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 2hx1_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXQIESFKSL LPKYKCIFFD AFGVLKTYNG LLPGIENTFD YLKAQGQDYY DATA SEQUENCE IVTNDASRSP EQLADSYHKL GLFSITADKI ISSGXITKEY IDLKVDGGIV DATA SEQUENCE AYLGTANSAN YLVSDGIKXL PVSAIDDSNI GEVNALVLLD DEGFNWFHDL DATA SEQUENCE NKTVNLLRKR TIPAIVANTD NTYPLTKTDV AIAIGGVATX IESILGRRFI DATA SEQUENCE RFGKPDSQXF XFAYDXLRQK XEISKREILX VGDTLHTDIL GGNKFGLDTA DATA SEQUENCE LVLTGNTRID DAETKIKSTG IVPTHICESA VIEL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.911 174.900 0.018 0.000 0.946 0 G CA 0.000 45.109 45.100 0.015 0.000 0.502 3 I N 3.209 123.809 120.570 0.051 0.000 2.441 3 I HA 0.329 4.500 4.170 0.001 0.000 0.287 3 I C 0.452 176.607 176.117 0.063 0.000 1.049 3 I CA -0.056 61.279 61.300 0.059 0.000 1.381 3 I CB 1.073 39.100 38.000 0.045 0.000 1.409 3 I HN 0.598 nan 8.210 nan 0.000 0.523 4 E N 3.370 123.618 120.200 0.080 0.000 2.320 4 E HA 0.308 4.659 4.350 0.001 0.000 0.264 4 E C -0.910 175.730 176.600 0.066 0.000 0.923 4 E CA -0.843 55.598 56.400 0.069 0.000 0.796 4 E CB 1.985 31.734 29.700 0.081 0.000 1.262 4 E HN 0.524 nan 8.360 nan 0.000 0.428 5 S N 1.132 116.857 115.700 0.041 0.000 2.510 5 S HA 0.024 4.495 4.470 0.001 0.000 0.279 5 S C 0.511 175.154 174.600 0.072 0.000 1.284 5 S CA -0.308 57.921 58.200 0.049 0.000 1.059 5 S CB 0.070 63.275 63.200 0.008 0.000 0.901 5 S HN 0.573 nan 8.310 nan 0.000 0.491 6 F N 5.323 125.242 119.950 -0.051 0.000 2.102 6 F HA -0.016 4.511 4.527 0.001 0.000 0.298 6 F C 2.231 177.987 175.800 -0.073 0.000 1.105 6 F CA 2.020 59.988 58.000 -0.054 0.000 1.239 6 F CB -0.334 38.646 39.000 -0.034 0.000 0.991 6 F HN 0.725 nan 8.300 nan 0.000 0.474 7 K N 0.090 120.444 120.400 -0.077 0.000 2.103 7 K HA -0.197 4.123 4.320 0.001 0.000 0.207 7 K C 2.356 178.827 176.600 -0.215 0.000 1.048 7 K CA 1.623 57.759 56.287 -0.251 0.000 0.930 7 K CB -0.371 31.988 32.500 -0.235 0.000 0.716 7 K HN 0.439 nan 8.250 nan 0.000 0.444 8 S N 0.658 116.275 115.700 -0.140 0.000 2.419 8 S HA -0.120 4.351 4.470 0.001 0.000 0.233 8 S C 1.953 176.465 174.600 -0.147 0.000 1.016 8 S CA 0.903 59.036 58.200 -0.112 0.000 0.974 8 S CB -0.440 62.715 63.200 -0.076 0.000 0.786 8 S HN 0.327 nan 8.310 nan 0.000 0.492 9 L N 0.469 121.563 121.223 -0.214 0.000 2.156 9 L HA 0.083 4.424 4.340 0.001 0.000 0.208 9 L C 2.494 179.286 176.870 -0.130 0.000 1.095 9 L CA 0.813 55.519 54.840 -0.223 0.000 0.770 9 L CB -0.598 41.284 42.059 -0.295 0.000 0.914 9 L HN 0.316 nan 8.230 nan 0.000 0.439 10 L N -0.135 120.989 121.223 -0.164 0.000 2.201 10 L HA -0.112 4.229 4.340 0.001 0.000 0.212 10 L C -0.350 176.530 176.870 0.016 0.000 1.105 10 L CA 0.835 55.651 54.840 -0.039 0.000 0.775 10 L CB -1.636 40.377 42.059 -0.077 0.000 0.913 10 L HN 0.230 nan 8.230 nan 0.000 0.440 11 P HA -0.148 nan 4.420 nan 0.000 0.228 11 P C 1.153 178.345 177.300 -0.180 0.000 1.151 11 P CA 1.117 64.174 63.100 -0.071 0.000 0.770 11 P CB -0.023 31.643 31.700 -0.056 0.000 0.786 12 K N -1.908 118.262 120.400 -0.383 0.000 2.288 12 K HA -0.052 4.269 4.320 0.001 0.000 0.201 12 K C 0.090 176.325 176.600 -0.609 0.000 1.048 12 K CA 0.825 56.729 56.287 -0.639 0.000 0.956 12 K CB -0.109 31.715 32.500 -1.128 0.000 0.746 12 K HN 0.248 nan 8.250 nan 0.000 0.461 13 Y N 0.083 120.339 120.300 -0.073 0.000 2.468 13 Y HA 0.228 4.779 4.550 0.001 0.000 0.342 13 Y C 0.939 176.808 175.900 -0.051 0.000 1.021 13 Y CA -0.989 57.066 58.100 -0.075 0.000 1.079 13 Y CB 1.498 39.892 38.460 -0.110 0.000 1.226 13 Y HN -0.319 nan 8.280 nan 0.000 0.460 14 K N 0.576 121.050 120.400 0.124 0.000 2.284 14 K HA 0.204 4.524 4.320 0.001 0.000 0.198 14 K C -0.274 176.382 176.600 0.094 0.000 1.048 14 K CA 0.620 56.955 56.287 0.080 0.000 0.987 14 K CB 0.509 33.049 32.500 0.068 0.000 0.800 14 K HN 0.515 nan 8.250 nan 0.000 0.486 15 C N 1.178 120.531 119.300 0.089 0.000 2.686 15 C HA 0.511 4.972 4.460 0.001 0.000 0.318 15 C C -1.695 173.277 174.990 -0.031 0.000 1.160 15 C CA -1.040 58.034 59.018 0.094 0.000 1.396 15 C CB 0.657 28.502 27.740 0.175 0.000 1.924 15 C HN 0.127 nan 8.230 nan 0.000 0.471 16 I N 5.291 125.875 120.570 0.023 0.000 2.377 16 I HA 0.452 4.623 4.170 0.001 0.000 0.293 16 I C -0.607 175.571 176.117 0.102 0.000 0.987 16 I CA -0.483 60.705 61.300 -0.186 0.000 1.185 16 I CB 0.974 38.714 38.000 -0.433 0.000 1.341 16 I HN 0.428 nan 8.210 nan 0.000 0.455 17 F N 5.794 125.664 119.950 -0.134 0.000 2.391 17 F HA 0.434 4.962 4.527 0.002 0.000 0.359 17 F C -0.071 175.690 175.800 -0.064 0.000 1.122 17 F CA -1.200 56.828 58.000 0.045 0.000 1.120 17 F CB 0.390 39.480 39.000 0.151 0.000 1.142 17 F HN 0.146 nan 8.300 nan 0.000 0.483 18 F N 1.517 121.716 119.950 0.415 0.000 2.420 18 F HA 0.254 4.781 4.527 0.001 0.000 0.342 18 F C 0.643 176.578 175.800 0.225 0.000 1.113 18 F CA -1.082 57.081 58.000 0.271 0.000 1.059 18 F CB 0.866 40.006 39.000 0.234 0.000 1.128 18 F HN 0.356 nan 8.300 nan 0.000 0.475 19 D N 1.701 122.316 120.400 0.358 0.000 2.378 19 D HA 0.339 4.980 4.640 0.001 0.000 0.238 19 D C 0.495 176.945 176.300 0.250 0.000 1.180 19 D CA 0.388 54.543 54.000 0.258 0.000 0.895 19 D CB 1.394 42.313 40.800 0.198 0.000 1.192 19 D HN 0.552 nan 8.370 nan 0.000 0.438 20 A N 2.101 125.040 122.820 0.197 0.000 1.997 20 A HA 0.164 4.484 4.320 0.001 0.000 0.214 20 A C 0.633 178.244 177.584 0.045 0.000 1.458 20 A CA -0.070 52.044 52.037 0.127 0.000 0.692 20 A CB -0.548 18.547 19.000 0.157 0.000 1.145 20 A HN 0.532 nan 8.150 nan 0.000 0.515 21 F N 0.702 120.701 119.950 0.082 0.000 2.504 21 F HA 0.425 4.953 4.527 0.001 0.000 0.369 21 F C 1.585 177.420 175.800 0.058 0.000 1.082 21 F CA 1.402 59.437 58.000 0.057 0.000 1.216 21 F CB 0.806 39.831 39.000 0.042 0.000 1.108 21 F HN 0.546 nan 8.300 nan 0.000 0.554 22 G N 2.181 111.101 108.800 0.199 0.000 2.175 22 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 22 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 22 G C 0.435 175.367 174.900 0.054 0.000 0.982 22 G CA 0.281 45.461 45.100 0.132 0.000 0.641 22 G HN 0.590 nan 8.290 nan 0.000 0.527 23 V N -0.361 119.570 119.914 0.029 0.000 3.102 23 V HA 0.351 4.472 4.120 0.001 0.000 0.225 23 V C 2.231 178.286 176.094 -0.064 0.000 1.301 23 V CA 1.234 63.535 62.300 0.002 0.000 1.308 23 V CB 0.032 31.906 31.823 0.085 0.000 1.129 23 V HN 0.215 nan 8.190 nan 0.000 0.502 24 L N 0.742 121.924 121.223 -0.069 0.000 2.556 24 L HA 0.317 4.657 4.340 0.001 0.000 0.226 24 L C 0.678 177.484 176.870 -0.107 0.000 1.089 24 L CA 0.495 55.276 54.840 -0.099 0.000 0.864 24 L CB 0.142 42.155 42.059 -0.076 0.000 1.067 24 L HN 0.429 nan 8.230 nan 0.000 0.477 25 K N -0.485 119.819 120.400 -0.161 0.000 2.625 25 K HA 0.492 4.813 4.320 0.001 0.000 0.284 25 K C -0.954 175.518 176.600 -0.215 0.000 0.984 25 K CA -0.628 55.522 56.287 -0.228 0.000 0.865 25 K CB 1.921 34.209 32.500 -0.353 0.000 1.468 25 K HN -0.111 nan 8.250 nan 0.000 0.407 26 T N -2.255 112.205 114.554 -0.157 0.000 2.645 26 T HA 0.275 4.626 4.350 0.001 0.000 0.273 26 T C 1.136 175.875 174.700 0.065 0.000 0.960 26 T CA -0.186 61.900 62.100 -0.022 0.000 1.051 26 T CB -0.063 68.664 68.868 -0.234 0.000 1.366 26 T HN 0.717 nan 8.240 nan 0.000 0.536 27 Y N 0.605 121.043 120.300 0.230 0.000 2.256 27 Y HA 0.096 4.647 4.550 0.001 0.000 0.288 27 Y C 1.805 177.770 175.900 0.107 0.000 1.155 27 Y CA 1.219 59.437 58.100 0.197 0.000 1.203 27 Y CB -1.291 37.262 38.460 0.154 0.000 0.980 27 Y HN 0.389 nan 8.280 nan 0.000 0.530 28 N N 1.210 119.660 118.700 -0.416 0.000 2.571 28 N HA 0.180 4.921 4.740 0.001 0.000 0.189 28 N C 0.935 176.376 175.510 -0.114 0.000 1.154 28 N CA 1.097 54.017 53.050 -0.216 0.000 0.907 28 N CB 0.087 38.356 38.487 -0.363 0.000 0.977 28 N HN 0.743 nan 8.380 nan 0.000 0.449 29 G N -0.235 108.504 108.800 -0.102 0.000 2.472 29 G HA2 -0.204 3.757 3.960 0.001 0.000 0.205 29 G HA3 -0.204 3.757 3.960 0.001 0.000 0.205 29 G C -0.710 174.107 174.900 -0.138 0.000 1.270 29 G CA -0.729 44.309 45.100 -0.105 0.000 0.974 29 G HN 0.126 nan 8.290 nan 0.000 0.542 30 L N 0.659 121.811 121.223 -0.119 0.000 2.485 30 L HA 0.282 4.623 4.340 0.001 0.000 0.275 30 L C 1.263 178.074 176.870 -0.099 0.000 1.207 30 L CA -0.389 54.389 54.840 -0.103 0.000 0.855 30 L CB 0.264 42.278 42.059 -0.075 0.000 1.114 30 L HN 0.460 nan 8.230 nan 0.000 0.485 31 L N 4.417 125.582 121.223 -0.097 0.000 2.513 31 L HA 0.088 4.429 4.340 0.001 0.000 0.272 31 L C -1.864 174.965 176.870 -0.067 0.000 1.187 31 L CA -1.614 53.174 54.840 -0.088 0.000 0.895 31 L CB 0.120 42.125 42.059 -0.090 0.000 1.147 31 L HN 0.346 nan 8.230 nan 0.000 0.483 32 P HA 0.021 nan 4.420 nan 0.000 0.264 32 P C 0.769 178.048 177.300 -0.035 0.000 1.193 32 P CA 0.648 63.722 63.100 -0.042 0.000 0.763 32 P CB 0.760 32.438 31.700 -0.036 0.000 0.810 33 G N 3.118 111.904 108.800 -0.024 0.000 2.176 33 G HA2 -0.350 3.611 3.960 0.001 0.000 0.253 33 G HA3 -0.350 3.611 3.960 0.001 0.000 0.253 33 G C 0.879 175.772 174.900 -0.011 0.000 0.979 33 G CA 0.209 45.301 45.100 -0.014 0.000 0.641 33 G HN 0.535 nan 8.290 nan 0.000 0.530 34 I N 2.216 122.774 120.570 -0.020 