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 1t9g_1_C DATA FIRST_RESID 9 DATA SEQUENCE GLGFSFEFTE QQKEFQATAR KFAREEIIPV AAEYDKTGEY PVPLIRRAWE DATA SEQUENCE LGLMNTHIPE NCGGLGLGTF DACLISEELA YGCTGVQTAI EGNSLGQMPI DATA SEQUENCE IIAGNDQQKK KYLGRMTEEP LMCAYCVTEP GAGSDVAGIK TKAEKKGDEY DATA SEQUENCE IINGQKMWIT NGGKANWYFL LARSDPDPKA PANKAFTGFI VEADTPGIQI DATA SEQUENCE GRKELNMGQR CSDTRGIVFE DVKVPKENVL IGDGAGFKVA MGAFDKTRPV DATA SEQUENCE VAAGAVGLAQ RALDEATKYA LERKTFGKLL VEHQAISFML AEMAMKVELA DATA SEQUENCE RMSYQRAAWE VDSGRRNTYY ASIAKAFAGD IANQLATDAV QILGGNGFNT DATA SEQUENCE EYPVEKLMRD AKIYQIYEGT SQIQRLIVAR EHIDKYKN 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 9 G C 0.000 174.920 174.900 0.033 0.000 0.946 9 G CA 0.000 45.129 45.100 0.049 0.000 0.502 10 L N 0.481 121.717 121.223 0.022 0.000 2.657 10 L HA 0.796 5.137 4.340 0.001 0.000 0.240 10 L C 1.751 178.632 176.870 0.018 0.000 1.151 10 L CA 0.441 55.288 54.840 0.012 0.000 0.831 10 L CB 0.422 42.480 42.059 -0.001 0.000 1.539 10 L HN 1.100 nan 8.230 nan 0.000 0.511 11 G N -0.699 108.113 108.800 0.020 0.000 2.855 11 G HA2 -0.025 3.936 3.960 0.001 0.000 0.248 11 G HA3 -0.025 3.936 3.960 0.001 0.000 0.248 11 G C -0.321 174.617 174.900 0.064 0.000 1.243 11 G CA -0.409 44.723 45.100 0.054 0.000 0.881 11 G HN 0.303 nan 8.290 nan 0.000 0.598 12 F N -0.337 119.503 119.950 -0.183 0.000 2.595 12 F HA 0.368 4.895 4.527 0.001 0.000 0.359 12 F C 1.074 176.665 175.800 -0.348 0.000 1.147 12 F CA 0.342 58.142 58.000 -0.332 0.000 1.341 12 F CB 1.286 40.107 39.000 -0.298 0.000 1.104 12 F HN 0.328 nan 8.300 nan 0.000 0.603 13 S N 3.375 118.787 115.700 -0.481 0.000 2.619 13 S HA 0.531 5.002 4.470 0.001 0.000 0.280 13 S C -0.703 173.546 174.600 -0.585 0.000 1.150 13 S CA -0.599 57.382 58.200 -0.366 0.000 0.978 13 S CB 0.193 63.263 63.200 -0.217 0.000 1.041 13 S HN 0.343 nan 8.310 nan 0.000 0.485 14 F N 2.161 122.081 119.950 -0.050 0.000 2.925 14 F HA 0.461 4.988 4.527 0.001 0.000 0.302 14 F C 0.550 176.300 175.800 -0.084 0.000 1.189 14 F CA -0.507 57.461 58.000 -0.053 0.000 1.346 14 F CB 0.576 39.547 39.000 -0.048 0.000 0.954 14 F HN 0.533 nan 8.300 nan 0.000 0.506 15 E N 0.646 120.863 120.200 0.029 0.000 2.199 15 E HA 0.393 4.744 4.350 0.001 0.000 0.265 15 E C -0.824 175.844 176.600 0.114 0.000 0.882 15 E CA -0.645 55.756 56.400 0.002 0.000 0.759 15 E CB 0.817 30.519 29.700 0.005 0.000 1.148 15 E HN -0.085 nan 8.360 nan 0.000 0.412 16 F N 2.308 122.283 119.950 0.042 0.000 2.529 16 F HA 0.155 4.682 4.527 0.001 0.000 0.365 16 F C 1.178 176.969 175.800 -0.014 0.000 1.102 16 F CA -0.475 57.543 58.000 0.030 0.000 1.271 16 F CB 0.391 39.451 39.000 0.100 0.000 1.120 16 F HN 0.329 nan 8.300 nan 0.000 0.579 17 T N 4.373 119.010 114.554 0.139 0.000 2.939 17 T HA -0.069 4.282 4.350 0.001 0.000 0.312 17 T C 1.452 176.172 174.700 0.034 0.000 1.064 17 T CA -0.181 61.940 62.100 0.036 0.000 1.136 17 T CB 0.470 69.323 68.868 -0.024 0.000 1.035 17 T HN 0.443 nan 8.240 nan 0.000 0.538 18 E N 2.393 122.590 120.200 -0.005 0.000 2.038 18 E HA -0.207 4.143 4.350 0.001 0.000 0.195 18 E C 2.169 178.708 176.600 -0.102 0.000 1.000 18 E CA 1.303 57.688 56.400 -0.025 0.000 0.803 18 E CB -0.343 29.337 29.700 -0.034 0.000 0.750 18 E HN 0.722 nan 8.360 nan 0.000 0.448 19 Q N 1.149 120.842 119.800 -0.179 0.000 2.182 19 Q HA -0.263 4.077 4.340 0.001 0.000 0.213 19 Q C 1.971 177.626 176.000 -0.575 0.000 1.000 19 Q CA 2.376 57.941 55.803 -0.397 0.000 0.889 19 Q CB -0.228 28.314 28.738 -0.326 0.000 0.932 19 Q HN 0.370 nan 8.270 nan 0.000 0.415 20 Q N -0.816 118.838 119.800 -0.244 0.000 2.245 20 Q HA -0.063 4.277 4.340 0.001 0.000 0.201 20 Q C 1.977 177.958 176.000 -0.031 0.000 0.955 20 Q CA 1.099 56.840 55.803 -0.103 0.000 0.870 20 Q CB 0.055 28.715 28.738 -0.130 0.000 0.945 20 Q HN 0.361 nan 8.270 nan 0.000 0.461 21 K N 0.543 120.973 120.400 0.051 0.000 2.097 21 K HA -0.144 4.176 4.320 0.001 0.000 0.205 21 K C 2.375 179.002 176.600 0.045 0.000 1.050 21 K CA 1.363 57.739 56.287 0.149 0.000 0.938 21 K CB -0.049 32.539 32.500 0.147 0.000 0.718 21 K HN 0.278 nan 8.250 nan 0.000 0.442 22 E N 1.183 121.332 120.200 -0.085 0.000 2.031 22 E HA -0.187 4.164 4.350 0.001 0.000 0.193 22 E C 1.737 178.309 176.600 -0.047 0.000 0.994 22 E CA 1.522 57.844 56.400 -0.130 0.000 0.800 22 E CB -0.951 28.588 29.700 -0.269 0.000 0.752 22 E HN 0.218 nan 8.360 nan 0.000 0.447 23 F N 1.038 120.981 119.950 -0.011 0.000 2.161 23 F HA -0.084 4.444 4.527 0.001 0.000 0.300 23 F C 2.724 178.521 175.800 -0.006 0.000 1.089 23 F CA 1.373 59.358 58.000 -0.026 0.000 1.282 23 F CB -0.820 38.148 39.000 -0.053 0.000 1.010 23 F HN 0.371 nan 8.300 nan 0.000 0.485 24 Q N 0.364 120.286 119.800 0.204 0.000 2.084 24 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 24 Q C 2.302 178.380 176.000 0.130 0.000 0.978 24 Q CA 1.725 57.624 55.803 0.160 0.000 0.844 24 Q CB -0.268 28.590 28.738 0.200 0.000 0.898 24 Q HN 0.313 nan 8.270 nan 0.000 0.426 25 A N 0.087 122.973 122.820 0.110 0.000 1.930 25 A HA -0.155 4.166 4.320 0.001 0.000 0.217 25 A C 2.218 179.856 177.584 0.090 0.000 1.175 25 A CA 1.795 53.883 52.037 0.084 0.000 0.627 25 A CB -1.002 18.035 19.000 0.062 0.000 0.815 25 A HN 0.520 nan 8.150 nan 0.000 0.443 26 T N 0.582 115.195 114.554 0.099 0.000 2.569 26 T HA -0.102 4.249 4.350 0.001 0.000 0.263 26 T C 2.285 177.062 174.700 0.127 0.000 1.074 26 T CA 2.054 64.213 62.100 0.099 0.000 1.176 26 T CB -0.731 68.194 68.868 0.096 0.000 0.863 26 T HN 0.628 nan 8.240 nan 0.000 0.410 27 A N 1.421 124.316 122.820 0.124 0.000 1.948 27 A HA -0.206 4.114 4.320 0.001 0.000 0.220 27 A C 2.293 179.993 177.584 0.192 0.000 1.177 27 A CA 2.227 54.360 52.037 0.160 0.000 0.636 27 A CB -0.672 18.394 19.000 0.110 0.000 0.815 27 A HN 0.475 nan 8.150 nan 0.000 0.449 28 R N -0.398 120.180 120.500 0.129 0.000 2.090 28 R HA -0.083 4.258 4.340 0.001 0.000 0.228 28 R C 2.268 178.624 176.300 0.095 0.000 1.110 28 R CA 1.562 57.712 56.100 0.084 0.000 0.973 28 R CB -0.230 30.092 30.300 0.037 0.000 0.869 28 R HN 0.554 nan 8.270 nan 0.000 0.440 29 K N -0.118 120.353 120.400 0.119 0.000 1.985 29 K HA -0.195 4.125 4.320 0.001 0.000 0.210 29 K C 1.929 178.634 176.600 0.174 0.000 1.047 29 K CA 1.634 57.994 56.287 0.121 0.000 0.932 29 K CB -0.370 32.197 32.500 0.112 0.000 0.716 29 K HN 0.105 nan 8.250 nan 0.000 0.439 30 F N 1.677 121.650 119.950 0.039 0.000 2.043 30 F HA -0.273 4.255 4.527 0.001 0.000 0.297 30 F C 2.105 177.936 175.800 0.052 0.000 1.118 30 F CA 1.947 59.972 58.000 0.042 0.000 1.202 30 F CB -0.874 38.148 39.000 0.036 0.000 0.965 30 F HN 0.157 nan 8.300 nan 0.000 0.482 31 A N 0.144 122.980 122.820 0.028 0.000 1.940 31 A HA -0.207 4.114 4.320 0.001 0.000 0.219 31 A C 2.356 179.912 177.584 -0.047 0.000 1.176 31 A CA 1.957 53.938 52.037 -0.094 0.000 0.631 31 A CB -0.668 18.382 19.000 0.083 0.000 0.814 31 A HN 0.531 nan 8.150 nan 0.000 0.446 32 R N -1.222 119.290 120.500 0.020 0.000 2.173 32 R HA 0.058 4.398 4.340 0.001 0.000 0.208 32 R C 1.772 178.083 176.300 0.017 0.000 1.035 32 R CA 1.153 57.280 56.100 0.045 0.000 1.004 32 R CB -0.014 30.320 30.300 0.056 0.000 0.917 32 R HN 0.634 nan 8.270 nan 0.000 0.462 33 E N -0.237 119.965 120.200 0.004 0.000 2.307 33 E HA -0.023 4.327 4.350 0.001 0.000 0.195 33 E C 1.286 177.872 176.600 -0.023 0.000 0.975 33 E CA 0.453 56.858 56.400 0.009 0.000 0.878 33 E CB 0.574 30.300 29.700 0.043 0.000 0.845 33 E HN 0.294 nan 8.360 nan 0.000 0.488 34 E N 0.135 120.273 120.200 -0.104 0.000 2.290 34 E HA 0.098 4.449 4.350 0.001 0.000 0.199 34 E C 2.068 178.535 176.600 -0.222 0.000 0.912 34 E CA 0.158 56.471 56.400 -0.145 0.000 0.924 34 E CB 0.487 30.096 29.700 -0.152 0.000 0.901 34 E HN 0.176 nan 8.360 nan 0.000 0.487 35 I N 1.595 121.953 120.570 -0.354 0.000 2.270 35 I HA -0.149 4.021 4.170 0.001 0.000 0.239 35 I C 2.564 178.621 176.117 -0.100 0.000 1.080 35 I CA 0.734 61.873 61.300 -0.268 0.000 1.383 35 I CB -0.158 37.644 38.000 -0.331 0.000 1.097 35 I HN 0.002 nan 8.210 nan 0.000 0.420 36 I N 1.387 121.912 120.570 -0.074 0.000 2.113 36 I HA -0.257 3.914 4.170 0.001 0.000 0.242 36 I C -0.323 175.781 176.117 -0.021 0.000 1.064 36 I CA 1.919 63.203 61.300 -0.027 0.000 1.320 36 I CB -1.995 36.010 38.000 0.009 0.000 1.028 36 I HN 0.182 nan 8.210 nan 0.000 0.406 37 P HA -0.149 nan 4.420 nan 0.000 0.217 37 P C 1.524 178.810 177.300 -0.023 0.000 1.148 37 P CA 1.352 64.440 63.100 -0.020 0.000 0.828 37 P CB -0.097 31.594 31.700 -0.015 0.000 0.783 38 V N -5.156 114.756 119.914 -0.005 0.000 3.621 38 V HA 0.417 4.537 4.120 0.001 0.000 0.285 38 V C 1.855 177.983 176.094 0.056 0.000 1.346 38 V CA 0.759 63.061 62.300 0.004 0.000 1.104 38 V CB -0.951 30.907 31.823 0.057 0.000 0.913 38 V HN -0.040 nan 8.190 nan 0.000 0.432 39 A N 1.069 123.922 122.820 0.055 0.000 1.929 39 A HA 0.273 4.593 4.320 0.001 0.000 0.216 39 A C 2.422 180.040 177.584 0.057 0.000 1.176 39 A CA 1.710 53.801 52.037 0.090 0.000 0.628 39 A CB -0.714 18.303 19.000 0.029 0.000 0.816 39 A HN 0.914 nan 8.150 nan 0.000 0.444 40 A N -0.305 122.515 122.820 0.001 0.000 1.902 40 A HA -0.163 4.157 4.320 0.001 0.000 0.217 40 A C 1.984 179.547 177.584 -0.035 0.000 1.181 40 A CA 1.838 53.862 52.037 -0.022 0.000 0.623 40 A CB -0.433 18.541 19.000 -0.044 0.000 0.818 40 A HN 0.401 nan 8.150 nan 0.000 0.443 41 E N -0.531 119.621 120.200 -0.079 0.000 2.023 41 E HA -0.203 4.148 4.350 0.001 0.000 0.196 41 E C 1.835 178.364 176.600 -0.119 0.000 1.003 41 E CA 1.522 57.833 56.400 -0.149 0.000 0.809 41 E CB -0.598 28.934 29.700 -0.280 0.000 0.755 41 E HN 0.742 nan 8.360 nan 0.000 0.449 42 Y N 0.948 121.235 120.300 -0.023 0.000 2.207 42 Y HA -0.204 4.347 4.550 0.001 0.000 0.287 42 Y C 2.274 178.169 175.900 -0.007 0.000 1.156 42 Y CA 1.616 59.709 58.100 -0.013 0.000 1.182 42 Y CB -0.579 37.870 38.460 -0.018 0.000 0.979 42 Y HN 0.171 nan 8.280 nan 0.000 0.521 43 D N -0.121 120.355 120.400 0.126 0.000 2.178 43 D HA -0.153 4.488 4.640 0.001 0.000 0.201 43 D C 1.829 178.146 176.300 0.027 0.000 0.980 43 D CA 1.346 55.381 54.000 0.059 0.000 0.842 43 D CB -0.030 40.786 40.800 0.026 0.000 0.948 43 D HN 0.181 nan 8.370 nan 0.000 0.472 44 K N -1.183 119.221 120.400 0.007 0.000 2.148 44 K HA -0.044 4.277 4.320 0.001 0.000 0.204 44 K C 1.837 178.436 176.600 -0.001 0.000 1.050 44 K CA 1.595 57.875 56.287 -0.013 0.000 0.942 44 K CB 0.129 32.608 32.500 -0.036 0.000 0.724 44 K HN 0.353 nan 8.250 nan 0.000 0.446 45 T N -4.882 109.683 114.554 0.018 0.000 2.978 45 T HA 0.205 4.555 4.350 0.001 0.000 0.248 45 T C 1.379 176.117 174.700 0.064 0.000 1.018 45 T CA 0.397 62.514 62.100 0.028 0.000 1.026 45 T CB 0.841 69.714 68.868 0.009 0.000 1.032 45 T HN 0.235 nan 8.240 nan 0.000 0.485 46 G N 1.552 110.414 108.800 0.102 0.000 2.159 46 G HA2 -0.247 3.714 3.960 0.001 0.000 0.256 46 G HA3 -0.247 3.714 3.960 0.001 0.000 0.256 46 G C -0.176 174.829 174.900 0.176 0.000 0.977 46 G CA 0.164 45.337 45.100 0.121 0.000 0.652 46 G HN 0.706 nan 8.290 nan 0.000 0.531 47 E N -0.129 120.214 120.200 0.238 0.000 2.415 47 E HA 0.199 4.549 4.350 0.001 0.000 0.263 47 E C -0.063 176.717 176.600 0.300 0.000 0.995 47 E CA -0.654 55.918 56.400 0.286 0.000 0.915 47 E CB 0.251 30.142 29.700 0.319 0.000 0.951 47 E HN 0.268 nan 8.360 nan 0.000 0.449 48 Y N 6.711 127.050 120.300 0.066 0.000 2.544 48 Y HA 0.082 4.632 4.550 0.001 0.000 0.330 48 Y C -1.831 173.983 175.900 -0.143 0.000 1.136 48 Y CA -2.340 55.737 58.100 -0.038 0.000 1.417 48 Y CB 0.748 39.198 38.460 -0.016 0.000 1.229 48 Y HN 0.322 nan 8.280 nan 0.000 0.532 49 P HA 0.045 nan 4.420 nan 0.000 0.225 49 P C 0.626 177.559 177.300 -0.611 0.000 1.813 49 P CA 0.232 62.704 63.100 -1.047 0.000 1.013 49 P CB 0.218 31.196 31.700 -1.202 0.000 1.961 50 V N 2.839 122.541 119.914 -0.354 0.000 2.287 50 V HA -0.169 3.952 4.120 0.001 0.000 0.248 50 V C -0.292 175.747 176.094 -0.091 0.000 1.053 50 V CA 2.345 64.523 62.300 -0.203 0.000 1.027 50 V CB -2.052 29.739 31.823 -0.053 0.000 0.646 50 V HN 0.336 nan 8.190 nan 0.000 0.447 51 P HA -0.130 nan 4.420 nan 0.000 0.215 51 P C 1.825 179.169 177.300 0.073 0.000 1.153 51 P CA 1.422 64.553 63.100 0.052 0.000 0.853 51 P CB -0.045 31.718 31.700 0.105 0.000 0.788 52 L N -1.723 119.527 121.223 0.045 0.000 2.072 52 L HA -0.106 4.235 4.340 0.001 0.000 0.205 52 L C 2.400 179.381 176.870 0.185 0.000 1.079 52 L CA 1.134 56.080 54.840 0.176 0.000 0.752 52 L CB -0.826 41.279 42.059 0.076 0.000 0.906 52 L HN -0.105 nan 8.230 nan 0.000 0.436 53 I N -0.128 120.444 120.570 0.004 0.000 2.179 53 I HA -0.316 3.854 4.170 0.001 0.000 0.242 53 I C 2.853 178.999 176.117 0.049 0.000 1.088 53 I CA 1.386 62.684 61.300 -0.004 0.000 1.357 53 I CB -0.369 37.557 38.000 -0.124 0.000 1.051 53 I HN 0.231 nan 8.210 nan 0.000 0.409 54 R N 1.278 121.798 120.500 0.034 0.000 2.103 54 R HA -0.261 4.079 4.340 0.001 0.000 0.242 54 R C 2.431 178.823 176.300 0.154 0.000 1.142 54 R CA 1.992 58.143 56.100 0.085 0.000 0.960 54 R CB -0.262 30.064 30.300 0.044 0.000 0.858 54 R HN 0.137 nan 8.270 nan 0.000 0.439 55 R N 0.367 120.929 120.500 0.103 0.000 2.075 55 R HA 0.019 4.360 4.340 0.001 0.000 0.232 55 R C 2.122 178.308 176.300 -0.190 0.000 1.126 55 R CA 1.710 57.834 56.100 0.041 0.000 0.963 55 R CB -0.646 29.754 30.300 0.167 0.000 0.858 55 R HN 0.361 nan 8.270 nan 0.000 0.435 56 A N -0.014 122.638 122.820 -0.281 0.000 1.892 56 A HA -0.224 4.096 4.320 0.001 0.000 0.218 56 A C 2.062 179.552 177.584 -0.157 0.000 1.188 56 A CA 1.623 53.396 52.037 -0.439 0.000 0.631 56 A CB -1.309 17.577 19.000 -0.189 0.000 0.822 56 A HN 0.704 nan 8.150 nan 0.000 0.447 57 W N 0.593 121.796 121.300 -0.162 0.000 2.311 57 W HA -0.259 4.402 4.660 0.001 0.000 0.326 57 W C 2.151 178.608 176.519 -0.104 0.000 1.239 57 W CA 2.363 59.646 57.345 -0.104 0.000 1.258 57 W CB -0.673 28.751 29.460 -0.060 0.000 1.165 57 W HN 0.534 nan 8.180 nan 0.000 0.466 58 E N -0.038 120.184 120.200 0.037 0.000 2.113 58 E HA -0.330 4.021 4.350 0.001 0.000 0.210 58 E C 2.187 178.644 176.600 -0.238 0.000 1.040 58 E CA 2.480 58.791 56.400 -0.149 0.000 0.847 58 E CB -0.844 28.891 29.700 0.059 0.000 0.755 58 E HN 0.411 nan 8.360 nan 0.000 0.459 59 L N -0.700 120.393 121.223 -0.216 0.000 2.549 59 L HA -0.042 4.299 4.340 0.001 0.000 0.229 59 L C 1.503 178.244 176.870 -0.215 0.000 1.158 59 L CA 0.769 55.478 54.840 -0.219 0.000 0.842 59 L CB -0.239 41.635 42.059 -0.309 0.000 0.952 59 L HN 0.662 nan 8.230 nan 0.000 0.452 60 G N 0.581 109.220 108.800 -0.269 0.000 2.157 60 G HA2 -0.281 3.680 3.960 0.001 0.000 0.248 60 G HA3 -0.281 3.680 3.960 0.001 0.000 0.248 60 G C 0.403 175.161 174.900 -0.237 0.000 0.979 60 G CA 0.361 45.305 45.100 -0.259 0.000 0.650 60 G HN 0.360 nan 8.290 nan 0.000 0.529 61 L N -1.966 119.123 121.223 -0.223 0.000 2.984 61 L HA 0.882 5.222 4.340 0.001 0.000 0.246 61 L C 0.279 177.062 176.870 -0.145 0.000 1.268 61 L CA -0.406 54.311 54.840 -0.205 0.000 1.054 61 L CB 0.278 42.230 42.059 -0.180 0.000 1.393 61 L HN 0.281 nan 8.230 nan 0.000 0.532 62 M N 0.204 119.734 119.600 -0.116 0.000 2.618 62 M HA 0.451 4.931 4.480 0.001 0.000 0.281 62 M C -0.554 175.741 176.300 -0.007 0.000 1.267 62 M CA -0.458 54.828 55.300 -0.023 0.000 0.845 62 M CB 1.806 34.451 32.600 0.074 0.000 1.732 62 M HN 0.275 nan 8.290 nan 0.000 0.461 63 N N 0.753 119.481 118.700 0.048 0.000 2.701 63 N HA -0.178 4.563 4.740 0.001 0.000 0.250 63 N C 0.520 176.032 175.510 0.004 0.000 1.046 63 N CA 1.320 54.410 53.050 0.067 0.000 0.733 63 N CB -1.626 36.939 38.487 0.131 0.000 0.973 63 N HN 0.917 nan 8.380 nan 0.000 0.541 64 T N -4.091 110.407 114.554 -0.094 0.000 3.035 64 T HA -0.085 4.266 4.350 0.001 0.000 0.268 64 T C 1.250 175.833 174.700 -0.194 0.000 1.109 64 T CA 0.844 62.821 62.100 -0.206 0.000 1.119 64 T CB -0.069 68.588 68.868 -0.352 0.000 0.900 64 T HN 0.446 nan 8.240 nan 0.000 0.503 65 H N 0.405 119.455 119.070 -0.033 0.000 2.551 65 H HA 0.354 4.911 4.556 0.001 0.000 0.266 65 H C 0.833 176.163 175.328 0.004 0.000 0.964 65 H CA -0.166 55.872 56.048 -0.017 0.000 1.180 65 H CB 0.038 29.795 29.762 -0.008 0.000 1.408 65 H HN 0.401 nan 8.280 nan 0.000 0.563 66 I N 4.112 124.758 120.570 0.128 0.000 2.741 66 I HA -0.045 4.126 4.170 0.001 0.000 0.288 66 I C -1.972 174.186 176.117 0.067 0.000 1.192 66 I CA -1.433 59.929 61.300 0.105 0.000 1.426 66 I CB 0.584 38.646 38.000 0.103 0.000 1.367 66 I HN -0.124 nan 8.210 nan 0.000 0.563 67 P HA 0.060 nan 4.420 nan 0.000 0.272 67 P C 0.418 177.737 177.300 0.031 0.000 1.223 67 P CA -0.228 62.896 63.100 0.041 0.000 0.784 67 P CB 0.586 32.308 31.700 0.037 0.000 0.923 68 E N 1.885 122.097 120.200 0.020 0.000 2.086 68 E HA -0.266 4.084 4.350 0.001 0.000 0.200 68 E C 1.343 177.953 176.600 0.017 0.000 1.012 68 E CA 1.503 57.911 56.400 0.014 0.000 0.812 68 E CB -0.360 29.346 29.700 0.010 0.000 0.743 68 E HN 0.611 nan 8.360 nan 0.000 0.453 69 N N 0.382 119.092 118.700 0.017 0.000 2.609 69 N HA -0.098 4.642 4.740 0.001 0.000 0.190 69 N C 0.896 176.419 175.510 0.022 0.000 1.157 69 N CA 0.596 53.655 53.050 0.016 0.000 0.918 69 N CB -0.077 38.417 38.487 0.012 0.000 0.978 69 N HN 0.138 nan 8.380 nan 0.000 0.448 70 C N -0.707 118.612 119.300 0.032 0.000 3.104 70 C HA 0.482 4.943 4.460 0.001 0.000 0.284 70 C C 1.558 176.576 174.990 0.047 0.000 1.326 70 C CA -0.018 59.026 59.018 0.042 0.000 1.725 70 C CB -0.681 27.095 27.740 0.060 0.000 2.156 70 C HN 0.641 nan 8.230 nan 0.000 0.638 71 G N 0.830 109.650 108.800 0.033 0.000 2.130 71 G HA2 0.011 3.971 3.960 0.001 0.000 0.216 71 G HA3 0.011 3.971 3.960 0.001 0.000 0.216 71 G C 0.223 175.134 174.900 0.018 0.000 0.999 71 G CA 0.053 45.169 45.100 0.026 0.000 0.686 71 G HN 0.792 nan 8.290 nan 0.000 0.515 72 G N -1.382 107.429 108.800 0.019 0.000 2.820 72 G HA2 0.667 4.627 3.960 0.001 0.000 0.291 72 G HA3 0.667 4.627 3.960 0.001 0.000 0.291 72 G C 1.025 175.916 174.900 -0.015 0.000 1.323 72 G CA -0.588 44.511 45.100 -0.001 0.000 1.055 72 G HN 0.488 nan 8.290 nan 0.000 0.520 73 L N 0.435 121.635 121.223 -0.038 0.000 2.492 73 L HA 0.195 4.535 4.340 0.001 0.000 0.223 73 L C 1.961 178.819 176.870 -0.020 0.000 1.132 73 L CA 0.568 55.387 54.840 -0.036 0.000 0.850 73 L CB -0.442 41.573 42.059 -0.074 0.000 0.966 73 L HN 0.828 nan 8.230 nan 0.000 0.454 74 G N 1.667 110.458 108.800 -0.014 0.000 2.395 74 G HA2 -0.263 3.698 3.960 0.001 0.000 0.300 74 G HA3 -0.263 3.698 3.960 0.001 0.000 0.300 74 G C 0.011 174.901 174.900 -0.016 0.000 0.998 74 G CA -0.102 44.999 45.100 0.003 0.000 1.046 74 G HN 0.070 nan 8.290 nan 0.000 0.513 75 L N -0.010 121.165 121.223 -0.081 0.000 2.472 75 L HA 0.647 4.988 4.340 0.001 0.000 0.260 75 L C 1.513 178.328 176.870 -0.093 0.000 1.209 75 L CA 0.621 55.388 54.840 -0.122 0.000 0.817 75 L CB 0.311 42.199 42.059 -0.285 0.000 1.106 75 L HN 0.317 nan 8.230 nan 0.000 0.479 76 G N -0.036 108.738 108.800 -0.044 0.000 2.537 76 G HA2 0.380 4.340 3.960 0.001 0.000 0.297 76 G HA3 0.380 4.340 3.960 0.001 0.000 0.297 76 G C 0.646 175.572 174.900 0.043 0.000 1.310 76 G CA 0.031 45.151 45.100 0.034 0.000 1.027 76 G HN 0.612 nan 8.290 nan 0.000 0.505 77 T N -0.268 114.380 114.554 0.158 0.000 2.812 77 T HA -0.098 4.253 4.350 0.001 0.000 0.264 77 T C 1.926 176.723 174.700 0.162 0.000 1.042 77 T CA 1.171 63.392 62.100 0.201 0.000 1.140 77 T CB -0.314 68.675 68.868 0.201 0.000 0.870 77 T HN 0.341 nan 8.240 nan 0.000 0.445 78 F N 2.208 122.199 119.950 0.069 0.000 2.171 78 F HA -0.148 4.380 4.527 0.001 0.000 0.300 78 F C 2.041 177.850 175.800 0.015 0.000 1.090 78 F CA 1.260 59.313 58.000 0.088 0.000 1.293 78 F CB -0.054 39.003 39.000 0.094 0.000 1.013 78 F HN 0.126 nan 8.300 nan 0.000 0.486 79 D N 0.281 120.804 120.400 0.204 0.000 2.144 79 D HA -0.136 4.504 4.640 0.001 0.000 0.200 79 D C 2.356 178.589 176.300 -0.111 0.000 0.978 79 D CA 1.289 55.319 54.000 0.049 0.000 0.833 79 D CB -0.559 40.214 40.800 -0.045 0.000 0.961 79 D HN 0.386 nan 8.370 nan 0.000 0.470 80 A N 0.655 123.383 122.820 -0.154 0.000 1.972 80 A HA -0.164 4.156 4.320 0.001 0.000 0.219 80 A C 2.507 180.013 177.584 -0.131 0.000 1.169 80 A CA 1.083 53.004 52.037 -0.194 0.000 0.635 80 A CB -0.748 18.119 19.000 -0.223 0.000 0.810 80 A HN 0.317 nan 8.150 nan 0.000 0.446 81 C N -1.176 118.054 119.300 -0.117 0.000 2.500 81 C HA 0.041 4.501 4.460 0.001 0.000 0.279 81 C C 2.463 177.360 174.990 -0.154 0.000 1.288 81 C CA 0.609 59.509 59.018 -0.196 0.000 1.710 81 C CB -1.152 26.491 27.740 -0.162 0.000 2.052 81 C HN 0.672 nan 8.230 nan 0.000 0.488 82 L N 1.167 122.327 121.223 -0.104 0.000 2.034 82 L HA -0.226 4.114 4.340 0.001 0.000 0.217 82 L C 2.146 179.008 176.870 -0.013 0.000 1.077 82 L CA 2.299 57.106 54.840 -0.054 0.000 0.769 82 L CB -0.823 41.161 42.059 -0.125 0.000 0.890 82 L HN 0.393 nan 8.230 nan 0.000 0.435 83 I N -1.133 119.407 120.570 -0.051 0.000 2.277 83 I HA -0.236 3.935 4.170 0.001 0.000 0.243 83 I C 2.593 178.702 176.117 -0.013 0.000 1.094 83 I CA 0.944 62.226 61.300 -0.030 0.000 1.393 83 I CB -0.237 37.705 38.000 -0.097 0.000 1.078 83 I HN 0.177 nan 8.210 nan 0.000 0.417 84 S N 0.244 115.911 115.700 -0.056 0.000 2.374 84 S HA -0.299 4.172 4.470 0.001 0.000 0.227 84 S C 1.962 176.546 174.600 -0.028 0.000 1.037 84 S CA 1.867 60.039 58.200 -0.048 0.000 1.024 84 S CB -0.313 62.823 63.200 -0.106 0.000 0.861 84 S HN 0.454 nan 8.310 nan 0.000 0.456 85 E N 0.481 120.648 120.200 -0.054 0.000 2.077 85 E HA -0.176 4.174 4.350 0.001 0.000 0.193 85 E C 1.876 178.522 176.600 0.077 0.000 0.989 85 E CA 1.090 57.486 56.400 -0.008 0.000 0.800 85 E CB 0.010 29.728 29.700 0.030 0.000 0.746 85 E HN 0.431 nan 8.360 nan 0.000 0.452 86 E N 0.691 120.937 120.200 0.077 0.000 2.077 86 E HA -0.187 4.164 4.350 0.001 0.000 0.193 86 E C 2.366 179.051 176.600 0.142 0.000 0.989 86 E CA 0.871 57.330 56.400 0.099 0.000 0.800 86 E CB -0.310 29.442 29.700 0.087 0.000 0.746 86 E HN 0.426 nan 8.360 nan 0.000 0.452 87 L N 0.394 121.695 121.223 0.130 0.000 2.201 87 L HA -0.034 4.307 4.340 0.001 0.000 0.212 87 L C 2.454 179.393 176.870 0.114 0.000 1.105 87 L CA 0.908 55.833 54.840 0.141 0.000 0.775 87 L CB -0.489 41.661 42.059 0.152 0.000 0.913 87 L HN 0.044 nan 8.230 nan 0.000 0.440 88 A N -0.970 121.915 122.820 0.109 0.000 2.067 88 A HA -0.198 4.123 4.320 0.001 0.000 0.217 88 A C 2.126 179.772 177.584 0.104 0.000 1.156 88 A CA 0.520 52.613 52.037 0.093 0.000 0.683 88 A CB -0.592 18.446 19.000 0.064 0.000 0.808 88 A HN 0.458 nan 8.150 nan 0.000 0.455 89 Y N 0.711 121.020 120.300 0.016 0.000 2.293 89 Y HA -0.037 4.513 4.550 0.001 0.000 0.291 89 Y C 2.226 178.131 175.900 0.009 0.000 1.137 89 Y CA 1.274 59.384 58.100 0.016 0.000 1.202 89 Y CB -0.297 38.178 38.460 0.026 0.000 0.990 89 Y HN 0.255 nan 8.280 nan 0.000 0.537 90 G N -1.127 107.764 108.800 0.152 0.000 2.404 90 G HA2 -0.074 3.886 3.960 0.001 0.000 0.213 90 G HA3 -0.074 3.886 3.960 0.001 0.000 0.213 90 G C -0.382 174.508 174.900 -0.018 0.000 1.189 90 G CA 0.827 45.956 45.100 0.049 0.000 0.796 90 G HN 0.399 nan 8.290 nan 0.000 0.532 91 C N -0.516 118.786 119.300 0.005 0.000 3.254 91 C HA 0.489 4.949 4.460 0.001 0.000 0.405 91 C C 1.182 176.195 174.990 0.038 0.000 1.027 91 C CA 0.156 59.177 59.018 0.005 0.000 1.192 91 C CB 0.816 28.553 27.740 -0.006 0.000 1.567 91 C HN 0.472 nan 8.230 nan 0.000 0.582 92 T N 1.194 115.782 114.554 0.057 0.000 3.065 92 T HA 0.183 4.534 4.350 0.001 0.000 0.252 92 T C 1.669 176.409 174.700 0.065 0.000 1.099 92 T CA 1.132 63.293 62.100 0.102 0.000 1.063 92 T CB 0.121 69.107 68.868 0.197 0.000 0.948 92 T HN 1.146 nan 8.240 nan 0.000 0.506 93 G N 2.191 111.009 108.800 0.031 0.000 2.480 93 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 93 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 93 G C 1.519 176.429 174.900 0.018 0.000 1.200 93 G CA 1.151 46.263 45.100 0.020 0.000 0.782 93 G HN 0.431 nan 8.290 nan 0.000 0.554 94 V N 0.836 120.742 119.914 -0.013 0.000 2.255 94 V HA -0.265 3.856 4.120 0.001 0.000 0.247 94 V C 2.821 178.935 176.094 0.033 0.000 1.051 94 V CA 2.250 64.532 62.300 -0.031 0.000 1.018 94 V CB -0.693 31.100 31.823 -0.051 0.000 0.641 94 V HN 0.410 nan 8.190 nan 0.000 0.445 95 Q N -0.036 119.801 119.800 0.062 0.000 2.135 95 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 95 Q C 2.228 178.282 176.000 0.091 0.000 0.981 95 Q CA 2.495 58.349 55.803 0.086 0.000 0.856 95 Q CB -0.431 28.365 28.738 0.097 0.000 0.902 95 Q HN 0.671 nan 8.270 nan 0.000 0.425 96 T N 0.671 115.285 114.554 0.100 0.000 2.821 96 T HA -0.023 4.328 4.350 0.001 0.000 0.267 96 T C 1.729 176.494 174.700 0.108 0.000 1.046 96 T CA 1.185 63.355 62.100 0.117 0.000 1.139 96 T CB -0.233 68.710 68.868 0.125 0.000 0.871 96 T HN 0.455 nan 8.240 nan 0.000 0.454 97 A N 1.883 124.763 122.820 0.101 0.000 1.898 97 A HA -0.034 4.287 4.320 0.001 0.000 0.216 97 A C 2.209 179.848 177.584 0.092 0.000 1.181 97 A CA 1.057 53.171 52.037 0.128 0.000 0.620 97 A CB -0.610 18.473 19.000 0.139 0.000 0.819 97 A HN 0.454 nan 8.150 nan 0.000 0.442 98 I N -0.163 120.447 120.570 0.067 0.000 2.163 98 I HA -0.221 3.950 4.170 0.001 0.000 0.243 98 I C 2.341 178.492 176.117 0.056 0.000 1.085 98 I CA 1.617 62.954 61.300 0.060 0.000 1.347 98 I CB -1.557 36.481 38.000 0.063 0.000 1.044 98 I HN 0.259 nan 8.210 nan 0.000 0.408 99 E N 1.344 121.578 120.200 0.058 0.000 2.077 99 E HA -0.111 4.239 4.350 0.001 0.000 0.193 99 E C 2.354 178.976 176.600 0.037 0.000 0.989 99 E CA 1.252 57.678 56.400 0.044 0.000 0.800 99 E CB -0.891 28.831 29.700 0.037 0.000 0.746 99 E HN 0.529 nan 8.360 nan 0.000 0.452 100 G N 1.351 110.183 108.800 0.053 0.000 2.547 100 G HA2 -0.399 3.562 3.960 0.001 0.000 0.221 100 G HA3 -0.399 3.562 3.960 0.001 0.000 0.221 100 G C 1.635 176.553 174.900 0.030 0.000 1.140 100 G CA 1.425 46.559 45.100 0.057 0.000 0.760 100 G HN 0.261 nan 8.290 nan 0.000 0.583 101 N N 0.648 119.362 118.700 0.022 0.000 2.018 101 N HA -0.115 4.626 4.740 0.001 0.000 0.196 101 N C 2.573 178.093 175.510 0.017 0.000 1.043 101 N CA 1.664 54.711 53.050 -0.004 0.000 0.856 101 N CB -0.490 38.008 38.487 0.019 0.000 1.042 101 N HN 0.255 nan 8.380 nan 0.000 0.423 102 S N 0.171 115.902 115.700 0.051 0.000 2.402 102 S HA -0.089 4.382 4.470 0.001 0.000 0.233 102 S C 1.906 176.510 174.600 0.007 0.000 1.030 102 S CA 0.615 58.862 58.200 0.077 0.000 1.003 102 S CB -0.249 63.033 63.200 0.137 0.000 0.813 102 S HN 0.295 nan 8.310 nan 0.000 0.477 103 L N 0.687 121.900 121.223 -0.017 0.000 2.095 103 L HA -0.007 4.334 4.340 0.001 0.000 0.204 103 L C 2.522 179.412 176.870 0.034 0.000 1.080 103 L CA 1.169 55.956 54.840 -0.088 0.000 0.759 103 L CB -0.833 41.143 42.059 -0.137 0.000 0.914 103 L HN 0.448 nan 8.230 nan 0.000 0.439 104 G N -1.235 107.638 108.800 0.122 0.000 2.408 104 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 104 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 104 G C 1.394 176.439 174.900 0.242 0.000 1.150 104 G CA 0.293 45.519 45.100 0.210 0.000 0.776 104 G HN 0.388 nan 8.290 nan 0.000 0.542 105 Q N -1.026 118.872 119.800 0.164 0.000 2.084 105 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 105 Q C 2.464 178.545 176.000 0.136 0.000 0.978 105 Q CA 1.342 57.305 55.803 0.266 0.000 0.844 105 Q CB -0.219 28.633 28.738 0.189 0.000 0.898 105 Q HN 0.403 nan 8.270 nan 0.000 0.426 106 M N 0.686 120.283 119.600 -0.005 0.000 2.149 106 M HA -0.104 4.377 