 56.829 56.100 -0.135 0.000 1.077 131 R CB 1.127 31.393 30.300 -0.056 0.000 1.265 131 R HN 0.514 nan 8.270 nan 0.000 0.537 132 S N -1.257 114.264 115.700 -0.298 0.000 2.625 132 S HA 0.522 4.991 4.470 -0.002 0.000 0.271 132 S C -1.583 172.780 174.600 -0.394 0.000 1.161 132 S CA -1.035 57.020 58.200 -0.243 0.000 0.820 132 S CB 1.277 64.454 63.200 -0.039 0.000 1.137 132 S HN 0.188 nan 8.310 nan 0.000 0.470 133 W N 0.285 121.625 121.300 0.067 0.000 2.689 133 W HA 0.636 5.294 4.660 -0.002 0.000 0.340 133 W C -0.495 176.049 176.519 0.041 0.000 1.060 133 W CA -0.529 56.860 57.345 0.074 0.000 1.218 133 W CB 2.215 31.715 29.460 0.067 0.000 1.410 133 W HN 0.594 nan 8.180 nan 0.000 0.528 134 T N 2.611 117.355 114.554 0.317 0.000 2.772 134 T HA 0.626 4.975 4.350 -0.002 0.000 0.288 134 T C -0.388 174.388 174.700 0.127 0.000 0.994 134 T CA -0.406 61.800 62.100 0.177 0.000 0.951 134 T CB 0.587 69.543 68.868 0.146 0.000 0.933 134 T HN 0.467 nan 8.240 nan 0.000 0.447 135 A N 2.152 124.984 122.820 0.019 0.000 2.303 135 A HA 0.770 5.089 4.320 -0.002 0.000 0.320 135 A C 1.149 178.670 177.584 -0.104 0.000 1.192 135 A CA -0.690 51.271 52.037 -0.127 0.000 0.821 135 A CB 0.784 19.634 19.000 -0.250 0.000 1.188 135 A HN 0.906 nan 8.150 nan 0.000 0.492 136 A N 2.041 124.792 122.820 -0.116 0.000 2.072 136 A HA 0.375 4.694 4.320 -0.002 0.000 0.216 136 A C 0.620 178.194 177.584 -0.017 0.000 1.156 136 A CA 1.570 53.593 52.037 -0.022 0.000 0.701 136 A CB -0.261 18.766 19.000 0.046 0.000 0.816 136 A HN 0.928 nan 8.150 nan 0.000 0.458 137 D N -4.109 116.248 120.400 -0.070 0.000 2.825 137 D HA 0.284 4.923 4.640 -0.002 0.000 0.327 137 D C 0.575 176.807 176.300 -0.115 0.000 1.277 137 D CA -0.639 53.344 54.000 -0.029 0.000 0.950 137 D CB -0.196 40.658 40.800 0.091 0.000 1.438 137 D HN -0.173 nan 8.370 nan 0.000 0.526 138 M N -0.039 119.505 119.600 -0.093 0.000 2.175 138 M HA 0.077 4.556 4.480 -0.002 0.000 0.264 138 M C 2.034 178.161 176.300 -0.289 0.000 1.063 138 M CA 1.738 56.940 55.300 -0.164 0.000 1.119 138 M CB -1.378 31.153 32.600 -0.115 0.000 1.377 138 M HN 0.666 nan 8.290 nan 0.000 0.415 139 A N 0.548 123.179 122.820 -0.314 0.000 1.933 139 A HA 0.008 4.327 4.320 -0.002 0.000 0.218 139 A C 2.419 179.715 177.584 -0.480 0.000 1.175 139 A CA 2.017 53.762 52.037 -0.487 0.000 0.628 139 A CB -0.810 17.802 19.000 -0.647 0.000 0.814 139 A HN 0.483 nan 8.150 nan 0.000 0.444 140 A N -1.264 121.231 122.820 -0.540 0.000 2.015 140 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 140 A C 2.053 179.219 177.584 -0.697 0.000 1.163 140 A CA 1.337 52.810 52.037 -0.940 0.000 0.646 140 A CB -0.369 17.950 19.000 -1.135 0.000 0.806 140 A HN 0.519 nan 8.150 nan 0.000 0.448 141 Q N -0.319 119.149 119.800 -0.555 0.000 2.124 141 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 141 Q C 2.140 177.544 176.000 -0.994 0.000 0.977 141 Q CA 2.034 57.454 55.803 -0.639 0.000 0.850 141 Q CB -0.938 27.548 28.738 -0.420 0.000 0.901 141 Q HN 0.673 nan 8.270 nan 0.000 0.429 142 T N 0.911 115.011 114.554 -0.756 0.000 2.684 142 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 142 T C 1.940 176.284 174.700 -0.593 0.000 1.036 142 T CA 1.955 63.666 62.100 -0.648 0.000 1.148 142 T CB -0.425 67.983 68.868 -0.768 0.000 0.863 142 T HN 0.348 nan 8.240 nan 0.000 0.436 143 T N 1.532 115.709 114.554 -0.628 0.000 2.720 143 T HA -0.111 4.237 4.350 -0.002 0.000 0.268 143 T C 1.958 176.113 174.700 -0.908 0.000 1.037 143 T CA 1.418 63.050 62.100 -0.781 0.000 1.144 143 T CB -0.214 68.138 68.868 -0.859 0.000 0.864 143 T HN 0.426 nan 8.240 nan 0.000 0.444 144 K N 0.241 120.161 120.400 -0.800 0.000 2.032 144 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 144 K C 2.086 178.479 176.600 -0.345 0.000 1.048 144 K CA 1.685 57.603 56.287 -0.614 0.000 0.927 144 K CB -0.203 32.035 32.500 -0.438 0.000 0.712 144 K HN 0.604 nan 8.250 nan 0.000 0.441 145 H N -0.240 118.686 119.070 -0.240 0.000 2.353 145 H HA -0.068 4.486 4.556 -0.002 0.000 0.300 145 H C 1.990 177.245 175.328 -0.122 0.000 1.090 145 H CA 1.514 57.472 56.048 -0.150 0.000 1.327 145 H CB 0.138 29.812 29.762 -0.146 0.000 1.383 145 H HN 0.174 nan 8.280 nan 0.000 0.508 146 K N -0.043 120.328 120.400 -0.049 0.000 2.097 146 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 146 K C 1.577 178.249 176.600 0.118 0.000 1.050 146 K CA 1.044 57.332 56.287 0.003 0.000 0.938 146 K CB 0.039 32.515 32.500 -0.040 0.000 0.718 146 K HN 0.325 nan 8.250 nan 0.000 0.442 147 W N 1.790 122.942 121.300 -0.247 0.000 2.518 147 W HA 0.015 4.673 4.660 -0.002 0.000 0.273 147 W C 1.639 178.076 176.519 -0.137 0.000 1.247 147 W CA 0.308 57.489 57.345 -0.274 0.000 1.288 147 W CB -0.411 28.682 29.460 -0.611 0.000 1.107 147 W HN 0.172 nan 8.180 nan 0.000 0.586 148 E N 0.010 120.268 120.200 0.097 0.000 2.047 148 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 148 E C 2.325 178.824 176.600 -0.169 0.000 0.987 148 E CA 1.428 57.858 56.400 0.051 0.000 0.799 148 E CB -0.400 29.351 29.700 0.085 0.000 0.752 148 E HN 0.084 nan 8.360 nan 0.000 0.449 149 A N 1.115 123.874 122.820 -0.102 0.000 2.019 149 