0.000 2.423 34 I HA -0.126 4.045 4.170 0.001 0.000 0.254 34 I C 2.713 178.874 176.117 0.074 0.000 1.151 34 I CA 2.420 63.713 61.300 -0.013 0.000 1.421 34 I CB -0.176 37.812 38.000 -0.021 0.000 1.079 34 I HN 0.550 nan 8.210 nan 0.000 0.431 35 E N 0.216 120.459 120.200 0.073 0.000 2.171 35 E HA -0.300 4.051 4.350 0.001 0.000 0.197 35 E C 1.556 178.230 176.600 0.125 0.000 0.997 35 E CA 1.632 58.101 56.400 0.116 0.000 0.810 35 E CB -1.094 28.637 29.700 0.052 0.000 0.738 35 E HN 0.528 nan 8.360 nan 0.000 0.467 36 N N 0.963 119.704 118.700 0.069 0.000 2.094 36 N HA -0.122 4.619 4.740 0.001 0.000 0.191 36 N C 1.847 177.402 175.510 0.074 0.000 1.023 36 N CA 2.185 55.273 53.050 0.064 0.000 0.857 36 N CB -0.958 37.544 38.487 0.026 0.000 1.013 36 N HN 0.288 nan 8.380 nan 0.000 0.426 37 T N 0.832 115.386 114.554 0.001 0.000 2.684 37 T HA -0.065 4.286 4.350 0.001 0.000 0.267 37 T C 1.707 176.339 174.700 -0.114 0.000 1.036 37 T CA 1.080 63.130 62.100 -0.084 0.000 1.148 37 T CB -0.403 68.311 68.868 -0.257 0.000 0.863 37 T HN 0.155 nan 8.240 nan 0.000 0.436 38 F N 1.657 121.591 119.950 -0.026 0.000 2.186 38 F HA -0.016 4.513 4.527 0.002 0.000 0.299 38 F C 2.329 178.143 175.800 0.023 0.000 1.090 38 F CA 0.670 58.631 58.000 -0.064 0.000 1.307 38 F CB -0.571 38.286 39.000 -0.239 0.000 1.019 38 F HN 0.065 nan 8.300 nan 0.000 0.489 39 D N -0.596 119.930 120.400 0.210 0.000 2.106 39 D HA -0.269 4.371 4.640 0.001 0.000 0.191 39 D C 2.002 178.394 176.300 0.154 0.000 0.997 39 D CA 1.565 55.658 54.000 0.154 0.000 0.834 39 D CB -0.929 39.949 40.800 0.130 0.000 0.956 39 D HN 0.343 nan 8.370 nan 0.000 0.448 40 Y N 1.208 121.534 120.300 0.043 0.000 2.128 40 Y HA -0.186 4.365 4.550 0.002 0.000 0.284 40 Y C 2.197 178.121 175.900 0.039 0.000 1.154 40 Y CA 1.431 59.548 58.100 0.030 0.000 1.149 40 Y CB -0.371 38.098 38.460 0.015 0.000 0.976 40 Y HN -0.067 nan 8.280 nan 0.000 0.505 41 L N 0.297 121.587 121.223 0.113 0.000 2.046 41 L HA -0.224 4.117 4.340 0.001 0.000 0.208 41 L C 2.615 179.489 176.870 0.006 0.000 1.077 41 L CA 1.902 56.764 54.840 0.036 0.000 0.747 41 L CB -0.616 41.548 42.059 0.175 0.000 0.896 41 L HN 0.160 nan 8.230 nan 0.000 0.432 42 K N 0.422 120.867 120.400 0.074 0.000 2.032 42 K HA -0.212 4.108 4.320 0.001 0.000 0.209 42 K C 2.170 178.765 176.600 -0.008 0.000 1.048 42 K CA 1.489 57.815 56.287 0.065 0.000 0.927 42 K CB -0.164 32.395 32.500 0.098 0.000 0.712 42 K HN 0.260 nan 8.250 nan 0.000 0.441 43 A N 0.777 123.571 122.820 -0.044 0.000 1.908 43 A HA -0.186 4.135 4.320 0.001 0.000 0.218 43 A C 1.903 179.402 177.584 -0.141 0.000 1.181 43 A CA 1.482 53.471 52.037 -0.081 0.000 0.627 43 A CB -0.414 18.539 19.000 -0.079 0.000 0.818 43 A HN 0.395 nan 8.150 nan 0.000 0.445 44 Q N -1.418 118.233 119.800 -0.249 0.000 2.444 44 Q HA 0.149 4.489 4.340 0.001 0.000 0.206 44 Q C 1.147 177.071 176.000 -0.126 0.000 0.948 44 Q CA 0.739 56.390 55.803 -0.254 0.000 0.946 44 Q CB -0.132 28.339 28.738 -0.444 0.000 1.027 44 Q HN 1.008 nan 8.270 nan 0.000 0.513 45 G N 1.542 110.299 108.800 -0.073 0.000 2.176 45 G HA2 -0.291 3.670 3.960 0.001 0.000 0.252 45 G HA3 -0.291 3.670 3.960 0.001 0.000 0.252 45 G C -0.162 174.736 174.900 -0.004 0.000 1.024 45 G CA 0.184 45.269 45.100 -0.026 0.000 0.755 45 G HN 0.356 nan 8.290 nan 0.000 0.507 46 Q N 0.088 119.892 119.800 0.006 0.000 2.245 46 Q HA 0.462 4.803 4.340 0.001 0.000 0.256 46 Q C -0.350 175.720 176.000 0.116 0.000 0.942 46 Q CA -0.845 54.990 55.803 0.052 0.000 0.896 46 Q CB 1.356 30.122 28.738 0.046 0.000 1.272 46 Q HN 0.320 nan 8.270 nan 0.000 0.442 47 D N 0.832 121.303 120.400 0.119 0.000 2.387 47 D HA 0.313 4.954 4.640 0.001 0.000 0.251 47 D C -0.905 175.542 176.300 0.245 0.000 1.141 47 D CA 0.105 54.177 54.000 0.120 0.000 0.987 47 D CB 0.989 41.812 40.800 0.040 0.000 1.116 47 D HN 0.413 nan 8.370 nan 0.000 0.491 48 Y N -1.474 118.897 120.300 0.118 0.000 2.597 48 Y HA 0.606 5.157 4.550 0.001 0.000 0.340 48 Y C -2.037 173.929 175.900 0.110 0.000 1.097 48 Y CA -1.064 57.196 58.100 0.267 0.000 1.037 48 Y CB 0.941 39.700 38.460 0.498 0.000 1.305 48 Y HN 0.257 nan 8.280 nan 0.000 0.463 49 Y N 2.226 122.720 120.300 0.323 0.000 2.553 49 Y HA 0.613 5.163 4.550 0.001 0.000 0.347 49 Y C -0.912 175.239 175.900 0.418 0.000 1.019 49 Y CA -1.337 56.849 58.100 0.143 0.000 1.032 49 Y CB 1.938 40.362 38.460 -0.060 0.000 1.284 49 Y HN 0.504 nan 8.280 nan 0.000 0.466 50 I N 3.289 124.154 120.570 0.492 0.000 2.365 50 I HA 0.316 4.487 4.170 0.001 0.000 0.291 50 I C -0.443 175.791 176.117 0.195 0.000 1.004 50 I CA -1.072 60.450 61.300 0.370 0.000 1.311 50 I CB 0.838 38.994 38.000 0.260 0.000 1.401 50 I HN 0.221 nan 8.210 nan 0.000 0.491 51 V N 5.416 125.419 119.914 0.149 0.000 2.349 51 V HA 0.495 4.616 4.120 0.001 0.000 0.284 51 V C 0.085 176.200 176.094 0.035 0.000 1.014 51 V CA -0.355 61.942 62.300 -0.004 0.000 0.826 51 V CB 1.516 33.292 31.823 -0.077 0.000 1.009 51 V HN 0.880 nan 8.190 nan 0.000 0.431 52 T N 2.729 117.286 114.554 0.005 0.000 2.916 52 T HA 0.384 4.735 4.350 0.001 0.000 0.298 52 T C 0.320 175.022 174.700 0.002 0.000 1.031 52 T CA -0.558 61.569 62.100 0.044 0.000 0.993 52 T CB 1.397 70.322 68.868 0.095 0.000 1.045 52 T HN 0.504 nan 8.240 nan 0.000 0.454 53 N N 2.834 121.546 118.700 0.020 0.000 2.362 53 N HA 0.116 4.857 4.740 0.001 0.000 0.204 53 N C -0.410 175.112 175.510 0.019 0.000 1.166 53 N CA -0.060 52.996 53.050 0.011 0.000 0.831 53 N CB 0.117 38.613 38.487 0.016 0.000 1.008 53 N HN 0.587 nan 8.380 nan 0.000 0.472 54 D N 0.667 121.085 120.400 0.029 0.000 2.352 54 D HA 0.257 4.898 4.640 0.001 0.000 0.245 54 D C -0.143 176.152 176.300 -0.009 0.000 1.224 54 D CA -0.262 53.748 54.000 0.017 0.000 0.879 54 D CB 0.558 41.392 40.800 0.056 0.000 1.057 54 D HN 0.136 nan 8.370 nan 0.000 0.491 55 A N 2.945 125.770 122.820 0.008 0.000 2.701 55 A HA 0.162 4.483 4.320 0.001 0.000 0.297 55 A C 1.410 179.041 177.584 0.080 0.000 1.197 55 A CA -0.089 51.959 52.037 0.018 0.000 0.963 55 A CB -0.176 18.885 19.000 0.102 0.000 1.175 55 A HN 0.447 nan 8.150 nan 0.000 0.531 56 S N -0.448 115.272 115.700 0.033 0.000 2.527 56 S HA 0.216 4.687 4.470 0.001 0.000 0.222 56 S C 0.889 175.530 174.600 0.068 0.000 0.985 56 S CA 0.063 58.303 58.200 0.066 0.000 0.921 56 S CB 0.241 63.454 63.200 0.022 0.000 0.772 56 S HN 0.417 nan 8.310 nan 0.000 0.529 57 R N 1.016 121.485 120.500 -0.052 0.000 2.781 57 R HA 0.465 4.806 4.340 0.001 0.000 0.269 57 R C -0.553 175.476 176.300 -0.453 0.000 1.025 57 R CA -0.277 55.751 56.100 -0.121 0.000 0.914 57 R CB 1.173 31.418 30.300 -0.091 0.000 1.236 57 R HN 0.362 nan 8.270 nan 0.000 0.465 58 S N 0.373 115.821 115.700 -0.420 0.000 2.600 58 S HA 0.218 4.689 4.470 0.001 0.000 0.265 58 S C -1.681 172.752 174.600 -0.278 0.000 1.325 58 S CA -0.811 57.083 58.200 -0.510 0.000 1.002 58 S CB 0.978 64.046 63.200 -0.220 0.000 0.921 58 S HN 0.274 nan 8.310 nan 0.000 0.554 59 P HA -0.112 nan 4.420 nan 0.000 0.216 59 P C 1.048 178.311 177.300 -0.063 0.000 1.153 59 P CA 1.415 64.449 63.100 -0.110 0.000 0.858 59 P CB -0.060 31.593 31.700 -0.078 0.000 0.789 60 E N -0.297 119.870 120.200 -0.055 0.000 2.077 60 E HA -0.196 4.155 4.350 0.001 0.000 0.193 60 E C 2.209 178.780 176.600 -0.049 0.000 0.989 60 E CA 1.289 57.674 56.400 -0.026 0.000 0.800 60 E CB -0.824 28.874 29.700 -0.003 0.000 0.746 60 E HN 0.413 nan 8.360 nan 0.000 0.452 61 Q N -0.092 119.669 119.800 -0.065 0.000 2.167 61 Q HA -0.040 4.301 4.340 0.001 0.000 0.202 61 Q C 2.224 178.158 176.000 -0.109 0.000 0.970 61 Q CA 0.787 56.546 55.803 -0.074 0.000 0.855 61 Q CB -0.062 28.639 28.738 -0.062 0.000 0.911 61 Q HN 0.286 nan 8.270 nan 0.000 0.438 62 L N 0.091 121.251 121.223 -0.105 0.000 2.093 62 L HA -0.155 4.185 4.340 0.001 0.000 0.208 62 L C 2.477 179.298 176.870 -0.080 0.000 1.085 62 L CA 0.945 55.724 54.840 -0.102 0.000 0.755 62 L CB -0.528 41.508 42.059 -0.039 0.000 0.904 62 L HN 0.215 nan 8.230 nan 0.000 0.435 63 A N -0.190 122.592 122.820 -0.065 0.000 1.898 63 A HA -0.262 4.059 4.320 0.001 0.000 0.216 63 A C 1.960 179.209 177.584 -0.558 0.000 1.181 63 A CA 1.892 53.833 52.037 -0.160 0.000 0.620 63 A CB -0.604 18.316 19.000 -0.133 0.000 0.819 63 A HN 0.400 nan 8.150 nan 0.000 0.442 64 D N -0.215 119.964 120.400 -0.368 0.000 2.182 64 D HA -0.106 4.535 4.640 0.001 0.000 0.201 64 D C 2.022 178.182 176.300 -0.232 0.000 0.986 64 D CA 1.639 55.476 54.000 -0.272 0.000 0.847 64 D CB -0.017 40.741 40.800 -0.070 0.000 0.942 64 D HN 0.358 nan 8.370 nan 0.000 0.467 65 S N -1.112 114.430 115.700 -0.263 0.000 2.402 65 S HA -0.121 4.350 4.470 0.001 0.000 0.229 65 S C 1.593 175.967 174.600 -0.376 0.000 1.021 65 S CA 0.541 58.562 58.200 -0.298 0.000 0.974 65 S CB -0.392 62.600 63.200 -0.347 0.000 0.800 65 S HN 0.395 nan 8.310 nan 0.000 0.484 66 Y N 1.451 121.575 120.300 -0.294 0.000 2.200 66 Y HA -0.105 4.446 4.550 0.001 0.000 0.290 66 Y C 2.376 178.110 175.900 -0.277 0.000 1.137 66 Y CA 1.221 59.145 58.100 -0.294 0.000 1.163 66 Y CB -0.891 37.379 38.460 -0.316 0.000 0.988 66 Y HN 0.462 nan 8.280 nan 0.000 0.518 67 H N -0.387 118.603 119.070 -0.135 0.000 2.352 67 H HA -0.144 4.413 4.556 0.001 0.000 0.299 67 H C 2.038 177.199 175.328 -0.277 0.000 1.097 67 H CA 1.204 57.071 56.048 -0.301 0.000 1.311 67 H CB -0.080 29.704 29.762 0.038 0.000 1.377 67 H HN 0.244 nan 8.280 nan 0.000 0.504 68 K N 0.685 121.078 120.400 -0.012 0.000 2.152 68 K HA -0.117 4.204 4.320 0.001 0.000 0.206 68 K C 1.692 178.240 176.600 -0.087 0.000 1.048 68 K CA 0.907 57.177 56.287 -0.028 0.000 0.933 68 K CB 0.040 32.521 32.500 -0.032 0.000 0.721 68 K HN 0.296 nan 8.250 nan 0.000 0.447 69 L N -0.544 120.590 121.223 -0.148 0.000 2.591 69 L HA 0.089 4.430 4.340 0.001 0.000 0.228 69 L C 1.025 177.781 176.870 -0.190 0.000 1.133 69 L CA 0.318 55.072 54.840 -0.143 0.000 0.880 69 L CB 0.185 42.157 42.059 -0.145 0.000 1.033 69 L HN 0.440 nan 8.230 nan 0.000 0.450 70 G N 0.717 109.298 108.800 -0.364 0.000 2.144 70 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 70 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 70 G C -0.253 174.258 174.900 -0.648 0.000 0.988 70 G CA -0.256 44.541 45.100 -0.505 0.000 0.659 70 G HN 0.130 nan 8.290 nan 0.000 0.522 71 L N 1.102 121.970 121.223 -0.592 0.000 2.321 71 L HA 0.772 5.112 4.340 0.001 0.000 0.272 71 L C 0.632 177.267 176.870 -0.391 0.000 1.050 71 L CA -1.064 53.539 54.840 -0.394 0.000 0.893 71 L CB -0.101 41.813 42.059 -0.241 0.000 1.272 71 L HN 0.021 nan 8.230 nan 0.000 0.435 72 F N 0.338 120.267 119.950 -0.034 0.000 2.776 72 F HA 0.051 4.579 4.527 0.001 0.000 0.300 72 F C 2.186 177.919 175.800 -0.111 0.000 1.116 72 F CA 0.634 58.579 58.000 -0.092 0.000 1.375 72 F CB -0.342 38.559 39.000 -0.165 0.000 1.109 72 F HN 0.620 nan 8.300 nan 0.000 0.585 73 S N -0.208 115.451 115.700 -0.069 0.000 2.522 73 S HA 0.080 4.551 4.470 0.001 0.000 0.227 73 S C 0.725 175.176 174.600 -0.247 0.000 0.986 73 S CA 0.252 58.363 58.200 -0.147 0.000 0.929 73 S CB -0.500 62.578 63.200 -0.204 0.000 0.769 73 S HN 0.223 nan 8.310 nan 0.000 0.529 74 I N 3.521 123.890 120.570 -0.335 0.000 2.325 74 I HA 0.255 4.426 4.170 0.001 0.000 0.291 74 I C 0.347 176.528 176.117 0.107 0.000 1.019 74 I CA -0.270 60.875 61.300 -0.258 0.000 1.302 74 I CB 1.175 38.757 38.000 -0.697 0.000 1.401 74 I HN 0.203 nan 8.210 nan 0.000 0.485 75 T N 2.071 116.728 114.554 0.172 0.000 2.924 75 T HA 0.549 4.900 4.350 0.001 0.000 0.291 75 T C 0.926 175.695 174.700 0.115 0.000 1.045 75 T CA -0.437 61.777 62.100 0.190 0.000 1.015 75 T CB 2.017 70.980 68.868 0.158 0.000 1.103 75 T HN 0.537 nan 8.240 nan 0.000 0.496 76 A N 1.482 124.362 122.820 0.100 0.000 1.948 76 A HA -0.144 4.177 4.320 0.001 0.000 0.220 76 A C 1.997 179.622 177.584 0.068 0.000 1.177 76 A CA 2.040 54.115 52.037 0.063 0.000 0.636 76 A CB -1.081 17.950 19.000 0.052 0.000 0.815 76 A HN 0.999 nan 8.150 nan 0.000 0.449 77 D N -0.642 119.801 120.400 0.072 0.000 2.310 77 D HA -0.132 4.509 4.640 0.001 0.000 0.212 77 D C 1.035 177.394 176.300 0.098 0.000 0.965 77 D CA 0.926 54.977 54.000 0.085 0.000 0.879 77 D CB -0.249 40.589 40.800 0.062 0.000 0.921 77 D HN 0.290 nan 8.370 nan 0.000 0.510 78 K N 0.237 120.651 120.400 0.024 0.000 2.404 78 K HA 0.250 4.571 4.320 0.001 0.000 0.194 78 K C 0.581 177.291 176.600 0.183 0.000 1.023 78 K CA -0.238 56.010 56.287 -0.065 0.000 1.094 78 K CB 0.932 33.158 32.500 -0.456 0.000 0.841 78 K HN 0.325 nan 8.250 nan 0.000 0.523 79 I N 2.872 123.538 120.570 0.160 0.000 2.297 79 I HA 0.136 4.307 4.170 0.001 0.000 0.291 79 I C -0.314 175.855 176.117 0.087 0.000 1.033 79 I CA -0.593 60.788 61.300 0.134 0.000 1.253 79 I CB 0.775 38.826 38.000 0.085 0.000 1.396 79 I HN -0.236 nan 8.210 nan 0.000 0.476 80 I N 5.618 126.224 120.570 0.059 0.000 2.306 80 I HA 0.236 4.407 4.170 0.001 0.000 0.288 80 I C 0.369 176.427 176.117 -0.097 0.000 1.036 80 I CA -0.081 61.183 61.300 -0.061 0.000 1.221 80 I CB 0.793 38.708 38.000 -0.141 0.000 1.385 80 I HN 0.445 nan 8.210 nan 0.000 0.472 81 S N 3.607 119.231 115.700 -0.126 0.000 2.501 81 S HA 0.331 4.801 4.470 0.001 0.000 0.301 81 S C 1.215 175.734 174.600 -0.136 0.000 1.096 81 S CA -0.187 57.946 58.200 -0.113 0.000 1.063 81 S CB 1.409 64.532 63.200 -0.128 0.000 1.042 81 S HN 0.668 nan 8.310 nan 0.000 0.494 82 S N 3.537 119.182 115.700 -0.092 0.000 2.469 82 S HA 0.105 4.576 4.470 0.001 0.000 0.238 82 S C 1.204 175.781 174.600 -0.038 0.000 0.998 82 S CA 0.391 58.549 58.200 -0.070 0.000 0.957 82 S CB -1.147 62.058 63.200 0.009 0.000 0.764 82 S HN 1.033 nan 8.310 nan 0.000 0.514 86 T N 1.875 116.237 114.554 -0.319 0.000 2.652 86 T HA -0.233 4.118 4.350 0.001 0.000 0.267 86 T C 1.707 176.426 174.700 0.032 0.000 1.039 86 T CA 2.263 64.354 62.100 -0.014 0.000 1.153 86 T CB -0.160 68.801 68.868 0.155 0.000 0.863 86 T HN 0.227 nan 8.240 nan 0.000 0.428 87 K N 0.573 120.980 120.400 0.011 0.000 2.020 87 K HA -0.217 4.104 4.320 0.001 0.000 0.212 87 K C 2.410 179.001 176.600 -0.015 0.000 1.050 87 K CA 1.798 58.087 56.287 0.003 0.000 0.929 87 K CB -0.127 32.399 32.500 0.043 0.000 0.714 87 K HN 0.148 nan 8.250 nan 0.000 0.443 88 E N -0.189 119.978 120.200 -0.056 0.000 2.085 88 E HA -0.222 4.129 4.350 0.001 0.000 0.194 88 E C 1.799 178.383 176.600 -0.025 0.000 0.994 88 E CA 1.485 57.847 56.400 -0.064 0.000 0.801 88 E CB -0.397 29.235 29.700 -0.113 0.000 0.743 88 E HN 0.421 nan 8.360 nan 0.000 0.453 89 Y N 0.331 120.559 120.300 -0.120 0.000 2.145 89 Y HA -0.166 4.385 4.550 0.001 0.000 0.286 89 Y C 2.009 177.912 175.900 0.006 0.000 1.145 89 Y CA 1.984 60.067 58.100 -0.028 0.000 1.148 89 Y CB -0.143 38.363 38.460 0.075 0.000 0.981 89 Y HN 0.060 nan 8.280 nan 0.000 0.507 90 I N -0.071 120.592 120.570 0.155 0.000 2.163 90 I HA -0.346 3.825 4.170 0.001 0.000 0.243 90 I C 1.901 178.002 176.117 -0.027 0.000 1.085 90 I CA 1.688 63.030 61.300 0.070 0.000 1.347 90 I CB -0.482 37.555 38.000 0.061 0.000 1.044 90 I HN 0.229 nan 8.210 nan 0.000 0.408 91 D N 0.408 120.787 120.400 -0.035 0.000 2.097 91 D HA -0.151 4.489 4.640 0.001 0.000 0.195 91 D C 2.320 178.573 176.300 -0.077 0.000 0.989 91 D CA 1.106 55.077 54.000 -0.049 0.000 0.827 91 D CB -0.481 40.295 40.800 -0.040 0.000 0.966 91 D HN 0.112 nan 8.370 nan 0.000 0.456 92 L N -0.054 121.102 121.223 -0.113 0.000 2.270 92 L HA 0.087 4.428 4.340 0.001 0.000 0.210 92 L C 2.000 178.750 176.870 -0.198 0.000 1.104 92 L CA 1.047 55.805 54.840 -0.136 0.000 0.804 92 L CB -0.439 41.540 42.059 -0.132 0.000 0.937 92 L HN 0.098 nan 8.230 nan 0.000 0.450 93 K N -1.457 118.754 120.400 -0.315 0.000 2.412 93 K HA 0.314 4.635 4.320 0.001 0.000 0.202 93 K C 0.077 176.541 176.600 -0.226 0.000 1.102 93 K CA 0.248 56.301 56.287 -0.391 0.000 1.027 93 K CB 1.205 33.139 32.500 -0.943 0.000 0.931 93 K HN 0.274 nan 8.250 nan 0.000 0.557 94 V N 2.606 122.435 119.914 -0.140 0.000 2.357 94 V HA 0.134 4.255 4.120 0.001 0.000 0.284 94 V C -0.718 175.349 176.094 -0.046 0.000 1.018 94 V CA -1.038 61.227 62.300 -0.057 0.000 0.841 94 V CB 1.534 33.354 31.823 -0.005 0.000 0.991 94 V HN 0.039 nan 8.190 nan 0.000 0.437 95 D N 4.746 125.124 120.400 -0.037 0.000 2.468 95 D HA 0.514 5.155 4.640 0.001 0.000 0.218 95 D C 0.768 177.054 176.300 -0.022 0.000 1.155 95 D CA 1.325 55.306 54.000 -0.032 0.000 0.924 95 D CB 0.330 41.112 40.800 -0.030 0.000 1.029 95 D HN 0.919 nan 8.370 nan 0.000 0.515 96 G N 2.287 111.074 108.800 -0.020 0.000 2.692 96 G HA2 0.230 4.190 3.960 0.001 0.000 0.248 96 G HA3 0.230 4.190 3.960 0.001 0.000 0.248 96 G C 0.727 175.620 174.900 -0.011 0.000 1.340 96 G CA -0.293 44.798 45.100 -0.015 0.000 0.896 96 G HN 1.575 nan 8.290 nan 0.000 0.570 97 G N -1.648 107.146 108.800 -0.010 0.000 2.525 97 G HA2 0.102 4.063 3.960 0.001 0.000 0.248 97 G HA3 0.102 4.063 3.960 0.001 0.000 0.248 97 G C 0.068 174.965 174.900 -0.005 0.000 1.238 97 G CA 0.378 45.473 45.100 -0.008 0.000 0.926 97 G HN 1.751 nan 8.290 nan 0.000 0.574 98 I N 0.157 120.724 120.570 -0.006 0.000 2.441 98 I HA 0.524 4.695 4.170 0.001 0.000 0.295 98 I C 0.149 176.268 176.117 0.003 0.000 0.994 98 I CA -1.043 60.256 61.300 -0.001 0.000 1.144 98 I CB 2.002 39.996 38.000 -0.008 0.000 1.314 98 I HN 0.344 nan 8.210 nan 0.000 0.445 99 V N 5.421 125.346 119.914 0.019 0.000 2.347 99 V HA 0.508 4.628 4.120 0.001 0.000 0.280 99 V C 0.500 176.623 176.094 0.049 0.000 1.021 99 V CA -0.498 61.820 62.300 0.031 0.000 0.847 99 V CB 1.284 33.130 31.823 0.038 0.000 0.990 99 V HN 0.855 nan 8.190 nan 0.000 0.444 100 A N 5.733 128.559 122.820 0.010 0.000 2.322 100 A HA 0.822 5.143 4.320 0.001 0.000 0.269 100 A C -0.757 176.843 177.584 0.026 0.000 1.094 100 A CA -0.249 51.766 52.037 -0.037 0.000 0.807 100 A CB 0.521 19.467 19.000 -0.090 0.000 1.047 100 A HN 1.114 nan 8.150 nan 0.000 0.487 101 Y N -0.876 119.381 120.300 -0.072 0.000 2.562 101 Y HA 0.703 5.254 4.550 0.001 0.000 0.345 101 Y C -1.452 174.359 175.900 -0.149 0.000 1.045 101 Y CA -1.536 56.512 58.100 -0.086 0.000 1.028 101 Y CB 1.235 39.660 38.460 -0.058 0.000 1.297 101 Y HN 0.453 nan 8.280 nan 0.000 0.463 102 L N 4.080 125.294 121.223 -0.016 0.000 2.298 102 L HA 0.844 5.185 4.340 0.001 0.000 0.284 102 L C 0.239 177.157 176.870 0.080 0.000 1.013 102 L CA -0.120 