4.480 0.001 0.000 0.261 106 M C -1.263 174.947 176.300 -0.149 0.000 1.064 106 M CA 1.616 56.842 55.300 -0.125 0.000 1.102 106 M CB -0.739 31.732 32.600 -0.216 0.000 1.369 106 M HN 0.008 nan 8.290 nan 0.000 0.408 107 P HA 0.003 nan 4.420 nan 0.000 0.227 107 P C 1.251 178.484 177.300 -0.113 0.000 1.161 107 P CA 0.872 63.796 63.100 -0.294 0.000 0.788 107 P CB -0.073 31.157 31.700 -0.783 0.000 0.822 108 I N -0.730 119.839 120.570 -0.001 0.000 2.277 108 I HA -0.126 4.045 4.170 0.001 0.000 0.243 108 I C 2.358 178.488 176.117 0.022 0.000 1.094 108 I CA 0.652 61.974 61.300 0.036 0.000 1.393 108 I CB -1.378 36.669 38.000 0.078 0.000 1.078 108 I HN -0.140 nan 8.210 nan 0.000 0.417 109 I N 1.469 122.056 120.570 0.028 0.000 2.044 109 I HA -0.328 3.842 4.170 0.001 0.000 0.234 109 I C 2.695 178.797 176.117 -0.026 0.000 1.031 109 I CA 2.378 63.683 61.300 0.008 0.000 1.305 109 I CB -1.199 36.798 38.000 -0.005 0.000 1.026 109 I HN 0.256 nan 8.210 nan 0.000 0.392 110 I N -0.249 120.282 120.570 -0.064 0.000 2.286 110 I HA -0.150 4.020 4.170 0.001 0.000 0.248 110 I C 2.204 178.287 176.117 -0.057 0.000 1.115 110 I CA 2.006 63.263 61.300 -0.071 0.000 1.392 110 I CB -0.389 37.547 38.000 -0.107 0.000 1.065 110 I HN 0.172 nan 8.210 nan 0.000 0.418 111 A N 0.728 123.515 122.820 -0.056 0.000 2.456 111 A HA 0.547 4.867 4.320 0.001 0.000 0.237 111 A C 1.333 178.904 177.584 -0.021 0.000 1.217 111 A CA 0.293 52.305 52.037 -0.041 0.000 0.962 111 A CB -0.458 18.511 19.000 -0.052 0.000 1.079 111 A HN 0.464 nan 8.150 nan 0.000 0.536 112 G N 0.967 109.760 108.800 -0.012 0.000 2.572 112 G HA2 0.388 4.349 3.960 0.001 0.000 0.261 112 G HA3 0.388 4.349 3.960 0.001 0.000 0.261 112 G C -0.047 174.853 174.900 0.001 0.000 1.197 112 G CA 0.002 45.101 45.100 -0.001 0.000 0.870 112 G HN 0.560 nan 8.290 nan 0.000 0.548 113 N N -1.608 117.095 118.700 0.005 0.000 2.447 113 N HA 0.395 5.136 4.740 0.001 0.000 0.271 113 N C 1.104 176.618 175.510 0.007 0.000 1.226 113 N CA 0.226 53.279 53.050 0.004 0.000 0.980 113 N CB 0.032 38.522 38.487 0.005 0.000 1.206 113 N HN 0.430 nan 8.380 nan 0.000 0.558 114 D N -0.822 119.580 120.400 0.004 0.000 2.190 114 D HA -0.211 4.429 4.640 0.001 0.000 0.200 114 D C 1.503 177.801 176.300 -0.004 0.000 0.992 114 D CA 1.826 55.827 54.000 0.002 0.000 0.854 114 D CB -0.640 40.160 40.800 0.000 0.000 0.936 114 D HN 0.734 nan 8.370 nan 0.000 0.462 115 Q N -0.982 118.814 119.800 -0.006 0.000 2.187 115 Q HA -0.081 4.259 4.340 0.001 0.000 0.199 115 Q C 2.602 178.584 176.000 -0.030 0.000 0.957 115 Q CA 1.010 56.801 55.803 -0.020 0.000 0.857 115 Q CB 0.014 28.741 28.738 -0.018 0.000 0.929 115 Q HN 0.647 nan 8.270 nan 0.000 0.453 116 Q N 0.862 120.667 119.800 0.009 0.000 1.990 116 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 116 Q C 1.971 178.001 176.000 0.050 0.000 0.980 116 Q CA 1.161 57.001 55.803 0.062 0.000 0.832 116 Q CB 0.032 28.809 28.738 0.064 0.000 0.897 116 Q HN 0.178 nan 8.270 nan 0.000 0.427 117 K N 0.451 120.870 120.400 0.032 0.000 2.034 117 K HA -0.249 4.072 4.320 0.001 0.000 0.214 117 K C 2.359 178.980 176.600 0.035 0.000 1.051 117 K CA 2.168 58.480 56.287 0.041 0.000 0.931 117 K CB -0.211 32.308 32.500 0.032 0.000 0.715 117 K HN 0.069 nan 8.250 nan 0.000 0.446 118 K N 1.305 121.707 120.400 0.003 0.000 2.057 118 K HA -0.088 4.233 4.320 0.001 0.000 0.206 118 K C 1.979 178.546 176.600 -0.055 0.000 1.050 118 K CA 1.519 57.799 56.287 -0.010 0.000 0.935 118 K CB -0.458 32.034 32.500 -0.013 0.000 0.715 118 K HN 0.246 nan 8.250 nan 0.000 0.439 119 K N -1.178 119.131 120.400 -0.151 0.000 2.057 119 K HA -0.098 4.222 4.320 0.001 0.000 0.206 119 K C 1.723 178.101 176.600 -0.371 0.000 1.050 119 K CA 1.802 57.888 56.287 -0.336 0.000 0.935 119 K CB -0.155 31.997 32.500 -0.580 0.000 0.715 119 K HN 0.512 nan 8.250 nan 0.000 0.439 120 Y N 0.086 120.317 120.300 -0.114 0.000 2.522 120 Y HA 0.129 4.680 4.550 0.001 0.000 0.277 120 Y C 1.892 177.855 175.900 0.104 0.000 1.104 120 Y CA 0.118 58.096 58.100 -0.204 0.000 1.260 120 Y CB 0.128 38.175 38.460 -0.689 0.000 1.151 120 Y HN -0.089 nan 8.280 nan 0.000 0.539 121 L N -1.169 120.199 121.223 0.242 0.000 2.044 121 L HA -0.047 4.294 4.340 0.001 0.000 0.205 121 L C 2.599 179.604 176.870 0.226 0.000 1.075 121 L CA 1.316 56.321 54.840 0.274 0.000 0.747 121 L CB -1.074 41.097 42.059 0.187 0.000 0.903 121 L HN 0.294 nan 8.230 nan 0.000 0.435 122 G N 1.112 109.997 108.800 0.141 0.000 2.469 122 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 122 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 122 G C 1.641 176.625 174.900 0.140 0.000 1.150 122 G CA 1.048 46.213 45.100 0.108 0.000 0.763 122 G HN 0.479 nan 8.290 nan 0.000 0.561 123 R N -0.244 120.349 120.500 0.155 0.000 2.241 123 R HA 0.040 4.380 4.340 0.001 0.000 0.224 123 R C 1.952 178.374 176.300 0.203 0.000 1.101 123 R CA 1.345 57.543 56.100 0.164 0.000 0.995 123 R CB -0.294 30.098 30.300 0.155 0.000 0.870 123 R HN 0.312 nan 8.270 nan 0.000 0.463 124 M N 0.286 120.041 119.600 0.258 0.000 2.506 124 M HA 0.076 4.556 4.480 0.001 0.000 0.260 124 M C 1.554 178.112 176.300 0.430 0.000 1.104 124 M CA 0.954 56.414 55.300 0.268 0.000 1.112 124 M CB -0.636 32.122 32.600 0.263 0.000 1.401 124 M HN 0.043 nan 8.290 nan 0.000 0.473 125 T N 2.138 116.897 114.554 0.341 0.000 2.788 125 T HA -0.132 4.219 4.350 0.001 0.000 0.268 125 T C 1.653 176.647 174.700 0.491 0.000 1.044 125 T CA 1.739 64.031 62.100 0.320 0.000 1.139 125 T CB -0.031 68.940 68.868 0.171 0.000 0.867 125 T HN 0.620 nan 8.240 nan 0.000 0.454 126 E N 0.338 120.780 120.200 0.403 0.000 2.452 126 E HA 0.172 4.523 4.350 0.001 0.000 0.197 126 E C 0.244 177.025 176.600 0.302 0.000 1.022 126 E CA 0.171 56.803 56.400 0.387 0.000 0.890 126 E CB 0.412 30.228 29.700 0.193 0.000 0.918 126 E HN 0.443 nan 8.360 nan 0.000 0.496 127 E N 1.374 121.585 120.200 0.018 0.000 2.356 127 E HA 0.232 4.582 4.350 0.001 0.000 0.275 127 E C -2.689 173.225 176.600 -1.143 0.000 0.904 127 E CA -2.725 53.314 56.400 -0.601 0.000 0.757 127 E CB 2.266 31.787 29.700 -0.297 0.000 1.232 127 E HN -0.106 nan 8.360 nan 0.000 0.442 128 P HA 0.027 nan 4.420 nan 0.000 0.238 128 P C -0.582 176.406 177.300 -0.521 0.000 1.729 128 P CA -0.065 62.242 63.100 -1.321 0.000 1.055 128 P CB -0.236 30.909 31.700 -0.925 0.000 1.980 129 L N 2.256 123.267 121.223 -0.354 0.000 2.453 129 L HA 0.340 4.680 4.340 0.001 0.000 0.261 129 L C 1.013 177.797 176.870 -0.144 0.000 1.179 129 L CA 0.042 54.775 54.840 -0.178 0.000 0.813 129 L CB -0.017 41.991 42.059 -0.084 0.000 1.110 129 L HN 0.189 nan 8.230 nan 0.000 0.466 130 M N 1.972 121.487 119.600 -0.140 0.000 2.472 130 M HA 0.464 4.944 4.480 0.001 0.000 0.331 130 M C -0.089 176.018 176.300 -0.323 0.000 1.170 130 M CA -0.518 54.692 55.300 -0.150 0.000 1.009 130 M CB 1.327 33.891 32.600 -0.060 0.000 1.672 130 M HN 0.793 nan 8.290 nan 0.000 0.453 131 C N -0.273 118.783 119.300 -0.408 0.000 3.108 131 C HA 1.073 5.534 4.460 0.001 0.000 0.321 131 C C -0.480 174.325 174.990 -0.308 0.000 1.357 131 C CA -0.811 57.788 59.018 -0.698 0.000 1.562 131 C CB 1.418 28.214 27.740 -1.574 0.000 2.003 131 C HN 1.065 nan 8.230 nan 0.000 0.460 132 A N -0.207 122.522 122.820 -0.151 0.000 2.498 132 A HA 0.717 5.038 4.320 0.001 0.000 0.298 132 A C -1.797 175.984 177.584 0.327 0.000 1.075 132 A CA -0.385 51.752 52.037 0.167 0.000 0.714 132 A CB 1.024 20.229 19.000 0.341 0.000 1.299 132 A HN 1.309 nan 8.150 nan 0.000 0.407 133 Y N 1.006 121.424 120.300 0.196 0.000 2.425 133 Y HA 0.415 4.966 4.550 0.001 0.000 0.347 133 Y C -0.171 175.881 175.900 0.254 0.000 0.976 133 Y CA -0.370 57.895 58.100 0.275 0.000 1.190 133 Y CB 0.896 39.473 38.460 0.195 0.000 1.136 133 Y HN 0.614 nan 8.280 nan 0.000 0.517 134 C N 7.272 126.576 119.300 0.007 0.000 2.203 134 C HA 0.351 4.812 4.460 0.001 0.000 0.413 134 C C 0.998 175.893 174.990 -0.158 0.000 1.054 134 C CA -0.358 58.621 59.018 -0.066 0.000 1.496 134 C CB -1.670 26.004 27.740 -0.111 0.000 1.573 134 C HN 0.943 nan 8.230 nan 0.000 0.498 135 V N 1.280 121.145 119.914 -0.081 0.000 2.948 135 V HA 0.085 4.206 4.120 0.001 0.000 0.234 135 V C 1.340 177.463 176.094 0.048 0.000 1.205 135 V CA 0.735 63.003 62.300 -0.053 0.000 1.234 135 V CB -0.546 31.261 31.823 -0.026 0.000 1.020 135 V HN 0.584 nan 8.190 nan 0.000 0.491 136 T N 2.918 117.551 114.554 0.132 0.000 2.934 136 T HA 0.171 4.521 4.350 0.001 0.000 0.306 136 T C -0.112 174.651 174.700 0.105 0.000 1.042 136 T CA 0.530 62.726 62.100 0.161 0.000 1.145 136 T CB 0.135 69.161 68.868 0.263 0.000 0.982 136 T HN 0.442 nan 8.240 nan 0.000 0.544 137 E N 3.287 123.546 120.200 0.099 0.000 2.320 137 E HA 0.244 4.595 4.350 0.001 0.000 0.264 137 E C -1.924 174.711 176.600 0.058 0.000 0.923 137 E CA -2.347 54.083 56.400 0.050 0.000 0.796 137 E CB 1.123 30.855 29.700 0.053 0.000 1.262 137 E HN 0.199 nan 8.360 nan 0.000 0.428 138 P HA -0.178 nan 4.420 nan 0.000 0.217 138 P C 1.012 178.363 177.300 0.084 0.000 1.151 138 P CA 1.604 64.718 63.100 0.023 0.000 0.849 138 P CB 0.141 31.832 31.700 -0.015 0.000 0.787 139 G N -2.593 106.251 108.800 0.074 0.000 2.939 139 G HA2 0.439 4.400 3.960 0.001 0.000 0.216 139 G HA3 0.439 4.400 3.960 0.001 0.000 0.216 139 G C 0.123 175.076 174.900 0.088 0.000 1.125 139 G CA 0.576 45.722 45.100 0.076 0.000 0.766 139 G HN 0.462 nan 8.290 nan 0.000 0.541 140 A N -0.872 122.009 122.820 0.102 0.000 2.437 140 A HA 0.731 5.052 4.320 0.001 0.000 0.293 140 A C 0.395 178.055 177.584 0.126 0.000 1.038 140 A CA 0.292 52.393 52.037 0.106 0.000 0.708 140 A CB 1.366 20.427 19.000 0.101 0.000 1.251 140 A HN 0.495 nan 8.150 nan 0.000 0.409 141 G N 0.106 108.981 108.800 0.124 0.000 2.485 141 G HA2 0.268 4.229 3.960 0.001 0.000 0.192 141 G HA3 0.268 4.229 3.960 0.001 0.000 0.192 141 G C 1.339 176.302 174.900 0.106 0.000 1.368 141 G CA 1.090 46.271 45.100 0.134 0.000 0.685 141 G HN 0.781 nan 8.290 nan 0.000 0.608 142 S N 1.013 116.762 115.700 0.081 0.000 2.359 142 S HA -0.093 4.377 4.470 0.001 0.000 0.224 142 S C 1.147 175.801 174.600 0.089 0.000 1.035 142 S CA 1.324 59.563 58.200 0.065 0.000 1.018 142 S CB -0.233 62.997 63.200 0.049 0.000 0.876 142 S HN 0.414 nan 8.310 nan 0.000 0.448 143 D N 1.975 122.432 120.400 0.095 0.000 2.551 143 D HA 0.226 4.866 4.640 0.001 0.000 0.223 143 D C 0.998 177.372 176.300 0.125 0.000 1.144 143 D CA -0.192 53.874 54.000 0.111 0.000 1.025 143 D CB -0.083 40.774 40.800 0.096 0.000 1.085 143 D HN -0.039 nan 8.370 nan 0.000 0.506 144 V N 3.043 123.045 119.914 0.146 0.000 2.277 144 V HA -0.339 3.781 4.120 0.001 0.000 0.253 144 V C 2.435 178.573 176.094 0.074 0.000 1.067 144 V CA 2.243 64.618 62.300 0.125 0.000 1.047 144 V CB -0.877 31.023 31.823 0.129 0.000 0.649 144 V HN 0.652 nan 8.190 nan 0.000 0.447 145 A N 0.036 122.951 122.820 0.159 0.000 2.259 145 A HA 0.091 4.411 4.320 0.001 0.000 0.212 145 A C 2.093 179.807 177.584 0.216 0.000 1.178 145 A CA 1.302 53.383 52.037 0.072 0.000 0.734 145 A CB -0.730 18.280 19.000 0.017 0.000 0.774 145 A HN 0.597 nan 8.150 nan 0.000 0.481 146 G N 0.035 108.926 108.800 0.152 0.000 2.887 146 G HA2 0.311 4.272 3.960 0.001 0.000 0.211 146 G HA3 0.311 4.272 3.960 0.001 0.000 0.211 146 G C 0.708 175.707 174.900 0.164 0.000 1.152 146 G CA 0.229 45.422 45.100 0.154 0.000 0.769 146 G HN 0.741 nan 8.290 nan 0.000 0.541 147 I N -1.933 118.734 120.570 0.160 0.000 2.880 147 I HA 0.188 4.358 4.170 0.001 0.000 0.296 147 I C 0.811 177.058 176.117 0.216 0.000 1.220 147 I CA 0.107 61.502 61.300 0.159 0.000 1.435 147 I CB 0.780 38.842 38.000 0.103 0.000 1.339 147 I HN -0.277 nan 8.210 nan 0.000 0.583 148 K N 3.220 123.701 120.400 0.135 0.000 2.373 148 K HA 0.167 4.487 4.320 0.001 0.000 0.200 148 K C 0.250 176.892 176.600 0.070 0.000 1.054 148 K CA 0.137 56.484 56.287 0.101 0.000 1.065 148 K CB 0.018 32.558 32.500 0.067 0.000 0.886 148 K HN 0.766 nan 8.250 nan 0.000 0.546 149 T N 2.756 117.345 114.554 0.058 0.000 2.800 149 T HA -0.052 4.299 4.350 0.001 0.000 0.283 149 T C 0.220 174.924 174.700 0.007 0.000 0.999 149 T CA 0.700 62.806 62.100 0.010 0.000 1.176 149 T CB 0.338 69.177 68.868 -0.049 0.000 0.973 149 T HN -0.131 nan 8.240 nan 0.000 0.519 150 K N 2.026 122.418 120.400 -0.013 0.000 2.205 150 K HA 0.638 4.959 4.320 0.001 0.000 0.279 150 K C 0.165 176.742 176.600 -0.039 0.000 1.027 150 K CA -0.637 55.643 56.287 -0.011 0.000 0.932 150 K CB 1.501 33.997 32.500 -0.007 0.000 1.032 150 K HN 0.752 nan 8.250 nan 0.000 0.466 151 A N 2.443 125.266 122.820 0.006 0.000 2.363 151 A HA 0.443 4.764 4.320 0.001 0.000 0.296 151 A C -0.669 177.001 177.584 0.144 0.000 1.237 151 A CA -0.736 51.321 52.037 0.033 0.000 0.773 151 A CB 0.755 19.791 19.000 0.061 0.000 1.153 151 A HN 0.628 nan 8.150 nan 0.000 0.473 152 E N 0.970 121.233 120.200 0.106 0.000 2.134 152 E HA 0.589 4.939 4.350 0.001 0.000 0.278 152 E C 0.268 176.899 176.600 0.052 0.000 0.959 152 E CA -0.439 56.011 56.400 0.083 0.000 0.783 152 E CB 0.911 30.621 29.700 0.016 0.000 1.095 152 E HN 1.056 nan 8.360 nan 0.000 0.399 153 K N 0.469 120.851 120.400 -0.030 0.000 2.453 153 K HA 0.205 4.526 4.320 0.001 0.000 0.280 153 K C 0.250 176.716 176.600 -0.222 0.000 1.045 153 K CA -0.086 55.970 56.287 -0.386 0.000 1.059 153 K CB 0.239 32.537 32.500 -0.336 0.000 0.901 153 K HN 0.419 nan 8.250 nan 0.000 0.475 154 K N 2.085 122.344 120.400 -0.236 0.000 2.814 154 K HA 0.555 4.876 4.320 0.001 0.000 0.205 154 K C 0.604 177.130 176.600 -0.124 0.000 1.093 154 K CA 0.443 56.651 56.287 -0.133 0.000 1.035 154 K CB -0.293 32.156 32.500 -0.085 0.000 1.220 154 K HN 2.392 nan 8.250 nan 0.000 0.576 155 G N 0.984 109.713 108.800 -0.119 0.000 2.662 155 G HA2 -0.222 