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 2g6x_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPAMEIECRI TGTLNGVEFE LVGGGEGTPE QGRMTNKMKS TKGALTFSPY DATA SEQUENCE LLSHVMXXXF YHFGTYPSGY ENPFLHAINN GGYTNTRIEK YEDGGVLHVS DATA SEQUENCE FSYRYEAGRV IGDFKVMGTG FPEDSVIFTD KIIRSNATVE HLHPMGDNDL DATA SEQUENCE DGSFTRTFSL RDGGYYSSVV DSHMHFKSAI HPSILQNGGP MFAFRRVEED DATA SEQUENCE HSNTELGIVE YQHAFKTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.063 0.000 1.165 1 L CA 0.000 54.871 54.840 0.051 0.000 0.813 1 L CB 0.000 42.084 42.059 0.041 0.000 0.961 2 P HA 0.532 nan 4.420 nan 0.000 0.315 2 P C -1.058 176.296 177.300 0.089 0.000 1.370 2 P CA 0.084 63.225 63.100 0.069 0.000 0.854 2 P CB 0.345 32.077 31.700 0.053 0.000 2.140 3 A N -0.032 122.833 122.820 0.075 0.000 2.838 3 A HA 0.486 4.793 4.320 -0.022 0.000 0.337 3 A C 0.267 177.893 177.584 0.071 0.000 1.383 3 A CA -0.483 51.596 52.037 0.071 0.000 0.985 3 A CB -1.143 17.881 19.000 0.039 0.000 1.157 3 A HN 0.420 nan 8.150 nan 0.000 0.497 4 M N 1.891 121.570 119.600 0.132 0.000 2.251 4 M HA 0.043 4.510 4.480 -0.022 0.000 0.343 4 M C 0.067 176.402 176.300 0.058 0.000 1.245 4 M CA 0.622 56.009 55.300 0.145 0.000 1.061 4 M CB 0.394 33.177 32.600 0.305 0.000 1.723 4 M HN 0.523 nan 8.290 nan 0.000 0.449 5 E N 5.160 125.377 120.200 0.030 0.000 2.313 5 E HA 0.296 4.633 4.350 -0.022 0.000 0.276 5 E C -0.899 175.657 176.600 -0.073 0.000 1.031 5 E CA 0.067 56.446 56.400 -0.034 0.000 0.857 5 E CB 0.953 30.641 29.700 -0.020 0.000 1.040 5 E HN 0.595 nan 8.360 nan 0.000 0.408 6 I N 2.709 123.173 120.570 -0.178 0.000 2.406 6 I HA 0.146 4.303 4.170 -0.022 0.000 0.290 6 I C 0.035 176.036 176.117 -0.194 0.000 0.999 6 I CA -0.478 60.647 61.300 -0.293 0.000 1.124 6 I CB 1.364 38.999 38.000 -0.608 0.000 1.289 6 I HN 0.297 nan 8.210 nan 0.000 0.441 7 E N 5.299 125.426 120.200 -0.122 0.000 2.195 7 E HA 0.582 4.919 4.350 -0.022 0.000 0.271 7 E C -1.431 175.166 176.600 -0.005 0.000 0.923 7 E CA -0.789 55.572 56.400 -0.064 0.000 0.790 7 E CB 2.780 32.451 29.700 -0.048 0.000 1.155 7 E HN 0.417 nan 8.360 nan 0.000 0.402 8 C N 2.543 121.833 119.300 -0.016 0.000 2.535 8 C HA 0.532 4.979 4.460 -0.022 0.000 0.319 8 C C -0.950 173.959 174.990 -0.134 0.000 1.171 8 C CA -0.498 58.487 59.018 -0.054 0.000 1.394 8 C CB 0.918 28.728 27.740 0.117 0.000 1.990 8 C HN 0.892 nan 8.230 nan 0.000 0.466 9 R N 4.992 125.333 120.500 -0.264 0.000 2.534 9 R HA 0.799 5.126 4.340 -0.022 0.000 0.301 9 R C -1.572 174.579 176.300 -0.248 0.000 0.961 9 R CA -0.502 55.474 56.100 -0.207 0.000 0.871 9 R CB 1.003 31.197 30.300 -0.177 0.000 1.170 9 R HN 0.795 nan 8.270 nan 0.000 0.446 10 I N 3.811 124.316 120.570 -0.109 0.000 2.418 10 I HA 0.295 4.452 4.170 -0.022 0.000 0.287 10 I C -0.291 175.771 176.117 -0.091 0.000 1.008 10 I CA -0.576 60.702 61.300 -0.036 0.000 1.104 10 I CB 2.262 40.340 38.000 0.130 0.000 1.264 10 I HN 0.694 nan 8.210 nan 0.000 0.438 11 T N 1.806 116.247 114.554 -0.189 0.000 2.893 11 T HA 0.959 5.296 4.350 -0.022 0.000 0.291 11 T C -0.222 174.147 174.700 -0.551 0.000 1.028 11 T CA -0.698 61.197 62.100 -0.341 0.000 0.995 11 T CB 2.404 71.133 68.868 -0.232 0.000 1.051 11 T HN 0.906 nan 8.240 nan 0.000 0.470 12 G N 0.888 109.121 108.800 -0.944 0.000 2.335 12 G HA2 0.582 4.529 3.960 -0.022 0.000 0.291 12 G HA3 0.582 4.529 3.960 -0.022 0.000 0.291 12 G C -0.944 173.572 174.900 -0.640 0.000 1.261 12 G CA -0.208 44.449 45.100 -0.739 0.000 0.871 12 G HN 1.386 nan 8.290 nan 0.000 0.491 13 T N -1.922 112.536 114.554 -0.160 0.000 2.876 13 T HA 0.732 5.069 4.350 -0.022 0.000 0.289 13 T C -1.063 173.836 174.700 0.332 0.000 1.014 13 T CA -0.589 61.586 62.100 0.125 0.000 0.986 13 T CB 2.087 70.993 68.868 0.063 0.000 1.021 13 T HN 1.143 nan 8.240 nan 0.000 0.458 14 L N 2.763 124.187 121.223 0.335 0.000 2.404 14 L HA 0.542 4.869 4.340 -0.022 0.000 0.272 14 L C -0.639 176.318 176.870 0.145 0.000 0.980 14 L CA -0.388 54.516 54.840 0.106 0.000 0.836 14 L CB 1.044 42.877 42.059 -0.377 0.000 1.238 14 L HN 0.821 nan 8.230 nan 0.000 0.408 15 N N 4.209 123.013 118.700 0.174 0.000 2.714 15 N HA -0.217 4.510 4.740 -0.022 0.000 0.252 15 N C 0.894 176.472 175.510 0.112 0.000 1.014 15 N CA 1.490 54.640 53.050 0.168 0.000 0.735 15 N CB -1.017 37.590 38.487 0.201 0.000 0.924 15 N HN 1.151 nan 8.380 nan 0.000 0.540 16 G N -3.418 105.445 108.800 0.104 0.000 2.253 16 G HA2 -0.322 3.625 3.960 -0.022 0.000 0.251 16 G HA3 -0.322 3.625 3.960 -0.022 0.000 0.251 16 G C 0.034 174.987 174.900 0.089 0.000 0.998 16 G CA 0.210 45.356 45.100 0.077 0.000 0.621 16 G HN 0.548 nan 8.290 nan 0.000 0.524 17 V N 1.941 121.937 119.914 0.135 0.000 2.406 17 V HA 0.408 4.515 4.120 -0.022 0.000 0.272 17 V C 0.664 176.895 176.094 0.228 0.000 1.043 17 V CA -0.543 61.850 62.300 0.156 0.000 0.915 17 V CB 1.534 33.460 31.823 0.173 0.000 0.988 17 V HN 0.393 nan 8.190 nan 0.000 0.466 18 E N 4.162 124.449 120.200 0.145 0.000 2.360 18 E HA 0.433 4.770 4.350 -0.022 0.000 0.269 18 E C -0.861 175.851 176.600 0.187 0.000 1.022 18 E CA -0.018 56.430 56.400 0.080 0.000 0.887 18 E CB 0.856 30.564 29.700 0.014 0.000 0.990 18 E HN 0.601 nan 8.360 nan 0.000 0.426 19 F N 0.148 120.137 119.950 0.064 0.000 2.629 19 F HA 0.643 5.148 4.527 -0.036 0.000 0.316 19 F C -0.821 174.998 175.800 0.032 0.000 1.081 19 F CA -1.095 56.943 58.000 0.063 0.000 0.954 19 F CB 1.500 40.583 39.000 0.138 0.000 1.337 19 F HN 0.318 nan 8.300 nan 0.000 0.474 20 E N 2.142 122.441 120.200 0.166 0.000 2.347 20 E HA 0.585 4.922 4.350 -0.022 0.000 0.285 20 E C -2.484 174.171 176.600 0.090 0.000 0.925 20 E CA -0.719 55.703 56.400 0.037 0.000 0.779 20 E CB 2.297 31.972 29.700 -0.042 0.000 1.233 20 E HN 0.816 nan 8.360 nan 0.000 0.414 21 L N 3.104 124.374 121.223 0.079 0.000 2.354 21 L HA 0.739 5.066 4.340 -0.022 0.000 0.269 21 L C -0.682 176.192 176.870 0.006 0.000 1.005 21 L CA -1.004 53.867 54.840 0.051 0.000 0.819 21 L CB 2.019 44.126 42.059 0.081 0.000 1.311 21 L HN 0.506 nan 8.230 nan 0.000 0.423 22 V N -1.327 118.585 119.914 -0.004 0.000 2.841 22 V HA 1.108 5.215 4.120 -0.022 0.000 0.310 22 V C -0.284 175.802 176.094 -0.013 0.000 1.090 22 V CA 0.189 62.475 62.300 -0.022 0.000 0.930 22 V CB 1.270 33.073 31.823 -0.033 0.000 1.014 22 V HN 0.977 nan 8.190 nan 0.000 0.425 23 G N 1.191 109.981 108.800 -0.017 0.000 2.392 23 G HA2 0.892 4.839 3.960 -0.022 0.000 0.260 23 G HA3 0.892 4.839 3.960 -0.022 0.000 0.260 23 G C -0.203 174.686 174.900 -0.019 0.000 1.226 23 G CA 0.184 45.277 45.100 -0.011 0.000 0.913 23 G HN 2.230 nan 8.290 nan 0.000 0.483 24 G N -2.546 106.241 108.800 -0.022 0.000 2.360 24 G HA2 0.797 4.744 3.960 -0.022 0.000 0.276 24 G HA3 0.797 4.744 3.960 -0.022 0.000 0.276 24 G C -0.044 174.809 174.900 -0.078 0.000 1.256 24 G CA 1.184 46.251 45.100 -0.055 0.000 0.890 24 G HN 2.324 nan 8.290 nan 0.000 0.486 25 G N -1.143 107.576 108.800 -0.135 0.000 2.512 25 G HA2 0.722 4.669 3.960 -0.022 0.000 0.186 25 G HA3 0.722 4.669 3.960 -0.022 0.000 0.186 25 G C -1.445 173.336 174.900 -0.199 0.000 1.189 25 G CA 0.859 45.870 45.100 -0.148 0.000 0.994 25 G HN 1.566 nan 8.290 nan 0.000 0.506 26 E N -1.658 118.389 120.200 -0.255 0.000 2.430 26 E HA 0.699 5.036 4.350 -0.022 0.000 0.279 26 E C -0.384 175.958 176.600 -0.430 0.000 1.003 26 E CA -0.558 55.681 56.400 -0.269 0.000 0.801 26 E CB 1.636 31.254 29.700 -0.136 0.000 1.313 26 E HN 1.461 nan 8.360 nan 0.000 0.459 27 G N -0.400 108.137 