54.530 54.840 -0.317 0.000 0.824 102 L CB 1.031 42.663 42.059 -0.712 0.000 1.221 102 L HN 1.156 nan 8.230 nan 0.000 0.418 103 G N 1.618 110.635 108.800 0.360 0.000 2.368 103 G HA2 0.164 4.124 3.960 0.001 0.000 0.269 103 G HA3 0.164 4.124 3.960 0.001 0.000 0.269 103 G C -0.798 174.397 174.900 0.490 0.000 1.291 103 G CA -0.077 45.301 45.100 0.463 0.000 0.903 103 G HN 0.484 nan 8.290 nan 0.000 0.483 104 T N -1.641 113.089 114.554 0.293 0.000 2.927 104 T HA 0.672 5.023 4.350 0.001 0.000 0.281 104 T C 1.734 176.505 174.700 0.118 0.000 0.998 104 T CA 0.909 63.149 62.100 0.232 0.000 1.019 104 T CB 1.570 70.524 68.868 0.143 0.000 1.061 104 T HN 1.928 nan 8.240 nan 0.000 0.518 105 A N 1.530 124.436 122.820 0.143 0.000 1.908 105 A HA -0.143 4.178 4.320 0.001 0.000 0.218 105 A C 2.253 179.803 177.584 -0.057 0.000 1.181 105 A CA 2.209 54.278 52.037 0.053 0.000 0.627 105 A CB -1.523 17.542 19.000 0.110 0.000 0.818 105 A HN 0.951 nan 8.150 nan 0.000 0.445 106 N N 0.374 119.074 118.700 0.000 0.000 2.166 106 N HA -0.175 4.566 4.740 0.001 0.000 0.186 106 N C 1.883 177.395 175.510 0.004 0.000 1.019 106 N CA 2.227 55.281 53.050 0.007 0.000 0.856 106 N CB -0.252 38.254 38.487 0.032 0.000 0.993 106 N HN 0.510 nan 8.380 nan 0.000 0.426 107 S N -0.882 114.808 115.700 -0.017 0.000 2.402 107 S HA 0.003 4.474 4.470 0.001 0.000 0.229 107 S C 2.025 176.547 174.600 -0.130 0.000 1.021 107 S CA 0.866 59.082 58.200 0.026 0.000 0.974 107 S CB -0.548 62.670 63.200 0.031 0.000 0.800 107 S HN 0.412 nan 8.310 nan 0.000 0.484 108 A N 2.081 124.657 122.820 -0.407 0.000 2.016 108 A HA 0.039 4.360 4.320 0.001 0.000 0.217 108 A C 2.136 179.492 177.584 -0.381 0.000 1.162 108 A CA 0.917 52.588 52.037 -0.610 0.000 0.662 108 A CB -0.965 17.354 19.000 -1.135 0.000 0.812 108 A HN 0.661 nan 8.150 nan 0.000 0.450 109 N N -0.437 118.143 118.700 -0.200 0.000 2.060 109 N HA -0.277 4.464 4.740 0.001 0.000 0.195 109 N C 1.850 177.324 175.510 -0.059 0.000 1.028 109 N CA 2.212 55.212 53.050 -0.085 0.000 0.861 109 N CB -0.324 38.163 38.487 -0.001 0.000 1.029 109 N HN 0.740 nan 8.380 nan 0.000 0.428 110 Y N 0.095 120.357 120.300 -0.063 0.000 2.403 110 Y HA 0.039 4.590 4.550 0.002 0.000 0.291 110 Y C 1.893 177.766 175.900 -0.045 0.000 1.143 110 Y CA 0.594 58.666 58.100 -0.047 0.000 1.257 110 Y CB -0.633 37.801 38.460 -0.044 0.000 0.984 110 Y HN 0.017 nan 8.280 nan 0.000 0.550 111 L N 0.375 121.228 121.223 -0.617 0.000 2.492 111 L HA 0.061 4.402 4.340 0.001 0.000 0.223 111 L C 0.600 177.353 176.870 -0.195 0.000 1.132 111 L CA -0.279 54.297 54.840 -0.440 0.000 0.850 111 L CB -0.173 41.582 42.059 -0.507 0.000 0.966 111 L HN 0.002 nan 8.230 nan 0.000 0.454 112 V N 0.958 120.783 119.914 -0.148 0.000 2.644 112 V HA -0.032 4.089 4.120 0.001 0.000 0.305 112 V C 0.567 176.634 176.094 -0.046 0.000 1.053 112 V CA 0.543 62.799 62.300 -0.073 0.000 1.186 112 V CB 0.447 32.242 31.823 -0.046 0.000 0.895 112 V HN 0.511 nan 8.190 nan 0.000 0.490 113 S N 2.327 118.008 115.700 -0.032 0.000 2.607 113 S HA 0.330 4.801 4.470 0.001 0.000 0.273 113 S C -0.955 173.637 174.600 -0.014 0.000 1.148 113 S CA -0.824 57.363 58.200 -0.021 0.000 0.833 113 S CB 2.095 65.280 63.200 -0.024 0.000 1.130 113 S HN 0.525 nan 8.310 nan 0.000 0.470 114 D N 0.635 121.029 120.400 -0.010 0.000 2.382 114 D HA 0.489 5.130 4.640 0.001 0.000 0.259 114 D C 1.472 177.766 176.300 -0.009 0.000 1.224 114 D CA 0.862 54.858 54.000 -0.007 0.000 0.894 114 D CB 0.196 40.992 40.800 -0.005 0.000 1.127 114 D HN 1.492 nan 8.370 nan 0.000 0.487 115 G N 1.603 110.398 108.800 -0.008 0.000 2.376 115 G HA2 -0.219 3.742 3.960 0.001 0.000 0.208 115 G HA3 -0.219 3.742 3.960 0.001 0.000 0.208 115 G C 0.244 175.139 174.900 -0.008 0.000 1.032 115 G CA -0.061 45.033 45.100 -0.009 0.000 0.641 115 G HN 0.871 nan 8.290 nan 0.000 0.503 116 I N 0.058 120.623 120.570 -0.009 0.000 2.377 116 I HA 0.865 5.036 4.170 0.001 0.000 0.293 116 I C -0.029 176.088 176.117 -0.000 0.000 0.987 116 I CA -1.354 59.943 61.300 -0.006 0.000 1.185 116 I CB 1.711 39.706 38.000 -0.008 0.000 1.341 116 I HN 0.248 nan 8.210 nan 0.000 0.455 120 P HA 0.092 nan 4.420 nan 0.000 0.272 120 P C 0.825 177.850 177.300 -0.459 0.000 1.230 120 P CA -0.244 62.264 63.100 -0.988 0.000 0.788 120 P CB 1.335 32.672 31.700 -0.604 0.000 0.949 121 V N 1.776 121.451 119.914 -0.399 0.000 2.469 121 V HA -0.255 3.866 4.120 0.001 0.000 0.251 121 V C 2.620 178.622 176.094 -0.153 0.000 1.064 121 V CA 2.817 64.977 62.300 -0.233 0.000 1.066 121 V CB -1.615 30.073 31.823 -0.225 0.000 0.667 121 V HN 0.739 nan 8.190 nan 0.000 0.461 122 S N 0.821 116.443 115.700 -0.131 0.000 2.442 122 S HA -0.083 4.387 4.470 0.001 0.000 0.236 122 S C 1.810 176.371 174.600 -0.066 0.000 1.007 122 S CA 1.159 59.324 58.200 -0.058 0.000 0.965 122 S CB -0.366 62.828 63.200 -0.010 0.000 0.773 122 S HN 0.608 nan 8.310 nan 0.000 0.504 123 A N 0.687 123.451 122.820 -0.094 0.000 2.275 123 A HA 0.429 4.750 4.320 0.001 0.000 0.212 123 A C 0.620 178.165 177.584 -0.065 0.000 1.201 123 A CA -0.239 51.755 52.037 -0.071 0.000 0.843 123 A CB -0.177 18.779 19.000 -0.074 0.000 0.873 123 A HN 0.477 nan 8.150 nan 0.000 0.492 124 I N 1.601 122.126 120.570 -0.075 0.000 2.365 124 I HA 0.417 4.588 4.170 0.001 0.000 0.291 124 I C -0.258 175.829 176.117 -0.050 0.000 1.004 124 I CA -0.394 60.869 61.300 -0.063 0.000 1.311 124 I CB 0.618 38.574 38.000 -0.073 0.000 1.401 124 I HN 0.466 nan 8.210 nan 0.000 0.491 125 D N 2.507 122.882 120.400 -0.040 0.000 3.057 125 D HA 0.209 4.849 4.640 0.001 0.000 0.328 125 D C -0.154 176.129 176.300 -0.029 0.000 1.317 125 D CA -0.455 53.526 54.000 -0.033 0.000 0.973 125 D CB 0.369 41.151 40.800 -0.029 0.000 1.424 125 D HN 0.278 nan 8.370 nan 0.000 0.569 126 D N -0.901 119.485 120.400 -0.024 0.000 2.312 126 D HA -0.019 4.622 4.640 0.001 0.000 0.211 126 D C 1.687 177.975 176.300 -0.019 0.000 0.964 126 D CA 1.542 55.529 54.000 -0.021 0.000 0.877 126 D CB -0.003 40.787 40.800 -0.017 0.000 0.924 126 D HN 0.343 nan 8.370 nan 0.000 0.515 127 S N 0.631 116.320 115.700 -0.019 0.000 2.436 127 S HA -0.117 4.354 4.470 0.001 0.000 0.228 127 S C 1.513 176.103 174.600 -0.018 0.000 1.014 127 S CA 0.813 59.004 58.200 -0.016 0.000 0.950 127 S CB -0.207 62.983 63.200 -0.015 0.000 0.784 127 S HN 0.316 nan 8.310 nan 0.000 0.504 128 N N 0.423 119.110 118.700 -0.022 0.000 2.171 128 N HA 0.251 4.991 4.740 0.001 0.000 0.212 128 N C 1.161 176.656 175.510 -0.026 0.000 1.184 128 N CA -0.031 53.005 53.050 -0.022 0.000 0.888 128 N CB -0.648 37.824 38.487 -0.024 0.000 1.038 128 N HN 0.444 nan 8.380 nan 0.000 0.517 129 I N 0.866 121.419 120.570 -0.028 0.000 2.208 129 I HA -0.130 4.040 4.170 0.001 0.000 0.245 129 I C 1.919 178.019 176.117 -0.029 0.000 1.097 129 I CA 1.575 62.856 61.300 -0.032 0.000 1.363 129 I CB -0.333 37.647 38.000 -0.034 0.000 1.051 129 I HN 0.282 nan 8.210 nan 0.000 0.413 130 G N -0.190 108.596 108.800 -0.024 0.000 2.498 130 G HA2 -0.191 3.770 3.960 0.001 0.000 0.219 130 G HA3 -0.191 3.770 3.960 0.001 0.000 0.219 130 G C 1.371 176.258 174.900 -0.020 0.000 1.119 130 G CA 0.374 45.461 45.100 -0.022 0.000 0.766 130 G HN 0.390 nan 8.290 nan 0.000 0.552 131 E N -0.081 120.107 120.200 -0.020 0.000 2.474 131 E HA 0.085 4.436 4.350 0.001 0.000 0.194 131 E C 0.540 177.129 176.600 -0.019 0.000 1.041 131 E CA -0.096 56.293 56.400 -0.018 0.000 0.874 131 E CB 0.576 30.267 29.700 -0.015 0.000 0.914 131 E HN 0.195 nan 8.360 nan 0.000 0.498 132 V N 3.570 123.469 119.914 -0.024 0.000 2.415 132 V HA 0.040 4.161 4.120 0.001 0.000 0.267 132 V C 0.863 176.942 176.094 -0.024 0.000 1.042 132 V CA 0.064 62.348 62.300 -0.027 0.000 1.000 132 V CB 0.493 32.293 31.823 -0.038 0.000 1.015 132 V HN 0.097 nan 8.190 nan 0.000 0.478 133 N N 3.295 121.986 118.700 -0.016 0.000 2.184 133 N HA 0.444 5.185 4.740 0.001 0.000 0.206 133 N C 0.129 175.638 175.510 -0.001 0.000 1.151 133 N CA 0.502 53.545 53.050 -0.011 0.000 0.878 133 N CB 1.460 39.943 38.487 -0.007 0.000 1.014 133 N HN 0.768 nan 8.380 nan 0.000 0.512 134 A N 0.138 122.955 122.820 -0.005 0.000 2.586 134 A HA 0.612 4.933 4.320 0.001 0.000 0.291 134 A C -2.115 175.456 177.584 -0.021 0.000 1.062 134 A CA -0.636 51.400 52.037 -0.001 0.000 0.666 134 A CB 0.952 19.981 19.000 0.047 0.000 1.281 134 A HN 0.064 nan 8.150 nan 0.000 0.421 135 L N 1.222 122.418 121.223 -0.046 0.000 2.365 135 L HA 0.854 5.195 4.340 0.001 0.000 0.273 135 L C -0.746 176.124 176.870 -0.000 0.000 1.000 135 L CA -0.533 54.283 54.840 -0.040 0.000 0.819 135 L CB 2.107 44.111 42.059 -0.091 0.000 1.284 135 L HN 1.352 nan 8.230 nan 0.000 0.418 136 V N 2.816 122.762 119.914 0.053 0.000 2.540 136 V HA 0.637 4.757 4.120 0.001 0.000 0.302 136 V C -0.874 175.283 176.094 0.104 0.000 1.035 136 V CA -0.756 61.596 62.300 0.088 0.000 0.873 136 V CB 1.641 33.508 31.823 0.073 0.000 0.992 136 V HN 0.648 nan 8.190 nan 0.000 0.428 137 L N 5.083 126.380 121.223 0.124 0.000 2.257 137 L HA 0.542 4.883 4.340 0.001 0.000 0.290 137 L C 0.604 177.518 176.870 0.072 0.000 1.044 137 L CA 0.361 55.239 54.840 0.064 0.000 0.810 137 L CB 1.129 43.193 