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 1j9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHXSFDKQNL IWIDLEXTGL DPEKERIIEI ATIVTDKNLN ILAEGPVLAV DATA SEQUENCE HQSDELLNKX NDWCQKTHSE NGLIERIKAS KLTERAAELQ TLDFLKKWVP DATA SEQUENCE KGASPICGNS IAQDKRFLVK YXPDLADYFH YRHLDVSTLK ELAARWKPEI DATA SEQUENCE LEGFKKENTH LALDDIRESI KELAYYREHF XKLD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.378 174.600 -0.370 0.000 1.055 2 S CA 0.000 57.987 58.200 -0.355 0.000 1.107 2 S CB 0.000 62.979 63.200 -0.368 0.000 0.593 6 F N 3.973 124.000 119.950 0.129 0.000 2.612 6 F HA 0.425 4.951 4.527 -0.002 0.000 0.389 6 F C 0.176 176.030 175.800 0.089 0.000 1.055 6 F CA 1.018 59.081 58.000 0.105 0.000 1.232 6 F CB 0.314 39.315 39.000 0.002 0.000 1.044 6 F HN 0.323 nan 8.300 nan 0.000 0.560 7 D N 5.304 125.670 120.400 -0.058 0.000 2.803 7 D HA 0.065 4.704 4.640 -0.002 0.000 0.218 7 D C -0.129 176.094 176.300 -0.127 0.000 1.245 7 D CA -0.554 53.448 54.000 0.003 0.000 0.821 7 D CB 1.731 42.568 40.800 0.061 0.000 1.626 7 D HN 0.695 nan 8.370 nan 0.000 0.487 8 K N 1.231 121.597 120.400 -0.057 0.000 2.515 8 K HA -0.038 4.281 4.320 -0.002 0.000 0.196 8 K C 0.975 177.530 176.600 -0.076 0.000 1.038 8 K CA 1.016 57.252 56.287 -0.085 0.000 0.967 8 K CB 0.255 32.740 32.500 -0.024 0.000 0.780 8 K HN 0.319 nan 8.250 nan 0.000 0.483 9 Q N 0.599 120.369 119.800 -0.049 0.000 2.282 9 Q HA 0.126 4.465 4.340 -0.002 0.000 0.206 9 Q C -0.365 175.617 176.000 -0.029 0.000 0.878 9 Q CA -0.422 55.357 55.803 -0.041 0.000 0.944 9 Q CB 0.297 29.023 28.738 -0.019 0.000 1.100 9 Q HN 0.305 nan 8.270 nan 0.000 0.509 10 N N 1.229 119.909 118.700 -0.034 0.000 2.344 10 N HA 0.074 4.813 4.740 -0.002 0.000 0.236 10 N C -0.611 174.897 175.510 -0.003 0.000 1.279 10 N CA 0.665 53.711 53.050 -0.006 0.000 0.882 10 N CB 0.521 38.999 38.487 -0.014 0.000 1.110 10 N HN 0.105 nan 8.380 nan 0.000 0.436 11 L N 1.692 122.943 121.223 0.046 0.000 2.341 11 L HA 0.504 4.844 4.340 -0.002 0.000 0.278 11 L C -0.096 176.817 176.870 0.073 0.000 1.005 11 L CA -0.592 54.258 54.840 0.016 0.000 0.818 11 L CB 1.425 43.488 42.059 0.005 0.000 1.259 11 L HN 0.314 nan 8.230 nan 0.000 0.418 12 I N 1.780 122.368 120.570 0.030 0.000 2.304 12 I HA 0.202 4.371 4.170 -0.002 0.000 0.291 12 I C -0.962 175.221 176.117 0.110 0.000 1.018 12 I CA -0.250 61.148 61.300 0.165 0.000 1.260 12 I CB 0.690 38.831 38.000 0.235 0.000 1.390 12 I HN 0.458 nan 8.210 nan 0.000 0.475 13 W N 7.354 128.737 121.300 0.137 0.000 2.496 13 W HA 0.705 5.365 4.660 -0.001 0.000 0.327 13 W C -0.222 176.366 176.519 0.115 0.000 1.086 13 W CA -0.450 56.953 57.345 0.098 0.000 1.222 13 W CB 1.186 30.672 29.460 0.045 0.000 1.304 13 W HN 0.249 nan 8.180 nan 0.000 0.547 14 I N 2.437 123.182 120.570 0.292 0.000 2.802 14 I HA 0.301 4.470 4.170 -0.002 0.000 0.298 14 I C -1.633 174.564 176.117 0.134 0.000 1.176 14 I CA -0.681 60.741 61.300 0.203 0.000 1.025 14 I CB 2.171 40.302 38.000 0.217 0.000 1.243 14 I HN 0.266 nan 8.210 nan 0.000 0.424 15 D N 7.709 128.165 120.400 0.094 0.000 2.478 15 D HA 0.340 4.979 4.640 -0.002 0.000 0.240 15 D C -1.295 175.019 176.300 0.023 0.000 1.364 15 D CA -0.246 53.788 54.000 0.056 0.000 0.987 15 D CB 1.257 42.093 40.800 0.059 0.000 1.328 15 D HN 0.357 nan 8.370 nan 0.000 0.584 16 L N 1.803 123.026 121.223 0.001 0.000 2.439 16 L HA 0.422 4.761 4.340 -0.002 0.000 0.261 16 L C 1.040 177.872 176.870 -0.063 0.000 1.153 16 L CA -0.642 54.176 54.840 -0.036 0.000 0.808 16 L CB 0.857 42.879 42.059 -0.062 0.000 1.126 16 L HN 0.300 nan 8.230 nan 0.000 0.460 20 G N 0.283 109.154 108.800 0.119 0.000 2.430 20 G HA2 0.518 4.477 3.960 -0.002 0.000 0.300 20 G HA3 0.518 4.477 3.960 -0.002 0.000 0.300 20 G C -0.566 174.472 174.900 0.230 0.000 1.330 20 G CA -0.462 44.727 45.100 0.150 0.000 0.813 20 G HN 0.205 nan 8.290 nan 0.000 0.487 21 L N -0.600 120.765 121.223 0.237 0.000 2.515 21 L HA 0.338 4.677 4.340 -0.002 0.000 0.223 21 L C 0.396 177.491 176.870 0.375 0.000 1.079 21 L CA 0.098 55.118 54.840 0.300 0.000 0.857 21 L CB 0.384 42.534 42.059 0.151 0.000 1.050 21 L HN 0.325 nan 8.230 nan 0.000 0.476 22 D N 1.475 122.015 120.400 0.232 0.000 2.359 22 D HA 0.144 4.783 4.640 -0.002 0.000 0.230 22 D C -1.628 174.657 176.300 -0.025 0.000 1.118 22 D CA -1.947 52.097 54.000 0.074 0.000 0.844 22 D CB 1.976 42.796 40.800 0.034 0.000 1.059 22 D HN -0.105 nan 8.370 nan 0.000 0.493 23 P HA -0.124 nan 4.420 nan 0.000 0.219 23 P C 0.760 177.910 177.300 -0.251 0.000 1.146 23 P CA 0.829 63.354 63.100 -0.958 0.000 0.808 23 P CB 0.540 31.375 31.700 -1.442 0.000 0.779 24 E N 0.017 120.110 120.200 -0.178 0.000 2.478 24 E HA -0.089 4.260 4.350 -0.002 0.000 0.198 24 E C 0.905 177.515 176.600 0.016 0.000 1.046 24 E CA 0.899 57.250 56.400 -0.082 0.000 0.870 24 E CB -0.043 29.608 29.700 -0.083 0.000 0.818 24 E HN 0.410 nan 8.360 nan 0.000 0.527 25 K N -0.250 120.181 120.400 0.051 0.000 2.517 25 K HA 0.140 4.459 4.320 -0.002 0.000 0.210 25 K C 0.178 176.857 176.600 0.132 0.000 1.166 25 K CA -0.027 56.311 56.287 0.086 0.000 1.030 25 K CB 1.276 33.814 32.500 0.063 0.000 0.974 25 K HN -0.138 nan 8.250 nan 0.000 0.585 26 E N 0.881 121.201 120.200 0.199 0.000 2.281 26 E HA 0.466 4.815 4.350 -0.002 0.000 0.262 26 E C -0.595 176.233 176.600 0.381 0.000 0.933 26 E CA -0.622 55.961 56.400 0.305 0.000 0.809 26 E CB 1.925 31.904 29.700 0.466 0.000 1.242 26 E HN -0.000 nan 8.360 nan 0.000 0.418 27 R N 0.351 120.986 120.500 0.224 0.000 2.774 27 R HA 0.527 4.866 4.340 -0.002 0.000 0.272 27 R C -0.031 176.253 176.300 -0.026 0.000 1.000 27 R CA -0.849 55.216 56.100 -0.059 0.000 0.906 27 R CB 1.730 31.862 30.300 -0.280 0.000 1.227 27 R HN 0.415 nan 8.270 nan 0.000 0.468 28 I N 3.354 123.878 120.570 -0.076 0.000 2.754 28 I HA 0.038 4.207 4.170 -0.002 0.000 0.285 28 I C 1.341 177.389 176.117 -0.115 0.000 1.166 28 I CA 0.600 