108.800 -0.439 0.000 2.677 27 G HA2 0.571 4.518 3.960 -0.022 0.000 0.291 27 G HA3 0.571 4.518 3.960 -0.022 0.000 0.291 27 G C -1.388 173.570 174.900 0.096 0.000 1.435 27 G CA -0.843 43.992 45.100 -0.442 0.000 0.826 27 G HN 0.407 nan 8.290 nan 0.000 0.491 28 T N 2.770 117.443 114.554 0.197 0.000 2.934 28 T HA 0.411 4.747 4.350 -0.022 0.000 0.328 28 T C -1.857 173.026 174.700 0.304 0.000 1.068 28 T CA -0.963 61.286 62.100 0.249 0.000 1.018 28 T CB 2.281 71.237 68.868 0.146 0.000 1.009 28 T HN 0.167 nan 8.240 nan 0.000 0.471 29 P HA -0.140 nan 4.420 nan 0.000 0.214 29 P C 1.683 179.104 177.300 0.201 0.000 1.163 29 P CA 1.026 64.267 63.100 0.235 0.000 0.889 29 P CB 0.264 32.022 31.700 0.096 0.000 0.790 30 E N -0.329 119.971 120.200 0.166 0.000 2.147 30 E HA -0.267 4.070 4.350 -0.022 0.000 0.199 30 E C 1.934 178.648 176.600 0.190 0.000 1.005 30 E CA 1.436 57.931 56.400 0.157 0.000 0.810 30 E CB -0.554 29.219 29.700 0.122 0.000 0.736 30 E HN 0.388 nan 8.360 nan 0.000 0.460 31 Q N -0.801 119.123 119.800 0.206 0.000 2.432 31 Q HA 0.097 4.423 4.340 -0.022 0.000 0.205 31 Q C 0.840 177.037 176.000 0.328 0.000 0.945 31 Q CA 0.665 56.620 55.803 0.253 0.000 0.924 31 Q CB 0.459 29.334 28.738 0.229 0.000 1.016 31 Q HN 0.426 nan 8.270 nan 0.000 0.503 32 G N 1.250 110.204 108.800 0.257 0.000 2.273 32 G HA2 -0.356 3.591 3.960 -0.022 0.000 0.280 32 G HA3 -0.356 3.591 3.960 -0.022 0.000 0.280 32 G C -0.175 174.782 174.900 0.095 0.000 1.047 32 G CA 0.678 45.870 45.100 0.154 0.000 0.869 32 G HN 0.271 nan 8.290 nan 0.000 0.502 33 R N -0.664 119.895 120.500 0.098 0.000 2.670 33 R HA 0.819 5.146 4.340 -0.022 0.000 0.289 33 R C 0.091 176.303 176.300 -0.147 0.000 0.965 33 R CA -0.871 55.142 56.100 -0.145 0.000 0.899 33 R CB 0.891 31.134 30.300 -0.096 0.000 1.173 33 R HN 0.615 nan 8.270 nan 0.000 0.456 34 M N 0.212 119.637 119.600 -0.293 0.000 2.578 34 M HA 0.520 4.987 4.480 -0.022 0.000 0.276 34 M C -1.195 174.938 176.300 -0.279 0.000 1.245 34 M CA -0.689 54.380 55.300 -0.384 0.000 0.871 34 M CB 2.230 34.435 32.600 -0.659 0.000 1.722 34 M HN 0.557 nan 8.290 nan 0.000 0.473 35 T N -1.214 113.186 114.554 -0.255 0.000 2.916 35 T HA 0.841 5.178 4.350 -0.022 0.000 0.292 35 T C -1.079 173.543 174.700 -0.129 0.000 1.055 35 T CA -0.671 61.341 62.100 -0.146 0.000 1.009 35 T CB 1.715 70.515 68.868 -0.113 0.000 1.118 35 T HN 0.859 nan 8.240 nan 0.000 0.497 36 N N 0.452 119.129 118.700 -0.038 0.000 2.600 36 N HA 0.287 5.013 4.740 -0.022 0.000 0.272 36 N C -1.954 173.584 175.510 0.047 0.000 1.095 36 N CA -0.482 52.573 53.050 0.009 0.000 0.993 36 N CB 1.832 40.382 38.487 0.104 0.000 1.603 36 N HN 0.723 nan 8.380 nan 0.000 0.526 37 K N 2.868 123.285 120.400 0.028 0.000 2.345 37 K HA 0.636 4.943 4.320 -0.022 0.000 0.255 37 K C -0.577 176.042 176.600 0.031 0.000 0.934 37 K CA -0.437 55.873 56.287 0.038 0.000 0.801 37 K CB 2.160 34.672 32.500 0.020 0.000 1.137 37 K HN 0.423 nan 8.250 nan 0.000 0.424 38 M N 1.788 121.410 119.600 0.037 0.000 2.550 38 M HA 0.425 4.892 4.480 -0.022 0.000 0.292 38 M C -1.087 175.216 176.300 0.005 0.000 1.221 38 M CA -0.871 54.443 55.300 0.023 0.000 0.873 38 M CB 2.740 35.365 32.600 0.041 0.000 1.727 38 M HN 0.262 nan 8.290 nan 0.000 0.459 39 K N 0.800 121.199 120.400 -0.002 0.000 2.270 39 K HA 0.478 4.785 4.320 -0.022 0.000 0.255 39 K C -0.709 175.886 176.600 -0.007 0.000 0.936 39 K CA -0.590 55.690 56.287 -0.011 0.000 0.809 39 K CB 2.327 34.820 32.500 -0.011 0.000 1.131 39 K HN 0.641 nan 8.250 nan 0.000 0.427 40 S N 0.894 116.584 115.700 -0.016 0.000 2.531 40 S HA 0.008 4.465 4.470 -0.022 0.000 0.279 40 S C 1.099 175.697 174.600 -0.002 0.000 1.305 40 S CA -0.265 57.933 58.200 -0.003 0.000 1.058 40 S CB 0.354 63.539 63.200 -0.026 0.000 0.899 40 S HN 0.704 nan 8.310 nan 0.000 0.493 41 T N 1.951 116.510 114.554 0.007 0.000 3.044 41 T HA 0.283 4.620 4.350 -0.022 0.000 0.250 41 T C 0.683 175.384 174.700 0.003 0.000 1.081 41 T CA 0.083 62.183 62.100 -0.001 0.000 1.040 41 T CB -0.062 68.802 68.868 -0.007 0.000 0.962 41 T HN 0.641 nan 8.240 nan 0.000 0.506 42 K N 1.556 121.966 120.400 0.016 0.000 2.726 42 K HA 0.507 4.814 4.320 -0.022 0.000 0.209 42 K C 0.783 177.391 176.600 0.014 0.000 1.082 42 K CA -0.183 56.116 56.287 0.020 0.000 1.081 42 K CB 0.821 33.347 32.500 0.043 0.000 0.830 42 K HN 0.487 nan 8.250 nan 0.000 0.470 43 G N 1.496 110.294 108.800 -0.003 0.000 2.698 43 G HA2 -0.204 3.743 3.960 -0.022 0.000 0.225 43 G HA3 -0.204 3.743 3.960 -0.022 0.000 0.225 43 G C -0.393 174.485 174.900 -0.038 0.000 1.345 43 G CA -0.625 44.465 45.100 -0.017 0.000 0.871 43 G HN 0.360 nan 8.290 nan 0.000 0.540 44 A N -0.549 122.240 122.820 -0.052 0.000 2.483 44 A HA 0.562 4.869 4.320 -0.022 0.000 0.238 44 A C 1.008 178.514 177.584 -0.131 0.000 1.070 44 A CA 0.311 52.294 52.037 -0.090 0.000 0.770 44 A CB 0.037 18.989 19.000 -0.080 0.000 1.008 44 A HN 1.283 nan 8.150 nan 0.000 0.497 45 L N 1.521 122.599 121.223 -0.242 0.000 2.439 45 L HA 0.141 4.468 4.340 -0.022 0.000 0.269 45 L C 1.810 178.471 176.870 -0.348 0.000 1.179 45 L CA 0.247 54.830 54.840 -0.428 0.000 0.828 45 L CB 0.962 42.527 42.059 -0.823 0.000 1.106 45 L HN 1.001 nan 8.230 nan 0.000 0.467 46 T N -1.348 113.075 114.554 -0.219 0.000 3.160 46 T HA 0.113 4.450 4.350 -0.022 0.000 0.257 46 T C -0.014 174.776 174.700 0.150 0.000 1.147 46 T CA 0.053 62.158 62.100 0.009 0.000 1.064 46 T CB -0.494 68.449 68.868 0.125 0.000 0.949 46 T HN 0.408 nan 8.240 nan 0.000 0.526 47 F N -1.423 118.500 119.950 -0.045 0.000 2.715 47 F HA 0.756 5.282 4.527 -0.003 0.000 0.318 47 F C -0.271 175.414 175.800 -0.191 0.000 1.141 47 F CA -1.990 55.950 58.000 -0.100 0.000 0.950 47 F CB 1.164 40.000 39.000 -0.274 0.000 1.374 47 F HN -0.188 nan 8.300 nan 0.000 0.477 48 S N 2.700 118.367 115.700 -0.054 0.000 2.525 48 S HA 0.210 4.667 4.470 -0.022 0.000 0.285 48 S C -1.258 173.267 174.600 -0.126 0.000 1.283 48 S CA -0.975 57.180 58.200 -0.074 0.000 1.072 48 S CB 0.434 63.609 63.200 -0.042 0.000 0.867 48 S HN 0.575 nan 8.310 nan 0.000 0.492 49 P HA -0.087 nan 4.420 nan 0.000 0.226 49 P C 0.582 177.692 177.300 -0.315 0.000 1.153 49 P CA 0.941 63.791 63.100 -0.417 0.000 0.777 49 P CB -0.117 31.201 31.700 -0.636 0.000 0.794 50 Y N 0.011 120.356 120.300 0.075 0.000 2.315 50 Y HA -0.148 4.391 4.550 -0.018 0.000 0.288 50 Y C 2.409 178.504 175.900 0.324 0.000 1.154 50 Y CA 0.545 58.819 58.100 0.290 0.000 1.229 50 Y CB -1.282 37.321 38.460 0.237 0.000 0.980 50 Y HN -0.095 nan 8.280 nan 0.000 0.540 51 L N -0.360 121.012 121.223 0.248 0.000 2.353 51 L HA -0.151 4.176 4.340 -0.022 0.000 0.220 51 L C 1.356 178.513 176.870 0.478 0.000 1.133 51 L CA 1.671 56.693 54.840 0.303 0.000 0.798 51 L CB -0.316 41.768 42.059 0.042 0.000 0.922 51 L HN 0.260 nan 8.230 nan 0.000 0.445 52 L N -2.453 118.984 121.223 0.357 0.000 2.693 52 L HA 0.147 4.473 4.340 -0.022 0.000 0.235 52 L C 2.070 179.165 176.870 0.376 0.000 1.127 52 L CA -0.054 54.986 54.840 0.333 0.000 0.914 52 L CB -0.079 42.087 42.059 0.179 0.000 1.193 52 L HN -0.003 nan 8.230 nan 0.000 0.502 53 S N 0.274 116.257 115.700 0.472 0.000 2.365 53 S HA -0.210 4.247 4.470 -0.022 0.000 0.225 53 S C 1.860 176.742 174.600 0.470 0.000 1.039 53 S CA 1.919 60.405 58.200 0.477 0.000 1.033 53 S CB -0.346 63.174 63.200 0.533 0.000 0.887 53 S HN 0.626 nan 8.310 nan 0.000 0.447 54 H N 0.280 119.540 119.070 0.318 0.000 2.539 54 H HA 0.299 4.841 4.556 -0.024 0.000 0.267 54 H C 1.462 