42.059 0.008 0.000 1.193 137 L HN 0.771 nan 8.230 nan 0.000 0.425 138 L N 1.204 122.481 121.223 0.090 0.000 2.547 138 L HA 0.400 4.741 4.340 0.001 0.000 0.218 138 L C -0.130 176.811 176.870 0.119 0.000 1.048 138 L CA 0.173 55.075 54.840 0.102 0.000 0.859 138 L CB 0.506 42.608 42.059 0.072 0.000 1.128 138 L HN 0.517 nan 8.230 nan 0.000 0.483 139 D N -0.585 119.920 120.400 0.175 0.000 2.886 139 D HA 0.031 4.672 4.640 0.001 0.000 0.216 139 D C -0.368 176.146 176.300 0.357 0.000 1.256 139 D CA -0.226 53.897 54.000 0.205 0.000 0.844 139 D CB 1.909 42.819 40.800 0.184 0.000 1.669 139 D HN 0.116 nan 8.370 nan 0.000 0.513 140 D N 1.401 121.996 120.400 0.324 0.000 2.348 140 D HA -0.087 4.554 4.640 0.001 0.000 0.216 140 D C -0.127 176.385 176.300 0.355 0.000 0.970 140 D CA 0.604 54.873 54.000 0.449 0.000 0.889 140 D CB 0.654 41.715 40.800 0.435 0.000 0.912 140 D HN 0.404 nan 8.370 nan 0.000 0.524 141 E N -0.980 119.368 120.200 0.246 0.000 2.250 141 E HA 0.500 4.851 4.350 0.001 0.000 0.269 141 E C 0.583 177.316 176.600 0.222 0.000 1.018 141 E CA -0.257 56.212 56.400 0.115 0.000 0.873 141 E CB 1.682 31.438 29.700 0.094 0.000 1.134 141 E HN 0.160 nan 8.360 nan 0.000 0.403 142 G N 0.941 109.831 108.800 0.149 0.000 2.192 142 G HA2 -0.181 3.780 3.960 0.001 0.000 0.193 142 G HA3 -0.181 3.780 3.960 0.001 0.000 0.193 142 G C -0.363 174.760 174.900 0.373 0.000 0.999 142 G CA 0.004 45.266 45.100 0.271 0.000 0.659 142 G HN 0.411 nan 8.290 nan 0.000 0.503 143 F N -0.776 119.300 119.950 0.209 0.000 2.664 143 F HA 0.756 5.284 4.527 0.001 0.000 0.317 143 F C -0.719 175.247 175.800 0.277 0.000 1.108 143 F CA -2.119 56.001 58.000 0.201 0.000 0.957 143 F CB 0.915 40.011 39.000 0.161 0.000 1.365 143 F HN -0.046 nan 8.300 nan 0.000 0.475 144 N N 1.205 120.157 118.700 0.421 0.000 2.414 144 N HA 0.066 4.807 4.740 0.001 0.000 0.256 144 N C -0.158 175.675 175.510 0.539 0.000 1.029 144 N CA -0.219 53.049 53.050 0.364 0.000 0.948 144 N CB 0.596 39.301 38.487 0.363 0.000 1.102 144 N HN 0.787 nan 8.380 nan 0.000 0.496 145 W N 3.698 125.074 121.300 0.127 0.000 2.381 145 W HA -0.074 4.587 4.660 0.001 0.000 0.301 145 W C 1.862 178.486 176.519 0.173 0.000 1.205 145 W CA 0.254 57.715 57.345 0.194 0.000 1.285 145 W CB -0.974 28.524 29.460 0.062 0.000 1.133 145 W HN 0.619 nan 8.180 nan 0.000 0.521 146 F N 0.367 120.443 119.950 0.211 0.000 2.069 146 F HA -0.286 4.242 4.527 0.001 0.000 0.298 146 F C 2.682 178.452 175.800 -0.050 0.000 1.113 146 F CA 2.346 60.345 58.000 -0.002 0.000 1.214 146 F CB -0.779 38.107 39.000 -0.189 0.000 0.978 146 F HN -0.115 nan 8.300 nan 0.000 0.474 147 H N -0.499 118.632 119.070 0.100 0.000 2.372 147 H HA -0.047 4.510 4.556 0.001 0.000 0.301 147 H C 1.636 176.939 175.328 -0.043 0.000 1.065 147 H CA 1.607 57.632 56.048 -0.038 0.000 1.364 147 H CB -0.382 29.449 29.762 0.114 0.000 1.406 147 H HN 0.316 nan 8.280 nan 0.000 0.521 148 D N 0.205 120.715 120.400 0.185 0.000 2.305 148 D HA 0.005 4.646 4.640 0.001 0.000 0.206 148 D C 2.365 178.649 176.300 -0.028 0.000 0.974 148 D CA 0.078 54.127 54.000 0.082 0.000 0.871 148 D CB 0.199 41.078 40.800 0.132 0.000 0.947 148 D HN 0.257 nan 8.370 nan 0.000 0.516 149 L N 0.682 121.902 121.223 -0.005 0.000 2.109 149 L HA -0.069 4.272 4.340 0.001 0.000 0.207 149 L C 2.177 178.989 176.870 -0.097 0.000 1.086 149 L CA 0.660 55.452 54.840 -0.080 0.000 0.760 149 L CB -0.299 41.717 42.059 -0.072 0.000 0.910 149 L HN -0.023 nan 8.230 nan 0.000 0.437 150 N N 0.554 119.171 118.700 -0.138 0.000 2.084 150 N HA -0.226 4.515 4.740 0.001 0.000 0.190 150 N C 1.840 177.287 175.510 -0.105 0.000 1.030 150 N CA 1.402 54.356 53.050 -0.160 0.000 0.849 150 N CB -0.067 38.242 38.487 -0.297 0.000 1.012 150 N HN 0.277 nan 8.380 nan 0.000 0.423 151 K N 0.350 120.699 120.400 -0.086 0.000 2.097 151 K HA -0.056 4.265 4.320 0.001 0.000 0.206 151 K C 1.848 178.403 176.600 -0.076 0.000 1.049 151 K CA 1.336 57.582 56.287 -0.067 0.000 0.933 151 K CB 0.014 32.484 32.500 -0.050 0.000 0.717 151 K HN 0.109 nan 8.250 nan 0.000 0.442 152 T N 0.349 114.850 114.554 -0.088 0.000 2.777 152 T HA -0.110 4.240 4.350 0.001 0.000 0.266 152 T C 1.804 176.465 174.700 -0.065 0.000 1.040 152 T CA 1.256 63.303 62.100 -0.088 0.000 1.141 152 T CB -0.125 68.683 68.868 -0.100 0.000 0.868 152 T HN -0.026 nan 8.240 nan 0.000 0.444 153 V N 2.603 122.482 119.914 -0.059 0.000 2.332 153 V HA -0.195 3.926 4.120 0.001 0.000 0.248 153 V C 2.455 178.519 176.094 -0.050 0.000 1.055 153 V CA 1.530 63.803 62.300 -0.046 0.000 1.038 153 V CB -0.524 31.272 31.823 -0.045 0.000 0.651 153 V HN 0.502 nan 8.190 nan 0.000 0.450 154 N N -0.159 118.508 118.700 -0.054 0.000 2.142 154 N HA -0.120 4.621 4.740 0.001 0.000 0.186 154 N C 1.759 177.238 175.510 -0.052 0.000 1.023 154 N CA 1.304 54.325 53.050 -0.049 0.000 0.852 154 N CB -0.344 38.115 38.487 -0.047 0.000 0.998 154 N HN 0.376 nan 8.380 nan 0.000 0.424 155 L N 1.621 122.807 121.223 -0.061 0.000 2.012 155 L HA -0.086 4.255 4.340 0.001 0.000 0.210 155 L C 1.997 178.824 176.870 -0.071 0.000 1.073 155 L CA 1.470 56.271 54.840 -0.066 0.000 0.748 155 L CB -0.653 41.360 42.059 -0.077 0.000 0.891 155 L HN 0.104 nan 8.230 nan 0.000 0.431 156 L N -1.237 119.938 121.223 -0.079 0.000 2.240 156 L HA -0.085 4.256 4.340 0.001 0.000 0.211 156 L C 2.671 179.497 176.870 -0.074 0.000 1.106 156 L CA 0.680 55.463 54.840 -0.094 0.000 0.793 156 L CB -0.435 41.551 42.059 -0.121 0.000 0.927 156 L HN 0.223 nan 8.230 nan 0.000 0.446 157 R N 0.239 120.704 120.500 -0.057 0.000 2.115 157 R HA -0.121 4.220 4.340 0.001 0.000 0.230 157 R C 2.076 178.351 176.300 -0.042 0.000 1.111 157 R CA 1.160 57.233 56.100 -0.045 0.000 0.976 157 R CB -0.002 30.276 30.300 -0.037 0.000 0.870 157 R HN 0.320 nan 8.270 nan 0.000 0.445 158 K N -0.744 119.629 120.400 -0.044 0.000 2.308 158 K HA 0.106 4.427 4.320 0.001 0.000 0.197 158 K C 0.362 176.938 176.600 -0.040 0.000 1.049 158 K CA 0.331 56.594 56.287 -0.038 0.000 0.991 158 K CB 0.525 33.003 32.500 -0.037 0.000 0.836 158 K HN -0.115 nan 8.250 nan 0.000 0.500 159 R N 1.133 121.604 120.500 -0.048 0.000 2.494 159 R HA 0.216 4.557 4.340 0.001 0.000 0.305 159 R C -0.757 175.511 176.300 -0.054 0.000 0.959 159 R CA -0.269 55.802 56.100 -0.047 0.000 0.864 159 R CB 1.712 31.982 30.300 -0.050 0.000 1.159 159 R HN -0.130 nan 8.270 nan 0.000 0.446 160 T N 5.145 119.673 114.554 -0.044 0.000 3.185 160 T HA 0.339 4.690 4.350 0.001 0.000 0.287 160 T C 0.593 175.267 174.700 -0.044 0.000 1.051 160 T CA -0.141 61.932 62.100 -0.045 0.000 1.051 160 T CB -0.789 68.059 68.868 -0.033 0.000 1.034 160 T HN 0.478 nan 8.240 nan 0.000 0.685 161 I N 0.181 120.714 120.570 -0.062 0.000 2.865 161 I HA 0.718 4.889 4.170 0.001 0.000 0.302 161 I C -2.742 173.324 176.117 -0.085 0.000 1.140 161 I CA -3.335 57.931 61.300 -0.056 0.000 1.021 161 I CB 2.245 40.212 38.000 -0.055 0.000 1.233 161 I HN 0.052 nan 8.210 nan 0.000 0.427 162 P HA 0.294 nan 4.420 nan 0.000 0.275 162 P C -0.884 176.303 177.300 -0.188 0.000 1.227 162 P CA -0.093 62.951 63.100 -0.093 0.000 0.781 162 P CB 1.293 33.021 31.700 0.046 0.000 0.906 163 A N 4.010 126.611 122.820 -0.365 0.000 2.304 163 A HA 0.673 4.994 4.320 0.001 0.000 0.314 163 A C -0.340 176.977 177.584 -0.445 0.000 1.187 163 A CA -0.732 50.953 52.037 -0.586 0.000 0.810 163 A CB 0.299 18.531 19.000 -1.281 0.000 1.183 163 A HN 0.482 nan 8.150 nan 0.000 0.487 164 I N 2.116 122.613 120.570 -0.122 0.000 2.509 164 I HA 0.644 4.815 4.170 0.001 0.000 0.293 164 I C -0.657 175.569 176.117 0.181 0.000 1.020 164 I CA -0.943 60.344 61.300 -0.022 0.000 1.088 164 I CB 2.124 40.103 38.000 -0.036 0.000 1.267 164 I HN 0.407 nan 8.210 nan 0.000 0.430 165 V N 4.742 124.722 119.914 0.111 0.000 3.012 165 V HA 0.740 4.861 4.120 0.001 0.000 0.307 165 V C -0.418 175.694 176.094 0.029 0.000 1.166 165 V CA -0.547 61.793 62.300 0.068 0.000 0.974 165 V CB 2.165 33.959 31.823 -0.048 0.000 1.040 165 V HN 0.860 nan 8.190 nan 0.000 0.428 166 A N 3.619 126.475 122.820 0.060 0.000 2.498 166 A HA 0.292 4.613 4.320 0.001 0.000 0.239 166 A C 0.454 178.046 177.584 0.013 0.000 1.068 166 A CA 0.299 52.373 52.037 0.062 0.000 0.766 166 A CB -0.251 18.784 19.000 0.057 0.000 1.003 166 A HN 0.973 nan 8.150 nan 0.000 0.497 167 N N 1.394 120.106 118.700 0.020 0.000 3.254 167 N HA 0.111 4.852 4.740 0.001 0.000 0.308 167 N C 0.539 176.062 175.510 0.022 0.000 1.281 167 N CA 0.575 53.631 53.050 0.009 0.000 1.212 167 N CB -0.374 38.126 38.487 0.020 0.000 1.478 167 N HN 0.776 nan 8.380 nan 0.000 0.548 168 T N -1.987 112.574 114.554 0.012 0.000 2.766 168 T HA 0.116 4.466 4.350 0.001 0.000 0.295 168 T C 0.373 175.100 174.700 0.045 0.000 1.024 168 T CA -0.629 61.483 62.100 0.020 0.000 1.018 168 T CB 0.713 69.582 68.868 0.002 0.000 1.002 168 T HN 0.120 nan 8.240 nan 0.000 0.532 169 D N 1.151 121.591 120.400 0.068 0.000 2.362 169 D HA 0.078 4.719 4.640 0.001 0.000 0.238 169 D C 1.190 177.533 176.300 0.072 0.000 1.212 169 D CA -0.315 53.747 54.000 0.103 0.000 0.902 169 D CB 0.510 41.386 40.800 0.127 0.000 1.180 169 D HN 0.535 nan 8.370 nan 0.000 0.445 170 N