3.738 3.960 0.001 0.000 0.236 155 G HA3 -0.222 3.738 3.960 0.001 0.000 0.236 155 G C 0.518 175.352 174.900 -0.110 0.000 1.212 155 G CA 0.764 45.810 45.100 -0.090 0.000 0.968 155 G HN 1.133 nan 8.290 nan 0.000 0.576 156 D N 1.246 121.598 120.400 -0.080 0.000 2.491 156 D HA 0.576 5.217 4.640 0.001 0.000 0.228 156 D C 0.600 176.863 176.300 -0.062 0.000 1.183 156 D CA 1.355 55.319 54.000 -0.060 0.000 0.827 156 D CB 0.000 40.789 40.800 -0.020 0.000 0.989 156 D HN 0.646 nan 8.370 nan 0.000 0.494 157 E N -1.694 118.419 120.200 -0.145 0.000 2.433 157 E HA 0.625 4.975 4.350 0.001 0.000 0.273 157 E C -1.566 174.855 176.600 -0.299 0.000 0.950 157 E CA -0.760 55.577 56.400 -0.104 0.000 0.796 157 E CB 2.466 32.136 29.700 -0.050 0.000 1.330 157 E HN 0.338 nan 8.360 nan 0.000 0.455 158 Y N 0.549 120.822 120.300 -0.046 0.000 2.425 158 Y HA 0.381 4.931 4.550 0.001 0.000 0.344 158 Y C -0.326 175.474 175.900 -0.167 0.000 0.969 158 Y CA -1.012 57.021 58.100 -0.111 0.000 1.052 158 Y CB 1.357 39.691 38.460 -0.211 0.000 1.215 158 Y HN 0.233 nan 8.280 nan 0.000 0.451 159 I N 4.971 125.544 120.570 0.005 0.000 2.377 159 I HA 0.354 4.525 4.170 0.001 0.000 0.293 159 I C -0.703 175.363 176.117 -0.084 0.000 0.987 159 I CA -0.879 60.397 61.300 -0.041 0.000 1.185 159 I CB 1.282 39.266 38.000 -0.026 0.000 1.341 159 I HN 0.419 nan 8.210 nan 0.000 0.455 160 I N 5.351 125.851 120.570 -0.117 0.000 2.378 160 I HA 0.373 4.543 4.170 0.001 0.000 0.291 160 I C -0.411 175.678 176.117 -0.047 0.000 0.992 160 I CA -0.697 60.499 61.300 -0.173 0.000 1.154 160 I CB 1.163 38.950 38.000 -0.356 0.000 1.315 160 I HN 0.554 nan 8.210 nan 0.000 0.448 161 N N 3.822 122.500 118.700 -0.038 0.000 2.461 161 N HA 0.794 5.534 4.740 0.001 0.000 0.284 161 N C -0.409 175.113 175.510 0.020 0.000 1.049 161 N CA -0.484 52.578 53.050 0.019 0.000 0.889 161 N CB 2.504 40.996 38.487 0.009 0.000 1.365 161 N HN 0.902 nan 8.380 nan 0.000 0.499 162 G N 0.449 109.295 108.800 0.077 0.000 2.377 162 G HA2 0.269 4.230 3.960 0.001 0.000 0.297 162 G HA3 0.269 4.230 3.960 0.001 0.000 0.297 162 G C -2.132 172.849 174.900 0.135 0.000 1.547 162 G CA -0.703 44.441 45.100 0.074 0.000 0.833 162 G HN 0.425 nan 8.290 nan 0.000 0.583 163 Q N 0.087 119.930 119.800 0.073 0.000 2.309 163 Q HA 0.648 4.989 4.340 0.001 0.000 0.264 163 Q C -0.700 175.322 176.000 0.037 0.000 1.008 163 Q CA -0.856 54.973 55.803 0.042 0.000 0.853 163 Q CB 1.350 30.076 28.738 -0.019 0.000 1.314 163 Q HN 0.325 nan 8.270 nan 0.000 0.448 164 K N 2.480 122.889 120.400 0.016 0.000 2.281 164 K HA 0.575 4.896 4.320 0.001 0.000 0.242 164 K C -1.053 175.475 176.600 -0.121 0.000 0.971 164 K CA -0.935 55.346 56.287 -0.011 0.000 0.834 164 K CB 1.807 34.338 32.500 0.052 0.000 1.181 164 K HN 0.580 nan 8.250 nan 0.000 0.435 165 M N 0.250 119.768 119.600 -0.137 0.000 2.501 165 M HA 0.268 4.748 4.480 0.001 0.000 0.293 165 M C -1.512 174.681 176.300 -0.178 0.000 1.192 165 M CA -0.705 54.373 55.300 -0.369 0.000 0.886 165 M CB 0.951 33.218 32.600 -0.553 0.000 1.710 165 M HN 0.661 nan 8.290 nan 0.000 0.457 166 W N 3.629 124.938 121.300 0.016 0.000 5.563 166 W HA -0.180 4.480 4.660 0.001 0.000 0.396 166 W C -0.579 175.972 176.519 0.053 0.000 1.519 166 W CA -0.349 57.013 57.345 0.028 0.000 0.953 166 W CB -1.739 27.743 29.460 0.038 0.000 2.691 166 W HN 0.336 nan 8.180 nan 0.000 1.444 167 I N 1.153 121.820 120.570 0.161 0.000 2.291 167 I HA 0.110 4.281 4.170 0.001 0.000 0.290 167 I C 1.277 177.477 176.117 0.140 0.000 1.050 167 I CA -0.326 61.062 61.300 0.147 0.000 1.245 167 I CB 0.181 38.212 38.000 0.050 0.000 1.405 167 I HN -0.137 nan 8.210 nan 0.000 0.478 168 T N 7.477 122.135 114.554 0.175 0.000 2.905 168 T HA -0.040 4.311 4.350 0.001 0.000 0.299 168 T C 1.065 175.828 174.700 0.104 0.000 1.024 168 T CA 0.550 62.734 62.100 0.141 0.000 1.151 168 T CB -0.134 68.833 68.868 0.165 0.000 0.987 168 T HN 0.598 nan 8.240 nan 0.000 0.535 169 N N 1.332 120.058 118.700 0.043 0.000 2.815 169 N HA -0.180 4.560 4.740 0.001 0.000 0.247 169 N C 1.425 176.943 175.510 0.014 0.000 1.030 169 N CA 1.218 54.258 53.050 -0.017 0.000 0.881 169 N CB -1.419 37.090 38.487 0.036 0.000 1.134 169 N HN 0.840 nan 8.380 nan 0.000 0.582 170 G N -0.148 108.683 108.800 0.052 0.000 2.485 170 G HA2 -0.105 3.856 3.960 0.001 0.000 0.221 170 G HA3 -0.105 3.856 3.960 0.001 0.000 0.221 170 G C 1.281 176.241 174.900 0.100 0.000 1.115 170 G CA 1.292 46.458 45.100 0.110 0.000 0.751 170 G HN 0.530 nan 8.290 nan 0.000 0.567 171 G N -0.831 107.952 108.800 -0.028 0.000 3.277 171 G HA2 0.303 4.264 3.960 0.001 0.000 0.243 171 G HA3 0.303 4.264 3.960 0.001 0.000 0.243 171 G C 1.109 175.945 174.900 -0.108 0.000 1.107 171 G CA -0.094 44.968 45.100 -0.063 0.000 0.771 171 G HN 0.291 nan 8.290 nan 0.000 0.544 172 K N 0.245 120.571 120.400 -0.124 0.000 2.483 172 K HA 0.343 4.663 4.320 0.001 0.000 0.206 172 K C 0.458 177.000 176.600 -0.097 0.000 1.086 172 K CA -0.265 55.941 56.287 -0.135 0.000 1.052 172 K CB 1.496 33.851 32.500 -0.242 0.000 0.904 172 K HN 0.160 nan 8.250 nan 0.000 0.557 173 A N 2.236 124.990 122.820 -0.111 0.000 2.309 173 A HA 0.158 4.478 4.320 0.001 0.000 0.290 173 A C 1.284 178.706 177.584 -0.270 0.000 1.206 173 A CA -0.390 51.513 52.037 -0.222 0.000 0.850 173 A CB 0.222 19.061 19.000 -0.268 0.000 1.118 173 A HN 0.228 nan 8.150 nan 0.000 0.523 174 N N 2.859 121.426 118.700 -0.221 0.000 2.091 174 N HA -0.104 4.637 4.740 0.001 0.000 0.193 174 N C 0.233 175.695 175.510 -0.080 0.000 1.021 174 N CA 1.891 54.873 53.050 -0.114 0.000 0.862 174 N CB -0.025 38.461 38.487 -0.002 0.000 1.018 174 N HN 0.837 nan 8.380 nan 0.000 0.429 175 W N -1.555 119.577 121.300 -0.280 0.000 3.025 175 W HA 0.416 5.077 4.660 0.001 0.000 0.343 175 W C -1.869 174.405 176.519 -0.407 0.000 1.246 175 W CA -0.958 56.159 57.345 -0.380 0.000 1.178 175 W CB 0.145 29.482 29.460 -0.206 0.000 1.463 175 W HN -0.258 nan 8.180 nan 0.000 0.578 176 Y N 1.338 121.904 120.300 0.443 0.000 2.446 176 Y HA 0.476 5.027 4.550 0.001 0.000 0.345 176 Y C -0.405 175.766 175.900 0.451 0.000 0.984 176 Y CA -1.320 56.978 58.100 0.331 0.000 1.058 176 Y CB 2.378 40.966 38.460 0.213 0.000 1.220 176 Y HN 0.279 nan 8.280 nan 0.000 0.455 177 F N 4.415 124.634 119.950 0.448 0.000 2.420 177 F HA 0.548 5.075 4.527 0.001 0.000 0.352 177 F C -1.304 174.537 175.800 0.069 0.000 1.108 177 F CA -0.779 57.369 58.000 0.246 0.000 1.162 177 F CB 0.450 39.570 39.000 0.199 0.000 1.118 177 F HN 0.422 nan 8.300 nan 0.000 0.510 178 L N 7.767 128.443 121.223 -0.912 0.000 2.356 178 L HA 0.477 4.817 4.340 0.001 0.000 0.277 178 L C -1.610 174.747 176.870 -0.856 0.000 0.996 178 L CA -0.466 53.948 54.840 -0.709 0.000 0.822 178 L CB 1.361 43.168 42.059 -0.420 0.000 1.256 178 L HN 0.690 nan 8.230 nan 0.000 0.413 179 L N 4.762 125.634 121.223 -0.586 0.000 2.312 179 L HA 0.845 5.185 4.340 0.001 0.000 0.281 179 L C -0.280 176.547 176.870 -0.072 0.000 1.070 179 L CA -0.310 54.373 54.840 -0.261 0.000 0.805 179 L CB 1.562 43.543 42.059 -0.130 0.000 1.174 179 L HN 0.875 nan 8.230 nan 0.000 0.434 180 A N 4.966 127.851 122.820 0.109 0.000 2.566 180 A HA 0.539 4.860 4.320 0.001 0.000 0.292 180 A C -0.884 176.894 177.584 0.322 0.000 1.112 180 A CA -0.778 51.362 52.037 0.171 0.000 0.707 180 A CB 1.592 20.640 19.000 0.080 0.000 1.302 180 A HN 0.735 nan 8.150 nan 0.000 0.409 181 R N 1.249 121.871 120.500 0.203 0.000 2.242 181 R HA 0.312 4.653 4.340 0.001 0.000 0.334 181 R C 0.359 176.641 176.300 -0.029 0.000 1.071 181 R CA 0.087 56.177 56.100 -0.018 0.000 0.922 181 R CB 0.560 30.823 30.300 -0.062 0.000 1.023 181 R HN 0.791 nan 8.270 nan 0.000 0.458 182 S N 2.060 117.720 115.700 -0.065 0.000 2.362 182 S HA -0.115 4.356 4.470 0.001 0.000 0.221 182 S C 0.309 174.898 174.600 -0.019 0.000 1.032 182 S CA 0.964 59.170 58.200 0.011 0.000 0.973 182 S CB 0.067 63.263 63.200 -0.006 0.000 0.849 182 S HN 0.674 nan 8.310 nan 0.000 0.465 183 D N 0.794 121.133 120.400 -0.101 0.000 2.349 183 D HA 0.299 4.940 4.640 0.001 0.000 0.232 183 D C -1.671 174.569 176.300 -0.099 0.000 1.071 183 D CA -2.378 51.570 54.000 -0.086 0.000 0.832 183 D CB 1.515 42.253 40.800 -0.103 0.000 1.086 183 D HN -0.057 nan 8.370 nan 0.000 0.504 184 P HA -0.051 nan 4.420 nan 0.000 0.216 184 P C 0.083 177.350 177.300 -0.055 0.000 1.150 184 P CA 0.976 64.046 63.100 -0.050 0.000 0.837 184 P CB -0.742 30.941 31.700 -0.028 0.000 0.786 185 D N 1.476 121.844 120.400 -0.054 0.000 2.455 185 D HA 0.009 4.650 4.640 0.001 0.000 0.265 185 D C -1.353 174.912 176.300 -0.058 0.000 1.284 185 D CA -0.840 53.131 54.000 -0.047 0.000 0.944 185 D CB -0.711 40.063 40.800 -0.043 0.000 1.121 185 D HN 0.184 nan 8.370 nan 0.000 0.525 186 P HA -0.188 nan 4.420 nan 0.000 0.217 186 P C 1.635 178.912 177.300 -0.039 0.000 1.162 186 P CA 1.133 64.212 63.100 -0.036 0.000 0.901 186 P CB 0.194 31.883 31.700 -0.018 0.000 0.793 187 K N -1.054 119.326 120.400 -0.033 0.000 2.616 187 K HA 0.198 4.519 4.320 0.001 0.000 0.192 187 K C 1.101 177.676 176.600 -0.041 0.000 1.031 187 K CA 0.586 56.855 56.287 -0.029 0.000 1.004 187 K CB -1.366 31.121 32.500 -0.021 0.000 0.810 187 K HN 0.285 nan 8.250 nan 0.000 0.497 188 A N 2.602 125.384 122.820 -0.063 0.000 2.302 188 A HA 0.494 4.815 4.320 0.001 0.000 0.295 188 A C -2.346 175.184 177.584 -0.090 0.000 1.235 188 A CA -1.703 50.287 52.037 -0.079 0.000 0.876 188 A CB -0.074 18.862 19.000 -0.107 0.000 1.133 188 A HN 0.135 nan 8.150 nan 0.000 0.533 189 P HA 0.158 nan 4.420 nan 0.000 0.268 189 P C 1.057 178.305 177.300 -0.088 0.000 1.208 189 P CA 0.462 63.521 63.100 -0.068 0.000 0.777 189 P CB 0.718 32.389 31.700 -0.048 0.000 0.875 190 A N 3.125 125.866 122.820 -0.131 0.000 1.978 190 A HA -0.230 4.091 4.320 0.001 0.000 0.220 190 A C 1.617 179.136 177.584 -0.107 0.000 1.170 190 A CA 1.924 53.849 52.037 -0.186 0.000 0.636 190 A CB -1.339 17.153 19.000 -0.846 0.000 0.810 190 A HN 0.739 nan 8.150 nan 0.000 0.448 191 N N -0.980 117.670 118.700 -0.083 0.000 2.626 191 N HA 0.035 4.776 4.740 0.001 0.000 0.193 191 N C 0.645 176.191 175.510 0.061 0.000 1.213 191 N CA 1.610 54.690 53.050 0.050 0.000 0.914 191 N CB -0.402 38.116 38.487 0.051 0.000 0.994 191 N HN 0.557 nan 8.380 nan 0.000 0.447 192 K N -1.421 118.993 120.400 0.023 0.000 2.608 192 K HA 0.602 4.922 4.320 0.001 0.000 0.214 192 K C 1.409 177.959 176.600 -0.083 0.000 1.469 192 K CA 0.283 56.564 56.287 -0.011 0.000 1.012 192 K CB -0.259 32.225 32.500 -0.027 0.000 1.211 192 K HN 0.312 nan 8.250 nan 0.000 0.627 193 A N -0.011 122.690 122.820 -0.198 0.000 2.308 193 A HA 0.646 4.966 4.320 0.001 0.000 0.217 193 A C 0.108 177.258 177.584 -0.724 0.000 1.216 193 A CA 0.142 51.874 52.037 -0.507 0.000 0.864 193 A CB -0.200 18.361 19.000 -0.732 0.000 0.902 193 A HN 0.352 nan 8.150 nan 0.000 0.499 194 F N -1.383 118.581 119.950 0.024 0.000 2.561 194 F HA 0.610 5.138 4.527 0.001 0.000 0.321 194 F C 0.309 176.088 175.800 -0.034 0.000 1.065 194 F CA -0.628 57.392 58.000 0.033 0.000 0.934 194 F CB 2.088 41.152 39.000 0.108 0.000 1.215 194 F HN -0.264 nan 8.300 nan 0.000 0.471 195 T N 0.708 115.300 114.554 0.063 0.000 2.876 195 T HA 0.609 4.960 4.350 0.001 0.000 0.289 195 T C -0.222 174.182 174.700 -0.493 0.000 1.014 195 T CA -0.848 61.083 62.100 -0.283 0.000 0.986 195 T CB 1.720 70.300 68.868 -0.479 0.000 1.021 195 T HN 0.877 nan 8.240 nan 0.000 0.458 196 G N 1.883 110.334 108.800 -0.582 0.000 2.332 196 G HA2 0.648 4.609 3.960 0.001 0.000 0.310 196 G HA3 0.648 4.609 3.960 0.001 0.000 0.310 196 G C -1.165 173.234 174.900 -0.834 0.000 1.123 196 G CA -0.344 44.436 45.100 -0.533 0.000 0.873 196 G HN 0.511 nan 8.290 nan 0.000 0.460 197 F N 0.551 120.213 119.950 -0.479 0.000 2.561 197 F HA 0.527 5.055 4.527 0.001 0.000 0.321 197 F C 0.343 175.978 175.800 -0.276 0.000 1.065 197 F CA -0.969 56.832 58.000 -0.332 0.000 0.934 197 F CB 2.175 40.975 39.000 -0.333 0.000 1.215 197 F HN 0.211 nan 8.300 nan 0.000 0.471 198 I N 2.660 123.230 120.570 -0.001 0.000 2.342 198 I HA 0.438 4.609 4.170 0.001 0.000 0.291 198 I C -0.881 175.191 176.117 -0.076 0.000 1.010 198 I CA -0.705 60.508 61.300 -0.145 0.000 1.308 198 I CB 1.154 38.814 38.000 -0.566 0.000 1.400 198 I HN 0.178 nan 8.210 nan 0.000 0.488 199 V N 6.019 125.957 119.914 0.040 0.000 2.483 199 V HA 0.249 4.370 4.120 0.001 0.000 0.297 199 V C -0.058 176.126 176.094 0.149 0.000 1.027 199 V CA -0.797 61.570 62.300 0.113 0.000 0.855 199 V CB 1.716 33.653 31.823 0.191 0.000 0.995 199 V HN 0.692 nan 8.190 nan 0.000 0.424 200 E N 2.381 122.648 120.200 0.111 0.000 2.373 200 E HA 0.368 4.718 4.350 0.001 0.000 0.267 200 E C 0.965 177.621 176.600 0.093 0.000 1.032 200 E CA 0.239 56.712 56.400 0.122 0.000 0.889 200 E CB 1.517 31.308 29.700 0.152 0.000 0.984 200 E HN 0.812 nan 8.360 nan 0.000 0.425 201 A N 3.036 125.831 122.820 -0.041 0.000 2.066 201 A HA -0.152 4.169 4.320 0.001 0.000 0.218 201 A C 1.346 178.963 177.584 0.056 0.000 1.157 201 A CA 1.477 53.457 52.037 -0.095 0.000 0.670 201 A CB -0.224 18.565 19.000 -0.352 0.000 0.804 201 A HN 0.686 nan 8.150 nan 0.000 0.453 202 D N -1.257 119.171 120.400 0.046 0.000 2.325 202 D HA 0.048 4.689 4.640 0.001 0.000 0.225 202 D C 0.015 176.348 176.300 0.055 0.000 1.096 202 D CA 0.161 54.187 54.000 0.043 0.000 0.844 202 D CB -0.989 39.828 40.800 0.030 0.000 0.925 202 D HN 0.063 nan 8.370 nan 0.000 0.513 203 T N 2.772 117.375 114.554 0.082 0.000 2.871 203 T HA 0.023 4.374 4.350 0.001 0.000 0.296 203 T C -1.396 173.339 174.700 0.058 0.000 0.998 203 T CA -0.718 61.429 62.100 0.079 0.000 1.162 203 T CB 1.206 70.139 68.868 0.109 0.000 0.947 203 T HN -0.015 nan 8.240 nan 0.000 0.536 204 P HA -0.254 nan 4.420 nan 0.000 0.227 