176.992 175.328 0.336 0.000 0.982 54 H CA 0.362 56.584 56.048 0.290 0.000 1.146 54 H CB -0.575 29.358 29.762 0.285 0.000 1.382 54 H HN 0.295 nan 8.280 nan 0.000 0.577 55 V N 0.662 120.616 119.914 0.067 0.000 2.575 55 V HA 0.015 4.122 4.120 -0.022 0.000 0.242 55 V C 1.786 178.110 176.094 0.383 0.000 1.045 55 V CA 0.503 62.917 62.300 0.190 0.000 1.065 55 V CB -0.199 31.688 31.823 0.105 0.000 0.717 55 V HN 0.179 nan 8.190 nan 0.000 0.467 61 Y N -0.452 119.872 120.300 0.040 0.000 2.583 61 Y HA -0.046 4.491 4.550 -0.022 0.000 0.293 61 Y C 2.063 177.905 175.900 -0.096 0.000 1.157 61 Y CA 0.512 58.463 58.100 -0.249 0.000 1.315 61 Y CB -1.037 36.771 38.460 -1.086 0.000 1.021 61 Y HN 0.549 nan 8.280 nan 0.000 0.536 62 H N -1.326 117.830 119.070 0.142 0.000 2.390 62 H HA -0.177 4.366 4.556 -0.022 0.000 0.298 62 H C 0.693 175.853 175.328 -0.281 0.000 1.106 62 H CA 1.534 57.507 56.048 -0.126 0.000 1.297 62 H CB -0.827 28.636 29.762 -0.498 0.000 1.375 62 H HN 0.193 nan 8.280 nan 0.000 0.509 63 F N 1.084 121.242 119.950 0.348 0.000 2.913 63 F HA 0.343 4.858 4.527 -0.021 0.000 0.293 63 F C 1.217 177.118 175.800 0.169 0.000 1.223 63 F CA -0.085 58.045 58.000 0.216 0.000 1.393 63 F CB 0.104 39.198 39.000 0.157 0.000 1.102 63 F HN 0.082 nan 8.300 nan 0.000 0.524 64 G N -0.187 108.780 108.800 0.279 0.000 2.495 64 G HA2 0.489 4.436 3.960 -0.022 0.000 0.318 64 G HA3 0.489 4.436 3.960 -0.022 0.000 0.318 64 G C -0.480 174.605 174.900 0.309 0.000 1.257 64 G CA -0.751 44.496 45.100 0.246 0.000 0.962 64 G HN 0.109 nan 8.290 nan 0.000 0.483 65 T N -1.184 113.526 114.554 0.261 0.000 2.899 65 T HA 0.581 4.918 4.350 -0.022 0.000 0.295 65 T C -0.814 174.062 174.700 0.294 0.000 1.033 65 T CA -0.182 62.110 62.100 0.320 0.000 1.084 65 T CB 1.111 70.198 68.868 0.366 0.000 0.979 65 T HN 0.327 nan 8.240 nan 0.000 0.532 66 Y N 1.367 121.742 120.300 0.124 0.000 2.512 66 Y HA 0.528 5.065 4.550 -0.022 0.000 0.348 66 Y C -2.060 173.911 175.900 0.118 0.000 0.990 66 Y CA -2.260 55.893 58.100 0.088 0.000 1.033 66 Y CB 1.858 40.342 38.460 0.040 0.000 1.259 66 Y HN 0.619 nan 8.280 nan 0.000 0.461 67 P HA 0.040 nan 4.420 nan 0.000 0.273 67 P C -0.256 177.213 177.300 0.282 0.000 1.250 67 P CA -0.366 62.864 63.100 0.217 0.000 0.793 67 P CB 0.688 32.492 31.700 0.174 0.000 1.011 68 S N -0.303 115.510 115.700 0.188 0.000 2.626 68 S HA 0.243 4.700 4.470 -0.022 0.000 0.303 68 S C 1.455 176.123 174.600 0.113 0.000 1.256 68 S CA 1.308 59.586 58.200 0.130 0.000 1.069 68 S CB -1.477 61.771 63.200 0.080 0.000 0.807 68 S HN 0.902 nan 8.310 nan 0.000 0.500 69 G N 3.636 112.439 108.800 0.005 0.000 2.213 69 G HA2 -0.220 3.727 3.960 -0.022 0.000 0.236 69 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.236 69 G C -0.227 174.480 174.900 -0.321 0.000 0.991 69 G CA 0.180 45.169 45.100 -0.186 0.000 0.629 69 G HN 0.691 nan 8.290 nan 0.000 0.517 70 Y N 0.548 120.847 120.300 -0.003 0.000 2.524 70 Y HA 0.747 5.284 4.550 -0.022 0.000 0.344 70 Y C 0.152 175.963 175.900 -0.148 0.000 1.012 70 Y CA -1.054 57.024 58.100 -0.036 0.000 1.068 70 Y CB 1.602 40.111 38.460 0.083 0.000 1.249 70 Y HN -0.030 nan 8.280 nan 0.000 0.468 71 E N 1.001 121.047 120.200 -0.257 0.000 2.227 71 E HA 0.142 4.478 4.350 -0.022 0.000 0.268 71 E C -1.029 175.134 176.600 -0.729 0.000 0.907 71 E CA -1.020 55.075 56.400 -0.510 0.000 0.786 71 E CB 1.680 30.809 29.700 -0.951 0.000 1.191 71 E HN 0.495 nan 8.360 nan 0.000 0.411 72 N N 3.927 122.189 118.700 -0.729 0.000 2.414 72 N HA -0.016 4.711 4.740 -0.022 0.000 0.268 72 N C -1.629 173.468 175.510 -0.688 0.000 1.286 72 N CA -0.973 51.477 53.050 -1.001 0.000 0.896 72 N CB 0.737 39.002 38.487 -0.369 0.000 1.093 72 N HN 0.143 nan 8.380 nan 0.000 0.480 73 P HA -0.078 nan 4.420 nan 0.000 0.222 73 P C 1.046 178.103 177.300 -0.404 0.000 1.153 73 P CA 1.001 63.737 63.100 -0.606 0.000 0.798 73 P CB 0.050 31.248 31.700 -0.836 0.000 0.796 74 F N -0.214 119.612 119.950 -0.207 0.000 2.113 74 F HA -0.078 4.437 4.527 -0.020 0.000 0.297 74 F C 2.484 178.181 175.800 -0.171 0.000 1.103 74 F CA 0.642 58.415 58.000 -0.378 0.000 1.248 74 F CB -1.849 36.778 39.000 -0.621 0.000 0.999 74 F HN -0.195 nan 8.300 nan 0.000 0.475 75 L N 0.298 121.523 121.223 0.003 0.000 1.956 75 L HA -0.293 4.034 4.340 -0.022 0.000 0.216 75 L C 2.551 179.409 176.870 -0.020 0.000 1.073 75 L CA 2.243 57.081 54.840 -0.003 0.000 0.762 75 L CB -1.410 40.618 42.059 -0.052 0.000 0.889 75 L HN 0.279 nan 8.230 nan 0.000 0.433 76 H N -0.663 118.333 119.070 -0.123 0.000 2.400 76 H HA -0.200 4.343 4.556 -0.022 0.000 0.295 76 H C 1.907 177.222 175.328 -0.022 0.000 1.118 76 H CA 2.015 58.017 56.048 -0.076 0.000 1.256 76 H CB -0.129 29.588 29.762 -0.076 0.000 1.365 76 H HN 0.455 nan 8.280 nan 0.000 0.502 77 A N 0.181 122.969 122.820 -0.053 0.000 2.119 77 A HA -0.013 4.294 4.320 -0.022 0.000 0.217 77 A C 2.493 180.010 177.584 -0.112 0.000 1.153 77 A CA 0.978 53.013 52.037 -0.002 0.000 0.692 77 A CB -0.663 18.512 19.000 0.292 0.000 0.799 77 A HN 0.559 nan 8.150 nan 0.000 0.458 78 I N -0.009 120.409 120.570 -0.253 0.000 2.335 78 I HA -0.229 3.928 4.170 -0.022 0.000 0.251 78 I C 1.176 177.051 176.117 -0.403 0.000 1.129 78 I CA 1.072 61.985 61.300 -0.644 0.000 1.402 78 I CB -0.124 37.515 38.000 -0.603 0.000 1.069 78 I HN 0.286 nan 8.210 nan 0.000 0.424 79 N N 1.113 119.664 118.700 -0.249 0.000 2.214 79 N HA 0.073 4.800 4.740 -0.022 0.000 0.214 79 N C -0.151 175.289 175.510 -0.117 0.000 1.132 79 N CA 0.190 53.146 53.050 -0.157 0.000 0.856 79 N CB 0.021 38.428 38.487 -0.133 0.000 1.020 79 N HN 0.601 nan 8.380 nan 0.000 0.509 80 N N -2.016 116.620 118.700 -0.106 0.000 2.577 80 N HA 0.178 4.905 4.740 -0.022 0.000 0.285 80 N C 0.535 176.052 175.510 0.012 0.000 1.658 80 N CA 0.069 53.085 53.050 -0.056 0.000 0.865 80 N CB 0.623 39.042 38.487 -0.113 0.000 1.419 80 N HN -0.047 nan 8.380 nan 0.000 0.495 81 G N -0.218 108.615 108.800 0.056 0.000 2.232 81 G HA2 -0.001 3.946 3.960 -0.022 0.000 0.226 81 G HA3 -0.001 3.946 3.960 -0.022 0.000 0.226 81 G C 0.757 175.740 174.900 0.138 0.000 0.996 81 G CA 0.120 45.275 45.100 0.093 0.000 0.626 81 G HN 1.345 nan 8.290 nan 0.000 0.509 82 G N -0.660 108.239 108.800 0.165 0.000 2.598 82 G HA2 0.364 4.311 3.960 -0.022 0.000 0.244 82 G HA3 0.364 4.311 3.960 -0.022 0.000 0.244 82 G C -0.107 174.916 174.900 0.205 0.000 1.302 82 G CA 0.906 46.159 45.100 0.256 0.000 0.903 82 G HN 2.377 nan 8.290 nan 0.000 0.575 83 Y N -2.096 118.218 120.300 0.024 0.000 2.624 83 Y HA 0.747 5.284 4.550 -0.022 0.000 0.334 83 Y C 0.013 175.926 175.900 0.021 0.000 1.155 83 Y CA -0.264 57.703 58.100 -0.221 0.000 1.046 83 Y CB 0.943 38.840 38.460 -0.937 0.000 1.316 83 Y HN 1.454 nan 8.280 nan 0.000 0.457 84 T N 0.154 114.708 114.554 0.001 0.000 2.940 84 T HA 0.509 4.846 4.350 -0.022 0.000 0.288 84 T C -1.247 173.567 174.700 0.191 0.000 1.033 84 T CA -0.868 61.262 62.100 0.051 0.000 1.033 84 T CB 1.949 70.886 68.868 0.115 0.000 1.079 84 T HN 0.906 nan 8.240 nan 0.000 0.496 85 N N 0.121 118.924 118.700 0.173 0.000 2.295 85 N HA 0.444 5.171 4.740 -0.022 0.000 0.293 85 N C -1.556 174.085 175.510 0.218 0.000 1.040 85 N CA -0.577 52.575 53.050 0.171 0.000 0.840 85 N CB 1.865 40.321 38.487 -0.051 0.000 1.468 85 N HN 0.676 nan 8.380 nan 0.000 0.478 86 T N 2.952 117.609 114.554 0.173 0.000 2.840 86 T HA 0.437 4.774 4.350 -0.022 0.000 0.287 86 T C -0.575 174.151 174.700 0.043 0.000 0.991 86 T CA -0.562 61.580 62.100 