N -0.545 118.190 118.700 0.058 0.000 2.331 170 N HA -0.066 4.675 4.740 0.001 0.000 0.180 170 N C 0.681 176.224 175.510 0.055 0.000 1.019 170 N CA 0.752 53.823 53.050 0.034 0.000 0.881 170 N CB 0.203 38.695 38.487 0.008 0.000 0.972 170 N HN 0.548 nan 8.380 nan 0.000 0.435 171 T N -2.166 112.426 114.554 0.063 0.000 2.887 171 T HA 0.611 4.962 4.350 0.001 0.000 0.292 171 T C -0.896 173.869 174.700 0.108 0.000 1.087 171 T CA -0.910 61.214 62.100 0.040 0.000 1.009 171 T CB 1.969 70.818 68.868 -0.031 0.000 1.203 171 T HN 0.159 nan 8.240 nan 0.000 0.518 172 Y N -2.050 118.224 120.300 -0.043 0.000 2.562 172 Y HA 0.793 5.344 4.550 0.001 0.000 0.345 172 Y C -3.348 172.519 175.900 -0.055 0.000 1.045 172 Y CA -3.344 54.712 58.100 -0.073 0.000 1.028 172 Y CB 0.638 38.993 38.460 -0.176 0.000 1.297 172 Y HN 0.456 nan 8.280 nan 0.000 0.463 173 P HA 0.229 nan 4.420 nan 0.000 0.271 173 P C 0.056 177.351 177.300 -0.008 0.000 1.220 173 P CA -0.113 62.969 63.100 -0.030 0.000 0.768 173 P CB 1.450 33.214 31.700 0.106 0.000 0.848 174 L N 1.247 122.353 121.223 -0.194 0.000 2.269 174 L HA 0.119 4.460 4.340 0.001 0.000 0.200 174 L C 1.407 178.133 176.870 -0.240 0.000 1.069 174 L CA 1.178 55.952 54.840 -0.111 0.000 0.804 174 L CB -0.099 41.866 42.059 -0.156 0.000 0.987 174 L HN 0.495 nan 8.230 nan 0.000 0.468 175 T N -5.005 109.251 114.554 -0.498 0.000 2.669 175 T HA 0.165 4.515 4.350 0.001 0.000 0.283 175 T C 0.547 174.681 174.700 -0.943 0.000 1.019 175 T CA -0.686 61.021 62.100 -0.656 0.000 1.039 175 T CB 1.969 70.679 68.868 -0.263 0.000 1.374 175 T HN -0.105 nan 8.240 nan 0.000 0.523 176 K N -0.138 119.931 120.400 -0.552 0.000 2.147 176 K HA -0.103 4.218 4.320 0.001 0.000 0.205 176 K C 1.937 178.430 176.600 -0.179 0.000 1.049 176 K CA 2.155 58.292 56.287 -0.251 0.000 0.936 176 K CB -0.531 31.969 32.500 -0.001 0.000 0.722 176 K HN 0.775 nan 8.250 nan 0.000 0.446 177 T N -2.605 111.846 114.554 -0.172 0.000 3.034 177 T HA 0.091 4.442 4.350 0.001 0.000 0.248 177 T C 0.087 174.709 174.700 -0.130 0.000 1.040 177 T CA -0.217 61.813 62.100 -0.115 0.000 1.107 177 T CB 0.147 68.966 68.868 -0.082 0.000 0.932 177 T HN -0.032 nan 8.240 nan 0.000 0.474 178 D N 1.443 121.739 120.400 -0.174 0.000 2.269 178 D HA 0.606 5.247 4.640 0.001 0.000 0.244 178 D C -0.224 175.952 176.300 -0.206 0.000 0.992 178 D CA -0.601 53.299 54.000 -0.166 0.000 0.894 178 D CB 2.318 43.026 40.800 -0.154 0.000 1.248 178 D HN 0.328 nan 8.370 nan 0.000 0.468 179 V N -2.027 117.769 119.914 -0.197 0.000 3.103 179 V HA 0.993 5.114 4.120 0.001 0.000 0.318 179 V C -0.622 175.271 176.094 -0.334 0.000 1.114 179 V CA -0.979 61.165 62.300 -0.261 0.000 1.020 179 V CB 1.558 33.273 31.823 -0.179 0.000 1.085 179 V HN 0.647 nan 8.190 nan 0.000 0.446 180 A N 1.915 124.399 122.820 -0.560 0.000 2.413 180 A HA 0.850 5.171 4.320 0.001 0.000 0.307 180 A C -0.540 176.823 177.584 -0.368 0.000 1.087 180 A CA -0.932 50.791 52.037 -0.523 0.000 0.750 180 A CB 1.205 19.757 19.000 -0.746 0.000 1.296 180 A HN 0.924 nan 8.150 nan 0.000 0.423 181 I N 1.928 122.454 120.570 -0.073 0.000 2.471 181 I HA 0.344 4.515 4.170 0.001 0.000 0.286 181 I C 0.972 177.227 176.117 0.230 0.000 1.079 181 I CA 0.146 61.511 61.300 0.108 0.000 1.398 181 I CB 1.108 39.274 38.000 0.276 0.000 1.403 181 I HN 0.737 nan 8.210 nan 0.000 0.530 182 A N 5.445 128.404 122.820 0.232 0.000 2.242 182 A HA 0.340 4.661 4.320 0.001 0.000 0.304 182 A C 0.947 178.622 177.584 0.151 0.000 1.100 182 A CA -0.491 51.717 52.037 0.285 0.000 0.860 182 A CB 0.455 19.597 19.000 0.236 0.000 1.168 182 A HN 0.733 nan 8.150 nan 0.000 0.503 183 I N 0.650 121.284 120.570 0.108 0.000 2.286 183 I HA -0.097 4.074 4.170 0.001 0.000 0.248 183 I C 2.185 178.270 176.117 -0.052 0.000 1.115 183 I CA 2.233 63.562 61.300 0.048 0.000 1.392 183 I CB -0.727 37.308 38.000 0.058 0.000 1.065 183 I HN 0.666 nan 8.210 nan 0.000 0.418 184 G N -0.363 108.412 108.800 -0.042 0.000 2.432 184 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 184 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 184 G C 1.701 176.530 174.900 -0.118 0.000 1.135 184 G CA 0.594 45.638 45.100 -0.094 0.000 0.767 184 G HN 0.549 nan 8.290 nan 0.000 0.550 185 G N 0.396 109.164 108.800 -0.054 0.000 2.408 185 G HA2 -0.094 3.867 3.960 0.001 0.000 0.217 185 G HA3 -0.094 3.867 3.960 0.001 0.000 0.217 185 G C 1.752 176.584 174.900 -0.114 0.000 1.150 185 G CA 1.077 46.145 45.100 -0.054 0.000 0.776 185 G HN 0.305 nan 8.290 nan 0.000 0.542 186 V N 1.674 121.500 119.914 -0.145 0.000 2.295 186 V HA -0.170 3.950 4.120 0.001 0.000 0.246 186 V C 3.339 179.240 176.094 -0.322 0.000 1.049 186 V CA 2.038 64.183 62.300 -0.259 0.000 1.024 186 V CB -0.945 30.706 31.823 -0.286 0.000 0.648 186 V HN 0.466 nan 8.190 nan 0.000 0.447 187 A N -0.698 121.854 122.820 -0.447 0.000 1.883 187 A HA -0.160 4.161 4.320 0.001 0.000 0.217 187 A C 1.710 178.987 177.584 -0.512 0.000 1.186 187 A CA 1.995 53.528 52.037 -0.840 0.000 0.624 187 A CB -0.861 17.450 19.000 -1.149 0.000 0.822 187 A HN 0.525 nan 8.150 nan 0.000 0.444 191 E N 1.557 121.774 120.200 0.027 0.000 2.204 191 E HA -0.186 4.165 4.350 0.001 0.000 0.195 191 E C 1.982 178.589 176.600 0.013 0.000 0.990 191 E CA 1.735 58.165 56.400 0.051 0.000 0.821 191 E CB 0.004 29.734 29.700 0.049 0.000 0.750 191 E HN 0.590 nan 8.360 nan 0.000 0.477 192 S N 0.452 116.146 115.700 -0.009 0.000 2.419 192 S HA -0.117 4.353 4.470 0.001 0.000 0.233 192 S C 1.879 176.478 174.600 -0.002 0.000 1.016 192 S CA 0.619 58.814 58.200 -0.008 0.000 0.974 192 S CB -0.049 63.143 63.200 -0.014 0.000 0.786 192 S HN 0.081 nan 8.310 nan 0.000 0.492 193 I N 1.345 121.915 120.570 -0.001 0.000 2.429 193 I HA 0.208 4.379 4.170 0.001 0.000 0.247 193 I C 2.239 178.356 176.117 0.001 0.000 1.099 193 I CA 0.754 62.054 61.300 -0.001 0.000 1.422 193 I CB -1.172 36.825 38.000 -0.005 0.000 1.112 193 I HN 0.329 nan 8.210 nan 0.000 0.430 194 L N 0.011 121.239 121.223 0.009 0.000 2.509 194 L HA 0.277 4.618 4.340 0.001 0.000 0.222 194 L C 0.966 177.839 176.870 0.005 0.000 1.123 194 L CA 0.327 55.171 54.840 0.005 0.000 0.856 194 L CB -0.450 41.615 42.059 0.010 0.000 0.985 194 L HN 0.431 nan 8.230 nan 0.000 0.456 195 G N 0.933 109.740 108.800 0.011 0.000 2.746 195 G HA2 -0.257 3.704 3.960 0.001 0.000 0.685 195 G HA3 -0.257 3.704 3.960 0.001 0.000 0.685 195 G C -0.273 174.642 174.900 0.026 0.000 1.350 195 G CA -0.630 44.476 45.100 0.011 0.000 0.837 195 G HN 0.273 nan 8.290 nan 0.000 0.564 196 R N 0.205 120.718 120.500 0.021 0.000 2.504 196 R HA 0.289 4.630 4.340 0.001 0.000 0.291 196 R C 1.123 177.438 176.300 0.025 0.000 0.974 196 R CA 1.078 57.198 56.100 0.033 0.000 1.077 196 R CB 0.178 30.486 30.300 0.014 0.000 0.926 196 R HN 0.774 nan 8.270 nan 0.000 0.407 197 R N 3.339 123.875 120.500 0.061 0.000 2.467 197 R HA 0.155 4.495 4.340 0.001 0.000 0.253 197 R C -1.246 174.957 176.300 -0.160 0.000 0.910 197 R CA 0.096 56.171 56.100 -0.042 0.000 1.167 197 R CB 0.202 30.467 30.300 -0.057 0.000 1.748 197 R HN 0.446 nan 8.270 nan 0.000 0.465 198 F N 1.291 121.175 119.950 -0.111 0.000 2.404 198 F HA 0.499 5.027 4.527 0.001 0.000 0.339 198 F C 0.592 176.269 175.800 -0.205 0.000 1.105 198 F CA -0.995 56.914 58.000 -0.152 0.000 1.087 198 F CB 1.069 39.984 39.000 -0.142 0.000 1.143 198 F HN -0.177 nan 8.300 nan 0.000 0.491 199 I N 4.406 124.861 120.570 -0.192 0.000 2.533 199 I HA 0.182 4.353 4.170 0.001 0.000 0.284 199 I C 0.014 175.872 176.117 -0.432 0.000 1.109 199 I CA 0.094 61.161 61.300 -0.388 0.000 1.412 199 I CB 0.422 38.020 38.000 -0.670 0.000 1.396 199 I HN 0.464 nan 8.210 nan 0.000 0.543 200 R N 5.838 126.094 120.500 -0.407 0.000 2.437 200 R HA 0.536 4.877 4.340 0.001 0.000 0.310 200 R C -1.342 174.762 176.300 -0.327 0.000 0.955 200 R CA -0.633 55.291 56.100 -0.292 0.000 0.851 200 R CB 1.555 31.787 30.300 -0.113 0.000 1.161 200 R HN 0.299 nan 8.270 nan 0.000 0.446 201 F N 1.033 120.956 119.950 -0.044 0.000 2.458 201 F HA 0.720 5.248 4.527 0.001 0.000 0.330 201 F C 1.089 176.852 175.800 -0.061 0.000 1.082 201 F CA -0.325 57.639 58.000 -0.060 0.000 0.995 201 F CB 2.077 41.036 39.000 -0.068 0.000 1.170 201 F HN 0.756 nan 8.300 nan 0.000 0.478 202 G N 1.996 110.878 108.800 0.138 0.000 2.434 202 G HA2 -0.076 3.885 3.960 0.001 0.000 0.671 202 G HA3 -0.076 3.885 3.960 0.001 0.000 0.671 202 G C -1.189 173.684 174.900 -0.046 0.000 1.280 202 G CA -1.399 43.695 45.100 -0.009 0.000 0.975 202 G HN 0.595 nan 8.290 nan 0.000 0.510 203 K N 1.192 121.528 120.400 -0.106 0.000 2.527 203 K HA 0.202 4.523 4.320 0.001 0.000 0.278 203 K C -1.434 175.185 176.600 0.032 0.000 0.981 203 K CA -0.041 56.212 56.287 -0.056 0.000 1.009 203 K CB 0.895 33.380 32.500 -0.025 0.000 0.895 203 K HN 0.316 nan 8.250 nan 0.000 0.493 204 P HA 0.016 nan 4.420 nan 0.000 0.255 204 P C -0.789 176.602 177.300 0.152 0.000 1.301 204 P CA 0.103 63.288 63.100 0.143 0.000 0.817 204 P CB 0.259 32.048 31.700 0.148 0.000 1.259 205 D N 0.156 120.602 120.400 0.077 0.000 2.419 205 D HA 0.023 4.664 4.640 0.001 0.000 0.236 205 D C 1.311 177.643 176.300 0.054 0.000 1.165 