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 149 A C 2.178 179.673 177.584 -0.149 0.000 1.164 149 A CA 1.509 53.462 52.037 -0.139 0.000 0.644 149 A CB -0.280 18.699 19.000 -0.036 0.000 0.805 149 A HN 0.258 nan 8.150 nan 0.000 0.449 150 A N -2.033 120.746 122.820 -0.069 0.000 2.275 150 A HA 0.269 4.588 4.320 -0.002 0.000 0.212 150 A C 0.580 178.208 177.584 0.074 0.000 1.201 150 A CA 0.303 52.352 52.037 0.021 0.000 0.843 150 A CB -0.540 18.473 19.000 0.021 0.000 0.873 150 A HN 0.601 nan 8.150 nan 0.000 0.492 151 H N -1.558 117.548 119.070 0.059 0.000 2.770 151 H HA -0.143 4.412 4.556 -0.002 0.000 0.309 151 H C 1.184 176.530 175.328 0.030 0.000 1.206 151 H CA 0.590 56.672 56.048 0.057 0.000 1.147 151 H CB -2.026 27.751 29.762 0.025 0.000 1.422 151 H HN 0.306 nan 8.280 nan 0.000 0.420 152 V N -0.040 119.925 119.914 0.085 0.000 2.407 152 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 152 V C 2.645 178.778 176.094 0.064 0.000 1.055 152 V CA 2.115 64.397 62.300 -0.030 0.000 1.049 152 V CB -0.578 31.086 31.823 -0.265 0.000 0.662 152 V HN 0.709 nan 8.190 nan 0.000 0.455 153 A N 0.076 123.023 122.820 0.211 0.000 1.902 153 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 153 A C 2.098 179.662 177.584 -0.034 0.000 1.181 153 A CA 1.903 53.946 52.037 0.010 0.000 0.623 153 A CB -0.485 18.432 19.000 -0.137 0.000 0.818 153 A HN 0.576 nan 8.150 nan 0.000 0.443 154 E N 0.038 120.253 120.200 0.025 0.000 2.118 154 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 154 E C 2.167 178.758 176.600 -0.015 0.000 0.992 154 E CA 1.723 58.127 56.400 0.007 0.000 0.804 154 E CB -0.253 29.469 29.700 0.037 0.000 0.741 154 E HN 0.785 nan 8.360 nan 0.000 0.458 155 Q N -0.372 119.414 119.800 -0.022 0.000 2.083 155 Q HA -0.090 4.249 4.340 -0.002 0.000 0.198 155 Q C 1.886 177.863 176.000 -0.039 0.000 0.969 155 Q CA 0.686 56.464 55.803 -0.041 0.000 0.838 155 Q CB -0.010 28.679 28.738 -0.081 0.000 0.900 155 Q HN 0.160 nan 8.270 nan 0.000 0.436 156 L N 0.733 121.911 121.223 -0.074 0.000 2.017 156 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 156 L C 2.367 179.252 176.870 0.025 0.000 1.073 156 L CA 1.766 56.574 54.840 -0.054 0.000 0.745 156 L CB -0.814 41.155 42.059 -0.150 0.000 0.894 156 L HN 0.163 nan 8.230 nan 0.000 0.432 157 R N -0.484 119.997 120.500 -0.031 0.000 2.091 157 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 157 R C 2.172 178.439 176.300 -0.055 0.000 1.136 157 R CA 1.562 57.634 56.100 -0.046 0.000 0.959 157 R CB -0.241 30.018 30.300 -0.069 0.000 0.856 157 R HN 0.353 nan 8.270 nan 0.000 0.437 158 A N 0.079 122.884 122.820 -0.025 0.000 1.908 158 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 158 A C 2.006 179.601 177.584 0.018 0.000 1.181 158 A CA 1.503 53.528 52.037 -0.021 0.000 0.627 158 A CB -0.866 18.134 19.000 -0.000 0.000 0.818 158 A HN 0.653 nan 8.150 nan 0.000 0.445 159 Y N 0.395 120.667 120.300 -0.046 0.000 2.133 159 Y HA -0.112 4.437 4.550 -0.002 0.000 0.287 159 Y C 1.959 177.868 175.900 0.014 0.000 1.134 159 Y CA 1.884 59.984 58.100 -0.001 0.000 1.133 159 Y CB -0.405 38.050 38.460 -0.008 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.502 160 L N 0.084 121.261 121.223 -0.076 0.000 2.083 160 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 160 L C 2.074 178.815 176.870 -0.216 0.000 1.083 160 L CA 1.761 56.527 54.840 -0.124 0.000 0.752 160 L CB -0.449 41.653 42.059 0.072 0.000 0.899 160 L HN 0.302 nan 8.230 nan 0.000 0.433 161 E N -0.872 119.099 120.200 -0.381 0.000 2.442 161 E HA 0.028 4.377 4.350 -0.002 0.000 0.195 161 E C 1.512 177.840 176.600 -0.454 0.000 1.030 161 E CA 0.453 56.382 56.400 -0.785 0.000 0.869 161 E CB 0.405 29.673 29.700 -0.719 0.000 0.857 161 E HN 0.537 nan 8.360 nan 0.000 0.505 162 G N 0.221 108.861 108.800 -0.266 0.000 2.449 162 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.192 162 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.192 162 G C 1.298 176.122 174.900 -0.127 0.000 1.776 162 G CA 0.272 45.273 45.100 -0.164 0.000 0.699 162 G HN 0.014 nan 8.290 nan 0.000 0.745 163 T N 0.806 115.311 114.554 -0.081 0.000 2.653 163 T HA -0.270 4.079 4.350 -0.002 0.000 0.268 163 T C 2.284 176.988 174.700 0.005 0.000 1.035 163 T CA 1.766 63.883 62.100 0.029 0.000 1.154 163 T CB -0.718 68.292 68.868 0.237 0.000 0.862 163 T HN 0.387 nan 8.240 nan 0.000 0.441 164 c N 1.136 119.520 118.600 -0.360 0.000 2.413 164 c HA -0.064 4.505 4.570 -0.002 0.000 0.276 164 c C 2.791 176.865 174.090 -0.026 0.000 1.236 164 c CA 0.717 56.868 56.329 -0.298 0.000 1.735 164 c CB -1.268 40.910 42.510 -0.554 0.000 2.031 164 c HN 0.415 nan 8.230 nan 0.000 0.474 165 V N 0.806 120.690 119.914 -0.050 0.000 2.427 165 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 165 V C 2.378 178.433 176.094 -0.065 0.000 1.051 165 V CA 2.386 64.683 62.300 -0.004 0.000 1.048 165 V CB -0.782 31.066 31.823 0.042 0.000 0.666 165 V HN 0.619 nan 8.190 nan 0.000 0.456 166 E N -1.061 119.074 120.200 -0.110 0.000 2.072 166 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 166 E C 2.056 178.444 176.600 -0.355 0.000 0.985 166 E CA 1.616 57.881 56.400 -0.225 