0.070 0.000 0.964 86 T CB 1.057 69.962 68.868 0.060 0.000 0.954 86 T HN 0.376 nan 8.240 nan 0.000 0.438 87 R N 2.542 123.032 120.500 -0.017 0.000 2.562 87 R HA 0.577 4.904 4.340 -0.022 0.000 0.298 87 R C -0.758 175.489 176.300 -0.088 0.000 0.961 87 R CA -0.982 55.128 56.100 0.018 0.000 0.881 87 R CB 1.800 32.184 30.300 0.141 0.000 1.159 87 R HN 0.440 nan 8.270 nan 0.000 0.450 88 I N 3.082 123.635 120.570 -0.027 0.000 2.339 88 I HA 0.256 4.413 4.170 -0.022 0.000 0.290 88 I C -0.080 176.036 176.117 -0.002 0.000 0.994 88 I CA -0.352 60.960 61.300 0.021 0.000 1.191 88 I CB 1.581 39.614 38.000 0.054 0.000 1.343 88 I HN 0.557 nan 8.210 nan 0.000 0.458 89 E N 6.385 126.617 120.200 0.055 0.000 2.199 89 E HA 0.451 4.788 4.350 -0.022 0.000 0.265 89 E C -0.978 175.606 176.600 -0.026 0.000 0.882 89 E CA -0.881 55.501 56.400 -0.030 0.000 0.759 89 E CB 2.424 32.206 29.700 0.137 0.000 1.148 89 E HN 0.370 nan 8.360 nan 0.000 0.412 90 K N 2.804 123.084 120.400 -0.201 0.000 2.425 90 K HA 0.310 4.617 4.320 -0.022 0.000 0.259 90 K C -1.167 175.253 176.600 -0.299 0.000 0.978 90 K CA -0.595 55.609 56.287 -0.139 0.000 0.883 90 K CB 1.005 33.440 32.500 -0.107 0.000 1.110 90 K HN 0.384 nan 8.250 nan 0.000 0.436 91 Y N 1.520 121.757 120.300 -0.106 0.000 2.301 91 Y HA -0.027 4.512 4.550 -0.018 0.000 0.325 91 Y C 1.738 177.581 175.900 -0.096 0.000 1.203 91 Y CA -0.359 57.670 58.100 -0.118 0.000 1.255 91 Y CB 0.898 39.372 38.460 0.024 0.000 1.232 91 Y HN 0.655 nan 8.280 nan 0.000 0.501 92 E N -0.343 119.853 120.200 -0.008 0.000 2.401 92 E HA -0.203 4.134 4.350 -0.022 0.000 0.199 92 E C 0.043 176.725 176.600 0.137 0.000 1.023 92 E CA 1.489 57.922 56.400 0.054 0.000 0.859 92 E CB -0.189 29.550 29.700 0.065 0.000 0.780 92 E HN 0.759 nan 8.360 nan 0.000 0.523 93 D N -0.854 119.682 120.400 0.226 0.000 2.363 93 D HA 0.162 4.789 4.640 -0.022 0.000 0.214 93 D C 1.304 177.650 176.300 0.077 0.000 1.093 93 D CA 0.340 54.451 54.000 0.186 0.000 0.837 93 D CB 0.688 41.650 40.800 0.271 0.000 0.948 93 D HN 0.297 nan 8.370 nan 0.000 0.507 94 G N -0.557 108.249 108.800 0.010 0.000 2.238 94 G HA2 -0.145 3.802 3.960 -0.022 0.000 0.217 94 G HA3 -0.145 3.802 3.960 -0.022 0.000 0.217 94 G C 0.740 175.495 174.900 -0.242 0.000 0.996 94 G CA -0.174 44.883 45.100 -0.072 0.000 0.632 94 G HN 0.736 nan 8.290 nan 0.000 0.503 95 G N -0.368 108.106 108.800 -0.542 0.000 2.484 95 G HA2 0.534 4.480 3.960 -0.022 0.000 0.235 95 G HA3 0.534 4.480 3.960 -0.022 0.000 0.235 95 G C -0.198 174.262 174.900 -0.733 0.000 1.282 95 G CA 0.723 44.921 45.100 -1.503 0.000 0.857 95 G HN 1.127 nan 8.290 nan 0.000 0.571 96 V N 2.781 122.405 119.914 -0.484 0.000 2.709 96 V HA 0.434 4.541 4.120 -0.022 0.000 0.308 96 V C -0.018 176.199 176.094 0.206 0.000 1.062 96 V CA -0.636 61.664 62.300 0.000 0.000 0.901 96 V CB 1.818 33.647 31.823 0.011 0.000 1.003 96 V HN 0.611 nan 8.190 nan 0.000 0.425 97 L N 4.339 125.794 121.223 0.388 0.000 2.322 97 L HA 0.572 4.899 4.340 -0.022 0.000 0.281 97 L C -0.555 176.480 176.870 0.275 0.000 1.014 97 L CA -0.575 54.484 54.840 0.364 0.000 0.815 97 L CB 1.609 43.930 42.059 0.436 0.000 1.247 97 L HN 0.678 nan 8.230 nan 0.000 0.421 98 H N 3.862 123.008 119.070 0.127 0.000 2.511 98 H HA 0.532 5.074 4.556 -0.023 0.000 0.328 98 H C -1.652 173.693 175.328 0.030 0.000 1.044 98 H CA -0.455 55.637 56.048 0.073 0.000 1.212 98 H CB 1.714 31.502 29.762 0.044 0.000 1.428 98 H HN 0.276 nan 8.280 nan 0.000 0.483 99 V N 4.785 124.523 119.914 -0.293 0.000 2.540 99 V HA 0.297 4.404 4.120 -0.022 0.000 0.302 99 V C -0.262 175.578 176.094 -0.423 0.000 1.035 99 V CA -0.838 61.278 62.300 -0.306 0.000 0.873 99 V CB 1.591 33.254 31.823 -0.266 0.000 0.992 99 V HN 0.861 nan 8.190 nan 0.000 0.428 100 S N 3.587 119.024 115.700 -0.438 0.000 2.502 100 S HA 0.833 5.290 4.470 -0.022 0.000 0.304 100 S C -1.112 173.166 174.600 -0.536 0.000 1.097 100 S CA -0.581 57.440 58.200 -0.299 0.000 1.045 100 S CB 1.239 64.386 63.200 -0.088 0.000 1.019 100 S HN 0.344 nan 8.310 nan 0.000 0.481 101 F N 2.058 121.811 119.950 -0.327 0.000 2.436 101 F HA 0.656 5.170 4.527 -0.020 0.000 0.340 101 F C 0.839 176.377 175.800 -0.437 0.000 1.113 101 F CA -0.293 57.369 58.000 -0.563 0.000 1.022 101 F CB 2.058 40.578 39.000 -0.800 0.000 1.128 101 F HN 0.797 nan 8.300 nan 0.000 0.466 102 S N 1.961 117.467 115.700 -0.324 0.000 2.570 102 S HA 0.808 5.265 4.470 -0.022 0.000 0.286 102 S C -1.566 172.678 174.600 -0.595 0.000 1.099 102 S CA -0.873 57.133 58.200 -0.323 0.000 0.913 102 S CB 1.692 64.802 63.200 -0.149 0.000 1.085 102 S HN 0.461 nan 8.310 nan 0.000 0.480 103 Y N -0.310 119.914 120.300 -0.127 0.000 2.576 103 Y HA 0.746 5.283 4.550 -0.021 0.000 0.346 103 Y C 0.313 175.946 175.900 -0.445 0.000 1.018 103 Y CA -1.029 56.918 58.100 -0.254 0.000 1.050 103 Y CB 2.095 40.364 38.460 -0.318 0.000 1.280 103 Y HN 0.658 nan 8.280 nan 0.000 0.474 104 R N 0.565 120.823 120.500 -0.403 0.000 2.725 104 R HA 0.576 4.903 4.340 -0.022 0.000 0.277 104 R C -2.125 173.864 176.300 -0.518 0.000 0.987 104 R CA -1.020 54.847 56.100 -0.390 0.000 0.901 104 R CB 2.062 32.269 30.300 -0.156 0.000 1.207 104 R HN 0.670 nan 8.270 nan 0.000 0.463 105 Y N 0.530 120.874 120.300 0.073 0.000 2.338 105 Y HA 0.387 4.925 4.550 -0.021 0.000 0.333 105 Y C -0.120 175.802 175.900 0.037 0.000 0.968 105 Y CA -0.778 57.355 58.100 0.054 0.000 1.123 105 Y CB 2.252 40.744 38.460 0.052 0.000 1.165 105 Y HN 0.375 nan 8.280 nan 0.000 0.452 106 E N 1.170 121.475 120.200 0.175 0.000 2.320 106 E HA 0.731 5.068 4.350 -0.022 0.000 0.264 106 E C -0.955 175.704 176.600 0.099 0.000 0.923 106 E CA -1.382 55.082 56.400 0.107 0.000 0.796 106 E CB 1.784 31.522 29.700 0.064 0.000 1.262 106 E HN 0.725 nan 8.360 nan 0.000 0.428 107 A N 1.030 123.891 122.820 0.067 0.000 2.561 107 A HA 0.332 4.639 4.320 -0.022 0.000 0.251 107 A C 1.090 178.706 177.584 0.053 0.000 1.062 107 A CA 0.858 52.926 52.037 0.052 0.000 0.761 107 A CB -1.036 17.986 19.000 0.038 0.000 0.986 107 A HN 0.845 nan 8.150 nan 0.000 0.510 108 G N 2.031 110.864 108.800 0.056 0.000 2.449 108 G HA2 -0.272 3.675 3.960 -0.022 0.000 0.304 108 G HA3 -0.272 3.675 3.960 -0.022 0.000 0.304 108 G C 0.298 175.243 174.900 0.075 0.000 0.962 108 G CA 1.229 46.367 45.100 0.063 0.000 0.943 108 G HN 1.386 nan 8.290 nan 0.000 0.514 109 R N -1.311 119.244 120.500 0.093 0.000 2.548 109 R HA 0.612 4.939 4.340 -0.022 0.000 0.280 109 R C -1.755 174.625 176.300 0.133 0.000 1.061 109 R CA -0.767 55.386 56.100 0.089 0.000 0.915 109 R CB 2.141 32.471 30.300 0.051 0.000 1.210 109 R HN 0.470 nan 8.270 nan 0.000 0.442 110 V N 6.626 126.609 119.914 0.115 0.000 2.588 110 V HA 0.582 4.689 4.120 -0.022 0.000 0.304 110 V C -1.091 175.067 176.094 0.106 0.000 1.042 110 V CA -0.703 61.686 62.300 0.148 0.000 0.877 110 V CB 1.759 33.688 31.823 0.176 0.000 0.996 110 V HN 0.779 nan 8.190 nan 0.000 0.425 111 I N 6.814 127.438 120.570 0.091 0.000 2.411 111 I HA 0.540 4.696 4.170 -0.022 0.000 0.284 111 I C 0.711 176.894 176.117 0.111 0.000 1.012 111 I CA -0.367 60.973 61.300 0.066 0.000 1.119 111 I CB 1.701 39.679 38.000 -0.037 0.000 1.261 111 I HN 0.711 nan 8.210 nan 0.000 0.448 112 G N 3.312 112.213 108.800 0.167 0.000 2.338 112 G HA2 0.392 4.339 3.960 -0.022 0.000 0.298 112 G HA3 0.392 4.339 3.960 -0.022 0.000 0.298 112 G C -1.182 173.224 174.900 -0.825 0.000 1.140 112 G CA -0.172 44.676 45.100 -0.421 0.000 0.860 112 G HN 0.638 nan 8.290 nan 0.000 