61.852 61.300 -0.079 0.000 1.417 28 I CB 0.483 38.478 38.000 -0.008 0.000 1.382 28 I HN 0.712 nan 8.210 nan 0.000 0.588 29 I N 0.666 121.157 120.570 -0.132 0.000 4.670 29 I HA 0.433 4.602 4.170 -0.002 0.000 0.339 29 I C 0.217 176.259 176.117 -0.124 0.000 1.310 29 I CA -0.095 61.120 61.300 -0.142 0.000 1.288 29 I CB 0.643 38.516 38.000 -0.212 0.000 1.427 29 I HN 0.583 nan 8.210 nan 0.000 0.494 30 E N 1.632 121.768 120.200 -0.107 0.000 2.375 30 E HA 0.564 4.913 4.350 -0.002 0.000 0.280 30 E C -2.015 174.557 176.600 -0.048 0.000 0.972 30 E CA -0.676 55.679 56.400 -0.073 0.000 0.782 30 E CB 3.465 33.117 29.700 -0.080 0.000 1.229 30 E HN 0.234 nan 8.360 nan 0.000 0.439 31 I N 2.377 122.929 120.570 -0.030 0.000 2.619 31 I HA 0.766 4.935 4.170 -0.002 0.000 0.292 31 I C -1.683 174.419 176.117 -0.024 0.000 1.100 31 I CA -0.431 60.863 61.300 -0.010 0.000 1.043 31 I CB 1.633 39.641 38.000 0.013 0.000 1.239 31 I HN 0.678 nan 8.210 nan 0.000 0.420 32 A N 4.167 126.980 122.820 -0.012 0.000 2.539 32 A HA 0.916 5.235 4.320 -0.002 0.000 0.296 32 A C -0.861 176.728 177.584 0.008 0.000 1.073 32 A CA -0.400 51.616 52.037 -0.035 0.000 0.700 32 A CB 2.031 21.005 19.000 -0.043 0.000 1.296 32 A HN 0.670 nan 8.150 nan 0.000 0.405 33 T N -1.115 113.418 114.554 -0.034 0.000 2.868 33 T HA 0.797 5.146 4.350 -0.002 0.000 0.306 33 T C -0.899 173.793 174.700 -0.013 0.000 1.224 33 T CA -0.540 61.588 62.100 0.047 0.000 1.012 33 T CB 1.243 70.183 68.868 0.119 0.000 1.221 33 T HN 0.716 nan 8.240 nan 0.000 0.499 34 I N 1.210 121.857 120.570 0.129 0.000 2.692 34 I HA 0.465 4.634 4.170 -0.002 0.000 0.293 34 I C -1.143 175.100 176.117 0.210 0.000 1.200 34 I CA -1.185 60.173 61.300 0.097 0.000 1.036 34 I CB 2.604 40.603 38.000 -0.002 0.000 1.258 34 I HN 0.498 nan 8.210 nan 0.000 0.421 35 V N 3.991 123.955 119.914 0.083 0.000 2.459 35 V HA 0.552 4.671 4.120 -0.002 0.000 0.295 35 V C 0.299 176.370 176.094 -0.039 0.000 1.029 35 V CA -0.378 61.935 62.300 0.022 0.000 0.874 35 V CB 1.955 33.656 31.823 -0.204 0.000 0.985 35 V HN 0.911 nan 8.190 nan 0.000 0.438 36 T N 0.160 114.780 114.554 0.110 0.000 2.940 36 T HA 0.653 5.002 4.350 -0.002 0.000 0.288 36 T C -0.526 174.220 174.700 0.076 0.000 1.045 36 T CA -0.843 61.300 62.100 0.071 0.000 1.018 36 T CB 1.899 70.850 68.868 0.138 0.000 1.151 36 T HN 0.691 nan 8.240 nan 0.000 0.529 37 D N -0.352 120.082 120.400 0.056 0.000 2.433 37 D HA 0.183 4.822 4.640 -0.002 0.000 0.255 37 D C 1.387 177.733 176.300 0.077 0.000 1.226 37 D CA -0.914 53.122 54.000 0.060 0.000 1.015 37 D CB 0.641 41.471 40.800 0.051 0.000 1.091 37 D HN 0.779 nan 8.370 nan 0.000 0.527 38 K N -0.606 119.827 120.400 0.055 0.000 2.280 38 K HA -0.129 4.190 4.320 -0.002 0.000 0.202 38 K C 0.356 176.997 176.600 0.068 0.000 1.047 38 K CA 0.834 57.153 56.287 0.054 0.000 0.942 38 K CB -0.386 32.130 32.500 0.026 0.000 0.739 38 K HN 0.209 nan 8.250 nan 0.000 0.457 39 N N 1.210 119.945 118.700 0.059 0.000 2.276 39 N HA 0.150 4.889 4.740 -0.002 0.000 0.212 39 N C -0.102 175.441 175.510 0.055 0.000 1.127 39 N CA 0.260 53.341 53.050 0.051 0.000 0.834 39 N CB 0.332 38.838 38.487 0.032 0.000 1.014 39 N HN 0.237 nan 8.380 nan 0.000 0.491 40 L N -0.925 120.348 121.223 0.083 0.000 4.351 40 L HA -0.219 4.120 4.340 -0.002 0.000 0.410 40 L C -0.650 176.217 176.870 -0.005 0.000 1.150 40 L CA 0.278 55.158 54.840 0.066 0.000 0.961 40 L CB -2.061 40.025 42.059 0.045 0.000 2.130 40 L HN 0.205 nan 8.230 nan 0.000 0.787 41 N N 1.821 120.523 118.700 0.005 0.000 2.430 41 N HA 0.433 5.172 4.740 -0.002 0.000 0.265 41 N C 0.298 175.783 175.510 -0.043 0.000 1.100 41 N CA -0.225 52.813 53.050 -0.019 0.000 0.961 41 N CB 1.453 39.940 38.487 -0.001 0.000 1.075 41 N HN 0.236 nan 8.380 nan 0.000 0.478 42 I N 3.189 123.713 120.570 -0.078 0.000 2.556 42 I HA -0.059 4.110 4.170 -0.002 0.000 0.284 42 I C 1.689 177.728 176.117 -0.129 0.000 1.114 42 I CA -0.056 61.175 61.300 -0.114 0.000 1.418 42 I CB 0.905 38.826 38.000 -0.132 0.000 1.394 42 I HN 0.396 nan 8.210 nan 0.000 0.552 43 L N 5.846 126.940 121.223 -0.215 0.000 2.187 43 L HA 0.300 4.639 4.340 -0.002 0.000 0.197 43 L C 0.847 177.400 176.870 -0.528 0.000 1.090 43 L CA 0.563 55.186 54.840 -0.362 0.000 0.781 43 L CB -0.167 41.572 42.059 -0.532 0.000 0.956 43 L HN 0.699 nan 8.230 nan 0.000 0.463 44 A N -0.193 122.236 122.820 -0.652 0.000 2.515 44 A HA 0.535 4.854 4.320 -0.002 0.000 0.298 44 A C -1.177 176.299 177.584 -0.181 0.000 1.059 44 A CA -0.554 51.203 52.037 -0.467 0.000 0.698 44 A CB 1.279 19.788 19.000 -0.819 0.000 1.289 44 A HN 0.192 nan 8.150 nan 0.000 0.404 45 E N 0.874 121.001 120.200 -0.121 0.000 2.197 45 E HA 0.500 4.849 4.350 -0.002 0.000 0.281 45 E C 0.474 176.852 176.600 -0.369 0.000 0.995 45 E CA -0.422 55.878 56.400 -0.166 0.000 0.808 45 E CB 1.799 31.414 29.700 -0.141 0.000 1.093 45 E HN 0.748 nan 8.360 nan 0.000 0.394 46 G N 2.696 111.074 108.800 -0.703 0.000 2.583 46 G HA2 0.365 4.324 3.960 -0.002 0.000 0.280 46 G HA3 0.365 4.324 3.960 -0.002 0.000 0.280 46 G C -2.362 172.142 174.900 -0.660 0.000 1.376 46 G CA -1.322 42.899 45.100 -1.465 0.000 1.043 46 G HN 0.338 nan 8.290 nan 0.000 0.538 47 P HA 0.141 nan 4.420 nan 0.000 0.263 47 P C -0.471 176.720 177.300 -0.182 0.000 1.195 47 P CA 0.004 62.956 63.100 -0.247 0.000 0.762 47 P CB 0.999 32.609 31.700 -0.151 0.000 0.799 48 V N 5.986 125.820 119.914 -0.133 0.000 2.318 48 V HA 0.272 4.391 4.120 -0.002 0.000 0.271 48 V C 0.445 176.499 176.094 -0.067 0.000 1.030 48 V CA -0.224 62.018 62.300 -0.097 0.000 0.844 48 V CB 0.321 32.087 31.823 -0.096 0.000 1.015 48 V HN 0.361 nan 8.190 nan 0.000 0.460 49 L N 4.278 125.469 121.223 -0.052 0.000 2.381 49 L HA 0.752 5.091 4.340 -0.002 0.000 0.274 49 L C 0.309 177.162 176.870 -0.028 0.000 0.988 49 L CA -0.784 54.036 54.840 -0.034 0.000 0.824 49 L CB 1.994 44.037 42.059 -0.026 0.000 1.263 49 L HN 0.595 