204 P C 1.631 178.942 177.300 0.017 0.000 1.141 204 P CA 1.592 64.705 63.100 0.023 0.000 0.964 204 P CB -0.145 31.567 31.700 0.020 0.000 0.784 205 G N -1.730 107.090 108.800 0.033 0.000 2.708 205 G HA2 -0.075 3.886 3.960 0.001 0.000 0.210 205 G HA3 -0.075 3.886 3.960 0.001 0.000 0.210 205 G C 0.520 175.404 174.900 -0.025 0.000 1.141 205 G CA 0.013 45.126 45.100 0.022 0.000 0.788 205 G HN 0.278 nan 8.290 nan 0.000 0.531 206 I N 0.616 121.152 120.570 -0.056 0.000 2.325 206 I HA 0.239 4.409 4.170 0.001 0.000 0.291 206 I C -0.470 175.531 176.117 -0.194 0.000 1.019 206 I CA -0.281 60.893 61.300 -0.210 0.000 1.302 206 I CB 1.516 39.435 38.000 -0.134 0.000 1.401 206 I HN 0.050 nan 8.210 nan 0.000 0.485 207 Q N 6.991 126.633 119.800 -0.264 0.000 2.363 207 Q HA 0.464 4.805 4.340 0.001 0.000 0.265 207 Q C -0.715 175.159 176.000 -0.209 0.000 1.032 207 Q CA -0.668 55.027 55.803 -0.181 0.000 0.746 207 Q CB 2.024 30.682 28.738 -0.133 0.000 1.237 207 Q HN 0.478 nan 8.270 nan 0.000 0.475 208 I N 1.670 122.146 120.570 -0.157 0.000 2.815 208 I HA 0.044 4.215 4.170 0.001 0.000 0.291 208 I C 1.057 177.098 176.117 -0.126 0.000 1.209 208 I CA 0.697 61.915 61.300 -0.136 0.000 1.431 208 I CB -0.150 37.804 38.000 -0.077 0.000 1.351 208 I HN 0.696 nan 8.210 nan 0.000 0.585 209 G N 5.464 114.185 108.800 -0.132 0.000 2.568 209 G HA2 0.533 4.494 3.960 0.001 0.000 0.293 209 G HA3 0.533 4.494 3.960 0.001 0.000 0.293 209 G C -0.005 174.840 174.900 -0.092 0.000 1.347 209 G CA -0.878 44.152 45.100 -0.116 0.000 1.039 209 G HN 0.725 nan 8.290 nan 0.000 0.523 210 R N -0.360 120.092 120.500 -0.080 0.000 2.774 210 R HA 0.320 4.660 4.340 0.001 0.000 0.269 210 R C 0.342 176.609 176.300 -0.055 0.000 1.068 210 R CA -0.595 55.469 56.100 -0.059 0.000 1.180 210 R CB 0.531 30.802 30.300 -0.047 0.000 1.077 210 R HN 0.325 nan 8.270 nan 0.000 0.513 211 K N 1.458 121.837 120.400 -0.036 0.000 2.412 211 K HA -0.041 4.279 4.320 0.001 0.000 0.284 211 K C -0.709 175.890 176.600 -0.002 0.000 1.046 211 K CA 0.070 56.344 56.287 -0.022 0.000 0.999 211 K CB 0.553 33.047 32.500 -0.010 0.000 0.941 211 K HN 0.552 nan 8.250 nan 0.000 0.474 212 E N 3.635 123.845 120.200 0.017 0.000 2.290 212 E HA 0.084 4.434 4.350 0.001 0.000 0.277 212 E C -0.976 175.681 176.600 0.094 0.000 1.035 212 E CA -0.439 56.001 56.400 0.065 0.000 0.873 212 E CB 0.465 30.232 29.700 0.113 0.000 1.029 212 E HN 0.311 nan 8.360 nan 0.000 0.419 213 L N 5.675 126.948 121.223 0.084 0.000 2.268 213 L HA 0.327 4.668 4.340 0.001 0.000 0.289 213 L C -0.367 176.537 176.870 0.056 0.000 1.064 213 L CA -0.108 54.767 54.840 0.058 0.000 0.824 213 L CB 0.050 42.131 42.059 0.037 0.000 1.202 213 L HN 0.479 nan 8.230 nan 0.000 0.433 214 N N 2.719 121.437 118.700 0.030 0.000 2.525 214 N HA 0.354 5.095 4.740 0.001 0.000 0.288 214 N C 0.870 176.360 175.510 -0.034 0.000 1.242 214 N CA -0.717 52.325 53.050 -0.012 0.000 0.905 214 N CB 1.189 39.645 38.487 -0.050 0.000 1.258 214 N HN 0.493 nan 8.380 nan 0.000 0.551 215 M N -0.119 119.443 119.600 -0.062 0.000 2.200 215 M HA 0.099 4.580 4.480 0.001 0.000 0.265 215 M C 0.555 176.816 176.300 -0.066 0.000 1.066 215 M CA 1.343 56.606 55.300 -0.062 0.000 1.127 215 M CB 0.051 32.607 32.600 -0.072 0.000 1.379 215 M HN 0.596 nan 8.290 nan 0.000 0.420 216 G N -1.100 107.646 108.800 -0.089 0.000 2.569 216 G HA2 0.398 4.359 3.960 0.001 0.000 0.300 216 G HA3 0.398 4.359 3.960 0.001 0.000 0.300 216 G C -0.983 173.864 174.900 -0.088 0.000 1.269 216 G CA -0.522 44.522 45.100 -0.093 0.000 0.959 216 G HN 0.446 nan 8.290 nan 0.000 0.478 217 Q N -0.798 118.962 119.800 -0.068 0.000 2.453 217 Q HA -0.191 4.150 4.340 0.001 0.000 0.294 217 Q C 1.351 177.341 176.000 -0.017 0.000 1.295 217 Q CA 0.498 56.270 55.803 -0.051 0.000 0.853 217 Q CB -0.702 27.970 28.738 -0.110 0.000 1.193 217 Q HN 0.648 nan 8.270 nan 0.000 0.461 218 R N -0.345 120.155 120.500 0.001 0.000 2.316 218 R HA -0.067 4.273 4.340 0.001 0.000 0.202 218 R C 2.332 178.668 176.300 0.060 0.000 1.029 218 R CA 1.295 57.409 56.100 0.022 0.000 1.018 218 R CB -0.079 30.233 30.300 0.019 0.000 0.888 218 R HN 0.724 nan 8.270 nan 0.000 0.471 219 C N -0.407 118.935 119.300 0.069 0.000 2.551 219 C HA 0.157 4.618 4.460 0.001 0.000 0.277 219 C C 1.446 176.529 174.990 0.154 0.000 1.349 219 C CA -0.552 58.526 59.018 0.100 0.000 1.750 219 C CB -0.607 27.171 27.740 0.063 0.000 2.058 219 C HN 0.241 nan 8.230 nan 0.000 0.518 220 S N 2.876 118.655 115.700 0.130 0.000 2.572 220 S HA 0.300 4.770 4.470 0.001 0.000 0.279 220 S C -0.327 174.357 174.600 0.140 0.000 1.341 220 S CA 0.073 58.401 58.200 0.212 0.000 1.043 220 S CB 0.405 63.693 63.200 0.147 0.000 0.887 220 S HN 0.756 nan 8.310 nan 0.000 0.516 221 D N 0.744 121.169 120.400 0.042 0.000 2.177 221 D HA 0.341 4.981 4.640 0.001 0.000 0.247 221 D C -0.307 175.985 176.300 -0.013 0.000 1.063 221 D CA -0.456 53.511 54.000 -0.056 0.000 0.867 221 D CB 1.573 42.244 40.800 -0.215 0.000 1.168 221 D HN 0.638 nan 8.370 nan 0.000 0.445 222 T N 0.714 115.290 114.554 0.036 0.000 2.861 222 T HA 0.717 5.068 4.350 0.001 0.000 0.287 222 T C -0.485 174.246 174.700 0.051 0.000 1.003 222 T CA -0.858 61.293 62.100 0.085 0.000 0.977 222 T CB 1.788 70.757 68.868 0.169 0.000 0.996 222 T HN 0.550 nan 8.240 nan 0.000 0.448 223 R N 1.044 121.547 120.500 0.006 0.000 2.680 223 R HA 0.632 4.973 4.340 0.001 0.000 0.269 223 R C -0.119 176.093 176.300 -0.147 0.000 1.026 223 R CA -1.030 55.023 56.100 -0.078 0.000 0.889 223 R CB 2.083 32.336 30.300 -0.079 0.000 1.241 223 R HN 0.948 nan 8.270 nan 0.000 0.463 224 G N 1.603 110.267 108.800 -0.227 0.000 2.448 224 G HA2 0.578 4.539 3.960 0.001 0.000 0.285 224 G HA3 0.578 4.539 3.960 0.001 0.000 0.285 224 G C -0.440 174.332 174.900 -0.213 0.000 1.176 224 G CA -0.459 44.489 45.100 -0.252 0.000 0.852 224 G HN 0.589 nan 8.290 nan 0.000 0.530 225 I N 0.383 120.814 120.570 -0.231 0.000 2.656 225 I HA 0.694 4.864 4.170 0.001 0.000 0.292 225 I C -1.169 174.725 176.117 -0.372 0.000 1.144 225 I CA -1.127 59.979 61.300 -0.323 0.000 1.038 225 I CB 2.190 39.939 38.000 -0.418 0.000 1.244 225 I HN 0.508 nan 8.210 nan 0.000 0.420 226 V N 6.192 125.879 119.914 -0.379 0.000 2.547 226 V HA 0.605 4.726 4.120 0.001 0.000 0.299 226 V C -1.474 174.364 176.094 -0.427 0.000 1.040 226 V CA -0.208 61.928 62.300 -0.273 0.000 0.913 226 V CB 1.555 33.301 31.823 -0.129 0.000 0.992 226 V HN 0.612 nan 8.190 nan 0.000 0.449 227 F N 3.792 123.692 119.950 -0.082 0.000 2.347 227 F HA 0.552 5.080 4.527 0.001 0.000 0.366 227 F C 0.449 176.215 175.800 -0.057 0.000 1.107 227 F CA -0.431 57.527 58.000 -0.070 0.000 1.058 227 F CB 1.364 40.310 39.000 -0.090 0.000 1.236 227 F HN 0.546 nan 8.300 nan 0.000 0.456 228 E N 2.817 123.056 120.200 0.065 0.000 2.035 228 E HA 0.196 4.546 4.350 0.001 0.000 0.271 228 E C -0.773 175.850 176.600 0.038 0.000 0.953 228 E CA -0.204 56.217 56.400 0.035 0.000 0.777 228 E CB 0.421 30.121 29.700 0.001 0.000 1.104 228 E HN 0.524 nan 8.360 nan 0.000 0.408 229 D N 1.089 121.510 120.400 0.035 0.000 2.907 229 D HA -0.153 4.488 4.640 0.001 0.000 0.226 229 D C -0.616 175.699 176.300 0.025 0.000 1.141 229 D CA 0.494 54.505 54.000 0.019 0.000 0.779 229 D CB -1.212 39.593 40.800 0.009 0.000 1.095 229 D HN 0.174 nan 8.370 nan 0.000 0.430 230 V N 0.803 120.747 119.914 0.050 0.000 2.585 230 V HA -0.047 4.073 4.120 0.001 0.000 0.296 230 V C 1.136 177.232 176.094 0.003 0.000 1.035 230 V CA 0.300 62.636 62.300 0.061 0.000 1.084 230 V CB 1.011 32.939 31.823 0.174 0.000 0.953 230 V HN -0.034 nan 8.190 nan 0.000 0.483 231 K N 4.491 124.901 120.400 0.016 0.000 2.248 231 K HA 0.530 4.851 4.320 0.001 0.000 0.281 231 K C -1.017 175.588 176.600 0.008 0.000 1.054 231 K CA -0.332 55.958 56.287 0.005 0.000 0.903 231 K CB 1.660 34.169 32.500 0.015 0.000 1.077 231 K HN 0.440 nan 8.250 nan 0.000 0.474 232 V N 5.646 125.559 119.914 -0.001 0.000 2.569 232 V HA 0.258 4.379 4.120 0.001 0.000 0.301 232 V C -2.331 173.841 176.094 0.130 0.000 1.044 232 V CA -1.991 60.319 62.300 0.016 0.000 0.874 232 V CB 1.911 33.637 31.823 -0.162 0.000 1.002 232 V HN 0.658 nan 8.190 nan 0.000 0.424 233 P HA 0.288 nan 4.420 nan 0.000 0.285 233 P C 0.654 178.095 177.300 0.235 0.000 1.259 233 P CA -0.369 62.823 63.100 0.153 0.000 0.794 233 P CB 1.383 33.145 31.700 0.102 0.000 0.940 234 K N 1.882 122.435 120.400 0.256 0.000 2.195 234 K HA -0.273 4.047 4.320 0.001 0.000 0.216 234 K C 1.365 178.081 176.600 0.193 0.000 1.039 234 K CA 2.398 58.847 56.287 0.270 0.000 0.940 234 K CB -0.281 32.306 32.500 0.144 0.000 0.778 234 K HN 0.533 nan 8.250 nan 0.000 0.475 235 E N 0.006 120.288 120.200 0.136 0.000 2.409 235 E HA -0.095 4.255 4.350 0.001 0.000 0.198 235 E C 0.538 177.201 176.600 0.104 0.000 1.024 235 E CA 0.751 57.210 56.400 0.098 0.000 0.861 235 E CB 0.020 29.766 29.700 0.077 0.000 0.788 235 E HN 0.318 nan 8.360 nan 0.000 0.521 236 N N -0.125 118.656 118.700 0.135 0.000 2.238 236 N HA 0.049 4.789 4.740 0.001 0.000 0.222 236 N C -0.399 175.156 175.510 0.073 0.000 1.133 236 N CA -0.067 53.050 53.050 0.111 0.000 0.854 236 N CB 0.823 39.384 38.487 0.124 0.000 1.041 236 N HN 0.084 nan 8.380 nan 0.000 0.510 237 V N -1.744 118.176 119.914 0.010 0.000 3.036 237 V HA 0.276 4.397 4.120 0.001 0.000 0.308 237 V C 1.078 177.069 176.094 -0.172 0.000 1.070 237 V CA -0.563 61.591 62.300 -0.243 0.000 1.056 237 V CB 1.212 32.820 31.823 -0.359 0.000 1.084 237 V HN -0.113 nan 8.190 nan 0.000 0.471 238 L N 2.023 123.111 121.223 -0.226 0.000 2.121 238 L HA 0.274 4.615 4.340 0.001 0.000 0.200 238 L C 1.821 178.650 176.870 -0.067 0.000 1.077 238 L CA 1.561 56.344 54.840 -0.095 0.000 0.766 238 L CB -0.589 41.460 42.059 -0.017 0.000 0.931 238 L HN 0.643 nan 8.230 nan 0.000 0.452 239 I N -1.557 118.965 120.570 -0.078 0.000 4.139 239 I HA 0.360 4.530 4.170 0.001 0.000 0.335 239 I C 0.835 176.926 176.117 -0.043 0.000 1.327 239 I CA 0.563 61.836 61.300 -0.045 0.000 1.112 239 I CB -0.059 37.924 38.000 -0.030 0.000 1.058 239 I HN 0.296 nan 8.210 nan 0.000 0.396 240 G N 1.003 109.757 108.800 -0.076 0.000 2.371 240 G HA2 -0.115 3.845 3.960 0.001 0.000 0.663 240 G HA3 -0.115 3.845 3.960 0.001 0.000 0.663 240 G C -1.211 173.634 174.900 -0.091 0.000 1.311 240 G CA -0.961 44.106 45.100 -0.055 0.000 0.985 240 G HN 0.060 nan 8.290 nan 0.000 0.566 241 D N -0.066 120.310 120.400 -0.040 0.000 2.423 241 D HA 0.455 5.096 4.640 0.001 0.000 0.238 241 D C 1.556 177.841 176.300 -0.025 0.000 1.142 241 D CA 2.259 56.239 54.000 -0.035 0.000 0.884 241 D CB 0.710 41.532 40.800 0.037 0.000 1.199 241 D HN 1.888 nan 8.370 nan 0.000 0.438 242 G N 1.505 110.292 108.800 -0.022 0.000 2.220 242 G HA2 -0.363 3.598 3.960 0.001 0.000 0.269 242 G HA3 -0.363 3.598 3.960 0.001 0.000 0.269 242 G C 1.165 176.096 174.900 0.052 0.000 0.977 242 G CA 0.850 45.958 45.100 0.012 0.000 0.634 242 G HN 0.695 nan 8.290 nan 0.000 0.539 243 A N 0.401 123.233 122.820 0.021 0.000 2.067 243 A HA 0.446 4.766 4.320 0.001 0.000 0.217 243 A C 2.789 180.418 177.584 0.076 0.000 1.156 243 A CA 1.702 53.762 52.037 0.039 0.000 0.683 243 A CB -0.889 18.107 19.000 -0.007 0.000 0.808 243 A HN 1.653 nan 8.150 nan 0.000 0.455 244 G N -0.262 108.578 108.800 0.067 0.000 2.606 244 G HA2 -0.383 3.578 3.960 0.001 0.000 0.221 244 G HA3 -0.383 3.578 3.960 0.001 0.000 0.221 244 G C 1.421 176.432 174.900 0.185 0.000 1.152 244 G CA 1.479 46.646 45.100 0.112 0.000 0.765 244 G HN 0.506 nan 8.290 nan 0.000 0.595 245 F N 2.542 122.552 119.950 0.099 0.000 2.134 245 F HA 0.019 4.547 4.527 0.002 0.000 0.299 245 F C 3.048 178.846 175.800 -0.003 0.000 1.097 245 F CA 2.690 60.703 58.000 0.022 0.000 1.264 245 F CB -0.247 38.804 39.000 0.084 0.000 1.001 245 F HN 0.273 nan 8.300 nan 0.000 0.479 246 K N -0.195 120.292 120.400 0.145 0.000 2.097 246 K HA -0.019 4.301 4.320 0.001 0.000 0.205 246 K C 2.040 178.578 176.600 -0.104 0.000 1.050 246 K CA 1.600 57.899 56.287 0.020 0.000 0.938 246 K CB -1.559 30.980 32.500 0.065 0.000 0.718 246 K HN 0.255 nan 8.250 nan 0.000 0.442 247 V N 0.784 120.654 119.914 -0.075 0.000 2.343 247 V HA -0.181 3.940 4.120 0.001 0.000 0.247 247 V C 2.896 178.834 176.094 -0.260 0.000 1.051 247 V CA 1.959 64.186 62.300 -0.121 0.000 1.036 247 V CB -0.482 31.323 31.823 -0.031 0.000 0.654 247 V HN 0.682 nan 8.190 nan 0.000 0.451 248 A N -1.073 121.590 122.820 -0.262 0.000 1.872 248 A HA -0.199 4.122 4.320 0.001 0.000 0.214 248 A C 2.102 179.241 177.584 -0.742 0.000 1.187 248 A CA 1.951 53.741 52.037 -0.412 0.000 0.614 248 A CB -0.560 18.318 19.000 -0.205 0.000 0.826 248 A HN 0.419 nan 8.150 nan 0.000 0.442 249 M N 0.388 119.612 119.600 -0.627 0.000 2.260 249 M HA -0.107 4.373 4.480 0.001 0.000 0.261 249 M C 1.774 177.817 176.300 -0.427 0.000 1.066 249 M CA 1.344 56.322 55.300 -0.537 0.000 1.082 249 M CB -0.569 31.789 32.600 -0.404 0.000 1.388 249 M HN 0.398 nan 8.290 nan 0.000 0.419 250 G N -2.084 106.488 108.800 -0.381 0.000 2.838 250 G HA2 0.235 4.195 3.960 0.001 0.000 0.210 250 G HA3 0.235 4.195 3.960 0.001 0.000 0.210 250 G C 1.418 176.144 174.900 -0.290 0.000 1.153 250 G CA 0.513 45.464 45.100 -0.248 0.000 0.778 250 G HN 0.559 nan 8.290 nan 0.000 0.539 251 A N 0.601 123.126 122.820 -0.492 0.000 2.016 251 A HA 0.249 4.569 4.320 0.001 0.000 0.217 251 A C 1.903 179.343 177.584 -0.239 0.000 1.162 251 A CA 0.677 52.461 52.037 -0.422 0.000 0.662 251 A CB -0.374 18.314 19.000 -0.520 0.000 0.812 251 A HN 0.219 nan 8.150 nan 0.000 0.450 252 F N 0.805 120.652 119.950 -0.172 0.000 2.186 252 F HA -0.099 4.429 4.527 0.001 0.000 0.299 252 F C 1.878 177.617 175.800 -0.101 0.000 1.090 252 F CA 0.860 58.767 58.000 -0.154 0.000 1.307 252 F CB -1.138 37.784 