0.000 0.801 166 E CB -0.235 29.298 29.700 -0.278 0.000 0.750 166 E HN 0.704 nan 8.360 nan 0.000 0.452 167 W N 0.880 122.039 121.300 -0.236 0.000 2.358 167 W HA -0.131 4.528 4.660 -0.002 0.000 0.303 167 W C 2.211 178.288 176.519 -0.737 0.000 1.208 167 W CA 0.144 57.187 57.345 -0.503 0.000 1.274 167 W CB -0.407 28.861 29.460 -0.321 0.000 1.138 167 W HN 0.116 nan 8.180 nan 0.000 0.515 168 L N 1.235 122.364 121.223 -0.157 0.000 2.012 168 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 168 L C 2.322 178.981 176.870 -0.351 0.000 1.073 168 L CA 1.928 56.667 54.840 -0.168 0.000 0.748 168 L CB -0.868 41.144 42.059 -0.079 0.000 0.891 168 L HN -0.047 nan 8.230 nan 0.000 0.431 169 R N -0.831 119.465 120.500 -0.341 0.000 2.081 169 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 169 R C 2.447 178.565 176.300 -0.303 0.000 1.131 169 R CA 1.643 57.516 56.100 -0.378 0.000 0.960 169 R CB -0.529 29.706 30.300 -0.108 0.000 0.856 169 R HN 0.412 nan 8.270 nan 0.000 0.436 170 R N 0.237 120.557 120.500 -0.300 0.000 2.083 170 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 170 R C 1.900 178.139 176.300 -0.102 0.000 1.137 170 R CA 1.689 57.654 56.100 -0.226 0.000 0.951 170 R CB -0.249 29.852 30.300 -0.331 0.000 0.851 170 R HN 0.193 nan 8.270 nan 0.000 0.434 171 Y N 0.867 121.088 120.300 -0.131 0.000 2.181 171 Y HA -0.152 4.396 4.550 -0.002 0.000 0.288 171 Y C 2.208 177.774 175.900 -0.557 0.000 1.146 171 Y CA 0.824 58.767 58.100 -0.262 0.000 1.164 171 Y CB -0.740 37.552 38.460 -0.281 0.000 0.982 171 Y HN 0.062 nan 8.280 nan 0.000 0.515 172 L N -0.291 120.679 121.223 -0.423 0.000 2.083 172 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 172 L C 2.236 178.919 176.870 -0.312 0.000 1.083 172 L CA 1.493 55.985 54.840 -0.579 0.000 0.752 172 L CB -0.430 40.988 42.059 -1.067 0.000 0.899 172 L HN 0.238 nan 8.230 nan 0.000 0.433 173 E N -0.291 119.814 120.200 -0.158 0.000 2.046 173 E HA -0.148 4.201 4.350 -0.002 0.000 0.190 173 E C 1.907 178.487 176.600 -0.034 0.000 0.982 173 E CA 0.942 57.346 56.400 0.007 0.000 0.800 173 E CB -0.016 29.721 29.700 0.063 0.000 0.756 173 E HN 0.423 nan 8.360 nan 0.000 0.449 174 N N 0.227 118.906 118.700 -0.035 0.000 2.244 174 N HA -0.072 4.667 4.740 -0.002 0.000 0.183 174 N C 1.347 176.841 175.510 -0.026 0.000 1.016 174 N CA 1.202 54.271 53.050 0.032 0.000 0.866 174 N CB -0.193 38.388 38.487 0.157 0.000 0.980 174 N HN 0.134 nan 8.380 nan 0.000 0.430 175 G N 0.958 109.559 108.800 -0.332 0.000 3.702 175 G HA2 0.026 3.985 3.960 -0.002 0.000 0.288 175 G HA3 0.026 3.985 3.960 -0.002 0.000 0.288 175 G C 1.117 175.753 174.900 -0.441 0.000 1.193 175 G CA -0.330 44.381 45.100 -0.649 0.000 0.952 175 G HN 0.353 nan 8.290 nan 0.000 0.544 176 K N 0.099 120.377 120.400 -0.203 0.000 2.063 176 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 176 K C 1.661 178.219 176.600 -0.070 0.000 1.048 176 K CA 1.194 57.415 56.287 -0.110 0.000 0.928 176 K CB -0.073 32.421 32.500 -0.011 0.000 0.713 176 K HN 0.322 nan 8.250 nan 0.000 0.442 177 E N 0.608 120.778 120.200 -0.050 0.000 2.049 177 E HA -0.173 4.176 4.350 -0.002 0.000 0.198 177 E C 1.863 178.441 176.600 -0.037 0.000 1.007 177 E CA 2.242 58.632 56.400 -0.018 0.000 0.809 177 E CB -0.038 29.666 29.700 0.007 0.000 0.749 177 E HN 0.466 nan 8.360 nan 0.000 0.450 178 T N 0.896 115.405 114.554 -0.076 0.000 2.770 178 T HA -0.046 4.303 4.350 -0.002 0.000 0.263 178 T C 1.953 176.562 174.700 -0.151 0.000 1.039 178 T CA 0.796 62.835 62.100 -0.102 0.000 1.142 178 T CB -0.069 68.791 68.868 -0.014 0.000 0.868 178 T HN 0.093 nan 8.240 nan 0.000 0.435 179 L N 0.340 121.446 121.223 -0.196 0.000 2.202 179 L HA 0.133 4.471 4.340 -0.002 0.000 0.205 179 L C 1.467 178.381 176.870 0.073 0.000 1.083 179 L CA 0.851 55.621 54.840 -0.118 0.000 0.790 179 L CB -0.276 41.555 42.059 -0.380 0.000 0.942 179 L HN 0.204 nan 8.230 nan 0.000 0.452 180 Q N 1.756 121.581 119.800 0.041 0.000 2.735 180 Q HA 0.175 4.514 4.340 -0.002 0.000 0.380 180 Q C -0.308 175.792 176.000 0.166 0.000 1.060 180 Q CA -0.180 55.727 55.803 0.173 0.000 1.025 180 Q CB 0.243 29.075 28.738 0.158 0.000 1.350 180 Q HN 0.392 nan 8.270 nan 0.000 0.424 181 R N -1.332 119.285 120.500 0.195 0.000 2.892 181 R HA 0.706 5.045 4.340 -0.002 0.000 0.265 181 R C -0.964 175.514 176.300 0.296 0.000 1.025 181 R CA -0.613 55.599 56.100 0.186 0.000 0.982 181 R CB 1.632 31.999 30.300 0.112 0.000 1.185 181 R HN -0.174 nan 8.270 nan 0.000 0.484 182 T N 0.953 115.662 114.554 0.258 0.000 2.928 182 T HA 0.273 4.622 4.350 -0.002 0.000 0.296 182 T C -1.626 173.251 174.700 0.295 0.000 1.000 182 T CA -0.716 61.577 62.100 0.321 0.000 0.989 182 T CB 1.387 70.394 68.868 0.231 0.000 1.005 182 T HN 0.476 nan 8.240 nan 0.000 0.442 183 D N 2.575 123.196 120.400 0.368 0.000 2.349 183 D HA 0.523 5.161 4.640 -0.002 0.000 0.232 183 D C 0.016 176.453 176.300 0.227 0.000 1.071 183 D CA -0.310 53.847 54.000 0.261 0.000 0.832 183 D CB 1.724 42.669 40.800 0.243 0.000 1.086 183 D HN 0.661 nan 8.370 nan 0.000 0.504 184 A N 4.079 126.992 122.820 0.155 0.000 2.407 184 A HA 0.424 4.743 4.320 -0.002 0.000 0.248 184 A C -2.102 175.489 177.584 0.012 0.000 1.082 184 A CA -0.936 51.142 52.037 0.069 0.000 0.785 184 A CB -0.072 18.983 19.000 0.092 0.000 1.020 184 A HN 0.322 nan 8.150 nan 0.000 0.489 185 P HA 0.147 nan 4.420 nan 0.000 0.271 185 P C -0.918 176.418 177.300 0.058 0.000 1.216 185 P CA 0.058 63.168 63.100 0.015 0.000 0.771 185 P CB 0.487 32.077 31.700 -0.182 0.000 0.864 186 K N 1.804 122.279 120.400 0.124 0.000 2.248 186 K HA 0.359 4.678 4.320 -0.002 0.000 0.281 186 K C 0.530 177.222 176.600 0.153 0.000 1.054 186 K CA -0.296 56.059 56.287 0.114 0.000 0.903 186 K CB 0.582 33.151 32.500 0.115 0.000 1.077 186 K HN 0.499 nan 8.250 nan 0.000 0.474 187 T N 0.394 115.017 114.554 0.115 0.000 2.912 187 T HA 0.515 4.864 4.350 -0.002 0.000 0.288 187 T C -0.490 174.306 174.700 0.161 0.000 1.030 187 T CA -0.895 61.266 62.100 0.100 0.000 1.020 187 T CB 1.442 70.308 68.868 -0.003 0.000 1.056 187 T HN 0.802 nan 8.240 nan 0.000 0.480 188 H N 0.304 119.422 119.070 0.080 0.000 2.967 188 H HA 0.505 5.060 4.556 -0.001 0.000 0.318 188 H C -1.901 173.495 175.328 0.114 0.000 1.375 188 H CA -1.298 54.772 56.048 0.036 0.000 1.132 188 H CB 1.089 30.865 29.762 0.024 0.000 1.848 188 H HN 0.681 nan 8.280 nan 0.000 0.524 189 M N 1.599 121.264 119.600 0.109 0.000 2.602 189 M HA 0.433 4.912 4.480 -0.002 0.000 0.312 189 M C -0.329 176.266 176.300 0.491 0.000 1.181 189 M CA -0.847 54.563 55.300 0.184 0.000 0.910 189 M CB 2.568 35.101 32.600 -0.110 0.000 1.723 189 M HN 0.797 nan 8.290 nan 0.000 0.459 190 T N -2.576 112.365 114.554 0.646 0.000 2.932 190 T HA 0.527 4.876 4.350 -0.002 0.000 0.289 190 T C -1.049 173.977 174.700 0.543 0.000 1.039 190 T CA -0.692 61.760 62.100 0.586 0.000 1.024 190 T CB 1.969 71.150 68.868 0.523 0.000 1.090 190 T HN 0.756 nan 8.240 nan 0.000 0.496 191 H N 1.229 120.330 119.070 0.051 0.000 2.689 191 H HA 0.370 4.925 4.556 -0.002 0.000 0.346 191 H C -1.436 173.571 175.328 -0.535 0.000 1.037 191 H CA -0.494 55.410 56.048 -0.239 0.000 1.234 191 H CB 1.219 30.724 29.762 -0.429 0.000 1.572 191 H HN 0.762 nan 8.280 nan 0.000 0.524 192 H N 2.600 121.480 119.070 -0.317 0.000 2.877 192 H HA 0.291 4.845 4.556 -0.002 0.000 0.347 192 H C -0.465 174.689 175.328 -0.289 0.000 1.042 192 H CA -0.443 55.501 56.048 -0.173 0.000 1.276 192 H CB 1.915 31.625 29.762 -0.087 0.000 1.681 192 H HN 0.763 nan 8.280 nan 0.000 0.521 193 A N 2.222 124.993 122.820 -0.083 0.000 2.511 193 A HA 0.219 4.538 4.320 -0.002 0.000 0.242 193 A C 1.391 178.910 177.584 -0.108 0.000 1.069 193 A CA 0.161 52.125 52.037 -0.123 0.000 0.763 193 A CB 0.084 19.050 19.000 -0.055 0.000 1.001 193 A HN 0.583 nan 8.150 nan 0.000 0.498 194 V N 0.283 120.102 119.914 -0.158 0.000 3.644 194 V HA 0.338 4.457 4.120 -0.002 0.000 0.267 194 V C 0.642 176.633 176.094 -0.171 0.000 1.277 194 V CA 1.138 63.353 62.300 -0.142 0.000 1.096 194 V CB -1.584 30.155 31.823 -0.141 0.000 0.828 194 V HN 1.397 nan 8.190 nan 0.000 0.446 195 S N 0.187 115.747 115.700 -0.234 0.000 2.714 195 S HA 0.227 4.696 4.470 -0.002 0.000 0.280 195 S C 0.167 174.605 174.600 -0.271 0.000 1.200 195 S CA 0.147 58.171 58.200 -0.294 0.000 0.900 195 S CB 0.835 63.706 63.200 -0.548 0.000 1.235 195 S HN 0.381 nan 8.310 nan 0.000 0.512 196 D N 0.396 120.655 120.400 -0.234 0.000 2.363 196 D HA -0.089 4.550 4.640 -0.002 0.000 0.226 196 D C 0.963 177.248 176.300 -0.024 0.000 1.020 196 D CA 1.088 55.044 54.000 -0.073 0.000 0.892 196 D CB -0.568 40.255 40.800 0.039 0.000 0.900 196 D HN 0.851 nan 8.370 nan 0.000 0.531 197 H N -1.906 117.143 119.070 -0.035 0.000 3.540 197 H HA 0.456 5.011 4.556 -0.002 0.000 0.259 197 H C -0.319 174.975 175.328 -0.057 0.000 1.197 197 H CA -0.437 55.589 56.048 -0.038 0.000 1.136 197 H CB 0.656 30.400 29.762 -0.030 0.000 1.605 197 H HN 0.035 nan 8.280 nan 0.000 0.657 198 E N 0.903 120.981 120.200 -0.203 0.000 2.383 198 E HA 0.734 5.083 4.350 -0.002 0.000 0.275 198 E C -1.367 175.098 176.600 -0.225 0.000 0.918 198 E CA -1.067 55.235 56.400 -0.164 0.000 0.764 198 E CB 3.075 32.691 29.700 -0.140 0.000 1.252 198 E HN 0.356 nan 8.360 nan 0.000 0.449 199 A N 1.185 123.836 122.820 -0.281 0.000 2.435 199 A HA 0.634 4.953 4.320 -0.002 0.000 0.304 199 A C -0.727 176.600 177.584 -0.428 0.000 1.064 199 A CA -0.647 51.136 52.037 -0.423 0.000 0.727 199 A CB 1.749 20.336 19.000 -0.689 0.000 1.284 199 A HN 0.429 nan 8.150 nan 0.000 0.415 200 T N 2.729 117.056 114.554 -0.379 0.000 2.771 200 T HA 0.501 4.850 4.350 -0.002 0.000 0.291 200 T C -0.231 174.274 174.700 -0.325 0.000 0.954 200 T CA 0.106 62.024 62.100 -0.302 0.000 1.045 200 T CB -0.035 68.728 68.868 -0.176 0.000 0.917 200 T HN 0.405 nan 8.240 nan 0.000 0.484 201 L N 4.065 125.090 121.223 -0.330 0.000 2.287 201 L HA 0.593 4.932 4.340 -0.002 0.000 0.287 201 L C 0.380 177.338 176.870 0.147 0.000 1.022 201 L CA -0.771 54.016 54.840 -0.089 0.000 0.814 201 L CB 1.227 43.085 42.059 -0.336 0.000 1.217 201 L HN 0.428 nan 8.230 nan 0.000 0.420 202 R N 2.673 123.398 120.500 0.375 0.000 2.480 202 R HA 0.465 4.804 4.340 -0.002 0.000 0.306 202 R C -1.315 175.214 176.300 0.382 0.000 0.958 202 R CA -0.439 55.839 56.100 0.296 0.000 