nan 8.230 nan 0.000 0.410 50 A N 3.655 126.462 122.820 -0.021 0.000 2.350 50 A HA 0.515 4.834 4.320 -0.002 0.000 0.293 50 A C -0.033 177.550 177.584 -0.001 0.000 1.231 50 A CA -0.325 51.700 52.037 -0.020 0.000 0.883 50 A CB 0.199 19.191 19.000 -0.013 0.000 1.133 50 A HN 0.443 nan 8.150 nan 0.000 0.533 51 V N 5.381 125.289 119.914 -0.011 0.000 2.455 51 V HA 0.083 4.202 4.120 -0.002 0.000 0.273 51 V C 0.816 176.927 176.094 0.027 0.000 1.045 51 V CA -0.368 61.936 62.300 0.008 0.000 0.976 51 V CB 0.539 32.352 31.823 -0.017 0.000 0.993 51 V HN 0.929 nan 8.190 nan 0.000 0.475 52 H N 6.270 125.316 119.070 -0.041 0.000 2.582 52 H HA 0.444 5.000 4.556 -0.002 0.000 0.345 52 H C -0.855 174.446 175.328 -0.045 0.000 1.104 52 H CA -0.319 55.706 56.048 -0.039 0.000 1.390 52 H CB 1.356 31.102 29.762 -0.026 0.000 1.461 52 H HN 0.643 nan 8.280 nan 0.000 0.551 53 Q N 2.359 121.842 119.800 -0.528 0.000 2.421 53 Q HA 0.185 4.524 4.340 -0.002 0.000 0.280 53 Q C -0.075 175.649 176.000 -0.460 0.000 1.085 53 Q CA -0.942 54.652 55.803 -0.347 0.000 0.807 53 Q CB 2.241 30.862 28.738 -0.196 0.000 1.405 53 Q HN 0.859 nan 8.270 nan 0.000 0.419 54 S N 0.255 115.833 115.700 -0.204 0.000 2.553 54 S HA -0.063 4.406 4.470 -0.002 0.000 0.271 54 S C 0.472 175.001 174.600 -0.118 0.000 1.362 54 S CA 0.263 58.397 58.200 -0.111 0.000 1.010 54 S CB 0.465 63.649 63.200 -0.026 0.000 0.865 54 S HN 0.546 nan 8.310 nan 0.000 0.543 55 D N 0.728 121.091 120.400 -0.062 0.000 2.234 55 D HA -0.019 4.621 4.640 -0.002 0.000 0.205 55 D C 2.001 178.287 176.300 -0.024 0.000 0.962 55 D CA 1.189 55.163 54.000 -0.042 0.000 0.855 55 D CB -0.091 40.700 40.800 -0.016 0.000 0.951 55 D HN 0.843 nan 8.370 nan 0.000 0.500 56 E N 0.094 120.285 120.200 -0.015 0.000 2.112 56 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 56 E C 2.041 178.639 176.600 -0.002 0.000 0.979 56 E CA 0.306 56.704 56.400 -0.003 0.000 0.814 56 E CB -0.106 29.597 29.700 0.004 0.000 0.762 56 E HN 0.152 nan 8.360 nan 0.000 0.460 57 L N 1.359 122.574 121.223 -0.013 0.000 2.156 57 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 57 L C 2.109 178.976 176.870 -0.005 0.000 1.095 57 L CA 1.239 56.075 54.840 -0.007 0.000 0.770 57 L CB -0.159 41.888 42.059 -0.020 0.000 0.914 57 L HN 0.077 nan 8.230 nan 0.000 0.439 58 L N -0.768 120.440 121.223 -0.024 0.000 2.201 58 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 58 L C 1.959 178.835 176.870 0.010 0.000 1.105 58 L CA 1.460 56.292 54.840 -0.014 0.000 0.775 58 L CB -0.655 41.380 42.059 -0.040 0.000 0.913 58 L HN 0.411 nan 8.230 nan 0.000 0.440 59 N N -0.751 117.953 118.700 0.007 0.000 2.416 59 N HA -0.027 4.712 4.740 -0.002 0.000 0.177 59 N C 0.467 175.991 175.510 0.023 0.000 1.036 59 N CA 0.157 53.215 53.050 0.014 0.000 0.901 59 N CB 0.360 38.852 38.487 0.008 0.000 0.976 59 N HN 0.309 nan 8.380 nan 0.000 0.444 63 D N 0.955 121.437 120.400 0.136 0.000 2.221 63 D HA -0.082 4.558 4.640 -0.002 0.000 0.204 63 D C 1.150 177.485 176.300 0.058 0.000 0.982 63 D CA 1.334 55.378 54.000 0.073 0.000 0.857 63 D CB 0.049 40.875 40.800 0.045 0.000 0.934 63 D HN 0.532 nan 8.370 nan 0.000 0.475 64 W N 0.601 121.883 121.300 -0.031 0.000 2.407 64 W HA -0.109 4.551 4.660 -0.001 0.000 0.305 64 W C 2.659 179.117 176.519 -0.102 0.000 1.196 64 W CA 0.662 57.974 57.345 -0.056 0.000 1.311 64 W CB -0.784 28.648 29.460 -0.046 0.000 1.135 64 W HN 0.030 nan 8.180 nan 0.000 0.514 65 C N -0.392 118.989 119.300 0.135 0.000 2.440 65 C HA -0.189 4.270 4.460 -0.002 0.000 0.278 65 C C 2.394 177.337 174.990 -0.080 0.000 1.295 65 C CA 0.996 59.978 59.018 -0.060 0.000 1.738 65 C CB -1.469 26.326 27.740 0.093 0.000 1.987 65 C HN 0.428 nan 8.230 nan 0.000 0.492 66 Q N 1.696 121.519 119.800 0.039 0.000 2.170 66 Q HA -0.220 4.119 4.340 -0.002 0.000 0.203 66 Q C 2.122 178.108 176.000 -0.023 0.000 0.976 66 Q CA 1.238 57.067 55.803 0.043 0.000 0.858 66 Q CB -0.377 28.382 28.738 0.035 0.000 0.907 66 Q HN 0.722 nan 8.270 nan 0.000 0.433 67 K N 1.088 121.442 120.400 -0.077 0.000 2.026 67 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 67 K C 2.099 178.636 176.600 -0.105 0.000 1.048 67 K CA 1.882 58.102 56.287 -0.112 0.000 0.929 67 K CB -0.021 32.364 32.500 -0.193 0.000 0.713 67 K HN 0.271 nan 8.250 nan 0.000 0.439 68 T N -0.006 114.455 114.554 -0.155 0.000 2.737 68 T HA -0.120 4.229 4.350 -0.002 0.000 0.265 68 T C 1.746 176.386 174.700 -0.101 0.000 1.038 68 T CA 1.148 63.149 62.100 -0.165 0.000 1.144 68 T CB -0.608 68.109 68.868 -0.252 0.000 0.866 68 T HN 0.291 nan 8.240 nan 0.000 0.434 69 H N 0.726 119.801 119.070 0.009 0.000 2.456 69 H HA 0.122 4.677 4.556 -0.002 0.000 0.296 69 H C 2.699 178.026 175.328 -0.002 0.000 1.079 69 H CA 1.105 57.156 56.048 0.005 0.000 1.322 69 H CB -0.481 29.281 29.762 0.001 0.000 1.388 69 H HN 0.386 nan 8.280 nan 0.000 0.538 70 S N 0.326 116.078 115.700 0.087 0.000 2.362 70 S HA -0.113 4.356 4.470 -0.002 0.000 0.221 70 S C 2.091 176.697 174.600 0.010 0.000 1.032 70 S CA 1.111 59.334 58.200 0.038 0.000 0.973 70 S CB 0.119 63.324 63.200 0.008 0.000 0.849 70 S HN 0.720 nan 8.310 nan 0.000 0.465 71 E N 0.613 120.806 120.200 -0.012 0.000 2.152 71 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 71 E C 1.745 178.324 176.600 -0.035 0.000 0.983 71 E CA 1.142 57.520 56.400 -0.036 0.000 0.818 71 E CB -0.613 29.055 29.700 -0.054 0.000 0.758 71 E HN 0.604 nan 8.360 nan 0.000 0.467 72 N N 0.553 119.259 118.700 0.010 0.000 2.188 72 N HA -0.054 4.685 4.740 -0.002 0.000 0.184 72 N C 1.001 176.547 175.510 0.060 0.000 1.018 72 N CA 0.888 53.970 53.050 0.054 0.000 0.858 72 N CB 0.052 38.619 38.487 0.133 0.000 0.989 72 N HN 0.442 nan 8.380 nan 0.000 0.426 73 G N 0.538 109.372 108.800 0.057 0.000 2.163 73 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.213 73 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.213 73 G C 0.668 175.602 