0.470 113 D N 1.370 121.374 120.400 -0.660 0.000 2.471 113 D HA 0.516 5.142 4.640 -0.022 0.000 0.245 113 D C -0.593 175.561 176.300 -0.244 0.000 1.116 113 D CA -0.451 53.253 54.000 -0.494 0.000 0.853 113 D CB 0.627 41.269 40.800 -0.263 0.000 1.123 113 D HN 0.251 nan 8.370 nan 0.000 0.540 114 F N 2.263 122.030 119.950 -0.304 0.000 2.532 114 F HA 0.518 5.032 4.527 -0.023 0.000 0.321 114 F C 0.416 176.012 175.800 -0.340 0.000 1.089 114 F CA -1.313 56.431 58.000 -0.428 0.000 0.926 114 F CB 1.964 40.640 39.000 -0.541 0.000 1.168 114 F HN -0.141 nan 8.300 nan 0.000 0.459 115 K N 2.422 122.726 120.400 -0.161 0.000 2.345 115 K HA 0.658 4.965 4.320 -0.022 0.000 0.255 115 K C -1.449 175.067 176.600 -0.139 0.000 0.934 115 K CA -0.847 55.353 56.287 -0.146 0.000 0.801 115 K CB 3.020 35.456 32.500 -0.107 0.000 1.137 115 K HN 0.324 nan 8.250 nan 0.000 0.424 116 V N 3.688 123.543 119.914 -0.098 0.000 2.495 116 V HA 0.447 4.554 4.120 -0.022 0.000 0.298 116 V C -0.726 175.401 176.094 0.054 0.000 1.031 116 V CA -0.818 61.492 62.300 0.017 0.000 0.871 116 V CB 1.550 33.492 31.823 0.197 0.000 0.988 116 V HN 0.782 nan 8.190 nan 0.000 0.432 117 M N 4.578 124.252 119.600 0.124 0.000 2.053 117 M HA 0.738 5.205 4.480 -0.022 0.000 0.297 117 M C -0.099 176.306 176.300 0.176 0.000 0.921 117 M CA 0.001 55.372 55.300 0.119 0.000 0.918 117 M CB 1.309 33.954 32.600 0.074 0.000 1.499 117 M HN 0.723 nan 8.290 nan 0.000 0.422 118 G N 2.733 111.649 108.800 0.193 0.000 2.343 118 G HA2 0.712 4.659 3.960 -0.022 0.000 0.319 118 G HA3 0.712 4.659 3.960 -0.022 0.000 0.319 118 G C -0.828 174.241 174.900 0.282 0.000 1.126 118 G CA -0.303 44.965 45.100 0.280 0.000 0.889 118 G HN 0.745 nan 8.290 nan 0.000 0.457 119 T N -1.669 113.045 114.554 0.266 0.000 2.841 119 T HA 0.648 4.985 4.350 -0.022 0.000 0.296 119 T C 0.813 175.558 174.700 0.076 0.000 1.166 119 T CA 0.147 62.357 62.100 0.183 0.000 1.007 119 T CB 1.611 70.535 68.868 0.094 0.000 1.253 119 T HN 2.109 nan 8.240 nan 0.000 0.511 120 G N 0.058 108.908 108.800 0.083 0.000 2.159 120 G HA2 -0.196 3.751 3.960 -0.022 0.000 0.256 120 G HA3 -0.196 3.751 3.960 -0.022 0.000 0.256 120 G C -0.205 174.673 174.900 -0.037 0.000 0.977 120 G CA -0.217 44.875 45.100 -0.013 0.000 0.652 120 G HN 0.750 nan 8.290 nan 0.000 0.531 121 F N 2.794 122.805 119.950 0.101 0.000 2.420 121 F HA 0.452 4.970 4.527 -0.014 0.000 0.352 121 F C -0.931 174.998 175.800 0.214 0.000 1.108 121 F CA -2.027 56.041 58.000 0.113 0.000 1.162 121 F CB 1.186 40.194 39.000 0.014 0.000 1.118 121 F HN -0.084 nan 8.300 nan 0.000 0.510 122 P HA 0.085 nan 4.420 nan 0.000 0.275 122 P C 0.123 177.629 177.300 0.343 0.000 1.228 122 P CA -0.124 63.126 63.100 0.250 0.000 0.786 122 P CB 1.127 32.925 31.700 0.164 0.000 0.927 123 E N 1.106 121.432 120.200 0.210 0.000 2.130 123 E HA -0.234 4.103 4.350 -0.022 0.000 0.196 123 E C 1.030 177.761 176.600 0.219 0.000 0.998 123 E CA 1.935 58.419 56.400 0.140 0.000 0.806 123 E CB -0.210 29.508 29.700 0.030 0.000 0.738 123 E HN 0.607 nan 8.360 nan 0.000 0.459 124 D N -0.107 120.395 120.400 0.171 0.000 2.324 124 D HA -0.035 4.592 4.640 -0.022 0.000 0.235 124 D C 0.172 176.552 176.300 0.133 0.000 1.095 124 D CA 0.043 54.125 54.000 0.136 0.000 0.871 124 D CB -0.180 40.669 40.800 0.082 0.000 0.906 124 D HN -0.108 nan 8.370 nan 0.000 0.522 125 S N 0.084 115.910 115.700 0.210 0.000 2.558 125 S HA 0.014 4.471 4.470 -0.022 0.000 0.288 125 S C 1.762 176.269 174.600 -0.155 0.000 1.318 125 S CA -0.098 58.116 58.200 0.023 0.000 1.056 125 S CB 0.969 64.148 63.200 -0.035 0.000 0.853 125 S HN 0.247 nan 8.310 nan 0.000 0.505 126 V N 5.469 125.183 119.914 -0.333 0.000 2.660 126 V HA -0.169 3.938 4.120 -0.022 0.000 0.257 126 V C 1.660 177.466 176.094 -0.478 0.000 1.088 126 V CA 2.196 64.236 62.300 -0.432 0.000 1.106 126 V CB -1.353 30.125 31.823 -0.574 0.000 0.686 126 V HN 0.912 nan 8.190 nan 0.000 0.481 127 I N -4.083 116.103 120.570 -0.639 0.000 3.001 127 I HA 0.096 4.253 4.170 -0.022 0.000 0.268 127 I C 1.597 177.392 176.117 -0.537 0.000 1.267 127 I CA 1.228 62.128 61.300 -0.667 0.000 1.472 127 I CB -0.519 36.937 38.000 -0.908 0.000 1.089 127 I HN 0.198 nan 8.210 nan 0.000 0.468 128 F N 1.942 121.822 119.950 -0.117 0.000 2.639 128 F HA 0.290 4.800 4.527 -0.028 0.000 0.300 128 F C 1.228 176.987 175.800 -0.068 0.000 1.109 128 F CA -0.447 57.513 58.000 -0.067 0.000 1.335 128 F CB -0.699 38.275 39.000 -0.044 0.000 1.014 128 F HN 0.164 nan 8.300 nan 0.000 0.537 129 T N -3.591 110.975 114.554 0.020 0.000 2.762 129 T HA 0.346 4.682 4.350 -0.022 0.000 0.272 129 T C 0.331 175.011 174.700 -0.034 0.000 0.982 129 T CA -0.433 61.662 62.100 -0.008 0.000 1.013 129 T CB 1.881 70.724 68.868 -0.042 0.000 1.309 129 T HN 0.036 nan 8.240 nan 0.000 0.572 130 D N -1.368 119.015 120.400 -0.029 0.000 2.462 130 D HA 0.195 4.822 4.640 -0.022 0.000 0.221 130 D C 0.993 177.266 176.300 -0.045 0.000 1.173 130 D CA -0.397 53.592 54.000 -0.017 0.000 0.831 130 D CB 0.026 40.827 40.800 0.002 0.000 1.001 130 D HN 0.576 nan 8.370 nan 0.000 0.499 131 K N 0.111 120.463 120.400 -0.081 0.000 2.155 131 K HA 0.117 4.424 4.320 -0.022 0.000 0.203 131 K C 0.829 177.354 176.600 -0.124 0.000 1.052 131 K CA 0.486 56.716 56.287 -0.094 0.000 0.948 131 K CB 0.311 32.747 32.500 -0.106 0.000 0.728 131 K HN 0.224 nan 8.250 nan 0.000 0.448 132 I N 2.095 122.563 120.570 -0.170 0.000 2.471 132 I HA -0.034 4.123 4.170 -0.022 0.000 0.286 132 I C 1.115 176.994 176.117 -0.397 0.000 1.079 132 I CA 0.122 61.276 61.300 -0.242 0.000 1.398 132 I CB 0.809 38.609 38.000 -0.332 0.000 1.403 132 I HN 0.140 nan 8.210 nan 0.000 0.530 133 I N 4.017 124.359 120.570 -0.381 0.000 4.227 133 I HA 0.347 4.504 4.170 -0.022 0.000 0.334 133 I C 0.471 176.254 176.117 -0.557 0.000 1.341 133 I CA -0.238 60.784 61.300 -0.463 0.000 1.123 133 I CB 0.128 38.017 38.000 -0.185 0.000 1.097 133 I HN 0.603 nan 8.210 nan 0.000 0.399 134 R N -0.267 119.985 120.500 -0.414 0.000 2.765 134 R HA 0.525 4.852 4.340 -0.022 0.000 0.277 134 R C -1.559 174.844 176.300 0.172 0.000 1.028 134 R CA -0.671 55.349 56.100 -0.135 0.000 0.860 134 R CB 0.538 30.845 30.300 0.012 0.000 1.270 134 R HN -0.065 nan 8.270 nan 0.000 0.484 135 S N 0.989 116.852 115.700 0.272 0.000 2.554 135 S HA 0.395 4.852 4.470 -0.022 0.000 0.278 135 S C -0.493 174.112 174.600 0.008 0.000 1.242 135 S CA -0.868 57.368 58.200 0.060 0.000 1.051 135 S CB 0.827 64.047 63.200 0.035 0.000 0.986 135 S HN 0.442 nan 8.310 nan 0.000 0.502 136 N N 1.115 119.771 118.700 -0.073 0.000 2.482 136 N HA 0.534 5.261 4.740 -0.022 0.000 0.279 136 N C 0.052 175.514 175.510 -0.080 0.000 1.182 136 N CA -0.480 52.563 53.050 -0.012 0.000 0.969 136 N CB 0.982 39.504 38.487 0.058 0.000 1.201 136 N HN 0.701 nan 8.380 nan 0.000 0.523 137 A N 0.059 122.842 122.820 -0.060 0.000 2.386 137 A HA 0.499 4.806 4.320 -0.022 0.000 0.246 137 A C 0.444 177.912 177.584 -0.194 0.000 1.089 137 A CA 0.064 51.988 52.037 -0.188 0.000 0.790 137 A CB -0.090 18.849 19.000 -0.100 0.000 1.042 137 A HN 0.737 nan 8.150 nan 0.000 0.497 138 T N -2.784 111.567 114.554 -0.339 0.000 2.864 138 T HA 0.615 4.951 4.350 -0.022 0.000 0.299 138 T C -1.091 173.483 174.700 -0.210 0.000 1.166 138 T CA -0.666 61.285 62.100 -0.249 0.000 1.007 138 T CB 1.283 69.888 68.868 -0.439 0.000 1.219 138 T HN 0.849 nan 8.240 nan 0.000 0.506 139 V N 1.373 121.271 119.914 -0.027 0.000 2.409 139 V HA 0.479 4.586 4.120 -0.022 0.000 0.290 