0.861 202 R CB 1.860 32.106 30.300 -0.090 0.000 1.171 202 R HN 0.731 nan 8.270 nan 0.000 0.445 203 c N 6.247 125.036 118.600 0.315 0.000 2.285 203 c HA 0.563 5.132 4.570 -0.002 0.000 0.335 203 c C -0.991 173.043 174.090 -0.093 0.000 1.267 203 c CA -0.578 55.769 56.329 0.030 0.000 1.762 203 c CB -0.514 41.811 42.510 -0.310 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.095 125.300 121.300 -0.158 0.000 2.606 204 W HA 0.643 5.303 4.660 0.000 0.000 0.332 204 W C -0.101 176.371 176.519 -0.077 0.000 1.052 204 W CA -0.362 56.907 57.345 -0.126 0.000 1.223 204 W CB 1.676 30.843 29.460 -0.489 0.000 1.383 204 W HN 0.917 nan 8.180 nan 0.000 0.524 205 A N 4.052 127.086 122.820 0.357 0.000 2.359 205 A HA 0.888 5.206 4.320 -0.002 0.000 0.303 205 A C -1.527 176.394 177.584 0.563 0.000 1.066 205 A CA -0.597 51.628 52.037 0.313 0.000 0.730 205 A CB 0.782 19.817 19.000 0.059 0.000 1.211 205 A HN 0.670 nan 8.150 nan 0.000 0.439 206 L N 1.035 122.538 121.223 0.466 0.000 2.354 206 L HA 0.586 4.925 4.340 -0.002 0.000 0.264 206 L C 0.528 177.575 176.870 0.295 0.000 1.008 206 L CA -0.816 54.243 54.840 0.366 0.000 0.819 206 L CB 2.144 44.353 42.059 0.250 0.000 1.339 206 L HN 0.901 nan 8.230 nan 0.000 0.420 207 S N 0.802 116.574 115.700 0.119 0.000 3.748 207 S HA -0.196 4.273 4.470 -0.002 0.000 0.329 207 S C -0.367 174.318 174.600 0.143 0.000 1.104 207 S CA 0.911 59.153 58.200 0.071 0.000 0.954 207 S CB -1.835 61.414 63.200 0.083 0.000 0.910 207 S HN 0.576 nan 8.310 nan 0.000 0.494 208 F N -0.858 119.152 119.950 0.100 0.000 2.483 208 F HA 0.887 5.414 4.527 -0.000 0.000 0.329 208 F C -0.477 175.511 175.800 0.312 0.000 1.064 208 F CA -1.503 56.533 58.000 0.060 0.000 0.986 208 F CB 0.833 39.682 39.000 -0.250 0.000 1.218 208 F HN 0.078 nan 8.300 nan 0.000 0.484 209 Y N 2.645 123.213 120.300 0.447 0.000 2.480 209 Y HA 0.450 5.000 4.550 -0.001 0.000 0.329 209 Y C -2.899 173.311 175.900 0.516 0.000 1.127 209 Y CA -2.226 56.162 58.100 0.481 0.000 1.037 209 Y CB 2.338 40.988 38.460 0.315 0.000 1.320 209 Y HN 0.539 nan 8.280 nan 0.000 0.446 210 P HA 0.175 nan 4.420 nan 0.000 0.286 210 P C -0.188 177.069 177.300 -0.072 0.000 1.293 210 P CA 0.464 63.136 63.100 -0.715 0.000 0.770 210 P CB 0.947 32.322 31.700 -0.543 0.000 1.206 211 A N -1.025 121.567 122.820 -0.380 0.000 2.067 211 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 211 A C 1.134 178.735 177.584 0.028 0.000 1.156 211 A CA 0.838 52.646 52.037 -0.382 0.000 0.683 211 A CB -1.017 17.292 19.000 -1.152 0.000 0.808 211 A HN 0.585 nan 8.150 nan 0.000 0.455 212 E N 0.061 120.213 120.200 -0.080 0.000 2.417 212 E HA 0.413 4.762 4.350 -0.002 0.000 0.261 212 E C -0.563 176.016 176.600 -0.036 0.000 1.000 212 E CA 0.415 56.764 56.400 -0.086 0.000 0.919 212 E CB 0.033 29.644 29.700 -0.147 0.000 0.955 212 E HN 0.412 nan 8.360 nan 0.000 0.455 213 I N 2.818 123.352 120.570 -0.060 0.000 2.984 213 I HA 0.357 4.526 4.170 -0.002 0.000 0.303 213 I C -1.413 174.637 176.117 -0.113 0.000 1.381 213 I CA -0.344 60.884 61.300 -0.119 0.000 0.988 213 I CB 2.294 40.073 38.000 -0.367 0.000 1.307 213 I HN 0.481 nan 8.210 nan 0.000 0.460 214 T N 6.381 120.866 114.554 -0.115 0.000 2.841 214 T HA 0.659 5.008 4.350 -0.002 0.000 0.285 214 T C -1.214 173.428 174.700 -0.098 0.000 0.991 214 T CA -0.388 61.659 62.100 -0.089 0.000 0.966 214 T CB 1.448 70.274 68.868 -0.069 0.000 0.962 214 T HN 0.204 nan 8.240 nan 0.000 0.438 215 L N 3.806 124.976 121.223 -0.089 0.000 2.381 215 L HA 0.746 5.085 4.340 -0.002 0.000 0.274 215 L C 0.281 177.105 176.870 -0.076 0.000 0.988 215 L CA -0.298 54.477 54.840 -0.109 0.000 0.824 215 L CB 1.887 43.879 42.059 -0.111 0.000 1.263 215 L HN 0.919 nan 8.230 nan 0.000 0.410 216 T N -1.730 112.771 114.554 -0.088 0.000 2.900 216 T HA 0.633 4.982 4.350 -0.002 0.000 0.303 216 T C -1.177 173.512 174.700 -0.019 0.000 1.142 216 T CA -0.769 61.330 62.100 -0.002 0.000 1.007 216 T CB 1.127 70.008 68.868 0.022 0.000 1.156 216 T HN 0.308 nan 8.240 nan 0.000 0.490 217 W N 0.854 122.250 121.300 0.160 0.000 2.551 217 W HA 0.624 5.279 4.660 -0.007 0.000 0.330 217 W C 0.138 176.776 176.519 0.197 0.000 1.063 217 W CA -0.538 56.945 57.345 0.230 0.000 1.222 217 W CB 1.923 31.528 29.460 0.241 0.000 1.349 217 W HN 0.663 nan 8.180 nan 0.000 0.536 218 Q N 2.211 122.322 119.800 0.518 0.000 2.377 218 Q HA 0.507 4.846 4.340 -0.002 0.000 0.271 218 Q C -0.811 175.293 176.000 0.174 0.000 1.077 218 Q CA -1.303 54.659 55.803 0.265 0.000 0.820 218 Q CB 2.952 31.787 28.738 0.161 0.000 1.347 218 Q HN 0.360 nan 8.270 nan 0.000 0.444 219 R N 1.776 122.245 120.500 -0.052 0.000 2.409 219 R HA 0.161 4.500 4.340 -0.002 0.000 0.313 219 R C -1.088 175.116 176.300 -0.159 0.000 0.953 219 R CA -0.212 55.679 56.100 -0.348 0.000 0.849 219 R CB 0.615 30.577 30.300 -0.563 0.000 1.171 219 R HN 0.638 nan 8.270 nan 0.000 0.458 220 D N 3.758 124.093 120.400 -0.109 0.000 2.701 220 D HA -0.193 4.446 4.640 -0.002 0.000 0.235 220 D C 0.831 177.124 176.300 -0.011 0.000 1.155 220 D CA 1.985 55.964 54.000 -0.036 0.000 0.649 220 D CB -1.032 39.742 40.800 -0.043 0.000 1.050 220 D HN 1.070 nan 8.370 nan 