174.900 0.056 0.000 0.991 73 G CA 0.182 45.309 45.100 0.046 0.000 0.653 73 G HN 0.228 nan 8.290 nan 0.000 0.518 74 L N 0.670 121.936 121.223 0.073 0.000 2.042 74 L HA 0.153 4.492 4.340 -0.002 0.000 0.210 74 L C 2.554 179.424 176.870 0.001 0.000 1.076 74 L CA 2.717 57.576 54.840 0.032 0.000 0.749 74 L CB -0.407 41.657 42.059 0.009 0.000 0.893 74 L HN 0.420 nan 8.230 nan 0.000 0.432 75 I N -0.285 120.293 120.570 0.015 0.000 2.226 75 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 75 I C 2.534 178.649 176.117 -0.002 0.000 1.100 75 I CA 1.561 62.857 61.300 -0.007 0.000 1.374 75 I CB -0.592 37.415 38.000 0.011 0.000 1.057 75 I HN 0.415 nan 8.210 nan 0.000 0.413 76 E N 1.359 121.566 120.200 0.011 0.000 2.147 76 E HA -0.301 4.048 4.350 -0.002 0.000 0.199 76 E C 2.283 178.895 176.600 0.019 0.000 1.005 76 E CA 1.575 57.984 56.400 0.015 0.000 0.810 76 E CB 0.051 29.761 29.700 0.017 0.000 0.736 76 E HN 0.495 nan 8.360 nan 0.000 0.460 77 R N -0.207 120.302 120.500 0.016 0.000 2.127 77 R HA 0.053 4.392 4.340 -0.002 0.000 0.217 77 R C 2.545 178.859 176.300 0.023 0.000 1.074 77 R CA 1.024 57.134 56.100 0.017 0.000 0.991 77 R CB -0.140 30.166 30.300 0.009 0.000 0.895 77 R HN 0.261 nan 8.270 nan 0.000 0.450 78 I N 1.118 121.686 120.570 -0.002 0.000 2.252 78 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 78 I C 2.096 178.240 176.117 0.044 0.000 1.102 78 I CA 1.391 62.679 61.300 -0.020 0.000 1.385 78 I CB -0.201 37.740 38.000 -0.098 0.000 1.064 78 I HN 0.110 nan 8.210 nan 0.000 0.414 79 K N 0.688 121.110 120.400 0.037 0.000 2.296 79 K HA 0.059 4.378 4.320 -0.002 0.000 0.200 79 K C 1.737 178.428 176.600 0.152 0.000 1.048 79 K CA 0.929 57.276 56.287 0.099 0.000 0.966 79 K CB 0.111 32.630 32.500 0.032 0.000 0.754 79 K HN 0.264 nan 8.250 nan 0.000 0.466 80 A N 0.687 123.565 122.820 0.096 0.000 2.348 80 A HA 0.079 4.398 4.320 -0.002 0.000 0.224 80 A C 0.698 178.316 177.584 0.058 0.000 1.227 80 A CA -0.144 51.932 52.037 0.065 0.000 0.885 80 A CB 0.270 19.291 19.000 0.035 0.000 0.933 80 A HN 0.097 nan 8.150 nan 0.000 0.506 81 S N 0.183 115.947 115.700 0.107 0.000 2.580 81 S HA 0.286 4.755 4.470 -0.002 0.000 0.274 81 S C 0.821 175.410 174.600 -0.018 0.000 1.329 81 S CA -0.321 57.923 58.200 0.072 0.000 1.036 81 S CB 0.425 63.699 63.200 0.122 0.000 0.919 81 S HN 0.348 nan 8.310 nan 0.000 0.515 82 K N 3.262 123.638 120.400 -0.040 0.000 2.374 82 K HA 0.261 4.580 4.320 -0.002 0.000 0.202 82 K C -0.010 176.556 176.600 -0.057 0.000 1.040 82 K CA -0.023 56.206 56.287 -0.096 0.000 1.085 82 K CB 0.021 32.479 32.500 -0.070 0.000 0.873 82 K HN 0.531 nan 8.250 nan 0.000 0.539 83 L N 3.054 124.272 121.223 -0.008 0.000 2.416 83 L HA 0.072 4.411 4.340 -0.002 0.000 0.272 83 L C 1.061 177.945 176.870 0.023 0.000 1.161 83 L CA -0.061 54.784 54.840 0.008 0.000 0.845 83 L CB 0.585 42.653 42.059 0.015 0.000 1.119 83 L HN 0.135 nan 8.230 nan 0.000 0.464 84 T N -1.330 113.235 114.554 0.019 0.000 2.824 84 T HA 0.185 4.534 4.350 -0.002 0.000 0.277 84 T C 0.882 175.602 174.700 0.033 0.000 0.975 84 T CA -0.700 61.418 62.100 0.029 0.000 0.966 84 T CB 1.406 70.289 68.868 0.025 0.000 1.054 84 T HN 0.573 nan 8.240 nan 0.000 0.533 85 E N -0.213 120.010 120.200 0.038 0.000 2.051 85 E HA -0.057 4.292 4.350 -0.002 0.000 0.192 85 E C 2.343 178.980 176.600 0.061 0.000 0.991 85 E CA 0.901 57.330 56.400 0.050 0.000 0.799 85 E CB -0.145 29.596 29.700 0.067 0.000 0.748 85 E HN 0.590 nan 8.360 nan 0.000 0.449 86 R N 0.556 121.092 120.500 0.061 0.000 2.091 86 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 86 R C 2.019 178.345 176.300 0.043 0.000 1.136 86 R CA 1.611 57.745 56.100 0.056 0.000 0.959 86 R CB -0.667 29.663 30.300 0.050 0.000 0.856 86 R HN 0.209 nan 8.270 nan 0.000 0.437 87 A N 0.135 122.975 122.820 0.034 0.000 1.883 87 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 87 A C 2.377 179.977 177.584 0.028 0.000 1.186 87 A CA 2.006 54.059 52.037 0.027 0.000 0.624 87 A CB -1.207 17.804 19.000 0.018 0.000 0.822 87 A HN 0.489 nan 8.150 nan 0.000 0.444 88 A N -0.426 122.412 122.820 0.029 0.000 1.865 88 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 88 A C 2.109 179.714 177.584 0.035 0.000 1.191 88 A CA 1.983 54.036 52.037 0.026 0.000 0.623 88 A CB -0.655 18.361 19.000 0.027 0.000 0.826 88 A HN 0.694 nan 8.150 nan 0.000 0.444 89 E N -0.726 119.502 120.200 0.048 0.000 2.031 89 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 89 E C 1.932 178.555 176.600 0.038 0.000 0.994 89 E CA 1.242 57.675 56.400 0.054 0.000 0.800 89 E CB -0.204 29.539 29.700 0.072 0.000 0.752 89 E HN 0.323 nan 8.360 nan 0.000 0.447 90 L N 1.525 122.771 121.223 0.038 0.000 2.043 90 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 90 L C 2.527 179.419 176.870 0.036 0.000 1.075 90 L CA 1.808 56.667 54.840 0.032 0.000 0.752 90 L CB -1.217 40.862 42.059 0.033 0.000 0.891 90 L HN 0.319 nan 8.230 nan 0.000 0.432 91 Q N -1.675 118.148 119.800 0.039 0.000 2.167 91 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 91 Q C 1.839 177.884 176.000 0.075 0.000 0.970 91 Q CA 1.854 57.686 55.803 0.049 0.000 0.855 91 Q CB 0.201 28.956 28.738 0.030 0.000 0.911 91 Q HN 0.496 nan 8.270 nan 0.000 0.438 92 T N 0.782 115.372 114.554 0.059 0.000 2.809 92 T HA -0.020 4.329 4.350 -0.002 0.000 0.260 92 T C 1.797 176.558 174.700 0.102 0.000 1.039 92 T CA 0.484 62.643 62.100 0.097 0.000 1.141 92 T CB -0.133 68.770 68.868 0.059 0.000 0.869 92 T HN 0.204 nan 8.240 nan 0.000 0.437 93 L N 1.209 122.416 121.223 -0.027 0.000 1.978 93 L HA -0.248 4.091 4.340 -0.002 0.000 0.218 93 L C 2.536 179.339 176.870 -0.111 0.000 1.075 93 L CA 1.628 56.361 54.840 -0.178 0.000 0.767 93 L CB -0.710 41.278 42.059 -0.118 0.000 0.890 93 L HN 0.213 nan 8.230 nan 0.000 0.434 94 D N -0.534 119.872 120.400 0.011 0.000 2.154 94 D HA -0.274 4.365 4.640 -0.002 0.000 0.190 94 D C 1.812 178.174 