39.000 -0.130 0.000 1.019 252 F HN 0.204 nan 8.300 nan 0.000 0.489 253 D N 0.326 120.787 120.400 0.102 0.000 2.149 253 D HA -0.182 4.458 4.640 0.001 0.000 0.194 253 D C 2.018 178.337 176.300 0.032 0.000 1.001 253 D CA 1.449 55.486 54.000 0.061 0.000 0.849 253 D CB -0.176 40.640 40.800 0.027 0.000 0.939 253 D HN 0.204 nan 8.370 nan 0.000 0.449 254 K N -0.899 119.483 120.400 -0.030 0.000 2.426 254 K HA 0.062 4.383 4.320 0.001 0.000 0.193 254 K C 1.489 178.053 176.600 -0.060 0.000 1.028 254 K CA 0.946 57.191 56.287 -0.069 0.000 1.047 254 K CB 0.593 32.974 32.500 -0.198 0.000 0.821 254 K HN 0.297 nan 8.250 nan 0.000 0.513 255 T N -2.882 111.654 114.554 -0.030 0.000 2.989 255 T HA 0.141 4.492 4.350 0.001 0.000 0.250 255 T C 1.744 176.428 174.700 -0.026 0.000 0.981 255 T CA -0.476 61.607 62.100 -0.028 0.000 0.980 255 T CB 0.181 69.010 68.868 -0.064 0.000 1.133 255 T HN -0.140 nan 8.240 nan 0.000 0.489 256 R N 2.360 122.853 120.500 -0.012 0.000 2.113 256 R HA -0.003 4.337 4.340 0.001 0.000 0.244 256 R C -0.615 175.676 176.300 -0.014 0.000 1.142 256 R CA 1.593 57.666 56.100 -0.045 0.000 0.953 256 R CB -2.018 28.268 30.300 -0.022 0.000 0.860 256 R HN 0.394 nan 8.270 nan 0.000 0.438 257 P HA -0.066 nan 4.420 nan 0.000 0.218 257 P C 1.416 178.684 177.300 -0.054 0.000 1.149 257 P CA 0.849 63.984 63.100 0.058 0.000 0.817 257 P CB 0.033 31.804 31.700 0.118 0.000 0.785 258 V N -0.417 119.460 119.914 -0.061 0.000 2.453 258 V HA -0.142 3.978 4.120 0.001 0.000 0.247 258 V C 2.385 178.401 176.094 -0.130 0.000 1.048 258 V CA 1.692 63.919 62.300 -0.121 0.000 1.049 258 V CB -1.140 30.660 31.823 -0.037 0.000 0.672 258 V HN 0.054 nan 8.190 nan 0.000 0.457 259 V N 0.573 120.440 119.914 -0.079 0.000 2.453 259 V HA -0.098 4.023 4.120 0.001 0.000 0.247 259 V C 2.536 178.610 176.094 -0.033 0.000 1.048 259 V CA 2.027 64.322 62.300 -0.008 0.000 1.049 259 V CB -0.325 31.456 31.823 -0.069 0.000 0.672 259 V HN 0.434 nan 8.190 nan 0.000 0.457 260 A N 0.350 123.120 122.820 -0.084 0.000 1.940 260 A HA -0.048 4.273 4.320 0.001 0.000 0.219 260 A C 2.488 179.910 177.584 -0.270 0.000 1.176 260 A CA 2.263 54.237 52.037 -0.105 0.000 0.631 260 A CB -1.133 17.879 19.000 0.021 0.000 0.814 260 A HN 0.984 nan 8.150 nan 0.000 0.446 261 A N -0.445 122.060 122.820 -0.525 0.000 1.972 261 A HA 0.132 4.453 4.320 0.001 0.000 0.219 261 A C 2.370 179.701 177.584 -0.421 0.000 1.169 261 A CA 1.903 53.379 52.037 -0.935 0.000 0.635 261 A CB -1.364 16.951 19.000 -1.143 0.000 0.810 261 A HN 0.709 nan 8.150 nan 0.000 0.446 262 G N -0.206 108.430 108.800 -0.273 0.000 2.511 262 G HA2 -0.075 3.886 3.960 0.001 0.000 0.216 262 G HA3 -0.075 3.886 3.960 0.001 0.000 0.216 262 G C 1.846 176.501 174.900 -0.409 0.000 1.218 262 G CA 1.886 46.882 45.100 -0.175 0.000 0.788 262 G HN 0.897 nan 8.290 nan 0.000 0.560 263 A N -0.063 122.219 122.820 -0.898 0.000 1.896 263 A HA -0.137 4.183 4.320 0.001 0.000 0.220 263 A C 2.650 180.023 177.584 -0.352 0.000 1.206 263 A CA 2.620 54.113 52.037 -0.907 0.000 0.647 263 A CB -1.028 17.528 19.000 -0.740 0.000 0.828 263 A HN 0.412 nan 8.150 nan 0.000 0.455 264 V N -0.200 119.593 119.914 -0.202 0.000 2.287 264 V HA -0.231 3.890 4.120 0.001 0.000 0.248 264 V C 2.841 178.941 176.094 0.008 0.000 1.053 264 V CA 2.136 64.421 62.300 -0.025 0.000 1.027 264 V CB -1.619 30.297 31.823 0.156 0.000 0.646 264 V HN 0.684 nan 8.190 nan 0.000 0.447 265 G N 0.722 109.516 108.800 -0.011 0.000 2.476 265 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 265 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 265 G C 1.548 176.483 174.900 0.059 0.000 1.164 265 G CA 1.506 46.649 45.100 0.072 0.000 0.768 265 G HN 0.583 nan 8.290 nan 0.000 0.560 266 L N 0.525 121.727 121.223 -0.035 0.000 2.156 266 L HA 0.436 4.777 4.340 0.001 0.000 0.208 266 L C 2.756 179.597 176.870 -0.048 0.000 1.095 266 L CA 1.718 56.529 54.840 -0.049 0.000 0.770 266 L CB -1.047 40.998 42.059 -0.024 0.000 0.914 266 L HN 0.174 nan 8.230 nan 0.000 0.439 267 A N -0.107 122.686 122.820 -0.044 0.000 1.883 267 A HA -0.284 4.036 4.320 0.001 0.000 0.217 267 A C 2.351 179.948 177.584 0.022 0.000 1.186 267 A CA 1.971 53.993 52.037 -0.025 0.000 0.624 267 A CB -0.859 18.120 19.000 -0.034 0.000 0.822 267 A HN 0.616 nan 8.150 nan 0.000 0.444 268 Q N -0.363 119.487 119.800 0.084 0.000 2.084 268 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 268 Q C 2.140 178.248 176.000 0.180 0.000 0.978 268 Q CA 2.160 58.066 55.803 0.172 0.000 0.844 268 Q CB -0.284 28.617 28.738 0.271 0.000 0.898 268 Q HN 0.540 nan 8.270 nan 0.000 0.426 269 R N 0.116 120.618 120.500 0.003 0.000 2.094 269 R HA -0.110 4.231 4.340 0.001 0.000 0.239 269 R C 2.063 178.284 176.300 -0.132 0.000 1.137 269 R CA 2.040 57.921 56.100 -0.366 0.000 0.943 269 R CB -1.110 28.832 30.300 -0.595 0.000 0.850 269 R HN 0.347 nan 8.270 nan 0.000 0.433 270 A N 0.528 123.303 122.820 -0.076 0.000 1.892 270 A HA -0.194 4.127 4.320 0.001 0.000 0.218 270 A C 2.114 179.701 177.584 0.005 0.000 1.188 270 A CA 1.788 53.804 52.037 -0.036 0.000 0.631 270 A CB -0.934 18.049 19.000 -0.027 0.000 0.822 270 A HN 0.392 nan 8.150 nan 0.000 0.447 271 L N 0.071 121.312 121.223 0.030 0.000 2.042 271 L HA -0.183 4.157 4.340 0.001 0.000 0.210 271 L C 1.710 178.625 176.870 0.075 0.000 1.076 271 L CA 2.614 57.486 54.840 0.054 0.000 0.749 271 L CB -0.793 41.305 42.059 0.065 0.000 0.893 271 L HN 0.370 nan 8.230 nan 0.000 0.432 272 D N -0.577 119.883 120.400 0.099 0.000 2.084 272 D HA -0.166 4.475 4.640 0.001 0.000 0.194 272 D C 2.138 178.498 176.300 0.099 0.000 0.990 272 D CA 1.187 55.263 54.000 0.127 0.000 0.826 272 D CB -0.124 40.817 40.800 0.234 0.000 0.971 272 D HN 0.315 nan 8.370 nan 0.000 0.453 273 E N 0.478 120.715 120.200 0.063 0.000 2.085 273 E HA -0.126 4.224 4.350 0.001 0.000 0.194 273 E C 2.009 178.670 176.600 0.102 0.000 0.994 273 E CA 1.025 57.467 56.400 0.070 0.000 0.801 273 E CB -0.345 29.367 29.700 0.020 0.000 0.743 273 E HN 0.257 nan 8.360 nan 0.000 0.453 274 A N 0.331 123.198 122.820 0.078 0.000 1.930 274 A HA -0.079 4.241 4.320 0.001 0.000 0.215 274 A C 2.401 180.066 177.584 0.134 0.000 1.176 274 A CA 1.687 53.780 52.037 0.093 0.000 0.632 274 A CB -0.569 18.464 19.000 0.055 0.000 0.819 274 A HN 0.233 nan 8.150 nan 0.000 0.445 275 T N 0.235 114.854 114.554 0.108 0.000 2.668 275 T HA -0.119 4.231 4.350 0.001 0.000 0.262 275 T C 2.144 176.906 174.700 0.102 0.000 1.045 275 T CA 1.724 63.882 62.100 0.097 0.000 1.152 275 T CB -0.261 68.655 68.868 0.079 0.000 0.864 275 T HN 0.448 nan 8.240 nan 0.000 0.419 276 K N 0.636 121.103 120.400 0.111 0.000 2.089 276 K HA -0.179 4.142 4.320 0.001 0.000 0.210 276 K C 2.001 178.671 176.600 0.116 0.000 1.048 276 K CA 1.584 57.934 56.287 0.106 0.000 0.926 276 K CB -1.101 31.470 32.500 0.118 0.000 0.714 276 K HN 0.653 nan 8.250 nan 0.000 0.448 277 Y N 0.555 120.880 120.300 0.041 0.000 2.184 277 Y HA -0.036 4.514 4.550 0.001 0.000 0.290 277 Y C 2.448 178.364 175.900 0.027 0.000 1.129 277 Y CA 1.201 59.321 58.100 0.033 0.000 1.144 277 Y CB -0.579 37.892 38.460 0.018 0.000 0.995 277 Y HN 0.165 nan 8.280 nan 0.000 0.513 278 A N -0.202 122.702 122.820 0.140 0.000 2.121 278 A HA -0.100 4.221 4.320 0.001 0.000 0.218 278 A C 2.125 179.703 177.584 -0.011 0.000 1.154 278 A CA 1.343 53.422 52.037 0.069 0.000 0.679 278 A CB -0.973 18.095 19.000 0.114 0.000 0.795 278 A HN 0.579 nan 8.150 nan 0.000 0.458 279 L N -0.781 120.436 121.223 -0.010 0.000 2.313 279 L HA -0.098 4.243 4.340 0.001 0.000 0.214 279 L C 2.568 179.401 176.870 -0.061 0.000 1.119 279 L CA 1.526 56.353 54.840 -0.023 0.000 0.809 279 L CB -0.118 41.943 42.059 0.003 0.000 0.933 279 L HN 0.764 nan 8.230 nan 0.000 0.449 280 E N -0.226 119.902 120.200 -0.119 0.000 2.330 280 E HA -0.050 4.301 4.350 0.001 0.000 0.200 280 E C 1.163 177.640 176.600 -0.205 0.000 0.922 280 E CA -0.457 55.859 56.400 -0.140 0.000 0.935 280 E CB 0.204 29.830 29.700 -0.123 0.000 0.917 280 E HN 0.090 nan 8.360 nan 0.000 0.491 281 R N 2.258 122.552 120.500 -0.343 0.000 2.442 281 R HA 0.117 4.458 4.340 0.001 0.000 0.291 281 R C -0.599 175.632 176.300 -0.115 0.000 1.069 281 R CA 0.012 55.932 56.100 -0.300 0.000 1.022 281 R CB 0.613 30.647 30.300 -0.443 0.000 0.976 281 R HN -0.049 nan 8.270 nan 0.000 0.443 282 K N 2.974 123.336 120.400 -0.064 0.000 2.156 282 K HA 0.435 4.756 4.320 0.001 0.000 0.254 282 K C -0.755 175.879 176.600 0.057 0.000 0.950 282 K CA -0.817 55.470 56.287 0.000 0.000 0.849 282 K CB 2.043 34.535 32.500 -0.013 0.000 1.100 282 K HN 0.817 nan 8.250 nan 0.000 0.434 283 T N -2.325 112.333 114.554 0.173 0.000 2.923 283 T HA 0.445 4.796 4.350 0.001 0.000 0.311 283 T C -0.154 174.784 174.700 0.396 0.000 1.183 283 T CA -0.835 61.381 62.100 0.193 0.000 1.020 283 T CB 0.292 69.347 68.868 0.312 0.000 1.165 283 T HN 0.565 nan 8.240 nan 0.000 0.482 284 F N 1.288 121.290 119.950 0.088 0.000 3.048 284 F HA -0.068 4.460 4.527 0.001 0.000 0.269 284 F C 1.745 177.593 175.800 0.081 0.000 0.960 284 F CA 1.462 59.509 58.000 0.079 0.000 0.909 284 F CB -1.905 37.149 39.000 0.091 0.000 0.837 284 F HN 1.573 nan 8.300 nan 0.000 0.768 285 G N -0.931 107.963 108.800 0.158 0.000 2.284 285 G HA2 -0.315 3.646 3.960 0.001 0.000 0.230 285 G HA3 -0.315 3.646 3.960 0.001 0.000 0.230 285 G C 0.319 175.251 174.900 0.053 0.000 1.021 285 G CA 0.249 45.406 45.100 0.095 0.000 0.619 285 G HN 0.686 nan 8.290 nan 0.000 0.510 286 K N 0.087 120.518 120.400 0.052 0.000 2.346 286 K HA 0.854 5.174 4.320 0.001 0.000 0.238 286 K C -0.135 176.407 176.600 -0.097 0.000 1.039 286 K CA -1.224 55.024 56.287 -0.065 0.000 0.861 286 K CB 1.806 34.211 32.500 -0.159 0.000 1.278 286 K HN 0.134 nan 8.250 nan 0.000 0.460 287 L N 1.868 123.016 121.223 -0.124 0.000 2.436 287 L HA 0.125 4.466 4.340 0.001 0.000 0.265 287 L C 1.612 178.399 176.870 -0.139 0.000 1.168 287 L CA -0.457 54.325 54.840 -0.097 0.000 0.815 287 L CB 0.382 42.396 42.059 -0.076 0.000 1.109 287 L HN 0.592 nan 8.230 nan 0.000 0.462 288 L N 1.972 123.179 121.223 -0.026 0.000 2.081 288 L HA -0.204 4.137 4.340 0.001 0.000 0.212 288 L C 2.212 179.088 176.870 0.010 0.000 1.080 288 L CA 1.279 56.168 54.840 0.082 0.000 0.754 288 L CB -0.585 41.558 42.059 0.140 0.000 0.893 288 L HN 0.733 nan 8.230 nan 0.000 0.433 289 V N -3.296 116.607 119.914 -0.019 0.000 3.078 289 V HA -0.147 3.974 4.120 0.001 0.000 0.265 289 V C 1.764 177.839 176.094 -0.031 0.000 1.122 289 V CA 1.274 63.576 62.300 0.004 0.000 1.141 289 V CB -0.626 31.206 31.823 0.015 0.000 0.735 289 V HN 0.456 nan 8.190 nan 0.000 0.498 290 E N -0.671 119.451 120.200 -0.131 0.000 2.435 290 E HA 0.027 4.378 4.350 0.001 0.000 0.195 290 E C 0.102 176.581 176.600 -0.203 0.000 1.029 290 E CA 0.054 56.354 56.400 -0.167 0.000 0.865 290 E CB -0.056 29.518 29.700 -0.209 0.000 0.833 290 E HN 0.717 nan 8.360 nan 0.000 0.510 291 H N 1.096 120.162 119.070 -0.008 0.000 2.690 291 H HA 0.060 4.617 4.556 0.001 0.000 0.314 291 H C 0.801 176.092 175.328 -0.061 0.000 1.069 291 H CA 0.120 56.141 56.048 -0.045 0.000 1.436 291 H CB 1.213 30.950 29.762 -0.041 0.000 1.462 291 H HN 0.137 nan 8.280 nan 0.000 0.511 292 Q N 2.886 122.681 119.800 -0.009 0.000 2.181 292 Q HA -0.146 4.195 4.340 0.001 0.000 0.205 292 Q C 1.951 177.820 176.000 -0.218 0.000 0.980 292 Q CA 1.414 57.121 55.803 -0.160 0.000 0.862 292 Q CB 0.184 28.714 28.738 -0.348 0.000 0.905 292 Q HN 0.825 nan 8.270 nan 0.000 0.429 293 A N 0.640 123.370 122.820 -0.151 0.000 1.902 293 A HA -0.189 4.131 4.320 0.001 0.000 0.217 293 A C 1.874 179.480 177.584 0.037 0.000 1.181 293 A CA 1.234 53.210 52.037 -0.101 0.000 0.623 293 A CB -0.498 18.453 19.000 -0.081 0.000 0.818 293 A HN 0.373 nan 8.150 nan 0.000 0.443 294 I N -0.569 120.046 120.570 0.074 0.000 2.202 294 I HA -0.134 4.036 4.170 0.001 0.000 0.242 294 I C 2.700 178.899 176.117 0.138 0.000 1.091 294 I CA 1.671 63.037 61.300 0.109 0.000 1.368 294 I CB -1.502 36.575 38.000 0.129 0.000 1.058 294 I HN 0.344 nan 8.210 nan 0.000 0.410 295 S N 0.755 116.548 115.700 0.155 0.000 2.365 295 S HA -0.205 4.266 4.470 0.001 0.000 0.225 295 S C 2.032 176.801 174.600 0.281 0.000 1.039 295 S CA 1.548 59.867 58.200 0.198 0.000 1.033 295 S CB -0.271 63.064 63.200 0.225 0.000 0.887 295 S HN 0.252 nan 8.310 nan 0.000 0.447 296 F N 1.478 121.442 119.950 0.023 0.000 2.134 296 F HA 0.007 4.534 4.527 0.001 0.000 0.299 296 F C 2.355 178.166 175.800 0.018 0.000 1.097 296 F CA 0.951 58.961 58.000 0.017 0.000 1.264 296 F CB -0.802 38.206 39.000 0.014 0.000 1.001 296 F HN 0.236 nan 8.300 nan 0.000 0.479 297 M N -1.102 118.628 119.600 0.217 0.000 2.080 297 M HA -0.239 4.242 4.480 0.001 0.000 0.260 297 M C 2.109 178.460 176.300 0.085 0.000 1.068 297 M CA 1.300 56.672 55.300 0.119 0.000 1.109 297 M CB -0.595 32.061 32.600 0.093 0.000 1.342 297 M HN 0.052 nan 8.290 nan 0.000 0.405 298 L N 0.100 121.378 121.223 0.092 0.000 2.083 298 L HA -0.119 4.222 4.340 0.001 0.000 0.209 298 L C 2.763 179.661 176.870 0.046 0.000 1.083 298 L CA 1.987 56.868 54.840 0.068 0.000 0.752 298 L CB -1.819 40.285 42.059 0.075 0.000 0.899 298 L HN 0.265 nan 8.230 nan 0.000 0.433 299 A N -0.423 122.420 122.820 0.038 0.000 1.877 299 A HA -0.205 4.116 4.320 0.001 0.000 0.216 299 A C 2.178 179.751 177.584 -0.018 0.000 1.186 299 A CA 1.596 53.624 52.037 -0.014 0.000 0.620 299 A CB -0.392 18.557 19.000 -0.084 0.000 0.822 299 A HN 0.526 nan 8.150 nan 0.000 0.443 300 E N -0.394 119.803 120.200 -0.004 0.000 2.072 300 E HA -0.161 4.189 4.350 0.001 0.000 0.191 300 E C 2.094 178.706 176.600 0.020 0.000 0.985 300 E CA 1.336 57.737 56.400 0.003 0.000 0.801 300 E CB -0.375 29.335 29.700 0.017 0.000 0.750 300 E HN 0.675 nan 