0.000 0.425 221 G N -1.126 107.682 108.800 0.013 0.000 2.184 221 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.264 221 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.264 221 G C 0.023 174.910 174.900 -0.022 0.000 0.975 221 G CA 0.511 45.612 45.100 0.003 0.000 0.642 221 G HN 0.431 nan 8.290 nan 0.000 0.536 222 E N 1.390 121.580 120.200 -0.017 0.000 2.197 222 E HA 0.392 4.741 4.350 -0.002 0.000 0.281 222 E C -0.485 176.121 176.600 0.009 0.000 0.995 222 E CA -0.703 55.689 56.400 -0.014 0.000 0.808 222 E CB 1.083 30.774 29.700 -0.015 0.000 1.093 222 E HN 0.241 nan 8.360 nan 0.000 0.394 223 D N 1.970 122.375 120.400 0.009 0.000 2.414 223 D HA 0.009 4.648 4.640 -0.002 0.000 0.242 223 D C 0.355 176.700 176.300 0.076 0.000 1.129 223 D CA 0.283 54.308 54.000 0.042 0.000 0.885 223 D CB 0.674 41.485 40.800 0.017 0.000 1.198 223 D HN 0.111 nan 8.370 nan 0.000 0.437 224 Q N 1.321 121.203 119.800 0.138 0.000 2.241 224 Q HA 0.106 4.445 4.340 -0.002 0.000 0.296 224 Q C 0.975 177.058 176.000 0.137 0.000 0.889 224 Q CA -0.110 55.784 55.803 0.152 0.000 1.089 224 Q CB 0.323 29.203 28.738 0.236 0.000 1.195 224 Q HN 0.422 nan 8.270 nan 0.000 0.451 225 T N 0.528 115.141 114.554 0.099 0.000 2.624 225 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 225 T C 1.594 176.334 174.700 0.066 0.000 1.041 225 T CA 1.614 63.761 62.100 0.079 0.000 1.159 225 T CB 0.133 69.029 68.868 0.047 0.000 0.863 225 T HN 0.418 nan 8.240 nan 0.000 0.434 226 Q N 0.328 120.160 119.800 0.053 0.000 2.369 226 Q HA -0.030 4.309 4.340 -0.002 0.000 0.206 226 Q C 1.226 177.252 176.000 0.043 0.000 0.963 226 Q CA 0.745 56.572 55.803 0.040 0.000 0.894 226 Q CB 0.190 28.947 28.738 0.030 0.000 0.965 226 Q HN 0.501 nan 8.270 nan 0.000 0.475 227 D N -0.278 120.156 120.400 0.058 0.000 2.395 227 D HA 0.059 4.698 4.640 -0.002 0.000 0.213 227 D C -0.282 176.046 176.300 0.048 0.000 1.110 227 D CA 0.290 54.318 54.000 0.047 0.000 0.835 227 D CB 0.789 41.620 40.800 0.052 0.000 0.965 227 D HN 0.013 nan 8.370 nan 0.000 0.505 228 T N 0.877 115.481 114.554 0.084 0.000 2.829 228 T HA 0.190 4.539 4.350 -0.002 0.000 0.282 228 T C -0.002 174.757 174.700 0.099 0.000 0.990 228 T CA -0.459 61.716 62.100 0.125 0.000 1.028 228 T CB 2.436 71.436 68.868 0.220 0.000 0.951 228 T HN -0.062 nan 8.240 nan 0.000 0.460 229 E N 2.924 123.198 120.200 0.123 0.000 2.081 229 E HA 0.388 4.737 4.350 -0.002 0.000 0.281 229 E C -1.282 175.338 176.600 0.034 0.000 0.986 229 E CA -0.704 55.748 56.400 0.087 0.000 0.796 229 E CB 0.507 30.306 29.700 0.165 0.000 1.085 229 E HN 0.295 nan 8.360 nan 0.000 0.398 230 L N 6.770 127.945 121.223 -0.081 0.000 2.298 230 L HA 0.319 4.658 4.340 -0.002 0.000 0.284 230 L C -0.700 175.963 176.870 -0.345 0.000 1.013 230 L CA -0.767 53.968 54.840 -0.175 0.000 0.824 230 L CB 1.388 43.401 42.059 -0.077 0.000 1.221 230 L HN 0.407 nan 8.230 nan 0.000 0.418 231 V N 1.568 121.097 119.914 -0.641 0.000 3.036 231 V HA 0.581 4.700 4.120 -0.002 0.000 0.308 231 V C 0.196 176.078 176.094 -0.353 0.000 1.070 231 V CA -0.883 61.051 62.300 -0.610 0.000 1.056 231 V CB 1.253 32.486 31.823 -0.983 0.000 1.084 231 V HN 0.845 nan 8.190 nan 0.000 0.471 232 E N 1.531 121.587 120.200 -0.240 0.000 2.384 232 E HA 0.183 4.532 4.350 -0.002 0.000 0.266 232 E C 0.107 176.649 176.600 -0.097 0.000 1.012 232 E CA 0.134 56.450 56.400 -0.139 0.000 0.901 232 E CB 0.350 29.990 29.700 -0.100 0.000 0.967 232 E HN 0.901 nan 8.360 nan 0.000 0.435 233 T N 5.944 120.475 114.554 -0.038 0.000 2.905 233 T HA 0.066 4.415 4.350 -0.002 0.000 0.299 233 T C 0.012 174.769 174.700 0.094 0.000 1.024 233 T CA 0.315 62.452 62.100 0.061 0.000 1.151 233 T CB -0.079 68.828 68.868 0.065 0.000 0.987 233 T HN 0.489 nan 8.240 nan 0.000 0.535 234 R N 3.339 123.938 120.500 0.165 0.000 2.750 234 R HA 0.586 4.925 4.340 -0.002 0.000 0.281 234 R C -3.277 173.139 176.300 0.193 0.000 0.972 234 R CA -2.484 53.712 56.100 0.160 0.000 0.912 234 R CB 1.565 31.920 30.300 0.091 0.000 1.187 234 R HN 0.267 nan 8.270 nan 0.000 0.464 235 P HA 0.111 nan 4.420 nan 0.000 0.279 235 P C -0.056 177.146 177.300 -0.162 0.000 1.239 235 P CA -0.237 62.750 63.100 -0.189 0.000 0.789 235 P CB 1.717 33.334 31.700 -0.138 0.000 0.933 236 A N 2.935 125.600 122.820 -0.259 0.000 2.067 236 A HA 0.276 4.595 4.320 -0.002 0.000 0.217 236 A C 1.663 179.175 177.584 -0.120 0.000 1.156 236 A CA 1.418 53.371 52.037 -0.139 0.000 0.683 236 A CB -1.274 17.644 19.000 -0.136 0.000 0.808 236 A HN 0.706 nan 8.150 nan 0.000 0.455 237 G N -0.106 108.595 108.800 -0.166 0.000 2.179 237 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.220 237 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.220 237 G C 0.301 175.134 174.900 -0.111 0.000 0.990 237 G CA 0.800 45.830 45.100 -0.117 0.000 0.646 237 G HN 0.811 nan 8.290 nan 0.000 0.517 238 D N -0.302 120.019 120.400 -0.132 0.000 2.402 238 D HA 0.442 5.081 4.640 -0.002 0.000 0.216 238 D C 1.668 177.895 176.300 -0.121 0.000 1.128 238 D CA 0.479 54.417 54.000 -0.104 0.000 0.833 238 D CB -0.246 40.506 40.800 -0.079 0.000 0.971 238 D HN 1.554 nan 8.370 nan 0.000 0.503 239 G N -0.055 