176.300 0.102 0.000 1.003 94 D CA 1.614 55.648 54.000 0.055 0.000 0.849 94 D CB -0.351 40.499 40.800 0.084 0.000 0.942 94 D HN 0.296 nan 8.370 nan 0.000 0.446 95 F N 1.102 121.072 119.950 0.033 0.000 2.069 95 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 95 F C 2.175 178.084 175.800 0.181 0.000 1.113 95 F CA 1.301 59.374 58.000 0.121 0.000 1.214 95 F CB -0.535 38.517 39.000 0.088 0.000 0.978 95 F HN -0.071 nan 8.300 nan 0.000 0.474 96 L N 0.277 121.369 121.223 -0.218 0.000 2.017 96 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 96 L C 2.531 179.292 176.870 -0.182 0.000 1.073 96 L CA 1.692 56.300 54.840 -0.387 0.000 0.745 96 L CB -0.822 40.968 42.059 -0.448 0.000 0.894 96 L HN 0.120 nan 8.230 nan 0.000 0.432 97 K N 0.429 120.749 120.400 -0.134 0.000 2.189 97 K HA -0.222 4.098 4.320 -0.002 0.000 0.207 97 K C 1.715 178.425 176.600 0.184 0.000 1.046 97 K CA 1.495 57.850 56.287 0.115 0.000 0.928 97 K CB -0.038 32.498 32.500 0.060 0.000 0.720 97 K HN 0.369 nan 8.250 nan 0.000 0.458 98 K N -1.762 118.648 120.400 0.016 0.000 2.487 98 K HA -0.074 4.245 4.320 -0.002 0.000 0.192 98 K C 0.773 177.310 176.600 -0.106 0.000 1.027 98 K CA 0.614 56.850 56.287 -0.085 0.000 1.054 98 K CB 0.254 32.597 32.500 -0.262 0.000 0.824 98 K HN 0.303 nan 8.250 nan 0.000 0.510 99 W N 0.053 121.435 121.300 0.137 0.000 2.977 99 W HA 0.104 4.763 4.660 -0.002 0.000 0.236 99 W C -0.249 176.006 176.519 -0.441 0.000 1.053 99 W CA -0.402 56.895 57.345 -0.081 0.000 1.375 99 W CB 1.140 30.416 29.460 -0.307 0.000 0.814 99 W HN -0.329 nan 8.180 nan 0.000 0.713 100 V N 1.282 120.994 119.914 -0.337 0.000 2.851 100 V HA 0.406 4.525 4.120 -0.002 0.000 0.307 100 V C -2.424 173.422 176.094 -0.414 0.000 1.129 100 V CA -2.389 59.584 62.300 -0.544 0.000 0.932 100 V CB 1.920 33.652 31.823 -0.152 0.000 1.024 100 V HN -0.309 nan 8.190 nan 0.000 0.426 101 P HA 0.126 nan 4.420 nan 0.000 0.275 101 P C -0.457 176.627 177.300 -0.361 0.000 1.227 101 P CA -0.356 62.677 63.100 -0.112 0.000 0.781 101 P CB 0.802 32.496 31.700 -0.011 0.000 0.906 102 K N 1.965 121.961 120.400 -0.674 0.000 2.543 102 K HA -0.054 4.265 4.320 -0.002 0.000 0.279 102 K C 1.276 177.547 176.600 -0.549 0.000 1.001 102 K CA 1.608 57.155 56.287 -1.232 0.000 1.088 102 K CB -0.831 31.234 32.500 -0.726 0.000 0.863 102 K HN 0.858 nan 8.250 nan 0.000 0.488 103 G N 2.596 111.120 108.800 -0.460 0.000 2.179 103 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 103 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 103 G C 0.778 175.658 174.900 -0.034 0.000 0.977 103 G CA 0.861 45.869 45.100 -0.154 0.000 0.641 103 G HN 0.809 nan 8.290 nan 0.000 0.533 104 A N -0.311 122.443 122.820 -0.110 0.000 1.924 104 A HA 0.651 4.970 4.320 -0.002 0.000 0.211 104 A C 1.624 179.186 177.584 -0.037 0.000 1.198 104 A CA 1.897 53.902 52.037 -0.054 0.000 0.657 104 A CB -0.153 18.785 19.000 -0.103 0.000 0.852 104 A HN 1.657 nan 8.150 nan 0.000 0.454 105 S N 1.076 116.767 115.700 -0.014 0.000 2.562 105 S HA 0.493 4.962 4.470 -0.002 0.000 0.275 105 S C -2.564 172.112 174.600 0.126 0.000 1.281 105 S CA -1.766 56.444 58.200 0.017 0.000 1.045 105 S CB 0.989 64.209 63.200 0.033 0.000 0.962 105 S HN 0.243 nan 8.310 nan 0.000 0.503 106 P HA 0.237 nan 4.420 nan 0.000 0.275 106 P C -0.375 176.898 177.300 -0.046 0.000 1.266 106 P CA -0.636 62.470 63.100 0.011 0.000 0.793 106 P CB 0.484 32.122 31.700 -0.103 0.000 1.074 107 I N 0.674 121.061 120.570 -0.306 0.000 2.371 107 I HA 0.164 4.333 4.170 -0.002 0.000 0.290 107 I C -0.726 175.096 176.117 -0.491 0.000 1.028 107 I CA -0.302 60.599 61.300 -0.665 0.000 1.345 107 I CB 0.053 37.344 38.000 -1.182 0.000 1.407 107 I HN 0.274 nan 8.210 nan 0.000 0.501 108 C N 6.245 125.242 119.300 -0.505 0.000 2.455 108 C HA 0.989 5.449 4.460 -0.002 0.000 0.320 108 C C 0.503 175.230 174.990 -0.439 0.000 1.226 108 C CA -0.155 58.416 59.018 -0.746 0.000 1.569 108 C CB 0.097 26.840 27.740 -1.663 0.000 2.200 108 C HN 1.076 nan 8.230 nan 0.000 0.491 109 G N 3.155 111.841 108.800 -0.191 0.000 2.356 109 G HA2 0.180 4.139 3.960 -0.002 0.000 0.266 109 G HA3 0.180 4.139 3.960 -0.002 0.000 0.266 109 G C -1.954 173.065 174.900 0.198 0.000 1.312 109 G CA -0.867 44.405 45.100 0.286 0.000 0.922 109 G HN 0.614 nan 8.290 nan 0.000 0.480 110 N N 0.614 119.423 118.700 0.181 0.000 2.425 110 N HA 0.546 5.285 4.740 -0.002 0.000 0.268 110 N C 0.292 175.854 175.510 0.088 0.000 0.991 110 N CA 0.539 53.672 53.050 0.139 0.000 0.931 110 N CB 1.549 40.119 38.487 0.139 0.000 1.130 110 N HN 0.799 nan 8.380 nan 0.000 0.493 111 S N 0.822 116.568 115.700 0.077 0.000 3.641 111 S HA -0.152 4.317 4.470 -0.002 0.000 0.346 111 S C 0.921 175.557 174.600 0.060 0.000 1.074 111 S CA 0.332 58.571 58.200 0.065 0.000 1.026 111 S CB -1.337 61.896 63.200 0.054 0.000 0.908 111 S HN 0.610 nan 8.310 nan 0.000 0.479 112 I N -1.049 119.547 120.570 0.042 0.000 3.444 112 I HA 0.276 4.445 4.170 -0.002 0.000 0.287 112 I C 2.035 178.149 176.117 -0.005 0.000 1.302 112 I CA 0.791 62.077 61.300 -0.023 0.000 1.368 112 I CB -1.226 36.691 38.000 -0.138 0.000 1.048 112 I HN 0.355 nan 8.210 nan 0.000 0.487 113 A N 0.925 123.828 122.820 0.138 0.000 1.908 113 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 113 A C 2.352 180.028 177.584 0.152 0.000 1.181 113 A CA 2.027 54.205 52.037 0.235 0.000 0.627 113 A CB -0.720 18.407 19.000 0.212 0.000 0.818 113 A HN 0.494 nan 8.150 nan 0.000 0.445 114 Q N 0.575 120.450 119.800 0.124 0.000 2.077 114 Q HA -0.236 4.103 4.340 -0.002 0.000 0.206 114 Q C 1.323 177.430 176.000 0.179 0.000 0.989 114 Q CA 2.610 58.505 55.803 0.154 0.000 0.853 114 Q CB -0.569 28.226 28.738 0.095 0.000 0.907 114 Q HN 0.697 nan 8.270 nan 0.000 0.418 115 D N -0.364 120.083 120.400 0.078 0.000 2.097 115 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 115 D C 1.615 178.006 176.300 0.151 0.000 0.989 115 D