8.360 nan 0.000 0.452 301 M N 0.990 120.604 119.600 0.024 0.000 2.106 301 M HA -0.199 4.282 4.480 0.001 0.000 0.259 301 M C 2.547 178.863 176.300 0.027 0.000 1.068 301 M CA 1.709 57.023 55.300 0.023 0.000 1.100 301 M CB -0.417 32.200 32.600 0.027 0.000 1.351 301 M HN 0.135 nan 8.290 nan 0.000 0.404 302 A N 0.112 122.946 122.820 0.024 0.000 1.898 302 A HA -0.119 4.202 4.320 0.001 0.000 0.216 302 A C 2.146 179.743 177.584 0.021 0.000 1.181 302 A CA 1.475 53.525 52.037 0.021 0.000 0.620 302 A CB -0.556 18.451 19.000 0.011 0.000 0.819 302 A HN 0.430 nan 8.150 nan 0.000 0.442 303 M N -0.414 119.197 119.600 0.017 0.000 2.065 303 M HA -0.207 4.273 4.480 0.001 0.000 0.259 303 M C 2.113 178.462 176.300 0.082 0.000 1.069 303 M CA 2.013 57.330 55.300 0.028 0.000 1.110 303 M CB -0.334 32.279 32.600 0.021 0.000 1.328 303 M HN 0.306 nan 8.290 nan 0.000 0.405 304 K N -0.582 119.877 120.400 0.099 0.000 2.147 304 K HA -0.105 4.215 4.320 0.001 0.000 0.205 304 K C 1.812 178.511 176.600 0.166 0.000 1.049 304 K CA 1.146 57.534 56.287 0.168 0.000 0.936 304 K CB -0.223 32.299 32.500 0.037 0.000 0.722 304 K HN 0.195 nan 8.250 nan 0.000 0.446 305 V N 1.683 121.651 119.914 0.090 0.000 2.346 305 V HA -0.172 3.948 4.120 0.001 0.000 0.244 305 V C 2.173 178.326 176.094 0.098 0.000 1.037 305 V CA 1.539 63.891 62.300 0.085 0.000 1.029 305 V CB -0.281 31.580 31.823 0.064 0.000 0.663 305 V HN 0.263 nan 8.190 nan 0.000 0.454 306 E N 0.127 120.365 120.200 0.063 0.000 2.058 306 E HA -0.223 4.127 4.350 0.001 0.000 0.194 306 E C 2.180 178.795 176.600 0.025 0.000 0.997 306 E CA 1.244 57.656 56.400 0.020 0.000 0.801 306 E CB -0.356 29.332 29.700 -0.020 0.000 0.746 306 E HN 0.328 nan 8.360 nan 0.000 0.450 307 L N 0.692 121.960 121.223 0.075 0.000 2.056 307 L HA -0.076 4.264 4.340 0.001 0.000 0.207 307 L C 2.420 179.368 176.870 0.130 0.000 1.078 307 L CA 1.638 56.498 54.840 0.034 0.000 0.749 307 L CB -1.399 40.648 42.059 -0.020 0.000 0.901 307 L HN 0.031 nan 8.230 nan 0.000 0.433 308 A N -0.742 122.306 122.820 0.381 0.000 1.933 308 A HA -0.250 4.070 4.320 0.001 0.000 0.218 308 A C 2.534 180.243 177.584 0.208 0.000 1.175 308 A CA 1.764 54.048 52.037 0.411 0.000 0.628 308 A CB -0.532 18.655 19.000 0.311 0.000 0.814 308 A HN 0.353 nan 8.150 nan 0.000 0.444 309 R N -0.945 119.614 120.500 0.099 0.000 2.080 309 R HA -0.124 4.216 4.340 0.001 0.000 0.236 309 R C 2.249 178.335 176.300 -0.357 0.000 1.137 309 R CA 2.062 58.080 56.100 -0.138 0.000 0.943 309 R CB -0.343 29.930 30.300 -0.044 0.000 0.846 309 R HN 0.547 nan 8.270 nan 0.000 0.431 310 M N 0.190 119.695 119.600 -0.158 0.000 2.149 310 M HA -0.204 4.276 4.480 0.001 0.000 0.261 310 M C 2.499 178.734 176.300 -0.108 0.000 1.064 310 M CA 2.052 57.283 55.300 -0.115 0.000 1.102 310 M CB -0.265 32.300 32.600 -0.059 0.000 1.369 310 M HN 0.327 nan 8.290 nan 0.000 0.408 311 S N 0.674 116.340 115.700 -0.057 0.000 2.359 311 S HA -0.222 4.248 4.470 0.001 0.000 0.224 311 S C 1.889 176.527 174.600 0.063 0.000 1.035 311 S CA 1.726 59.941 58.200 0.024 0.000 1.018 311 S CB -0.737 62.513 63.200 0.084 0.000 0.876 311 S HN 0.653 nan 8.310 nan 0.000 0.448 312 Y N 1.092 121.430 120.300 0.063 0.000 2.243 312 Y HA 0.281 4.832 4.550 0.001 0.000 0.293 312 Y C 2.380 178.285 175.900 0.008 0.000 1.124 312 Y CA 0.779 58.899 58.100 0.034 0.000 1.159 312 Y CB -1.183 37.279 38.460 0.004 0.000 1.008 312 Y HN 0.240 nan 8.280 nan 0.000 0.527 313 Q N 0.297 119.732 119.800 -0.609 0.000 2.082 313 Q HA -0.314 4.027 4.340 0.001 0.000 0.211 313 Q C 2.393 178.452 176.000 0.098 0.000 1.002 313 Q CA 2.474 58.104 55.803 -0.289 0.000 0.868 313 Q CB -0.314 28.263 28.738 -0.268 0.000 0.931 313 Q HN 0.332 nan 8.270 nan 0.000 0.414 314 R N 0.512 121.027 120.500 0.024 0.000 2.103 314 R HA -0.156 4.185 4.340 0.001 0.000 0.242 314 R C 1.888 178.239 176.300 0.084 0.000 1.142 314 R CA 1.922 58.018 56.100 -0.008 0.000 0.960 314 R CB -0.840 29.392 30.300 -0.113 0.000 0.858 314 R HN 0.321 nan 8.270 nan 0.000 0.439 315 A N -0.350 122.558 122.820 0.146 0.000 1.929 315 A HA 0.104 4.425 4.320 0.001 0.000 0.216 315 A C 2.313 180.031 177.584 0.223 0.000 1.176 315 A CA 1.521 53.684 52.037 0.210 0.000 0.628 315 A CB -0.830 18.304 19.000 0.223 0.000 0.816 315 A HN 0.454 nan 8.150 nan 0.000 0.444 316 A N -1.552 121.418 122.820 0.250 0.000 1.897 316 A HA -0.071 4.250 4.320 0.001 0.000 0.215 316 A C 1.953 179.736 177.584 0.331 0.000 1.181 316 A CA 1.319 53.514 52.037 0.264 0.000 0.620 316 A CB -0.913 18.236 19.000 0.249 0.000 0.821 316 A HN 0.799 nan 8.150 nan 0.000 0.443 317 W N 1.382 122.831 121.300 0.248 0.000 2.317 317 W HA -0.243 4.418 4.660 0.001 0.000 0.318 317 W C 2.039 178.578 176.519 0.032 0.000 1.227 317 W CA 2.259 59.676 57.345 0.120 0.000 1.269 317 W CB 0.002 29.480 29.460 0.030 0.000 1.155 317 W HN 0.364 nan 8.180 nan 0.000 0.484 318 E N -0.146 120.216 120.200 0.270 0.000 2.070 318 E HA -0.270 4.080 4.350 0.001 0.000 0.197 318 E C 2.190 178.709 176.600 -0.136 0.000 1.004 318 E CA 1.876 58.295 56.400 0.032 0.000 0.805 318 E CB -1.377 28.452 29.700 0.216 0.000 0.744 318 E HN 0.385 nan 8.360 nan 0.000 0.451 319 V N 1.715 121.615 119.914 -0.023 0.000 2.379 319 V HA -0.198 3.923 4.120 0.001 0.000 0.245 319 V C 1.574 177.603 176.094 -0.108 0.000 1.044 319 V CA 1.967 64.246 62.300 -0.036 0.000 1.036 319 V CB -0.286 31.556 31.823 0.032 0.000 0.664 319 V HN 0.044 nan 8.190 nan 0.000 0.453 320 D N 0.213 120.544 120.400 -0.114 0.000 2.149 320 D HA -0.164 4.476 4.640 0.001 0.000 0.194 320 D C 2.335 178.467 176.300 -0.280 0.000 1.001 320 D CA 1.974 55.886 54.000 -0.148 0.000 0.849 320 D CB -0.319 40.428 40.800 -0.089 0.000 0.939 320 D HN 0.453 nan 8.370 nan 0.000 0.449 321 S N -1.283 114.107 115.700 -0.516 0.000 2.547 321 S HA 0.094 4.565 4.470 0.001 0.000 0.235 321 S C 1.581 175.999 174.600 -0.303 0.000 0.980 321 S CA 0.916 58.785 58.200 -0.553 0.000 0.941 321 S CB 0.118 62.730 63.200 -0.981 0.000 0.763 321 S HN 0.528 nan 8.310 nan 0.000 0.532 322 G N 1.199 109.876 108.800 -0.206 0.000 2.157 322 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 322 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 322 G C -0.050 174.801 174.900 -0.081 0.000 0.979 322 G CA -0.182 44.848 45.100 -0.117 0.000 0.650 322 G HN 0.479 nan 8.290 nan 0.000 0.529 323 R N -0.075 120.375 120.500 -0.084 0.000 2.528 323 R HA 0.660 5.001 4.340 0.001 0.000 0.271 323 R C 0.809 177.121 176.300 0.020 0.000 1.056 323 R CA -0.715 55.377 56.100 -0.014 0.000 1.117 323 R CB 0.561 30.877 30.300 0.027 0.000 1.085 323 R HN 0.321 nan 8.270 nan 0.000 0.530 324 R N 2.118 122.644 120.500 0.043 0.000 2.484 324 R HA -0.063 4.278 4.340 0.001 0.000 0.293 324 R C -0.100 176.276 176.300 0.126 0.000 1.023 324 R CA 0.263 56.404 56.100 0.067 0.000 1.037 324 R CB 0.329 30.664 30.300 0.059 0.000 0.951 324 R HN 0.847 nan 8.270 nan 0.000 0.418 325 N N 2.942 121.729 118.700 0.145 0.000 2.234 325 N HA -0.020 4.721 4.740 0.001 0.000 0.227 325 N C 0.213 175.861 175.510 0.229 0.000 1.151 325 N CA -0.208 52.979 53.050 0.229 0.000 0.865 325 N CB 0.526 39.141 38.487 0.214 0.000 1.066 325 N HN 0.513 nan 8.380 nan 0.000 0.515 326 T N 0.453 115.114 114.554 0.179 0.000 2.620 326 T HA -0.263 4.087 4.350 0.001 0.000 0.267 326 T C 1.233 176.045 174.700 0.187 0.000 1.044 326 T CA 2.016 64.213 62.100 0.162 0.000 1.161 326 T CB -0.574 68.377 68.868 0.139 0.000 0.862 326 T HN 0.443 nan 8.240 nan 0.000 0.438 327 Y N 0.779 121.104 120.300 0.042 0.000 2.089 327 Y HA -0.208 4.343 4.550 0.001 0.000 0.282 327 Y C 2.252 178.131 175.900 -0.036 0.000 1.139 327 Y CA 1.115 59.187 58.100 -0.047 0.000 1.123 327 Y CB -0.826 37.532 38.460 -0.171 0.000 0.980 327 Y HN 0.219 nan 8.280 nan 0.000 0.493 328 Y N 0.133 120.487 120.300 0.091 0.000 2.128 328 Y HA -0.244 4.306 4.550 0.001 0.000 0.284 328 Y C 2.767 178.674 175.900 0.011 0.000 1.154 328 Y CA 1.496 59.588 58.100 -0.013 0.000 1.149 328 Y CB -1.346 37.192 38.460 0.129 0.000 0.976 328 Y HN 0.276 nan 8.280 nan 0.000 0.505 329 A N -0.868 122.075 122.820 0.205 0.000 1.892 329 A HA -0.231 4.089 4.320 0.001 0.000 0.218 329 A C 2.489 180.119 177.584 0.076 0.000 1.188 329 A CA 2.263 54.382 52.037 0.136 0.000 0.631 329 A CB -1.126 17.945 19.000 0.117 0.000 0.822 329 A HN 0.396 nan 8.150 nan 0.000 0.447 330 S N -0.680 115.046 115.700 0.044 0.000 2.423 330 S HA -0.011 4.460 4.470 0.001 0.000 0.231 330 S C 1.733 176.329 174.600 -0.005 0.000 1.014 330 S CA 1.097 59.305 58.200 0.014 0.000 0.965 330 S CB -0.427 62.785 63.200 0.020 0.000 0.785 330 S HN 0.538 nan 8.310 nan 0.000 0.495 331 I N 1.291 121.828 120.570 -0.056 0.000 2.233 331 I HA -0.149 4.021 4.170 0.001 0.000 0.243 331 I C 2.686 178.849 176.117 0.078 0.000 1.093 331 I CA 0.954 62.228 61.300 -0.044 0.000 1.380 331 I CB -0.549 37.356 38.000 -0.160 0.000 1.067 331 I HN 0.249 nan 8.210 nan 0.000 0.413 332 A N 0.866 123.748 122.820 0.102 0.000 1.851 332 A HA -0.256 4.064 4.320 0.001 0.000 0.216 332 A C 2.395 180.066 177.584 0.144 0.000 1.195 332 A CA 1.734 53.870 52.037 0.165 0.000 0.622 332 A CB -0.579 18.534 19.000 0.188 0.000 0.831 332 A HN 0.187 nan 8.150 nan 0.000 0.444 333 K N -0.239 120.214 120.400 0.088 0.000 2.074 333 K HA -0.152 4.169 4.320 0.001 0.000 0.209 333 K C 2.239 178.879 176.600 0.066 0.000 1.048 333 K CA 1.587 57.908 56.287 0.057 0.000 0.926 333 K CB -0.589 31.918 32.500 0.012 0.000 0.713 333 K HN 0.428 nan 8.250 nan 0.000 0.444 334 A N 0.262 123.127 122.820 0.074 0.000 1.855 334 A HA -0.158 4.162 4.320 0.001 0.000 0.215 334 A C 2.144 179.794 177.584 0.110 0.000 1.191 334 A CA 1.359 53.442 52.037 0.077 0.000 0.613 334 A CB -0.831 18.211 19.000 0.072 0.000 0.829 334 A HN 0.372 nan 8.150 nan 0.000 0.442 335 F N 0.864 120.816 119.950 0.004 0.000 2.146 335 F HA 0.024 4.552 4.527 0.001 0.000 0.298 335 F C 2.530 178.336 175.800 0.011 0.000 1.096 335 F CA 1.032 59.036 58.000 0.006 0.000 1.275 335 F CB -0.439 38.564 39.000 0.005 0.000 1.008 335 F HN 0.251 nan 8.300 nan 0.000 0.480 336 A N 0.449 123.296 122.820 0.045 0.000 1.865 336 A HA -0.102 4.218 4.320 0.001 0.000 0.217 336 A C 2.527 180.019 177.584 -0.153 0.000 1.191 336 A CA 1.899 53.902 52.037 -0.057 0.000 0.623 336 A CB -1.843 17.171 19.000 0.024 0.000 0.826 336 A HN 0.504 nan 8.150 nan 0.000 0.444 337 G N -0.330 108.427 108.800 -0.072 0.000 2.476 337 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 337 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 337 G C 1.138 175.998 174.900 -0.066 0.000 1.164 337 G CA 1.431 46.521 45.100 -0.016 0.000 0.768 337 G HN 0.479 nan 8.290 nan 0.000 0.560 338 D N 0.510 120.837 120.400 -0.121 0.000 2.144 338 D HA -0.109 4.531 4.640 0.001 0.000 0.199 338 D C 2.467 178.637 176.300 -0.217 0.000 0.984 338 D CA 1.235 55.149 54.000 -0.144 0.000 0.834 338 D CB -0.221 40.488 40.800 -0.152 0.000 0.955 338 D HN 0.542 nan 8.370 nan 0.000 0.465 339 I N -1.959 118.393 120.570 -0.363 0.000 3.059 339 I HA 0.208 4.378 4.170 0.001 0.000 0.270 339 I C 1.946 177.950 176.117 -0.187 0.000 1.238 339 I CA 0.439 61.536 61.300 -0.339 0.000 1.478 339 I CB -0.480 37.204 38.000 -0.527 0.000 1.097 339 I HN -0.125 nan 8.210 nan 0.000 0.455 340 A N 1.580 124.303 122.820 -0.161 0.000 1.873 340 A HA -0.160 4.161 4.320 0.001 0.000 0.215 340 A C 2.047 179.596 177.584 -0.058 0.000 1.186 340 A CA 2.047 54.019 52.037 -0.107 0.000 0.616 340 A CB -1.139 17.781 19.000 -0.133 0.000 0.823 340 A HN 0.536 nan 8.150 nan 0.000 0.442 341 N N -0.111 118.563 118.700 -0.044 0.000 2.025 341 N HA -0.201 4.540 4.740 0.001 0.000 0.194 341 N C 1.945 177.434 175.510 -0.035 0.000 1.044 341 N CA 1.925 54.959 53.050 -0.026 0.000 0.851 341 N CB -0.370 38.103 38.487 -0.022 0.000 1.036 341 N HN 0.612 nan 8.380 nan 0.000 0.422 342 Q N -0.184 119.585 119.800 -0.052 0.000 2.118 342 Q HA -0.208 4.133 4.340 0.001 0.000 0.211 342 Q C 1.919 177.900 176.000 -0.033 0.000 0.998 342 Q CA 1.380 57.157 55.803 -0.045 0.000 0.872 342 Q CB -0.296 28.403 28.738 -0.065 0.000 0.925 342 Q HN 0.301 nan 8.270 nan 0.000 0.414 343 L N -0.094 121.105 121.223 -0.041 0.000 2.109 343 L HA -0.131 4.209 4.340 0.001 0.000 0.207 343 L C 2.325 179.184 176.870 -0.018 0.000 1.086 343 L CA 1.509 56.333 54.840 -0.025 0.000 0.760 343 L CB -0.708 41.333 42.059 -0.030 0.000 0.910 343 L HN 0.183 nan 8.230 nan 0.000 0.437 344 A N -1.487 121.320 122.820 -0.021 0.000 1.883 344 A HA -0.291 4.029 4.320 0.001 0.000 0.217 344 A C 2.494 180.073 177.584 -0.008 0.000 1.186 344 A CA 2.559 54.587 52.037 -0.015 0.000 0.624 344 A CB -1.149 17.845 19.000 -0.011 0.000 0.822 344 A HN 0.390 nan 8.150 nan 0.000 0.444 345 T N -0.881 113.669 114.554 -0.006 0.000 2.777 345 T HA -0.130 4.220 4.350 0.001 0.000 0.266 345 T C 1.554 176.254 174.700 -0.001 0.000 1.040 345 T CA 1.757 63.858 62.100 0.002 0.000 1.141 345 T CB -0.546 68.323 68.868 0.001 0.000 0.868 345 T HN 0.447 nan 8.240 nan 0.000 0.444 346 D N 0.930 121.328 120.400 -0.003 0.000 2.178 346 D HA 0.013 4.653 4.640 0.001 0.000 0.201 346 D C 2.267 178.567 176.300 -0.000 0.000 0.980 346 D CA 1.179 55.180 54.000 0.002 0.000 0.842 346 D CB -0.485 40.320 40.800 0.008 0.000 0.948 346 D HN 0.515 nan 8.370 nan 0.000 0.472 347 A N 0.513 123.329 122.820 -0.007 0.000 1.877 347 A HA -0.136 4.185 4.320 0.001 0.000 0.216 347 A C 2.541 180.098 177.584 -0.046 0.000 1.186 347 A CA 1.207 53.233 52.037 -0.019 0.000 0.620 347 A CB -0.820 18.168 19.000 -0.020 0.000 0.822 347 A HN 0.131 nan 8.150 nan 0.000 0.443 348 V N -0.051 119.845 119.914 -0.030 0.000 2.252 348 V HA -0.338 3.783 4.120 0.001 0.000 0.249 348 V C 2.785 178.849 176.094 -0.050 0.000 1.056 348 V CA 2.575 64.858 62.300 -0.028 0.000 1.022 348 V CB -0.823 