108.638 108.800 -0.178 0.000 2.176 239 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.232 239 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.232 239 G C 0.426 175.205 174.900 -0.201 0.000 0.986 239 G CA 0.376 45.374 45.100 -0.170 0.000 0.643 239 G HN 0.820 nan 8.290 nan 0.000 0.522 240 T N -1.742 112.631 114.554 -0.301 0.000 2.927 240 T HA 0.835 5.184 4.350 -0.002 0.000 0.286 240 T C -0.318 173.948 174.700 -0.722 0.000 1.040 240 T CA -0.943 60.989 62.100 -0.280 0.000 1.010 240 T CB 2.377 71.175 68.868 -0.117 0.000 1.177 240 T HN 0.405 nan 8.240 nan 0.000 0.546 241 F N -0.144 119.534 119.950 -0.453 0.000 2.598 241 F HA 0.663 5.190 4.527 -0.001 0.000 0.327 241 F C 0.430 175.675 175.800 -0.925 0.000 1.057 241 F CA -0.930 56.650 58.000 -0.700 0.000 0.957 241 F CB 2.343 40.879 39.000 -0.773 0.000 1.278 241 F HN 0.584 nan 8.300 nan 0.000 0.484 242 Q N 0.826 120.503 119.800 -0.205 0.000 2.495 242 Q HA 0.656 4.995 4.340 -0.002 0.000 0.287 242 Q C -1.497 174.719 176.000 0.360 0.000 1.078 242 Q CA -1.356 54.547 55.803 0.167 0.000 0.793 242 Q CB 3.784 32.690 28.738 0.280 0.000 1.459 242 Q HN 0.524 nan 8.270 nan 0.000 0.422 243 K N 1.092 121.769 120.400 0.462 0.000 2.578 243 K HA 0.454 4.773 4.320 -0.002 0.000 0.269 243 K C -2.020 174.641 176.600 0.101 0.000 0.941 243 K CA -0.596 55.812 56.287 0.202 0.000 0.847 243 K CB 1.840 34.475 32.500 0.225 0.000 1.397 243 K HN 0.751 nan 8.250 nan 0.000 0.422 244 W N 1.003 122.160 121.300 -0.237 0.000 3.029 244 W HA 0.835 5.493 4.660 -0.004 0.000 0.339 244 W C -1.893 174.482 176.519 -0.239 0.000 1.198 244 W CA -1.092 55.978 57.345 -0.458 0.000 1.148 244 W CB 1.361 30.128 29.460 -1.156 0.000 1.451 244 W HN 0.680 nan 8.180 nan 0.000 0.564 245 A N 1.228 124.244 122.820 0.326 0.000 2.422 245 A HA 0.881 5.200 4.320 -0.002 0.000 0.302 245 A C -1.440 176.568 177.584 0.707 0.000 1.041 245 A CA -0.504 51.785 52.037 0.420 0.000 0.708 245 A CB 1.381 20.541 19.000 0.266 0.000 1.257 245 A HN 1.328 nan 8.150 nan 0.000 0.414 246 A N 0.953 124.136 122.820 0.605 0.000 2.454 246 A HA 0.879 5.198 4.320 -0.002 0.000 0.302 246 A C -0.441 177.141 177.584 -0.003 0.000 1.079 246 A CA -0.161 52.068 52.037 0.321 0.000 0.731 246 A CB 1.478 20.590 19.000 0.187 0.000 1.299 246 A HN 2.221 nan 8.150 nan 0.000 0.413 247 V N -1.026 118.648 119.914 -0.400 0.000 2.962 247 V HA 0.852 4.971 4.120 -0.002 0.000 0.313 247 V C -0.679 175.164 176.094 -0.418 0.000 1.099 247 V CA -0.845 61.188 62.300 -0.445 0.000 0.971 247 V CB 1.432 32.841 31.823 -0.691 0.000 1.028 247 V HN 0.703 nan 8.190 nan 0.000 0.430 248 V N 3.866 123.602 119.914 -0.296 0.000 2.370 248 V HA 0.697 4.816 4.120 -0.002 0.000 0.283 248 V C 0.155 176.071 176.094 -0.297 0.000 1.023 248 V CA -0.096 62.039 62.300 -0.275 0.000 0.857 248 V CB 1.337 33.063 31.823 -0.162 0.000 0.985 248 V HN 1.124 nan 8.190 nan 0.000 0.443 249 V N 3.738 123.430 119.914 -0.371 0.000 2.960 249 V HA 0.780 4.898 4.120 -0.002 0.000 0.315 249 V C -2.873 173.110 176.094 -0.186 0.000 1.087 249 V CA -3.041 59.050 62.300 -0.348 0.000 0.982 249 V CB 2.177 33.569 31.823 -0.718 0.000 1.039 249 V HN 0.641 nan 8.190 nan 0.000 0.437 250 P HA 0.246 nan 4.420 nan 0.000 0.271 250 P C -0.166 177.114 177.300 -0.033 0.000 1.220 250 P CA 0.317 63.408 63.100 -0.016 0.000 0.768 250 P CB 0.502 32.221 31.700 0.031 0.000 0.848 251 S N 2.631 118.313 115.700 -0.029 0.000 2.544 251 S HA 0.310 4.779 4.470 -0.002 0.000 0.290 251 S C 1.583 176.183 174.600 -0.000 0.000 1.276 251 S CA 1.116 59.301 58.200 -0.025 0.000 1.075 251 S CB -0.486 62.708 63.200 -0.011 0.000 0.849 251 S HN 0.896 nan 8.310 nan 0.000 0.494 252 G N 2.811 111.608 108.800 -0.005 0.000 2.278 252 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.210 252 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.210 252 G C 0.478 175.399 174.900 0.035 0.000 1.000 252 G CA -0.042 45.065 45.100 0.010 0.000 0.635 252 G HN 0.615 nan 8.290 nan 0.000 0.495 253 Q N 0.011 119.843 119.800 0.053 0.000 2.280 253 Q HA 0.250 4.589 4.340 -0.002 0.000 0.201 253 Q C 1.799 177.923 176.000 0.207 0.000 0.890 253 Q CA 0.350 56.234 55.803 0.134 0.000 0.947 253 Q CB 0.237 29.095 28.738 0.199 0.000 1.081 253 Q HN 0.592 nan 8.270 nan 0.000 0.502 254 E N 0.927 121.171 120.200 0.072 0.000 2.130 254 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 254 E C 1.464 178.250 176.600 0.310 0.000 0.998 254 E CA 1.269 57.678 56.400 0.016 0.000 0.806 254 E CB 0.067 29.590 29.700 -0.295 0.000 0.738 254 E HN 0.278 nan 8.360 nan 0.000 0.459 255 Q N -0.170 119.783 119.800 0.255 0.000 2.364 255 Q HA 0.003 4.342 4.340 -0.002 0.000 0.207 255 Q C 1.595 177.751 176.000 0.260 0.000 0.970 255 Q CA 0.749 56.721 55.803 0.282 0.000 0.888 255 Q CB 0.080 28.925 28.738 0.178 0.000 0.951 255 Q HN 0.184 nan 8.270 nan 0.000 0.469 256 R N -0.981 119.664 120.500 0.241 0.000 2.236 256 R HA 0.011 4.350 4.340 -0.002 0.000 0.208 256 R C -0.187 176.159 176.300 0.078 0.000 1.036 256 R CA 0.415 56.573 56.100 0.096 0.000 1.001 256 R CB 0.217 30.487 30.300 -0.049 0.000 0.896 256 R HN 0.226 nan 8.270 nan 0.000 0.464 257 Y N 0.781 121.265 120.300 0.307 