CA 1.535 55.575 54.000 0.067 0.000 0.827 115 D CB -0.222 40.578 40.800 -0.001 0.000 0.966 115 D HN 0.164 nan 8.370 nan 0.000 0.456 116 K N 0.989 121.431 120.400 0.071 0.000 2.147 116 K HA -0.043 4.276 4.320 -0.002 0.000 0.205 116 K C 1.847 178.523 176.600 0.128 0.000 1.049 116 K CA 0.949 57.266 56.287 0.050 0.000 0.936 116 K CB 0.002 32.463 32.500 -0.065 0.000 0.722 116 K HN -0.023 nan 8.250 nan 0.000 0.446 117 R N -1.086 119.519 120.500 0.174 0.000 2.103 117 R HA -0.143 4.196 4.340 -0.002 0.000 0.242 117 R C 2.043 178.377 176.300 0.055 0.000 1.142 117 R CA 1.979 58.142 56.100 0.104 0.000 0.960 117 R CB -0.366 30.003 30.300 0.115 0.000 0.858 117 R HN 0.216 nan 8.270 nan 0.000 0.439 118 F N 0.369 120.359 119.950 0.067 0.000 2.187 118 F HA -0.061 4.466 4.527 -0.001 0.000 0.295 118 F C 2.221 178.105 175.800 0.140 0.000 1.091 118 F CA 0.816 58.898 58.000 0.137 0.000 1.308 118 F CB -0.482 38.633 39.000 0.192 0.000 1.030 118 F HN -0.073 nan 8.300 nan 0.000 0.487 119 L N -0.446 120.955 121.223 0.296 0.000 1.978 119 L HA -0.285 4.054 4.340 -0.002 0.000 0.218 119 L C 2.411 179.364 176.870 0.138 0.000 1.075 119 L CA 1.225 56.196 54.840 0.217 0.000 0.767 119 L CB -1.094 41.087 42.059 0.203 0.000 0.890 119 L HN -0.042 nan 8.230 nan 0.000 0.434 120 V N 0.078 120.047 119.914 0.091 0.000 2.546 120 V HA -0.330 3.789 4.120 -0.002 0.000 0.254 120 V C 2.469 178.534 176.094 -0.048 0.000 1.076 120 V CA 2.332 64.651 62.300 0.032 0.000 1.087 120 V CB -0.605 31.226 31.823 0.013 0.000 0.674 120 V HN 0.523 nan 8.190 nan 0.000 0.470 121 K N -1.712 118.602 120.400 -0.144 0.000 2.244 121 K HA 0.043 4.362 4.320 -0.002 0.000 0.200 121 K C 0.684 177.064 176.600 -0.367 0.000 1.052 121 K CA 0.191 56.262 56.287 -0.361 0.000 0.980 121 K CB 0.120 32.210 32.500 -0.684 0.000 0.838 121 K HN 0.436 nan 8.250 nan 0.000 0.481 125 D N 0.798 121.259 120.400 0.103 0.000 2.144 125 D HA -0.033 4.606 4.640 -0.002 0.000 0.200 125 D C 1.949 178.331 176.300 0.136 0.000 0.978 125 D CA 0.707 54.771 54.000 0.107 0.000 0.833 125 D CB 0.246 41.099 40.800 0.089 0.000 0.961 125 D HN 0.197 nan 8.370 nan 0.000 0.470 126 L N 0.840 122.139 121.223 0.128 0.000 2.046 126 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 126 L C 2.273 179.287 176.870 0.240 0.000 1.077 126 L CA 1.338 56.257 54.840 0.131 0.000 0.747 126 L CB -0.284 41.859 42.059 0.141 0.000 0.896 126 L HN -0.045 nan 8.230 nan 0.000 0.432 127 A N -0.616 122.367 122.820 0.273 0.000 2.019 127 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 127 A C 1.677 179.452 177.584 0.318 0.000 1.164 127 A CA 1.834 54.077 52.037 0.343 0.000 0.644 127 A CB -0.411 18.711 19.000 0.203 0.000 0.805 127 A HN 0.468 nan 8.150 nan 0.000 0.449 128 D N -2.151 118.376 120.400 0.211 0.000 2.289 128 D HA -0.039 4.600 4.640 -0.002 0.000 0.207 128 D C 1.332 177.703 176.300 0.119 0.000 0.966 128 D CA 0.631 54.720 54.000 0.147 0.000 0.868 128 D CB -0.350 40.512 40.800 0.104 0.000 0.943 128 D HN 0.587 nan 8.370 nan 0.000 0.514 129 Y N -0.002 120.281 120.300 -0.029 0.000 2.497 129 Y HA 0.011 4.560 4.550 -0.001 0.000 0.292 129 Y C 0.082 175.846 175.900 -0.226 0.000 1.137 129 Y CA 0.430 58.429 58.100 -0.167 0.000 1.285 129 Y CB -0.154 38.126 38.460 -0.300 0.000 0.991 129 Y HN -0.212 nan 8.280 nan 0.000 0.556 130 F N 0.242 120.251 119.950 0.100 0.000 2.394 130 F HA 0.171 4.697 4.527 -0.002 0.000 0.340 130 F C 0.974 176.780 175.800 0.011 0.000 1.105 130 F CA -0.788 57.241 58.000 0.048 0.000 1.124 130 F CB 0.239 39.262 39.000 0.039 0.000 1.145 130 F HN -0.057 nan 8.300 nan 0.000 0.505 131 H N 2.927 122.070 119.070 0.120 0.000 3.044 131 H HA -0.156 4.399 4.556 -0.002 0.000 0.356 131 H C 0.669 176.026 175.328 0.049 0.000 1.134 131 H CA 0.779 56.834 56.048 0.012 0.000 1.387 131 H CB 0.680 30.375 29.762 -0.112 0.000 1.325 131 H HN 0.811 nan 8.280 nan 0.000 0.609 132 Y N 1.513 121.612 120.300 -0.334 0.000 2.439 132 Y HA 0.140 4.690 4.550 -0.001 0.000 0.292 132 Y C 0.918 176.948 175.900 0.217 0.000 1.130 132 Y CA -0.044 58.045 58.100 -0.018 0.000 1.254 132 Y CB -0.124 38.276 38.460 -0.101 0.000 1.000 132 Y HN 0.203 nan 8.280 nan 0.000 0.554 133 R N 1.680 122.231 120.500 0.084 0.000 2.594 133 R HA 0.179 4.518 4.340 -0.002 0.000 0.272 133 R C -0.670 175.755 176.300 0.208 0.000 1.074 133 R CA -0.285 55.901 56.100 0.144 0.000 1.105 133 R CB 0.289 30.549 30.300 -0.066 0.000 1.008 133 R HN 0.430 nan 8.270 nan 0.000 0.472 134 H N 1.669 120.713 119.070 -0.044 0.000 2.463 134 H HA 0.212 4.768 4.556 -0.001 0.000 0.332 134 H C -0.545 174.714 175.328 -0.116 0.000 1.127 134 H CA -0.896 55.095 56.048 -0.095 0.000 1.238 134 H CB 1.966 31.687 29.762 -0.068 0.000 1.478 134 H HN 0.049 nan 8.280 nan 0.000 0.499 135 L N 3.773 124.945 121.223 -0.085 0.000 2.387 135 L HA 0.212 4.551 4.340 -0.002 0.000 0.259 135 L C -0.640 176.165 176.870 -0.108 0.000 1.050 135 L CA -0.610 54.158 54.840 -0.119 0.000 0.922 135 L CB 0.243 42.172 42.059 -0.217 0.000 1.280 135 L HN 0.554 nan 8.230 nan 0.000 0.449 136 D N 2.909 123.305 120.400 -0.005 0.000 2.411 136 D HA 0.108 4.747 4.640 -0.002 0.000 0.225 136 D C 1.249 177.596 176.300 0.078 0.000 1.156 136 D CA -0.066 53.957 54.000 0.038 0.000 0.874 136 D CB 1.463 42.299 40.800 0.061 0.000 1.034 136 D HN 0.380 nan 8.370 nan 0.000 0.502 137 V N 3.206 123.206 119.914 0.144 0.000 2.469 137 V HA -0.228 3.891 4.120 -0.002 0.000 0.251 137 V C 2.265 178.486 176.094 0.212 0.000 1.064 137 V CA 1.575 64.020 62.300 0.243 0.000 1.066 137 V CB -0.381 31.645 31.823 0.338 0.000 0.667 137 V HN 0.483 nan 8.190 nan 0.000 0.461 138 S N -0.810 114.977 115.700 0.144 0.000 2.481 138 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 138 S C 2.021 176.636 174.600 0.024 0.000 0.996 138 S CA 1.322 59.582 58.200 0.100 0.000 0.942 138 S CB -0.290 62.958 63.200 0.079 0.000 0.768 138 S HN 0.666 nan 8.310 nan 0.000 0.520 139 T N 