205 D CA 0.421 54.468 54.000 0.077 0.000 0.882 205 D CB 0.614 41.450 40.800 0.061 0.000 1.201 205 D HN -0.045 nan 8.370 nan 0.000 0.443 206 S N 0.115 115.885 115.700 0.115 0.000 2.528 206 S HA -0.032 4.439 4.470 0.001 0.000 0.219 206 S C 0.898 175.450 174.600 -0.079 0.000 0.985 206 S CA -0.016 58.257 58.200 0.122 0.000 0.914 206 S CB 0.155 63.527 63.200 0.288 0.000 0.776 206 S HN 0.382 nan 8.310 nan 0.000 0.526 212 A N 0.675 123.340 122.820 -0.259 0.000 1.903 212 A HA -0.255 4.066 4.320 0.001 0.000 0.219 212 A C 1.963 179.497 177.584 -0.083 0.000 1.191 212 A CA 2.426 54.150 52.037 -0.523 0.000 0.638 212 A CB -1.682 16.869 19.000 -0.748 0.000 0.823 212 A HN 0.712 nan 8.150 nan 0.000 0.451 213 Y N 1.167 121.508 120.300 0.069 0.000 2.181 213 Y HA -0.064 4.487 4.550 0.002 0.000 0.288 213 Y C 0.878 176.808 175.900 0.050 0.000 1.146 213 Y CA 0.520 58.732 58.100 0.186 0.000 1.164 213 Y CB -0.497 38.178 38.460 0.360 0.000 0.982 213 Y HN 0.287 nan 8.280 nan 0.000 0.515 217 R N 0.763 121.189 120.500 -0.123 0.000 2.189 217 R HA -0.080 4.261 4.340 0.001 0.000 0.223 217 R C 1.813 178.053 176.300 -0.100 0.000 1.092 217 R CA 1.263 57.269 56.100 -0.157 0.000 0.989 217 R CB -0.027 30.078 30.300 -0.326 0.000 0.876 217 R HN 0.462 nan 8.270 nan 0.000 0.457 218 Q N 0.478 120.225 119.800 -0.088 0.000 2.079 218 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 218 Q C 0.364 176.345 176.000 -0.032 0.000 0.974 218 Q CA 1.246 57.015 55.803 -0.057 0.000 0.840 218 Q CB 0.111 28.814 28.738 -0.057 0.000 0.898 218 Q HN 0.243 nan 8.270 nan 0.000 0.430 222 I N 3.346 123.943 120.570 0.046 0.000 2.607 222 I HA 0.662 4.833 4.170 0.001 0.000 0.290 222 I C -0.956 175.268 176.117 0.179 0.000 1.129 222 I CA -0.309 61.053 61.300 0.103 0.000 1.042 222 I CB 1.581 39.660 38.000 0.132 0.000 1.242 222 I HN 0.591 nan 8.210 nan 0.000 0.421 223 S N 5.177 120.976 115.700 0.165 0.000 2.739 223 S HA 0.509 4.980 4.470 0.001 0.000 0.306 223 S C 0.636 175.293 174.600 0.095 0.000 1.115 223 S CA -0.683 57.625 58.200 0.180 0.000 0.985 223 S CB 1.925 65.169 63.200 0.074 0.000 1.133 223 S HN 0.719 nan 8.310 nan 0.000 0.541 224 K N 0.029 120.384 120.400 -0.075 0.000 2.283 224 K HA 0.068 4.389 4.320 0.001 0.000 0.202 224 K C 1.879 178.405 176.600 -0.124 0.000 1.048 224 K CA 0.578 56.713 56.287 -0.253 0.000 0.948 224 K CB -0.082 32.176 32.500 -0.404 0.000 0.742 224 K HN 0.397 nan 8.250 nan 0.000 0.458 225 R N 1.018 121.489 120.500 -0.049 0.000 2.280 225 R HA -0.056 4.285 4.340 0.001 0.000 0.207 225 R C 0.645 176.988 176.300 0.070 0.000 1.043 225 R CA 0.882 56.983 56.100 0.001 0.000 1.006 225 R CB 0.028 30.319 30.300 -0.015 0.000 0.885 225 R HN 0.399 nan 8.270 nan 0.000 0.467 226 E N 0.246 120.489 120.200 0.071 0.000 2.499 226 E HA 0.243 4.594 4.350 0.001 0.000 0.199 226 E C -0.171 176.529 176.600 0.166 0.000 1.016 226 E CA -0.042 56.438 56.400 0.133 0.000 0.933 226 E CB 0.562 30.302 29.700 0.066 0.000 1.050 226 E HN 0.156 nan 8.360 nan 0.000 0.462 227 I N 1.751 122.335 120.570 0.023 0.000 2.436 227 I HA 0.274 4.445 4.170 0.001 0.000 0.289 227 I C -0.684 175.137 176.117 -0.493 0.000 1.010 227 I CA -0.989 60.131 61.300 -0.299 0.000 1.098 227 I CB 1.531 39.215 38.000 -0.526 0.000 1.266 227 I HN -0.004 nan 8.210 nan 0.000 0.434 231 G N 2.056 110.919 108.800 0.104 0.000 2.684 231 G HA2 0.660 4.621 3.960 0.001 0.000 0.290 231 G HA3 0.660 4.621 3.960 0.001 0.000 0.290 231 G C -0.415 174.524 174.900 0.067 0.000 1.425 231 G CA 0.200 45.363 45.100 0.104 0.000 0.822 231 G HN 0.678 nan 8.290 nan 0.000 0.482 232 D N -1.244 119.194 120.400 0.064 0.000 2.398 232 D HA 0.116 4.757 4.640 0.001 0.000 0.210 232 D C 0.142 176.461 176.300 0.032 0.000 1.094 232 D CA 0.198 54.228 54.000 0.050 0.000 0.839 232 D CB 0.693 41.533 40.800 0.065 0.000 0.963 232 D HN 0.187 nan 8.370 nan 0.000 0.506 233 T N 0.999 115.550 114.554 -0.005 0.000 2.841 233 T HA 0.344 4.694 4.350 0.001 0.000 0.285 233 T C 1.340 175.952 174.700 -0.146 0.000 0.991 233 T CA -0.613 61.423 62.100 -0.106 0.000 0.966 233 T CB 2.257 71.001 68.868 -0.207 0.000 0.962 233 T HN -0.126 nan 8.240 nan 0.000 0.438 234 L N 2.024 123.191 121.223 -0.094 0.000 2.044 234 L HA -0.068 4.273 4.340 0.001 0.000 0.205 234 L C 2.686 179.560 176.870 0.006 0.000 1.075 234 L CA 1.113 55.959 54.840 0.010 0.000 0.747 234 L CB -0.416 41.705 42.059 0.103 0.000 0.903 234 L HN 0.803 nan 8.230 nan 0.000 0.435 235 H N -1.743 117.365 119.070 0.063 0.000 2.547 235 H HA 0.044 4.601 4.556 0.001 0.000 0.272 235 H C 1.670 177.043 175.328 0.074 0.000 0.989 235 H CA 1.406 57.491 56.048 0.061 0.000 1.214 235 H CB -0.339 29.451 29.762 0.047 0.000 1.389 235 H HN 0.419 nan 8.280 nan 0.000 0.577 236 T N -1.593 112.862 114.554 -0.165 0.000 3.311 236 T HA -0.006 4.345 4.350 0.001 0.000 0.239 236 T C 1.470 176.208 174.700 0.063 0.000 0.976 236 T CA 0.301 62.388 62.100 -0.022 0.000 1.283 236 T CB 0.005 68.837 68.868 -0.061 0.000 1.113 236 T HN 0.021 nan 8.240 nan 0.000 0.392 237 D N 1.811 122.236 120.400 0.041 0.000 2.084 237 D HA -0.004 4.637 4.640 0.001 0.000 0.196 237 D C 2.197 178.576 176.300 0.132 0.000 0.985 237 D CA 0.986 55.065 54.000 0.132 0.000 0.826 237 D CB -0.115 40.745 40.800 0.100 0.000 0.978 237 D HN 0.280 nan 8.370 nan 0.000 0.456 238 I N 0.675 121.287 120.570 0.070 0.000 2.333 238 I HA -0.117 4.054 4.170 0.001 0.000 0.246 238 I C 2.485 178.638 176.117 0.059 0.000 1.106 238 I CA 0.405 61.738 61.300 0.055 0.000 1.411 238 I CB -1.109 36.915 38.000 0.041 0.000 1.082 238 I HN 0.000 nan 8.210 nan 0.000 0.420 239 L N 1.656 122.925 121.223 0.076 0.000 2.042 239 L HA -0.070 4.270 4.340 0.001 0.000 0.210 239 L C 2.358 179.297 176.870 0.116 0.000 1.076 239 L CA 2.286 57.179 54.840 0.090 0.000 0.749 239 L CB -1.253 40.870 42.059 0.106 0.000 0.893 239 L HN 0.213 nan 8.230 nan 0.000 0.432 240 G N -1.276 107.632 108.800 0.178 0.000 2.404 240 G HA2 -0.151 3.810 3.960 0.001 0.000 0.215 240 G HA3 -0.151 3.810 3.960 0.001 0.000 0.215 240 G C 1.517 176.509 174.900 0.154 0.000 1.174 240 G CA 0.529 45.816 45.100 0.312 0.000 0.780 240 G HN 0.602 nan 8.290 nan 0.000 0.537 241 G N 1.146 109.938 108.800 -0.014 0.000 2.491 241 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 241 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 241 G C 1.786 176.598 174.900 -0.146 0.000 1.180 241 G CA 1.265 46.185 45.100 -0.301 0.000 0.774 241 G HN 0.387 nan 8.290 nan 0.000 0.562 242 N N 0.753 119.426 118.700 -0.045 0.000 2.084 242 N HA -0.059 4.682 4.740 0.001 0.000 0.190 242 N C 2.164 177.670 175.510 -0.007 0.000 1.030 242 N CA 1.068 54.100 53.050 -0.030 0.000 0.849 242 N CB -0.324 38.159 38.487 -0.006 0.000 1.012 242 N HN 0.366 nan 8.380 nan 0.000 0.423 243 K N -0.475 119.953 120.400 0.046 0.000 2.209 243 K HA -0.095 4.226 4.320 0.001 0.000 0.204 243 K C 1.387 178.046 176.600 0.098 0.000 1.048 243 K CA 0.651 56.984 56.287 0.077 0.000 0.940 243 K CB -0.177 32.397 32.500 0.123 0.000 0.729 243 K HN 0.130 nan 8.250 nan 0.000 0.451 244 F N 0.497 120.395 119.950 -0.086 0.000 2.797 244 F HA 0.140 4.668 4.527 0.001 0.000 0.302 244 F C 1.041 176.746 175.800 -0.157 0.000 1.130 244 F CA 0.720 58.655 58.000 -0.108 0.000 1.387 244 F CB 0.438 39.319 39.000 -0.198 0.000 1.107 244 F HN 0.167 nan 8.300 nan 0.000 0.577 245 G N 1.262 109.945 108.800 -0.195 0.000 2.131 245 G HA2 -0.235 3.726 3.960 0.001 0.000 0.223 245 G HA3 -0.235 3.726 3.960 0.001 0.000 0.223 245 G C -0.033 174.736 174.900 -0.219 0.000 0.990 245 G CA 0.150 45.106 45.100 -0.241 0.000 0.671 245 G HN 0.335 nan 8.290 nan 0.000 0.521 246 L N 0.515 121.630 121.223 -0.180 0.000 2.343 246 L HA 0.495 4.836 4.340 0.001 0.000 0.275 246 L C 0.122 176.914 176.870 -0.131 0.000 1.056 246 L CA -1.242 53.488 54.840 -0.183 0.000 0.804 246 L CB 0.691 42.602 42.059 -0.247 0.000 1.203 246 L HN -0.071 nan 8.230 nan 0.000 0.440 247 D N 1.119 121.462 120.400 -0.096 0.000 2.443 247 D HA 0.206 4.847 4.640 0.001 0.000 0.239 247 D C 0.097 176.340 176.300 -0.094 0.000 1.136 247 D CA 0.376 54.349 54.000 -0.045 0.000 0.879 247 D CB 0.983 41.835 40.800 0.087 0.000 1.195 247 D HN 0.580 nan 8.370 nan 0.000 0.443 248 T N -1.702 112.828 114.554 -0.040 0.000 2.887 248 T HA 0.770 5.121 4.350 0.001 0.000 0.288 248 T C -0.593 174.145 174.700 0.064 0.000 1.021 248 T CA -1.137 60.953 62.100 -0.016 0.000 1.000 248 T CB 1.929 70.790 68.868 -0.011 0.000 1.034 248 T HN 0.299 nan 8.240 nan 0.000 0.467 249 A N 2.730 125.601 122.820 0.086 0.000 2.311 249 A HA 0.684 5.005 4.320 0.001 0.000 0.306 249 A C -0.663 176.985 177.584 0.106 0.000 1.189 249 A CA -0.819 51.313 52.037 0.159 0.000 0.791 249 A CB 0.782 19.936 19.000 0.255 0.000 1.172 249 A HN 0.910 nan 8.150 nan 0.000 0.481 250 L N 4.584 125.864 121.223 0.094 0.000 2.290 250 L HA 0.610 4.951 4.340 0.001 0.000 0.284 250 L C 0.095 176.993 176.870 0.048 0.000 1.078 250 L CA -0.010 54.868 54.840 0.063 0.000 0.815 250 L CB 1.227 43.319 42.059 0.056 0.000 1.162 250 L HN 0.692 nan 8.230 nan 0.000 0.435 251 V N 3.549 123.472 119.914 0.015 0.000 2.850 251 V HA 0.481 4.602 4.120 0.001 0.000 0.315 251 V C 0.384 176.478 