31.018 31.823 0.031 0.000 0.641 348 V HN 0.715 nan 8.190 nan 0.000 0.445 349 Q N 0.098 119.881 119.800 -0.028 0.000 2.014 349 Q HA -0.217 4.124 4.340 0.001 0.000 0.207 349 Q C 1.933 177.916 176.000 -0.030 0.000 0.993 349 Q CA 2.257 58.043 55.803 -0.028 0.000 0.850 349 Q CB -0.618 28.113 28.738 -0.012 0.000 0.916 349 Q HN 0.648 nan 8.270 nan 0.000 0.417 350 I N -0.313 120.248 120.570 -0.014 0.000 2.315 350 I HA -0.266 3.904 4.170 0.001 0.000 0.251 350 I C 1.430 177.540 176.117 -0.013 0.000 1.125 350 I CA 0.645 61.961 61.300 0.027 0.000 1.392 350 I CB -0.114 37.924 38.000 0.062 0.000 1.065 350 I HN 0.204 nan 8.210 nan 0.000 0.424 351 L N 0.361 121.459 121.223 -0.209 0.000 2.610 351 L HA 0.160 4.501 4.340 0.001 0.000 0.232 351 L C 1.420 178.089 176.870 -0.334 0.000 1.149 351 L CA 0.833 55.323 54.840 -0.583 0.000 0.872 351 L CB -1.215 40.360 42.059 -0.806 0.000 0.992 351 L HN 0.388 nan 8.230 nan 0.000 0.447 352 G N -0.469 108.253 108.800 -0.130 0.000 2.578 352 G HA2 -0.339 3.622 3.960 0.001 0.000 0.275 352 G HA3 -0.339 3.622 3.960 0.001 0.000 0.275 352 G C 1.091 175.939 174.900 -0.087 0.000 1.271 352 G CA 0.008 45.063 45.100 -0.074 0.000 0.941 352 G HN 0.398 nan 8.290 nan 0.000 0.564 353 G N -0.209 108.558 108.800 -0.055 0.000 2.545 353 G HA2 -0.339 3.622 3.960 0.001 0.000 0.222 353 G HA3 -0.339 3.622 3.960 0.001 0.000 0.222 353 G C 1.596 176.485 174.900 -0.018 0.000 1.126 353 G CA 1.727 46.818 45.100 -0.014 0.000 0.754 353 G HN 0.767 nan 8.290 nan 0.000 0.583 354 N N 1.052 119.653 118.700 -0.166 0.000 2.149 354 N HA -0.112 4.628 4.740 0.001 0.000 0.188 354 N C 2.387 177.724 175.510 -0.290 0.000 1.019 354 N CA 1.333 54.153 53.050 -0.385 0.000 0.857 354 N CB -0.601 37.334 38.487 -0.920 0.000 0.997 354 N HN 0.355 nan 8.380 nan 0.000 0.426 355 G N -0.154 108.501 108.800 -0.242 0.000 2.432 355 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 355 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 355 G C 1.184 176.123 174.900 0.065 0.000 1.135 355 G CA 0.044 45.072 45.100 -0.121 0.000 0.767 355 G HN 0.259 nan 8.290 nan 0.000 0.550 356 F N 1.384 121.289 119.950 -0.074 0.000 2.748 356 F HA 0.246 4.774 4.527 0.001 0.000 0.299 356 F C 1.089 176.890 175.800 0.001 0.000 1.154 356 F CA -0.746 57.234 58.000 -0.033 0.000 1.446 356 F CB -0.086 38.894 39.000 -0.033 0.000 1.112 356 F HN 0.017 nan 8.300 nan 0.000 0.584 357 N N -0.224 118.523 118.700 0.079 0.000 2.524 357 N HA -0.014 4.727 4.740 0.001 0.000 0.283 357 N C 0.949 176.474 175.510 0.025 0.000 1.142 357 N CA 0.196 53.281 53.050 0.058 0.000 0.984 357 N CB 1.572 40.185 38.487 0.210 0.000 1.155 357 N HN -0.054 nan 8.380 nan 0.000 0.467 358 T N 1.595 116.129 114.554 -0.034 0.000 2.881 358 T HA -0.089 4.262 4.350 0.001 0.000 0.270 358 T C 1.076 175.752 174.700 -0.040 0.000 1.068 358 T CA 1.148 63.218 62.100 -0.049 0.000 1.131 358 T CB 0.032 68.859 68.868 -0.067 0.000 0.871 358 T HN 0.561 nan 8.240 nan 0.000 0.479 359 E N -0.184 119.989 120.200 -0.045 0.000 2.427 359 E HA 0.014 4.364 4.350 0.001 0.000 0.196 359 E C -0.192 176.228 176.600 -0.300 0.000 1.028 359 E CA 0.398 56.690 56.400 -0.180 0.000 0.864 359 E CB 0.028 29.575 29.700 -0.255 0.000 0.813 359 E HN 0.572 nan 8.360 nan 0.000 0.514 360 Y N 1.189 121.465 120.300 -0.039 0.000 2.376 360 Y HA 0.149 4.700 4.550 0.001 0.000 0.325 360 Y C -1.251 174.616 175.900 -0.057 0.000 1.199 360 Y CA -2.333 55.740 58.100 -0.045 0.000 1.206 360 Y CB 0.860 39.279 38.460 -0.067 0.000 1.229 360 Y HN -0.156 nan 8.280 nan 0.000 0.480 361 P HA -0.077 nan 4.420 nan 0.000 0.241 361 P C 0.987 178.285 177.300 -0.003 0.000 1.191 361 P CA 0.845 63.951 63.100 0.009 0.000 0.771 361 P CB 0.121 31.816 31.700 -0.009 0.000 0.929 362 V N -0.767 119.154 119.914 0.012 0.000 2.488 362 V HA -0.171 3.950 4.120 0.001 0.000 0.246 362 V C 2.403 178.487 176.094 -0.016 0.000 1.046 362 V CA 1.672 63.963 62.300 -0.016 0.000 1.053 362 V CB -1.734 30.069 31.823 -0.034 0.000 0.679 362 V HN 0.104 nan 8.190 nan 0.000 0.458 363 E N 2.445 122.636 120.200 -0.015 0.000 2.118 363 E HA -0.268 4.083 4.350 0.001 0.000 0.195 363 E C 2.105 178.681 176.600 -0.040 0.000 0.992 363 E CA 2.014 58.395 56.400 -0.032 0.000 0.804 363 E CB -0.750 28.897 29.700 -0.088 0.000 0.741 363 E HN 0.695 nan 8.360 nan 0.000 0.458 364 K N 0.951 121.327 120.400 -0.039 0.000 2.074 364 K HA -0.166 4.154 4.320 0.001 0.000 0.209 364 K C 2.084 178.667 176.600 -0.029 0.000 1.048 364 K CA 1.740 58.004 56.287 -0.037 0.000 0.926 364 K CB -0.251 32.230 32.500 -0.033 0.000 0.713 364 K HN 0.278 nan 8.250 nan 0.000 0.444 365 L N 0.503 121.710 121.223 -0.028 0.000 2.046 365 L HA -0.169 4.171 4.340 0.001 0.000 0.208 365 L C 2.831 179.695 176.870 -0.010 0.000 1.077 365 L CA 1.334 56.161 54.840 -0.021 0.000 0.747 365 L CB -0.440 41.598 42.059 -0.035 0.000 0.896 365 L HN 0.378 nan 8.230 nan 0.000 0.432 366 M N -0.048 119.545 119.600 -0.013 0.000 2.108 366 M HA -0.235 4.246 4.480 0.001 0.000 0.261 366 M C 2.458 178.749 176.300 -0.015 0.000 1.066 366 M CA 1.843 57.139 55.300 -0.007 0.000 1.107 366 M CB -0.051 32.551 32.600 0.003 0.000 1.356 366 M HN 0.067 nan 8.290 nan 0.000 0.406 367 R N -0.075 120.409 120.500 -0.027 0.000 2.073 367 R HA -0.090 4.250 4.340 0.001 0.000 0.229 367 R C 1.747 178.016 176.300 -0.052 0.000 1.120 367 R CA 1.489 57.564 56.100 -0.043 0.000 0.967 367 R CB -0.495 29.775 30.300 -0.050 0.000 0.862 367 R HN 0.443 nan 8.270 nan 0.000 0.436 368 D N 0.954 121.333 120.400 -0.035 0.000 2.144 368 D HA -0.103 4.538 4.640 0.001 0.000 0.199 368 D C 1.787 178.081 176.300 -0.010 0.000 0.984 368 D CA 1.421 55.401 54.000 -0.035 0.000 0.834 368 D CB -0.177 40.630 40.800 0.011 0.000 0.955 368 D HN 0.228 nan 8.370 nan 0.000 0.465 369 A N 0.728 123.576 122.820 0.046 0.000 2.015 369 A HA -0.170 4.151 4.320 0.001 0.000 0.219 369 A C 2.041 179.679 177.584 0.089 0.000 1.163 369 A CA 1.449 53.571 52.037 0.142 0.000 0.646 369 A CB -0.313 18.734 19.000 0.078 0.000 0.806 369 A HN 0.036 nan 8.150 nan 0.000 0.448 370 K N -0.032 120.356 120.400 -0.021 0.000 2.152 370 K HA -0.118 4.203 4.320 0.001 0.000 0.206 370 K C 1.450 177.975 176.600 -0.124 0.000 1.048 370 K CA 1.320 57.573 56.287 -0.057 0.000 0.933 370 K CB -0.546 31.904 32.500 -0.083 0.000 0.721 370 K HN 0.355 nan 8.250 nan 0.000 0.447 371 I N 0.207 120.615 120.570 -0.270 0.000 2.361 371 I HA -0.200 3.971 4.170 0.001 0.000 0.251 371 I C 1.083 176.967 176.117 -0.388 0.000 1.133 371 I CA 1.261 62.253 61.300 -0.512 0.000 1.413 371 I CB -0.347 37.127 38.000 -0.876 0.000 1.073 371 I HN 0.183 nan 8.210 nan 0.000 0.424 372 Y N 0.300 120.584 120.300 -0.027 0.000 2.483 372 Y HA -0.162 4.388 4.550 0.001 0.000 0.291 372 Y C 2.320 178.264 175.900 0.074 0.000 1.143 372 Y CA 1.107 59.288 58.100 0.136 0.000 1.289 372 Y CB -0.658 37.843 38.460 0.069 0.000 0.983 372 Y HN 0.343 nan 8.280 nan 0.000 0.556 373 Q N -0.984 118.886 119.800 0.116 0.000 2.360 373 Q HA 0.054 4.395 4.340 0.001 0.000 0.202 373 Q C 1.186 177.204 176.000 0.029 0.000 0.915 373 Q CA 0.296 56.135 55.803 0.060 0.000 0.943 373 Q CB 0.412 29.161 28.738 0.019 0.000 1.064 373 Q HN 0.471 nan 8.270 nan 0.000 0.511 374 I N -0.873 119.713 120.570 0.027 0.000 3.345 374 I HA 0.037 4.207 4.170 0.001 0.000 0.258 374 I C 0.754 176.928 176.117 0.095 0.000 1.134 374 I CA 0.306 61.603 61.300 -0.006 0.000 1.457 374 I CB -0.610 37.314 38.000 -0.127 0.000 1.425 374 I HN 0.021 nan 8.210 nan 0.000 0.461 375 Y N 1.685 121.891 120.300 -0.157 0.000 2.458 375 Y HA 0.488 5.039 4.550 0.001 0.000 0.322 375 Y C 0.559 176.371 175.900 -0.146 0.000 1.259 375 Y CA -2.389 55.623 58.100 -0.147 0.000 1.302 375 Y CB 0.068 38.434 38.460 -0.156 0.000 1.314 375 Y HN 0.160 nan 8.280 nan 0.000 0.509 376 E N 0.810 120.788 120.200 -0.370 0.000 2.389 376 E HA -0.136 4.214 4.350 0.001 0.000 0.243 376 E C 0.235 176.612 176.600 -0.373 0.000 1.154 376 E CA 1.578 57.673 56.400 -0.510 0.000 0.723 376 E CB -1.601 27.711 29.700 -0.647 0.000 1.261 376 E HN 1.543 nan 8.360 nan 0.000 0.390 377 G N 0.059 108.705 108.800 -0.258 0.000 3.285 377 G HA2 -0.207 3.753 3.960 0.001 0.000 0.685 377 G HA3 -0.207 3.753 3.960 0.001 0.000 0.685 377 G C 0.329 175.190 174.900 -0.065 0.000 0.938 377 G CA 0.297 45.300 45.100 -0.162 0.000 0.778 377 G HN 0.653 nan 8.290 nan 0.000 0.515 378 T N 0.553 115.089 114.554 -0.030 0.000 2.726 378 T HA 0.586 4.936 4.350 0.001 0.000 0.294 378 T C 1.874 176.574 174.700 -0.000 0.000 1.013 378 T CA 0.609 62.705 62.100 -0.006 0.000 0.996 378 T CB 1.262 70.127 68.868 -0.005 0.000 1.016 378 T HN 1.007 nan 8.240 nan 0.000 0.529 379 S N 0.852 116.557 115.700 0.008 0.000 2.353 379 S HA -0.180 4.290 4.470 0.001 0.000 0.222 379 S C 2.269 176.877 174.600 0.013 0.000 1.035 379 S CA 1.583 59.791 58.200 0.013 0.000 1.025 379 S CB -0.638 62.570 63.200 0.012 0.000 0.902 379 S HN 0.755 nan 8.310 nan 0.000 0.440 380 Q N 0.934 120.741 119.800 0.011 0.000 2.045 380 Q HA -0.070 4.270 4.340 0.001 0.000 0.206 380 Q C 2.126 178.137 176.000 0.018 0.000 0.991 380 Q CA 1.336 57.149 55.803 0.015 0.000 0.851 380 Q CB -0.506 28.241 28.738 0.015 0.000 0.911 380 Q HN 0.393 nan 8.270 nan 0.000 0.418 381 I N 0.422 121.000 120.570 0.013 0.000 2.226 381 I HA -0.239 3.931 4.170 0.001 0.000 0.245 381 I C 2.026 178.150 176.117 0.013 0.000 1.100 381 I CA 1.269 62.577 61.300 0.014 0.000 1.374 381 I CB -1.066 36.934 38.000 0.000 0.000 1.057 381 I HN 0.309 nan 8.210 nan 0.000 0.413 382 Q N 0.770 120.572 119.800 0.003 0.000 2.045 382 Q HA -0.205 4.135 4.340 0.001 0.000 0.206 382 Q C 2.361 178.375 176.000 0.022 0.000 0.991 382 Q CA 1.683 57.490 55.803 0.007 0.000 0.851 382 Q CB -0.580 28.163 28.738 0.009 0.000 0.911 382 Q HN 0.490 nan 8.270 nan 0.000 0.418 383 R N 0.092 120.606 120.500 0.024 0.000 2.091 383 R HA -0.082 4.259 4.340 0.001 0.000 0.238 383 R C 2.557 178.881 176.300 0.040 0.000 1.136 383 R CA 1.001 57.117 56.100 0.028 0.000 0.959 383 R CB -0.481 29.833 30.300 0.023 0.000 0.856 383 R HN 0.201 nan 8.270 nan 0.000 0.437 384 L N 0.342 121.590 121.223 0.042 0.000 2.013 384 L HA -0.241 4.100 4.340 0.001 0.000 0.212 384 L C 2.350 179.263 176.870 0.071 0.000 1.073 384 L CA 1.454 56.327 54.840 0.055 0.000 0.753 384 L CB -0.411 41.681 42.059 0.055 0.000 0.890 384 L HN 0.195 nan 8.230 nan 0.000 0.432 385 I N -1.274 119.337 120.570 0.070 0.000 2.179 385 I HA -0.262 3.908 4.170 0.001 0.000 0.242 385 I C 2.424 178.612 176.117 0.118 0.000 1.088 385 I CA 0.984 62.337 61.300 0.089 0.000 1.357 385 I CB -0.253 37.793 38.000 0.076 0.000 1.051 385 I HN -0.009 nan 8.210 nan 0.000 0.409 386 V N 0.902 120.879 119.914 0.105 0.000 2.343 386 V HA -0.304 3.816 4.120 0.001 0.000 0.247 386 V C 2.677 178.895 176.094 0.208 0.000 1.051 386 V CA 2.027 64.421 62.300 0.157 0.000 1.036 386 V CB -0.927 30.928 31.823 0.054 0.000 0.654 386 V HN 0.499 nan 8.190 nan 0.000 0.451 387 A N -0.319 122.583 122.820 0.138 0.000 1.877 387 A HA -0.244 4.077 4.320 0.001 0.000 0.216 387 A C 2.417 180.103 177.584 0.170 0.000 1.186 387 A CA 1.906 54.032 52.037 0.148 0.000 0.620 387 A CB -0.623 18.432 19.000 0.092 0.000 0.822 387 A HN 0.410 nan 8.150 nan 0.000 0.443 388 R N -0.460 120.117 120.500 0.129 0.000 2.112 388 R HA -0.190 4.150 4.340 0.001 0.000 0.242 388 R C 2.009 178.378 176.300 0.115 0.000 1.137 388 R CA 1.984 58.149 56.100 0.109 0.000 0.944 388 R CB -0.357 30.001 30.300 0.097 0.000 0.857 388 R HN 0.519 nan 8.270 nan 0.000 0.435 389 E N -0.611 119.675 120.200 0.145 0.000 2.077 389 E HA -0.202 4.148 4.350 0.001 0.000 0.193 389 E C 1.845 178.468 176.600 0.039 0.000 0.989 389 E CA 1.314 57.775 56.400 0.102 0.000 0.800 389 E CB -0.541 29.271 29.700 0.187 0.000 0.746 389 E HN 0.524 nan 8.360 nan 0.000 0.452 390 H N 0.920 120.015 119.070 0.042 0.000 2.270 390 H HA -0.021 4.536 4.556 0.001 0.000 0.299 390 H C 2.118 177.530 175.328 0.139 0.000 1.077 390 H CA 1.907 57.991 56.048 0.060 0.000 1.294 390 H CB -0.426 29.420 29.762 0.140 0.000 1.371 390 H HN 0.044 nan 8.280 nan 0.000 0.491 391 I N 0.565 121.165 120.570 0.049 0.000 2.530 391 I HA -0.249 3.922 4.170 0.001 0.000 0.257 391 I C 1.486 177.628 176.117 0.043 0.000 1.179 391 I CA 1.327 62.614 61.300 -0.021 0.000 1.440 391 I CB -0.251 37.767 38.000 0.032 0.000 1.087 391 I HN 0.373 nan 8.210 nan 0.000 0.440 392 D N 1.022 121.438 120.400 0.026 0.000 2.183 392 D HA -0.111 4.530 4.640 0.001 0.000 0.203 392 D C 2.021 178.305 176.300 -0.027 0.000 0.969 392 D CA 0.850 54.854 54.000 0.008 0.000 0.842 392 D CB -0.130 40.669 40.800 -0.002 0.000 0.957 392 D HN 0.264 nan 8.370 nan 0.000 0.484 393 K N -0.250 120.105 120.400 -0.076 0.000 2.362 393 K HA -0.168 4.153 4.320 0.001 0.000 0.202 393 K C 0.719 177.118 176.600 -0.334 0.000 1.045 393 K CA 0.823 56.975 56.287 -0.224 0.000 0.936 393 K CB -0.081 32.218 32.500 -0.335 0.000 0.747 393 K HN 0.343 nan 8.250 nan 0.000 0.467 394 Y N 0.426 120.638 120.300 -0.148 0.000 2.584 394 Y HA 0.182 4.732 4.550 0.001 0.000 0.254 394 Y C 0.104 175.961 175.900 -0.073 0.000 1.177 394 Y CA -0.292 57.737 58.100 -0.118 0.000 1.216 394 Y CB 0.617 38.984 38.460 -0.155 0.000 1.172 394 Y HN -0.177 nan 8.280 nan 0.000 0.529 395 K N -0.131 120.291 120.400 0.037 0.000 2.350 395 K HA 0.382 4.702 4.320 0.001 0.000 0.241 395 K C -0.766 175.829 176.600 -0.008 0.000 0.994 395 K CA -1.125 55.175 56.287 0.021 0.000 0.839 395 K CB 1.704 34.218 32.500 0.023 0.000 1.244 395 K HN -0.123 nan 8.250 nan 0.000 0.443 396 N N 0.000 118.698 118.700 -0.003 0.000 1.763 396 N HA 0.000 4.741 4.740 0.001 0.000 0.220 396 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 396 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 396 N HN 0.000 nan 8.380 nan 0.000 0.667