2.809 117.371 114.554 0.014 0.000 2.720 139 T HA -0.022 4.327 4.350 -0.002 0.000 0.268 139 T C 1.613 176.252 174.700 -0.100 0.000 1.037 139 T CA 1.096 63.172 62.100 -0.041 0.000 1.144 139 T CB -0.336 68.515 68.868 -0.028 0.000 0.864 139 T HN 0.305 nan 8.240 nan 0.000 0.444 140 L N 0.442 121.603 121.223 -0.103 0.000 2.109 140 L HA 0.021 4.360 4.340 -0.002 0.000 0.207 140 L C 2.514 179.144 176.870 -0.400 0.000 1.086 140 L CA 1.126 55.820 54.840 -0.243 0.000 0.760 140 L CB -0.390 41.497 42.059 -0.286 0.000 0.910 140 L HN 0.167 nan 8.230 nan 0.000 0.437 141 K N 0.208 120.418 120.400 -0.318 0.000 2.026 141 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 141 K C 2.077 178.576 176.600 -0.169 0.000 1.048 141 K CA 1.347 57.523 56.287 -0.185 0.000 0.929 141 K CB 0.027 32.566 32.500 0.064 0.000 0.713 141 K HN 0.106 nan 8.250 nan 0.000 0.439 142 E N 0.700 120.815 120.200 -0.142 0.000 2.118 142 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 142 E C 2.080 178.522 176.600 -0.263 0.000 0.992 142 E CA 1.184 57.489 56.400 -0.159 0.000 0.804 142 E CB -0.134 29.487 29.700 -0.132 0.000 0.741 142 E HN 0.416 nan 8.360 nan 0.000 0.458 143 L N 0.001 121.027 121.223 -0.328 0.000 2.095 143 L HA -0.054 4.285 4.340 -0.002 0.000 0.204 143 L C 2.507 179.142 176.870 -0.392 0.000 1.080 143 L CA 0.885 55.384 54.840 -0.569 0.000 0.759 143 L CB -0.403 41.324 42.059 -0.553 0.000 0.914 143 L HN 0.037 nan 8.230 nan 0.000 0.439 144 A N 0.233 122.848 122.820 -0.340 0.000 1.877 144 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 144 A C 2.497 179.888 177.584 -0.321 0.000 1.186 144 A CA 1.641 53.269 52.037 -0.682 0.000 0.620 144 A CB -0.857 17.602 19.000 -0.901 0.000 0.822 144 A HN 0.371 nan 8.150 nan 0.000 0.443 145 A N -0.677 122.009 122.820 -0.223 0.000 2.084 145 A HA -0.204 4.115 4.320 -0.002 0.000 0.221 145 A C 2.199 179.732 177.584 -0.086 0.000 1.161 145 A CA 1.845 53.809 52.037 -0.122 0.000 0.653 145 A CB -0.383 18.562 19.000 -0.092 0.000 0.802 145 A HN 0.599 nan 8.150 nan 0.000 0.457 146 R N -3.119 117.309 120.500 -0.120 0.000 2.250 146 R HA 0.056 4.395 4.340 -0.002 0.000 0.194 146 R C 0.925 177.366 176.300 0.235 0.000 0.927 146 R CA 0.472 56.571 56.100 -0.003 0.000 1.052 146 R CB 0.148 30.392 30.300 -0.095 0.000 1.055 146 R HN 0.681 nan 8.270 nan 0.000 0.537 147 W N 0.274 121.587 121.300 0.020 0.000 2.871 147 W HA 0.368 5.027 4.660 -0.002 0.000 0.340 147 W C 0.385 176.915 176.519 0.019 0.000 1.058 147 W CA -0.452 56.931 57.345 0.064 0.000 1.633 147 W CB 0.529 30.093 29.460 0.175 0.000 1.067 147 W HN -0.163 nan 8.180 nan 0.000 0.554 148 K N 0.899 121.339 120.400 0.067 0.000 3.302 148 K HA 0.084 4.403 4.320 -0.002 0.000 0.186 148 K C -2.290 174.235 176.600 -0.126 0.000 1.232 148 K CA -0.368 55.898 56.287 -0.036 0.000 0.756 148 K CB 0.754 33.214 32.500 -0.067 0.000 1.076 148 K HN -0.336 nan 8.250 nan 0.000 0.544 149 P HA -0.130 nan 4.420 nan 0.000 0.222 149 P C 0.336 177.622 177.300 -0.024 0.000 1.147 149 P CA 1.086 64.154 63.100 -0.052 0.000 0.790 149 P CB 0.325 32.015 31.700 -0.017 0.000 0.780 150 E N 0.702 120.896 120.200 -0.009 0.000 2.171 150 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 150 E C 2.009 178.621 176.600 0.020 0.000 0.997 150 E CA 1.171 57.577 56.400 0.009 0.000 0.810 150 E CB -1.280 28.431 29.700 0.018 0.000 0.738 150 E HN 0.442 nan 8.360 nan 0.000 0.467 151 I N -1.794 118.782 120.570 0.011 0.000 3.001 151 I HA -0.051 4.118 4.170 -0.002 0.000 0.268 151 I C 1.545 177.762 176.117 0.167 0.000 1.267 151 I CA 0.895 62.238 61.300 0.071 0.000 1.472 151 I CB 0.004 38.030 38.000 0.043 0.000 1.089 151 I HN 0.023 nan 8.210 nan 0.000 0.468 152 L N 1.029 122.301 121.223 0.082 0.000 2.446 152 L HA 0.087 4.426 4.340 -0.002 0.000 0.219 152 L C 1.804 178.703 176.870 0.048 0.000 1.116 152 L CA 0.575 55.468 54.840 0.088 0.000 0.844 152 L CB -0.256 41.829 42.059 0.043 0.000 0.970 152 L HN 0.340 nan 8.230 nan 0.000 0.457 153 E N -0.026 120.195 120.200 0.034 0.000 2.494 153 E HA 0.018 4.367 4.350 -0.002 0.000 0.193 153 E C 1.371 177.977 176.600 0.009 0.000 1.074 153 E CA 0.373 56.781 56.400 0.013 0.000 0.867 153 E CB 0.169 29.875 29.700 0.011 0.000 0.924 153 E HN 0.378 nan 8.360 nan 0.000 0.502 154 G N 0.798 109.616 108.800 0.030 0.000 3.979 154 G HA2 0.171 4.130 3.960 -0.002 0.000 0.287 154 G HA3 0.171 4.130 3.960 -0.002 0.000 0.287 154 G C -0.701 174.183 174.900 -0.027 0.000 1.011 154 G CA -0.317 44.804 45.100 0.035 0.000 0.818 154 G HN 0.156 nan 8.290 nan 0.000 0.470 155 F N 1.132 120.886 119.950 -0.326 0.000 2.941 155 F HA 0.590 5.116 4.527 -0.002 0.000 0.359 155 F C -1.383 174.236 175.800 -0.301 0.000 1.231 155 F CA -0.872 56.807 58.000 -0.535 0.000 1.089 155 F CB 1.551 39.820 39.000 -1.219 0.000 1.407 155 F HN -0.269 nan 8.300 nan 0.000 0.538 156 K N 6.540 126.541 120.400 -0.666 0.000 2.705 156 K HA 0.191 4.510 4.320 -0.002 0.000 0.238 156 K C -0.572 175.695 176.600 -0.554 0.000 0.996 156 K CA -0.545 55.435 56.287 -0.512 0.000 1.007 156 K CB 1.753 34.113 32.500 -0.233 0.000 1.206 156 K HN 0.834 nan 8.250 nan 0.000 0.488 157 K N 1.371 121.341 120.400 -0.715 0.000 2.159 157 K HA 0.137 4.456 4.320 -0.002 0.000 0.242 157 K C 0.334 176.782 176.600 -0.254 0.000 1.043 157 K CA -0.096 55.883 56.287 -0.513 0.000 0.856 157 K CB 0.536 32.791 32.500 -0.409 0.000 1.072 157 K HN 0.371 nan 8.250 nan 0.000 0.514 158 E N 0.153 120.250 120.200 -0.173 0.000 2.392 158 E HA 0.247 4.596 4.350 -0.002 0.000 0.269 158 E C -0.811 175.753 176.600 -0.060 0.000 0.924 158 E CA -0.922 55.417 56.400 -0.103 0.000 0.784 158 E CB 0.964 30.610 29.700 -0.090 0.000 1.292 158 E HN 0.637 nan 8.360 nan 0.000 0.447 159 N N -0.287 118.394 118.700 -0.032 0.000 2.383 159 N HA 0.365 5.104 4.740 -0.002 0.000 0.288 159 N C -0.711 174.806 175.510 0.011 0.000 1.320 159 N CA 0.414 53.462 53.050 -0.004 0.000 0.941 159 N CB 0.472 38.965 