139 V C -0.095 176.064 176.094 0.109 0.000 1.017 139 V CA -0.761 61.597 62.300 0.096 0.000 0.841 139 V CB 1.253 33.229 31.823 0.254 0.000 1.003 139 V HN 1.056 nan 8.190 nan 0.000 0.426 140 E N 3.884 124.103 120.200 0.032 0.000 2.259 140 E HA 0.179 4.516 4.350 -0.022 0.000 0.281 140 E C -0.321 176.415 176.600 0.227 0.000 1.027 140 E CA -0.610 55.905 56.400 0.190 0.000 0.838 140 E CB 0.639 30.390 29.700 0.084 0.000 1.066 140 E HN 0.774 nan 8.360 nan 0.000 0.401 141 H N 6.138 125.332 119.070 0.206 0.000 2.878 141 H HA 0.170 4.713 4.556 -0.022 0.000 0.290 141 H C -1.112 174.228 175.328 0.021 0.000 1.065 141 H CA 0.142 56.249 56.048 0.098 0.000 1.477 141 H CB 0.067 29.933 29.762 0.175 0.000 1.484 141 H HN 0.461 nan 8.280 nan 0.000 0.504 142 L N 7.651 128.723 121.223 -0.251 0.000 2.333 142 L HA 0.271 4.598 4.340 -0.022 0.000 0.280 142 L C -0.035 176.761 176.870 -0.124 0.000 1.004 142 L CA -0.726 54.063 54.840 -0.084 0.000 0.820 142 L CB 1.488 43.495 42.059 -0.086 0.000 1.247 142 L HN 0.700 nan 8.230 nan 0.000 0.416 143 H N 2.511 121.540 119.070 -0.068 0.000 2.851 143 H HA 0.586 5.129 4.556 -0.022 0.000 0.372 143 H C -3.184 172.126 175.328 -0.030 0.000 1.158 143 H CA -2.700 53.302 56.048 -0.077 0.000 1.159 143 H CB 2.293 32.047 29.762 -0.015 0.000 1.757 143 H HN 0.210 nan 8.280 nan 0.000 0.546 144 P HA 0.136 nan 4.420 nan 0.000 0.274 144 P C 0.672 177.859 177.300 -0.188 0.000 1.231 144 P CA -0.464 62.536 63.100 -0.168 0.000 0.790 144 P CB 1.058 32.687 31.700 -0.119 0.000 0.951 145 M N 0.142 119.668 119.600 -0.123 0.000 2.449 145 M HA 0.288 4.755 4.480 -0.022 0.000 0.262 145 M C 1.026 177.341 176.300 0.024 0.000 1.152 145 M CA 0.646 55.917 55.300 -0.049 0.000 1.104 145 M CB 0.051 32.664 32.600 0.022 0.000 1.416 145 M HN 0.578 nan 8.290 nan 0.000 0.519 146 G N -0.415 108.396 108.800 0.019 0.000 3.159 146 G HA2 0.143 4.090 3.960 -0.022 0.000 0.150 146 G HA3 0.143 4.090 3.960 -0.022 0.000 0.150 146 G C -0.375 174.519 174.900 -0.011 0.000 1.193 146 G CA -0.126 44.988 45.100 0.023 0.000 1.177 146 G HN 0.076 nan 8.290 nan 0.000 0.635 147 D N 0.154 120.553 120.400 -0.001 0.000 2.366 147 D HA 0.081 4.708 4.640 -0.022 0.000 0.205 147 D C 0.998 177.258 176.300 -0.067 0.000 1.022 147 D CA 0.566 54.540 54.000 -0.044 0.000 0.868 147 D CB 0.492 41.276 40.800 -0.026 0.000 0.953 147 D HN 0.184 nan 8.370 nan 0.000 0.514 148 N N 0.088 118.794 118.700 0.011 0.000 2.171 148 N HA 0.074 4.801 4.740 -0.022 0.000 0.212 148 N C -0.863 174.745 175.510 0.163 0.000 1.184 148 N CA 0.019 53.094 53.050 0.041 0.000 0.888 148 N CB 1.478 40.011 38.487 0.076 0.000 1.038 148 N HN -0.016 nan 8.380 nan 0.000 0.517 149 D N 0.431 120.905 120.400 0.123 0.000 2.780 149 D HA 0.345 4.972 4.640 -0.022 0.000 0.242 149 D C -0.726 175.557 176.300 -0.030 0.000 1.135 149 D CA -0.360 53.734 54.000 0.157 0.000 0.859 149 D CB 2.565 43.529 40.800 0.273 0.000 1.530 149 D HN -0.107 nan 8.370 nan 0.000 0.493 150 L N 1.389 122.591 121.223 -0.034 0.000 2.334 150 L HA 0.387 4.714 4.340 -0.022 0.000 0.276 150 L C -0.277 176.502 176.870 -0.152 0.000 1.014 150 L CA -0.835 53.954 54.840 -0.084 0.000 0.815 150 L CB 1.871 43.958 42.059 0.047 0.000 1.268 150 L HN 0.164 nan 8.230 nan 0.000 0.428 151 D N 0.998 121.321 120.400 -0.127 0.000 2.185 151 D HA 0.653 5.280 4.640 -0.022 0.000 0.247 151 D C -0.269 176.092 176.300 0.102 0.000 1.027 151 D CA 0.059 54.058 54.000 -0.002 0.000 0.861 151 D CB 2.254 43.028 40.800 -0.044 0.000 1.202 151 D HN 0.630 nan 8.370 nan 0.000 0.453 152 G N -0.112 108.779 108.800 0.152 0.000 2.574 152 G HA2 0.552 4.498 3.960 -0.022 0.000 0.299 152 G HA3 0.552 4.498 3.960 -0.022 0.000 0.299 152 G C -1.275 173.722 174.900 0.163 0.000 1.298 152 G CA -0.544 44.676 45.100 0.200 0.000 0.952 152 G HN 0.321 nan 8.290 nan 0.000 0.477 153 S N -0.569 115.247 115.700 0.194 0.000 2.536 153 S HA 0.846 5.303 4.470 -0.022 0.000 0.271 153 S C -1.460 173.260 174.600 0.200 0.000 1.134 153 S CA -0.764 57.484 58.200 0.080 0.000 0.897 153 S CB 0.852 64.075 63.200 0.040 0.000 1.094 153 S HN 1.373 nan 8.310 nan 0.000 0.473 154 F N -0.172 119.800 119.950 0.037 0.000 2.665 154 F HA 0.623 5.136 4.527 -0.023 0.000 0.308 154 F C -0.556 175.227 175.800 -0.028 0.000 1.112 154 F CA -0.841 57.170 58.000 0.018 0.000 0.972 154 F CB 0.833 39.842 39.000 0.014 0.000 1.295 154 F HN 0.333 nan 8.300 nan 0.000 0.440 155 T N 2.591 117.238 114.554 0.155 0.000 2.897 155 T HA 0.523 4.860 4.350 -0.022 0.000 0.294 155 T C -0.654 174.136 174.700 0.150 0.000 1.004 155 T CA -0.376 61.755 62.100 0.051 0.000 1.106 155 T CB 0.832 69.701 68.868 0.001 0.000 0.949 155 T HN 0.781 nan 8.240 nan 0.000 0.520 156 R N 1.757 122.273 120.500 0.027 0.000 2.538 156 R HA 0.532 4.859 4.340 -0.022 0.000 0.292 156 R C -0.622 175.583 176.300 -0.158 0.000 1.008 156 R CA -0.579 55.513 56.100 -0.013 0.000 0.896 156 R CB 1.192 31.529 30.300 0.061 0.000 1.187 156 R HN 0.816 nan 8.270 nan 0.000 0.440 157 T N 0.124 114.576 114.554 -0.170 0.000 2.924 157 T HA 0.622 4.958 4.350 -0.022 0.000 0.291 157 T C -0.602 173.983 174.700 -0.190 0.000 1.045 157 T CA -0.610 61.451 62.100 -0.065 0.000 1.015 157 T CB 1.143 70.056 68.868 0.075 0.000 1.103 157 T HN 0.256 nan 8.240 nan 0.000 0.496 158 F N 0.469 120.557 119.950 0.231 0.000 2.508 158 F HA 0.609 5.125 4.527 -0.019 0.000 0.325 158 F C 0.773 176.671 175.800 0.163 0.000 1.090 158 F CA -0.853 57.259 58.000 0.187 0.000 0.945 158 F CB 2.421 41.555 39.000 0.223 0.000 1.156 158 F HN 0.567 nan 8.300 nan 0.000 0.463 159 S N 2.847 118.663 115.700 0.193 0.000 2.565 159 S HA 0.643 5.100 4.470 -0.022 0.000 0.274 159 S C -0.407 174.162 174.600 -0.053 0.000 1.309 159 S CA -0.588 57.575 58.200 -0.061 0.000 1.043 159 S CB 0.543 63.690 63.200 -0.088 0.000 0.939 159 S HN 0.354 nan 8.310 nan 0.000 0.504 160 L N 2.494 123.642 121.223 -0.126 0.000 2.330 160 L HA 0.531 4.858 4.340 -0.022 0.000 0.271 160 L C 1.706 178.513 176.870 -0.105 0.000 1.013 160 L CA -0.905 53.879 54.840 -0.092 0.000 0.816 160 L CB 0.772 42.795 42.059 -0.059 0.000 1.287 160 L HN 0.616 nan 8.230 nan 0.000 0.435 161 R N 0.988 121.436 120.500 -0.087 0.000 2.140 161 R HA -0.195 4.132 4.340 -0.022 0.000 0.250 161 R C 1.158 177.422 176.300 -0.060 0.000 1.150 161 R CA 2.267 58.326 56.100 -0.068 0.000 0.966 161 R CB -0.141 30.128 30.300 -0.053 0.000 0.869 161 R HN 0.806 nan 8.270 nan 0.000 0.445 162 D N -1.883 118.483 120.400 -0.057 0.000 2.363 162 D HA 0.002 4.629 4.640 -0.022 0.000 0.226 162 D C 1.079 177.347 176.300 -0.054 0.000 1.020 162 D CA 0.925 54.899 54.000 -0.044 0.000 0.892 162 D CB 0.361 41.143 40.800 -0.030 0.000 0.900 162 D HN 0.472 nan 8.370 nan 0.000 0.531 163 G N 0.520 109.266 108.800 -0.091 0.000 2.199 163 G HA2 -0.239 3.708 3.960 -0.022 0.000 0.254 163 G HA3 -0.239 3.708 3.960 -0.022 0.000 0.254 163 G C 0.725 175.505 174.900 -0.200 0.000 0.982 163 G CA 0.077 45.098 45.100 -0.131 0.000 0.632 163 G HN 0.732 nan 8.290 nan 0.000 0.529 164 G N -1.001 107.715 108.800 -0.139 0.000 2.570 164 G HA2 0.513 4.460 3.960 -0.022 0.000 0.276 164 G HA3 0.513 4.460 3.960 -0.022 0.000 0.276 164 G C -0.500 174.241 174.900 -0.264 0.000 1.346 164 G CA -0.276 44.764 45.100 -0.099 0.000 1.034 164 G HN 0.428 nan 8.290 nan 0.000 0.512 165 Y N -2.149 118.221 120.300 0.117 0.000 2.512 165 Y HA 0.456 4.993 4.550 -0.022 0.000 0.348 165 Y C -1.021 175.038 175.900 0.264 0.000 0.990 165 Y CA -0.703 57.494 58.100 0.162 0.000 1.033 165 Y CB 2.479 