176.094 -0.000 0.000 1.064 251 V CA -0.692 61.593 62.300 -0.024 0.000 0.979 251 V CB 1.701 33.463 31.823 -0.102 0.000 1.039 251 V HN 0.790 nan 8.190 nan 0.000 0.452 252 L N 1.473 122.693 121.223 -0.006 0.000 2.857 252 L HA 0.187 4.528 4.340 0.001 0.000 0.249 252 L C 1.772 178.650 176.870 0.013 0.000 1.172 252 L CA 0.576 55.423 54.840 0.013 0.000 0.980 252 L CB 0.258 42.328 42.059 0.017 0.000 1.299 252 L HN 0.992 nan 8.230 nan 0.000 0.535 253 T N -3.485 111.069 114.554 -0.000 0.000 3.129 253 T HA 0.251 4.601 4.350 0.001 0.000 0.251 253 T C 0.995 175.713 174.700 0.031 0.000 1.117 253 T CA 0.444 62.544 62.100 0.000 0.000 1.034 253 T CB 0.519 69.368 68.868 -0.031 0.000 0.968 253 T HN 0.325 nan 8.240 nan 0.000 0.526 254 G N 1.161 109.993 108.800 0.053 0.000 3.377 254 G HA2 0.271 4.232 3.960 0.001 0.000 0.182 254 G HA3 0.271 4.232 3.960 0.001 0.000 0.182 254 G C 0.466 175.424 174.900 0.096 0.000 1.166 254 G CA -0.457 44.697 45.100 0.090 0.000 0.771 254 G HN 0.103 nan 8.290 nan 0.000 0.701 255 N N 0.600 119.359 118.700 0.099 0.000 2.309 255 N HA 0.003 4.744 4.740 0.001 0.000 0.182 255 N C 0.322 175.882 175.510 0.085 0.000 1.018 255 N CA 0.867 53.976 53.050 0.098 0.000 0.876 255 N CB -0.053 38.495 38.487 0.103 0.000 0.972 255 N HN 0.266 nan 8.380 nan 0.000 0.434 256 T N 2.074 116.670 114.554 0.071 0.000 2.801 256 T HA 0.364 4.715 4.350 0.001 0.000 0.306 256 T C 0.367 175.098 174.700 0.053 0.000 1.020 256 T CA -0.561 61.577 62.100 0.063 0.000 0.948 256 T CB 1.406 70.309 68.868 0.058 0.000 0.962 256 T HN -0.021 nan 8.240 nan 0.000 0.465 257 R N 1.807 122.337 120.500 0.051 0.000 2.528 257 R HA 0.431 4.772 4.340 0.001 0.000 0.271 257 R C 1.628 177.951 176.300 0.037 0.000 1.056 257 R CA -0.704 55.423 56.100 0.044 0.000 1.117 257 R CB 0.999 31.326 30.300 0.044 0.000 1.085 257 R HN 0.578 nan 8.270 nan 0.000 0.530 258 I N 1.257 121.846 120.570 0.032 0.000 2.264 258 I HA -0.309 3.862 4.170 0.001 0.000 0.248 258 I C 0.735 176.869 176.117 0.028 0.000 1.111 258 I CA 1.738 63.056 61.300 0.029 0.000 1.382 258 I CB 0.087 38.102 38.000 0.025 0.000 1.060 258 I HN 0.593 nan 8.210 nan 0.000 0.418 259 D N 0.633 121.049 120.400 0.027 0.000 2.264 259 D HA -0.131 4.509 4.640 0.001 0.000 0.208 259 D C 1.230 177.546 176.300 0.026 0.000 0.966 259 D CA 0.994 55.009 54.000 0.025 0.000 0.864 259 D CB -0.193 40.621 40.800 0.024 0.000 0.933 259 D HN 0.484 nan 8.370 nan 0.000 0.499 260 D N -0.557 119.861 120.400 0.031 0.000 2.441 260 D HA 0.185 4.826 4.640 0.001 0.000 0.210 260 D C 1.862 178.183 176.300 0.036 0.000 1.102 260 D CA 0.095 54.114 54.000 0.033 0.000 0.840 260 D CB 0.312 41.134 40.800 0.037 0.000 0.990 260 D HN 0.024 nan 8.370 nan 0.000 0.505 261 A N 1.480 124.322 122.820 0.036 0.000 1.865 261 A HA -0.255 4.066 4.320 0.001 0.000 0.217 261 A C 2.104 179.710 177.584 0.036 0.000 1.191 261 A CA 1.858 53.918 52.037 0.039 0.000 0.623 261 A CB -0.517 18.505 19.000 0.037 0.000 0.826 261 A HN 0.240 nan 8.150 nan 0.000 0.444 262 E N -1.094 119.124 120.200 0.030 0.000 2.072 262 E HA -0.148 4.203 4.350 0.001 0.000 0.191 262 E C 1.983 178.599 176.600 0.026 0.000 0.985 262 E CA 1.611 58.027 56.400 0.027 0.000 0.801 262 E CB -0.156 29.558 29.700 0.023 0.000 0.750 262 E HN 0.557 nan 8.360 nan 0.000 0.452 263 T N 0.794 115.364 114.554 0.026 0.000 2.777 263 T HA -0.104 4.247 4.350 0.001 0.000 0.266 263 T C 1.707 176.424 174.700 0.028 0.000 1.040 263 T CA 1.303 63.417 62.100 0.024 0.000 1.141 263 T CB -0.079 68.802 68.868 0.023 0.000 0.868 263 T HN 0.148 nan 8.240 nan 0.000 0.444 264 K N 0.521 120.943 120.400 0.036 0.000 2.057 264 K HA 0.055 4.376 4.320 0.001 0.000 0.206 264 K C 2.233 178.862 176.600 0.047 0.000 1.050 264 K CA 1.060 57.374 56.287 0.045 0.000 0.935 264 K CB -0.323 32.212 32.500 0.059 0.000 0.715 264 K HN 0.302 nan 8.250 nan 0.000 0.439 265 I N 1.381 121.976 120.570 0.042 0.000 2.208 265 I HA -0.312 3.859 4.170 0.001 0.000 0.245 265 I C 2.545 178.681 176.117 0.031 0.000 1.097 265 I CA 1.293 62.616 61.300 0.038 0.000 1.363 265 I CB -0.137 37.882 38.000 0.032 0.000 1.051 265 I HN 0.147 nan 8.210 nan 0.000 0.413 266 K N 0.823 121.239 120.400 0.027 0.000 2.057 266 K HA -0.158 4.163 4.320 0.001 0.000 0.206 266 K C 2.282 178.895 176.600 0.021 0.000 1.050 266 K CA 1.781 58.081 56.287 0.021 0.000 0.935 266 K CB 0.000 32.511 32.500 0.018 0.000 0.715 266 K HN 0.370 nan 8.250 nan 0.000 0.439 267 S N -0.222 115.492 115.700 0.023 0.000 2.387 267 S HA -0.123 4.347 4.470 0.001 0.000 0.226 267 S C 2.068 176.682 174.600 0.023 0.000 1.026 267 S CA 1.410 59.622 58.200 0.020 0.000 0.972 267 S CB -0.618 62.593 63.200 0.018 0.000 0.814 267 S HN 0.538 nan 8.310 nan 0.000 0.477 268 T N -2.027 112.547 114.554 0.032 0.000 2.978 268 T HA 0.392 4.743 4.350 0.001 0.000 0.262 268 T C 1.789 176.511 174.700 0.036 0.000 1.063 268 T CA 0.827 62.950 62.100 0.039 0.000 1.140 268 T CB -0.869 68.035 68.868 0.060 0.000 0.886 268 T HN 1.193 nan 8.240 nan 0.000 0.470 269 G N 1.610 110.429 108.800 0.031 0.000 2.153 269 G HA2 -0.211 3.750 3.960 0.001 0.000 0.252 269 G HA3 -0.211 3.750 3.960 0.001 0.000 0.252 269 G C 0.019 174.937 174.900 0.030 0.000 0.994 269 G CA 0.201 45.317 45.100 0.026 0.000 0.698 269 G HN 0.684 nan 8.290 nan 0.000 0.521 270 I N 1.116 121.709 120.570 0.039 0.000 2.291 270 I HA 0.374 4.544 4.170 0.001 0.000 0.290 270 I C 0.185 176.322 176.117 0.032 0.000 1.050 270 I CA -0.775 60.551 61.300 0.042 0.000 1.245 270 I CB 1.460 39.498 38.000 0.064 0.000 1.405 270 I HN -0.117 nan 8.210 nan 0.000 0.478 271 V N 8.741 128.666 119.914 0.018 0.000 2.357 271 V HA 0.351 4.471 4.120 0.001 0.000 0.284 271 V C -1.945 174.146 176.094 -0.005 0.000 1.018 271 V CA -1.638 60.666 62.300 0.007 0.000 0.841 271 V CB 1.261 33.082 31.823 -0.003 0.000 0.991 271 V HN 0.556 nan 8.190 nan 0.000 0.437 272 P HA 0.229 nan 4.420 nan 0.000 0.274 272 P C 0.824 178.086 177.300 -0.064 0.000 1.231 272 P CA -0.156 62.938 63.100 -0.010 0.000 0.790 272 P CB 1.038 32.752 31.700 0.023 0.000 0.951 273 T N -0.068 114.418 114.554 -0.112 0.000 2.746 273 T HA -0.074 4.277 4.350 0.001 0.000 0.267 273 T C 0.597 174.979 174.700 -0.531 0.000 1.039 273 T CA 1.506 63.424 62.100 -0.304 0.000 1.142 273 T CB -0.432 68.259 68.868 -0.295 0.000 0.866 273 T HN 0.519 nan 8.240 nan 0.000 0.444 274 H N -0.962 118.135 119.070 0.045 0.000 2.851 274 H HA 0.532 5.088 4.556 0.001 0.000 0.372 274 H C -0.863 174.503 175.328 0.063 0.000 1.158 274 H CA -0.969 55.115 56.048 0.060 0.000 1.159 274 H CB 1.593 31.407 29.762 0.085 0.000 1.757 274 H HN 0.111 nan 8.280 nan 0.000 0.546 275 I N 2.058 122.739 120.570 0.185 0.000 2.433 275 I HA 0.358 4.528 4.170 0.001 0.000 0.292 275 I C -0.272 175.919 176.117 0.124 0.000 1.001 275 I CA -0.457 60.918 61.300 0.124 0.000 1.119 275 I CB 1.414 39.461 38.000 0.080 0.000 1.289 275 I HN 0.346 nan 8.210 nan 0.000 0.438 276 C N 3.758 123.119 119.300 0.101 0.000 2.898 276 C HA 0.264 4.725 4.460 0.001 0.000 0.304 276 C C 1.507 176.513 174.990 0.027 0.000 1.237 276 C CA -0.609 58.460 59.018 0.085 0.000 1.529 276 C CB 2.061 29.878 27.740 0.129 0.000 2.021 276 C HN 0.832 nan 8.230 nan 0.000 0.474 277 E N 0.643 120.853 120.200 0.017 0.000 2.106 277 E HA -0.040 4.311 4.350 0.001 0.000 0.192 277 E C 0.693 177.266 176.600 -0.046 0.000 0.984 277 E CA 1.115 57.512 56.400 -0.005 0.000 0.806 277 E CB 0.227 29.928 29.700 0.002 0.000 0.750 277 E HN 0.618 nan 8.360 nan 0.000 0.458 278 S N -2.371 113.273 115.700 -0.093 0.000 2.565 278 S HA 0.451 4.922 4.470 0.001 0.000 0.274 278 S C -0.503 173.876 174.600 -0.369 0.000 1.144 278 S CA -0.132 57.966 58.200 -0.170 0.000 0.849 278 S CB 1.464 64.600 63.200 -0.106 0.000 1.103 278 S HN 0.037 nan 8.310 nan 0.000 0.455 279 A N 2.143 124.657 122.820 -0.509 0.000 2.169 279 A HA 0.366 4.687 4.320 0.001 0.000 0.212 279 A C 0.555 177.930 177.584 -0.349 0.000 1.153 279 A CA 0.499 52.004 52.037 -0.886 0.000 0.756 279 A CB -0.364 18.305 19.000 -0.553 0.000 0.813 279 A HN 0.888 nan 8.150 nan 0.000 0.471 280 V N 2.809 122.606 119.914 -0.195 0.000 2.421 280 V HA 0.148 4.269 4.120 0.001 0.000 0.271 280 V C 0.384 176.466 176.094 -0.019 0.000 1.031 280 V CA 0.125 62.372 62.300 -0.088 0.000 1.032 280 V CB -0.502 31.276 31.823 -0.075 0.000 1.009 280 V HN 0.480 nan 8.190 nan 0.000 0.477 281 I N 1.486 122.063 120.570 0.011 0.000 2.677 281 I HA 0.624 4.795 4.170 0.001 0.000 0.305 281 I C 0.219 176.311 176.117 -0.042 0.000 0.988 281 I CA -0.601 60.691 61.300 -0.013 0.000 1.260 281 I CB 1.043 38.986 38.000 -0.096 0.000 1.410 281 I HN 0.335 nan 8.210 nan 0.000 0.523 282 E N 4.369 124.538 120.200 -0.051 0.000 2.283 282 E HA 0.552 4.903 4.350 0.001 0.000 0.278 282 E C -0.494 176.083 176.600 -0.039 0.000 1.027 282 E CA -0.055 56.324 56.400 -0.036 0.000 0.843 282 E CB 1.391 31.075 29.700 -0.027 0.000 1.062 282 E HN 0.680 nan 8.360 nan 0.000 0.401 283 L N 0.000 121.216 121.223 -0.011 0.000 2.949 283 L HA 0.000 4.341 4.340 0.001 0.000 0.249 283 L CA 0.000 54.846 54.840 0.010 0.000 0.813 283 L CB 0.000 42.064 42.059 0.009 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502