0.000 2.320 257 Y HA 0.183 4.735 4.550 0.004 0.000 0.334 257 Y C 0.540 176.786 175.900 0.576 0.000 1.055 257 Y CA -0.506 57.864 58.100 0.451 0.000 1.143 257 Y CB 1.735 40.440 38.460 0.408 0.000 1.193 257 Y HN -0.096 nan 8.280 nan 0.000 0.477 258 T N -0.327 114.605 114.554 0.630 0.000 2.893 258 T HA 0.490 4.838 4.350 -0.002 0.000 0.291 258 T C -0.962 173.738 174.700 -0.001 0.000 1.028 258 T CA -0.890 61.366 62.100 0.261 0.000 0.995 258 T CB 1.238 70.171 68.868 0.108 0.000 1.051 258 T HN 0.745 nan 8.240 nan 0.000 0.470 259 c N 3.578 121.837 118.600 -0.569 0.000 2.376 259 c HA 0.660 5.229 4.570 -0.002 0.000 0.335 259 c C -0.583 173.072 174.090 -0.724 0.000 1.229 259 c CA -0.337 55.457 56.329 -0.892 0.000 1.867 259 c CB -0.427 41.360 42.510 -1.206 0.000 2.319 259 c HN 1.012 nan 8.230 nan 0.000 0.515 260 H N 4.040 122.916 119.070 -0.322 0.000 2.609 260 H HA 0.522 5.080 4.556 0.003 0.000 0.344 260 H C -0.983 174.235 175.328 -0.184 0.000 1.040 260 H CA -0.311 55.622 56.048 -0.191 0.000 1.216 260 H CB 1.881 31.570 29.762 -0.122 0.000 1.529 260 H HN 0.512 nan 8.280 nan 0.000 0.519 261 V N 4.133 123.994 119.914 -0.088 0.000 2.487 261 V HA 0.237 4.356 4.120 -0.002 0.000 0.298 261 V C -0.348 175.709 176.094 -0.063 0.000 1.028 261 V CA -0.745 61.492 62.300 -0.105 0.000 0.860 261 V CB 1.942 33.683 31.823 -0.137 0.000 0.991 261 V HN 0.722 nan 8.190 nan 0.000 0.427 262 Q N 3.965 123.727 119.800 -0.064 0.000 2.330 262 Q HA 0.625 4.964 4.340 -0.002 0.000 0.269 262 Q C -1.033 174.952 176.000 -0.025 0.000 1.022 262 Q CA -0.563 55.215 55.803 -0.041 0.000 0.796 262 Q CB 2.598 31.306 28.738 -0.049 0.000 1.271 262 Q HN 0.820 nan 8.270 nan 0.000 0.450 263 H N 1.162 120.159 119.070 -0.121 0.000 3.079 263 H HA 0.035 4.589 4.556 -0.002 0.000 0.356 263 H C -0.073 175.214 175.328 -0.068 0.000 1.221 263 H CA -0.212 55.758 56.048 -0.129 0.000 1.185 263 H CB 1.806 31.461 29.762 -0.179 0.000 1.882 263 H HN 0.918 nan 8.280 nan 0.000 0.543 264 E N 1.892 121.777 120.200 -0.525 0.000 2.265 264 E HA -0.065 4.283 4.350 -0.002 0.000 0.196 264 E C 1.340 177.913 176.600 -0.045 0.000 0.996 264 E CA 1.220 57.470 56.400 -0.250 0.000 0.832 264 E CB -0.066 29.470 29.700 -0.274 0.000 0.756 264 E HN 0.639 nan 8.360 nan 0.000 0.491 265 G N 1.050 109.947 108.800 0.162 0.000 2.650 265 G HA2 0.039 3.998 3.960 -0.002 0.000 0.214 265 G HA3 0.039 3.998 3.960 -0.002 0.000 0.214 265 G C 0.567 175.568 174.900 0.168 0.000 1.136 265 G CA -0.165 45.090 45.100 0.259 0.000 0.789 265 G HN 0.101 nan 8.290 nan 0.000 0.536 266 L N 1.303 122.611 121.223 0.140 0.000 2.305 266 L HA 0.256 4.595 4.340 -0.002 0.000 0.281 266 L C -0.943 175.951 176.870 0.041 0.000 1.085 266 L CA -1.774 53.109 54.840 0.073 0.000 0.813 266 L CB 1.862 43.952 42.059 0.051 0.000 1.157 266 L HN -0.051 nan 8.230 nan 0.000 0.436 267 P HA -0.049 nan 4.420 nan 0.000 0.221 267 P C -0.236 177.069 177.300 0.009 0.000 1.150 267 P CA 1.182 64.293 63.100 0.019 0.000 0.800 267 P CB 0.385 32.096 31.700 0.018 0.000 0.787 268 K N -0.632 119.772 120.400 0.008 0.000 2.502 268 K HA 0.408 4.727 4.320 -0.002 0.000 0.257 268 K C -2.897 173.703 176.600 -0.001 0.000 0.938 268 K CA -2.307 53.981 56.287 0.002 0.000 0.819 268 K CB 2.053 34.553 32.500 0.000 0.000 1.333 268 K HN -0.228 nan 8.250 nan 0.000 0.434 269 P HA 0.052 nan 4.420 nan 0.000 0.266 269 P C -0.694 176.599 177.300 -0.012 0.000 1.195 269 P CA 0.066 63.164 63.100 -0.004 0.000 0.768 269 P CB 0.461 32.165 31.700 0.007 0.000 0.838 270 L N 2.335 123.536 121.223 -0.038 0.000 2.325 270 L HA 0.389 4.727 4.340 -0.002 0.000 0.279 270 L C 0.602 177.390 176.870 -0.136 0.000 1.054 270 L CA -0.183 54.612 54.840 -0.075 0.000 0.804 270 L CB 1.124 43.130 42.059 -0.088 0.000 1.200 270 L HN 0.279 nan 8.230 nan 0.000 0.436 271 T N 3.855 118.306 114.554 -0.172 0.000 2.786 271 T HA 0.589 4.937 4.350 -0.002 0.000 0.283 271 T C -0.433 174.090 174.700 -0.296 0.000 0.992 271 T CA -0.460 61.434 62.100 -0.344 0.000 0.954 271 T CB 1.240 69.962 68.868 -0.244 0.000 0.934 271 T HN 0.120 nan 8.240 nan 0.000 0.440 272 L N 3.796 124.789 121.223 -0.383 0.000 2.317 272 L HA 0.648 4.987 4.340 -0.002 0.000 0.281 272 L C 0.538 177.202 176.870 -0.344 0.000 1.024 272 L CA -0.387 54.254 54.840 -0.331 0.000 0.810 272 L CB 1.286 43.132 42.059 -0.355 0.000 1.240 272 L HN 0.456 nan 8.230 nan 0.000 0.427 273 R N 1.211 121.534 120.500 -0.296 0.000 2.912 273 R HA 0.349 4.688 4.340 -0.002 0.000 0.262 273 R C -0.759 175.379 176.300 -0.271 0.000 1.057 273 R CA -0.596 55.387 56.100 -0.194 0.000 0.981 273 R CB 1.309 31.578 30.300 -0.051 0.000 1.201 273 R HN 0.575 nan 8.270 nan 0.000 0.484 274 W N 1.058 122.428 121.300 0.117 0.000 3.223 274 W HA 0.151 4.808 4.660 -0.005 0.000 0.389 274 W C 0.287 176.844 176.519 0.062 0.000 1.118 274 W CA -0.077 57.330 57.345 0.104 0.000 1.902 274 W CB 0.651 30.196 29.460 0.142 0.000 1.094 274 W HN 0.542 nan 8.180 nan 0.000 0.666 275 E N 0.000 120.314 120.200 0.190 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.478 56.400 0.130 0.000 0.976 275 E CB 0.000 29.777 29.700 0.128 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440