41.007 38.460 0.113 0.000 1.259 165 Y HN 0.529 nan 8.280 nan 0.000 0.461 166 Y N 2.684 123.189 120.300 0.341 0.000 2.331 166 Y HA 0.624 5.161 4.550 -0.022 0.000 0.334 166 Y C -0.506 175.615 175.900 0.368 0.000 0.960 166 Y CA -1.338 56.952 58.100 0.316 0.000 1.130 166 Y CB 1.359 40.000 38.460 0.303 0.000 1.164 166 Y HN 0.557 nan 8.280 nan 0.000 0.458 167 S N 3.644 119.334 115.700 -0.016 0.000 2.664 167 S HA 0.943 5.400 4.470 -0.022 0.000 0.304 167 S C -0.672 173.737 174.600 -0.318 0.000 1.099 167 S CA -0.214 57.913 58.200 -0.123 0.000 1.003 167 S CB 1.615 64.785 63.200 -0.050 0.000 1.092 167 S HN 0.983 nan 8.310 nan 0.000 0.525 168 S N 0.082 115.584 115.700 -0.331 0.000 2.618 168 S HA 0.785 5.241 4.470 -0.022 0.000 0.277 168 S C -1.320 173.072 174.600 -0.347 0.000 1.138 168 S CA -0.778 57.114 58.200 -0.515 0.000 0.844 168 S CB 1.142 63.724 63.200 -1.031 0.000 1.127 168 S HN 0.927 nan 8.310 nan 0.000 0.474 169 V N 1.425 121.131 119.914 -0.346 0.000 2.540 169 V HA 0.634 4.740 4.120 -0.022 0.000 0.302 169 V C -0.749 175.135 176.094 -0.352 0.000 1.035 169 V CA -0.633 61.499 62.300 -0.279 0.000 0.873 169 V CB 1.641 33.352 31.823 -0.188 0.000 0.992 169 V HN 0.839 nan 8.190 nan 0.000 0.428 170 V N 3.431 123.046 119.914 -0.498 0.000 2.459 170 V HA 0.554 4.660 4.120 -0.022 0.000 0.295 170 V C -0.806 175.038 176.094 -0.416 0.000 1.029 170 V CA -0.541 61.417 62.300 -0.569 0.000 0.874 170 V CB 2.005 33.144 31.823 -1.139 0.000 0.985 170 V HN 0.835 nan 8.190 nan 0.000 0.438 171 D N 2.351 122.626 120.400 -0.209 0.000 2.375 171 D HA 0.643 5.270 4.640 -0.022 0.000 0.247 171 D C -0.656 175.635 176.300 -0.015 0.000 1.061 171 D CA -0.068 53.880 54.000 -0.087 0.000 0.834 171 D CB 2.233 43.012 40.800 -0.035 0.000 1.247 171 D HN 0.519 nan 8.370 nan 0.000 0.489 172 S N 0.826 116.560 115.700 0.056 0.000 2.568 172 S HA 0.466 4.923 4.470 -0.022 0.000 0.293 172 S C -1.026 173.685 174.600 0.186 0.000 1.089 172 S CA -0.712 57.560 58.200 0.119 0.000 0.945 172 S CB 1.970 65.268 63.200 0.162 0.000 1.077 172 S HN 0.511 nan 8.310 nan 0.000 0.485 173 H N 1.011 120.150 119.070 0.115 0.000 2.823 173 H HA 0.607 5.150 4.556 -0.022 0.000 0.332 173 H C -1.338 174.106 175.328 0.193 0.000 0.980 173 H CA -0.421 55.710 56.048 0.139 0.000 1.286 173 H CB 0.677 30.502 29.762 0.106 0.000 1.541 173 H HN 0.474 nan 8.280 nan 0.000 0.521 174 M N 4.248 123.742 119.600 -0.177 0.000 2.205 174 M HA 0.219 4.686 4.480 -0.022 0.000 0.344 174 M C -1.144 175.218 176.300 0.104 0.000 1.085 174 M CA -0.529 54.827 55.300 0.094 0.000 1.001 174 M CB 1.130 33.893 32.600 0.272 0.000 1.626 174 M HN 0.676 nan 8.290 nan 0.000 0.442 175 H N 2.727 121.860 119.070 0.105 0.000 2.505 175 H HA 0.587 5.130 4.556 -0.022 0.000 0.338 175 H C -1.888 173.520 175.328 0.134 0.000 1.057 175 H CA -0.480 55.695 56.048 0.212 0.000 1.202 175 H CB 0.884 30.811 29.762 0.275 0.000 1.466 175 H HN 0.517 nan 8.280 nan 0.000 0.499 176 F N 4.010 123.731 119.950 -0.381 0.000 2.469 176 F HA 0.231 4.745 4.527 -0.021 0.000 0.332 176 F C 1.305 176.914 175.800 -0.318 0.000 1.103 176 F CA -0.799 57.097 58.000 -0.173 0.000 0.979 176 F CB 1.799 40.734 39.000 -0.108 0.000 1.137 176 F HN 0.528 nan 8.300 nan 0.000 0.463 177 K N 0.723 121.141 120.400 0.031 0.000 2.167 177 K HA 0.102 4.408 4.320 -0.022 0.000 0.203 177 K C 0.278 176.909 176.600 0.053 0.000 1.052 177 K CA 0.853 57.157 56.287 0.028 0.000 0.956 177 K CB 0.189 32.734 32.500 0.075 0.000 0.735 177 K HN 0.529 nan 8.250 nan 0.000 0.451 178 S N -0.445 115.307 115.700 0.087 0.000 2.747 178 S HA 0.688 5.145 4.470 -0.022 0.000 0.300 178 S C -0.880 173.755 174.600 0.059 0.000 1.121 178 S CA -0.655 57.583 58.200 0.063 0.000 0.995 178 S CB 1.560 64.789 63.200 0.049 0.000 1.113 178 S HN 0.356 nan 8.310 nan 0.000 0.547 179 A N 1.085 123.913 122.820 0.013 0.000 2.445 179 A HA 0.411 4.718 4.320 -0.022 0.000 0.242 179 A C 0.064 177.581 177.584 -0.111 0.000 1.075 179 A CA -0.181 51.825 52.037 -0.052 0.000 0.777 179 A CB -0.458 18.506 19.000 -0.060 0.000 1.013 179 A HN 0.721 nan 8.150 nan 0.000 0.493 180 I N 2.558 122.960 120.570 -0.281 0.000 2.692 180 I HA -0.011 4.145 4.170 -0.022 0.000 0.284 180 I C 1.254 177.199 176.117 -0.288 0.000 1.159 180 I CA -0.053 60.954 61.300 -0.488 0.000 1.423 180 I CB 0.301 37.872 38.000 -0.714 0.000 1.380 180 I HN 0.691 nan 8.210 nan 0.000 0.580 181 H N 8.419 127.279 119.070 -0.351 0.000 3.195 181 H HA -0.047 4.495 4.556 -0.022 0.000 0.302 181 H C -1.749 173.386 175.328 -0.321 0.000 0.950 181 H CA -0.669 55.123 56.048 -0.427 0.000 1.398 181 H CB 1.034 30.455 29.762 -0.568 0.000 1.377 181 H HN 0.338 nan 8.280 nan 0.000 0.572 182 P HA -0.172 nan 4.420 nan 0.000 0.219 182 P C 1.631 178.849 177.300 -0.138 0.000 1.146 182 P CA 1.821 64.733 63.100 -0.315 0.000 0.808 182 P CB 0.048 31.515 31.700 -0.389 0.000 0.779 183 S N -0.907 114.823 115.700 0.051 0.000 2.400 183 S HA -0.151 4.306 4.470 -0.022 0.000 0.232 183 S C 1.819 176.496 174.600 0.128 0.000 1.025 183 S CA 1.218 59.456 58.200 0.064 0.000 0.993 183 S CB -1.243 62.002 63.200 0.075 0.000 0.808 183 S HN -0.057 nan 8.310 nan 0.000 0.478 184 I N 1.474 122.084 120.570 0.066 0.000 2.480 184 I HA 0.149 4.306 4.170 -0.022 0.000 0.251 184 I C 2.329 178.416 176.117 -0.051 0.000 1.124 184 I CA 0.482 61.784 61.300 0.003 0.000 1.444 184 I CB -1.355 36.550 38.000 -0.159 0.000 1.098 184 I HN 0.321 nan 8.210 nan 0.000 0.428 185 L N -0.014 121.153 121.223 -0.093 0.000 2.109 185 L HA -0.113 4.214 4.340 -0.022 0.000 0.207 185 L C 2.316 179.154 176.870 -0.055 0.000 1.086 185 L CA 0.934 55.717 54.840 -0.095 0.000 0.760 185 L CB -0.489 41.495 42.059 -0.125 0.000 0.910 185 L HN 0.244 nan 8.230 nan 0.000 0.437 186 Q N -0.325 119.447 119.800 -0.047 0.000 2.472 186 Q HA -0.049 4.278 4.340 -0.022 0.000 0.208 186 Q C 0.381 176.382 176.000 0.003 0.000 0.958 186 Q CA -0.155 55.628 55.803 -0.033 0.000 0.932 186 Q CB -0.144 28.561 28.738 -0.055 0.000 1.007 186 Q HN 0.349 nan 8.270 nan 0.000 0.508 187 N N 0.256 118.980 118.700 0.040 0.000 2.345 187 N HA -0.059 4.667 4.740 -0.022 0.000 0.243 187 N C 0.984 176.508 175.510 0.024 0.000 1.246 187 N CA 0.542 53.637 53.050 0.076 0.000 0.863 187 N CB 0.848 39.384 38.487 0.082 0.000 1.096 187 N HN 0.150 nan 8.380 nan 0.000 0.446 188 G N 0.620 109.436 108.800 0.027 0.000 2.408 188 G HA2 0.124 4.071 3.960 -0.022 0.000 0.217 188 G HA3 0.124 4.071 3.960 -0.022 0.000 0.217 188 G C 0.599 175.492 174.900 -0.012 0.000 1.150 188 G CA 0.942 46.047 45.100 0.009 0.000 0.776 188 G HN 0.709 nan 8.290 nan 0.000 0.542 189 G N -0.378 108.397 108.800 -0.042 0.000 3.107 189 G HA2 0.608 4.555 3.960 -0.022 0.000 0.233 189 G HA3 0.608 4.555 3.960 -0.022 0.000 0.233 189 G C -2.813 171.973 174.900 -0.190 0.000 1.168 189 G CA -0.466 44.583 45.100 -0.086 0.000 0.801 189 G HN 0.095 nan 8.290 nan 0.000 0.605 190 P HA 0.409 nan 4.420 nan 0.000 0.272 190 P C -0.865 175.962 177.300 -0.789 0.000 1.230 190 P CA -0.098 62.597 63.100 -0.674 0.000 0.788 190 P CB 1.283 32.247 31.700 -1.227 0.000 0.949 191 M N 1.701 120.840 119.600 -0.767 0.000 2.404 191 M HA 0.479 4.946 4.480 -0.022 0.000 0.338 191 M C -1.357 174.342 176.300 -1.001 0.000 1.150 191 M CA -0.555 54.283 55.300 -0.769 0.000 1.016 191 M CB 0.486 32.822 32.600 -0.441 0.000 1.672 191 M HN 0.131 nan 8.290 nan 0.000 0.448 192 F N 2.916 122.444 119.950 -0.704 0.000 2.422 192 F HA 0.745 5.258 4.527 -0.022 0.000 0.333 192 F C 0.163 175.546 175.800 -0.695 0.000 1.095 192 F CA -0.761 56.760 58.000 -0.800 0.000 1.038 192 F CB 1.545 39.778 39.000 -1.279 0.000 1.156 192 F HN 0.669 nan 8.300 nan 0.000 0.483 193 A N 3.961 126.681 122.820 -0.167 0.000 2.363 193 A HA 0.521 4.828 4.320 -0.022 0.000 0.296 193 A C -1.448 176.159 177.584 0.038 0.000 1.237 193 A CA -0.466 51.497 52.037 -0.124 0.000 0.773 193 A CB 0.084 18.951 19.000 -0.221 0.000 1.153 193 A HN 0.655 nan 8.150 nan 0.000 0.473 194 F N 3.227 123.249 119.950 0.120 0.000 2.410 194 F HA 0.670 5.185 4.527 -0.020 0.000 0.348 194 F C 0.353 176.161 175.800 0.014 0.000 1.106 194 F CA -0.081 58.001 58.000 0.136 0.000 1.163 194 F CB 0.724 39.873 39.000 0.248 0.000 1.129 194 F HN 0.561 nan 8.300 nan 0.000 0.516 195 R N 5.761 125.756 120.500 -0.841 0.000 2.686 195 R HA 0.580 4.907 4.340 -0.022 0.000 0.283 195 R C -1.180 174.637 176.300 -0.806 0.000 0.978 195 R CA -1.164 54.564 56.100 -0.621 0.000 0.897 195 R CB 2.578 32.635 30.300 -0.405 0.000 1.192 195 R HN 0.810 nan 8.270 nan 0.000 0.457 196 R N -0.034 120.229 120.500 -0.395 0.000 2.698 196 R HA 0.665 4.992 4.340 -0.022 0.000 0.275 196 R C -1.016 175.311 176.300 0.044 0.000 1.001 196 R CA -0.928 55.065 56.100 -0.179 0.000 0.896 196 R CB 1.637 31.915 30.300 -0.037 0.000 1.218 196 R HN 0.370 nan 8.270 nan 0.000 0.462 197 V N -1.703 118.252 119.914 0.069 0.000 2.864 197 V HA 0.625 4.732 4.120 -0.022 0.000 0.314 197 V C -0.681 175.496 176.094 0.139 0.000 1.073 197 V CA -1.016 61.356 62.300 0.120 0.000 0.956 197 V CB 1.978 33.877 31.823 0.126 0.000 1.023 197 V HN 0.908 nan 8.190 nan 0.000 0.435 198 E N 1.552 121.834 120.200 0.136 0.000 2.155 198 E HA 0.518 4.855 4.350 -0.022 0.000 0.264 198 E C -1.132 175.494 176.600 0.043 0.000 0.886 198 E CA -0.380 56.085 56.400 0.109 0.000 0.752 198 E CB 2.106 31.889 29.700 0.139 0.000 1.133 198 E HN 0.817 nan 8.360 nan 0.000 0.414 199 E N 1.825 122.028 120.200 0.004 0.000 2.191 199 E HA 0.283 4.620 4.350 -0.022 0.000 0.274 199 E C -1.006 175.450 176.600 -0.239 0.000 0.948 199 E CA -0.631 55.638 56.400 -0.219 0.000 0.802 199 E CB 1.333 30.892 29.700 -0.235 0.000 1.137 199 E HN 0.192 nan 8.360 nan 0.000 0.397 200 D N 1.951 122.146 120.400 -0.342 0.000 2.405 200 D HA 0.160 4.787 4.640 -0.022 0.000 0.264 200 D C -1.405 174.833 176.300 -0.103 0.000 1.240 200 D CA -0.492 53.425 54.000 -0.139 0.000 0.893 200 D CB 0.060 40.838 40.800 -0.037 0.000 1.198 200 D HN 0.362 nan 8.370 nan 0.000 0.514 201 H N 0.117 119.137 119.070 -0.084 0.000 2.492 201 H HA 0.591 5.136 4.556 -0.018 0.000 0.345 201 H C 0.367 175.629 175.328 -0.109 0.000 1.136 201 H CA -0.600 55.344 56.048 -0.173 0.000 1.202 201 H CB 1.853 31.351 29.762 -0.441 0.000 1.524 201 H HN 0.310 nan 8.280 nan 0.000 0.506 202 S N 1.014 116.740 115.700 0.043 0.000 2.759 202 S HA 0.176 4.633 4.470 -0.022 0.000 0.310 202 S C 0.800 175.337 174.600 -0.104 0.000 1.123 202 S CA -0.862 57.326 58.200 -0.019 0.000 0.959 202 S CB 1.257 64.445 63.200 -0.018 0.000 1.172 202 S HN 0.708 nan 8.310 nan 0.000 0.539 203 N N -0.519 118.108 118.700 -0.122 0.000 2.313 203 N HA 0.057 4.784 4.740 -0.022 0.000 0.207 203 N C 0.719 176.124 175.510 -0.175 0.000 1.141 203 N CA 0.534 53.465 53.050 -0.199 0.000 0.830 203 N CB -0.311 38.056 38.487 -0.201 0.000 1.008 203 N HN 0.784 nan 8.380 nan 0.000 0.481 204 T N -4.458 110.025 114.554 -0.118 0.000 2.966 204 T HA 0.242 4.579 4.350 -0.022 0.000 0.254 204 T C 0.140 174.800 174.700 -0.065 0.000 0.961 204 T CA -0.172 61.876 62.100 -0.087 0.000 0.915 204 T CB 0.495 69.329 68.868 -0.058 0.000 1.186 204 T HN 0.049 nan 8.240 nan 0.000 0.505 205 E N 1.288 121.454 120.200 -0.058 0.000 2.460 205 E HA 0.503 4.840 4.350 -0.022 0.000 0.249 205 E C -1.818 174.782 176.600 -0.001 0.000 0.962 205 E CA -0.464 55.922 56.400 -0.023 0.000 0.787 205 E CB 1.836 31.529 29.700 -0.011 0.000 1.341 205 E HN 0.161 nan 8.360 nan 0.000 0.407 206 L N 1.163 122.391 121.223 0.010 0.000 2.342 206 L HA 0.756 5.083 4.340 -0.022 0.000 0.271 206 L C 0.294 177.266 176.870 0.170 0.000 1.008 206 L CA -0.552 54.339 54.840 0.084 0.000 0.818 206 L CB 2.151 44.098 42.059 -0.188 0.000 1.296 206 L HN 0.490 nan 8.230 nan 0.000 0.427 207 G N 2.377 111.348 108.800 0.286 0.000 2.753 207 G HA2 0.702 4.649 3.960 -0.022 0.000 0.297 207 G HA3 0.702 4.649 3.960 -0.022 0.000 0.297 207 G C -1.510 173.446 174.900 0.093 0.000 1.430 207 G CA -0.429 44.755 45.100 0.140 0.000 1.040 207 G HN 0.638 nan 8.290 nan 0.000 0.530 208 I N -0.874 119.756 120.570 0.100 0.000 2.785 208 I HA 0.844 5.000 4.170 -0.022 0.000 0.302 208 I C -0.755 175.377 176.117 0.025 0.000 1.069 208 I CA -1.474 59.867 61.300 0.068 0.000 1.045 208 I CB 2.480 40.561 38.000 0.136 0.000 1.236 208 I HN 0.221 nan 8.210 nan 0.000 0.429 209 V N 3.044 122.967 119.914 0.016 0.000 2.398 209 V HA 0.478 4.585 4.120 -0.022 0.000 0.286 209 V C -0.217 175.837 176.094 -0.068 0.000 1.026 209 V CA -0.428 61.842 62.300 -0.049 0.000 0.868 209 V CB 1.205 33.020 31.823 -0.014 0.000 0.982 209 V HN 0.862 nan 8.190 nan 0.000 0.443 210 E N 2.872 122.955 120.200 -0.194 0.000 2.199 210 E HA 0.546 4.883 4.350 -0.022 0.000 0.269 210 E C -1.866 174.485 176.600 -0.415 0.000 0.899 210 E CA -0.650 55.666 56.400 -0.140 0.000 0.772 210 E CB 1.573 31.271 29.700 -0.003 0.000 1.155 210 E HN 0.649 nan 8.360 nan 0.000 0.408 211 Y N 1.975 122.291 120.300 0.027 0.000 2.377 211 Y HA 0.317 4.854 4.550 -0.021 0.000 0.339 211 Y C -0.178 175.643 175.900 -0.132 0.000 1.011 211 Y CA -0.613 57.476 58.100 -0.019 0.000 1.093 211 Y CB 1.894 40.422 38.460 0.113 0.000 1.201 211 Y HN 0.368 nan 8.280 nan 0.000 0.455 212 Q N 3.553 123.254 119.800 -0.164 0.000 2.304 212 Q HA 0.447 4.773 4.340 -0.022 0.000 0.270 212 Q C -1.610 174.178 176.000 -0.354 0.000 1.035 212 Q CA -0.838 54.867 55.803 -0.162 0.000 0.781 212 Q CB 2.355 31.069 28.738 -0.040 0.000 1.261 212 Q HN 0.629 nan 8.270 nan 0.000 0.444 213 H N 0.831 120.046 119.070 0.242 0.000 3.013 213 H HA 0.481 5.024 4.556 -0.021 0.000 0.326 213 H C -0.962 174.463 175.328 0.163 0.000 0.973 213 H CA -0.468 55.697 56.048 0.195 0.000 1.369 213 H CB 1.527 31.416 29.762 0.211 0.000 1.598 213 H HN 0.770 nan 8.280 nan 0.000 0.518 214 A N 3.689 126.478 122.820 -0.052 0.000 2.302 214 A HA 0.762 5.068 4.320 -0.022 0.000 0.285 214 A C -0.591 176.959 177.584 -0.055 0.000 1.105 214 A CA -0.366 51.480 52.037 -0.318 0.000 0.816 214 A CB 0.282 18.503 19.000 -1.298 0.000 1.067 214 A HN 0.585 nan 8.150 nan 0.000 0.489 215 F N -1.527 118.302 119.950 -0.201 0.000 2.713 215 F HA 0.594 5.108 4.527 -0.022 0.000 0.311 215 F C 0.321 176.066 175.800 -0.092 0.000 1.141 215 F CA -1.015 56.912 58.000 -0.123 0.000 0.939 215 F CB 1.392 40.366 39.000 -0.043 0.000 1.325 215 F HN 0.433 nan 8.300 nan 0.000 0.453 216 K N -0.133 120.267 120.400 0.000 0.000 2.202 216 K HA 0.123 4.429 4.320 -0.022 0.000 0.201 216 K C 0.181 176.963 176.600 0.304 0.000 1.051 216 K CA 1.468 57.772 56.287 0.029 0.000 0.977 216 K CB 0.384 32.859 32.500 -0.041 0.000 0.792 216 K HN 0.874 nan 8.250 nan 0.000 0.469 217 T N 0.377 115.151 114.554 0.366 0.000 2.912 217 T HA 0.462 4.799 4.350 -0.022 0.000 0.299 217 T C -2.742 172.080 174.700 0.204 0.000 1.052 217 T CA -1.758 60.514 62.100 0.287 0.000 0.996 217 T CB 2.394 71.337 68.868 0.126 0.000 1.070 217 T HN -0.169 nan 8.240 nan 0.000 0.465 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 62.855 63.100 -0.409 0.000 0.800 218 P CB 0.000 31.415 31.700 -0.475 0.000 0.726