38.487 0.010 0.000 1.078 159 N HN 0.633 nan 8.380 nan 0.000 0.509 160 T N -1.160 113.424 114.554 0.051 0.000 3.137 160 T HA -0.049 4.301 4.350 -0.002 0.000 0.396 160 T C 0.071 174.855 174.700 0.139 0.000 1.675 160 T CA -0.619 61.555 62.100 0.124 0.000 0.999 160 T CB -0.602 68.308 68.868 0.069 0.000 1.779 160 T HN 0.708 nan 8.240 nan 0.000 0.485 161 H N 2.060 121.125 119.070 -0.007 0.000 2.562 161 H HA 0.227 4.782 4.556 -0.002 0.000 0.272 161 H C 0.410 175.737 175.328 -0.003 0.000 1.019 161 H CA -0.020 56.030 56.048 0.003 0.000 1.160 161 H CB -0.163 29.600 29.762 0.002 0.000 1.334 161 H HN 0.427 nan 8.280 nan 0.000 0.611 162 L N 1.380 122.395 121.223 -0.348 0.000 2.287 162 L HA 0.391 4.730 4.340 -0.002 0.000 0.280 162 L C 1.398 178.187 176.870 -0.136 0.000 1.055 162 L CA -0.308 54.353 54.840 -0.297 0.000 0.863 162 L CB 1.265 43.116 42.059 -0.347 0.000 1.245 162 L HN 0.140 nan 8.230 nan 0.000 0.432 163 A N 3.880 126.641 122.820 -0.098 0.000 1.940 163 A HA -0.209 4.110 4.320 -0.002 0.000 0.221 163 A C 1.982 179.528 177.584 -0.064 0.000 1.190 163 A CA 1.821 53.823 52.037 -0.059 0.000 0.647 163 A CB -0.390 18.579 19.000 -0.052 0.000 0.821 163 A HN 0.760 nan 8.150 nan 0.000 0.457 164 L N -0.874 120.295 121.223 -0.089 0.000 2.291 164 L HA -0.123 4.217 4.340 -0.002 0.000 0.214 164 L C 1.613 178.428 176.870 -0.091 0.000 1.120 164 L CA 0.966 55.751 54.840 -0.091 0.000 0.799 164 L CB -0.396 41.600 42.059 -0.104 0.000 0.925 164 L HN 0.309 nan 8.230 nan 0.000 0.446 165 D N -0.470 119.878 120.400 -0.088 0.000 2.213 165 D HA -0.126 4.513 4.640 -0.002 0.000 0.205 165 D C 1.642 177.905 176.300 -0.062 0.000 0.961 165 D CA 0.770 54.724 54.000 -0.077 0.000 0.853 165 D CB 0.043 40.800 40.800 -0.072 0.000 0.967 165 D HN 0.192 nan 8.370 nan 0.000 0.496 166 D N 0.455 120.826 120.400 -0.048 0.000 2.097 166 D HA -0.058 4.581 4.640 -0.002 0.000 0.195 166 D C 2.151 178.436 176.300 -0.026 0.000 0.989 166 D CA 0.481 54.467 54.000 -0.024 0.000 0.827 166 D CB -0.136 40.662 40.800 -0.003 0.000 0.966 166 D HN 0.164 nan 8.370 nan 0.000 0.456 167 I N 0.266 120.814 120.570 -0.036 0.000 2.286 167 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 167 I C 2.337 178.350 176.117 -0.175 0.000 1.115 167 I CA 0.962 62.230 61.300 -0.052 0.000 1.392 167 I CB -0.073 37.911 38.000 -0.026 0.000 1.065 167 I HN -0.109 nan 8.210 nan 0.000 0.418 168 R N 0.309 120.716 120.500 -0.155 0.000 2.152 168 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 168 R C 2.024 178.232 176.300 -0.154 0.000 1.117 168 R CA 0.939 56.925 56.100 -0.190 0.000 0.981 168 R CB -0.084 30.136 30.300 -0.134 0.000 0.870 168 R HN 0.382 nan 8.270 nan 0.000 0.451 169 E N -0.372 119.776 120.200 -0.086 0.000 2.170 169 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 169 E C 1.907 178.527 176.600 0.033 0.000 0.981 169 E CA 0.701 57.097 56.400 -0.007 0.000 0.830 169 E CB 0.141 29.837 29.700 -0.007 0.000 0.775 169 E HN 0.183 nan 8.360 nan 0.000 0.470 170 S N 1.326 117.015 115.700 -0.019 0.000 2.383 170 S HA -0.106 4.363 4.470 -0.002 0.000 0.229 170 S C 2.129 176.648 174.600 -0.135 0.000 1.030 170 S CA 0.845 59.061 58.200 0.026 0.000 1.002 170 S CB -0.144 63.138 63.200 0.136 0.000 0.829 170 S HN 0.187 nan 8.310 nan 0.000 0.467 171 I N 1.009 121.317 120.570 -0.436 0.000 2.233 171 I HA -0.128 4.042 4.170 -0.002 0.000 0.243 171 I C 2.498 178.460 176.117 -0.259 0.000 1.093 171 I CA 1.022 61.951 61.300 -0.619 0.000 1.380 171 I CB -0.190 37.324 38.000 -0.810 0.000 1.067 171 I HN 0.162 nan 8.210 nan 0.000 0.413 172 K N 0.626 120.930 120.400 -0.161 0.000 2.074 172 K HA -0.294 4.025 4.320 -0.002 0.000 0.209 172 K C 2.079 178.586 176.600 -0.154 0.000 1.048 172 K CA 2.012 58.270 56.287 -0.049 0.000 0.926 172 K CB -0.145 32.406 32.500 0.085 0.000 0.713 172 K HN 0.316 nan 8.250 nan 0.000 0.444 173 E N 0.846 120.921 120.200 -0.208 0.000 2.110 173 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 173 E C 2.045 178.227 176.600 -0.697 0.000 0.988 173 E CA 0.807 56.742 56.400 -0.776 0.000 0.804 173 E CB -0.029 29.481 29.700 -0.316 0.000 0.745 173 E HN 0.272 nan 8.360 nan 0.000 0.458 174 L N 0.295 121.381 121.223 -0.228 0.000 2.027 174 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 174 L C 2.547 179.393 176.870 -0.040 0.000 1.074 174 L CA 1.325 56.167 54.840 0.003 0.000 0.745 174 L CB -0.502 41.693 42.059 0.225 0.000 0.898 174 L HN 0.292 nan 8.230 nan 0.000 0.433 175 A N -0.851 121.925 122.820 -0.074 0.000 1.940 175 A HA -0.334 3.985 4.320 -0.002 0.000 0.219 175 A C 2.099 179.657 177.584 -0.043 0.000 1.176 175 A CA 1.909 53.923 52.037 -0.038 0.000 0.631 175 A CB -1.030 17.945 19.000 -0.041 0.000 0.814 175 A HN 0.609 nan 8.150 nan 0.000 0.446 176 Y N -0.882 119.241 120.300 -0.294 0.000 2.181 176 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 176 Y C 2.114 177.978 175.900 -0.059 0.000 1.146 176 Y CA 1.998 59.944 58.100 -0.256 0.000 1.164 176 Y CB -0.364 37.648 38.460 -0.746 0.000 0.982 176 Y HN 0.452 nan 8.280 nan 0.000 0.515 177 Y N -0.838 119.533 120.300 0.117 0.000 2.314 177 Y HA -0.144 4.405 4.550 -0.001 0.000 0.293 177 Y C 2.712 178.669 175.900 0.096 0.000 1.129 177 Y CA 0.821 59.022 58.100 0.169 0.000 1.201 177 Y CB -0.285 38.320 38.460 0.242 0.000 0.999 177 Y HN -0.030 nan 8.280 nan 0.000 0.541 178 R N 0.937 121.530 120.500 0.155 0.000 2.096 178 R HA -0.215 4.124 4.340 -0.002 0.000 0.235 178 R C 1.974 178.264 176.300 -0.016 0.000 1.127 178 R CA 1.776 57.915 56.100 0.065 0.000 0.968 178 R CB -0.060 30.260 30.300 0.033 0.000 0.861 178 R HN 0.326 nan 8.270 nan 0.000 0.440 179 E N -0.160 119.973 120.200 -0.112 0.000 2.001 179 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 179 E C 0.819 177.200 176.600 -0.366 0.000 0.994 179 E CA 1.584 57.783 56.400 -0.335 0.000 0.815 179 E CB 0.044 29.368 29.700 -0.626 0.000 0.770 179 E HN 0.511 nan 8.360 nan 0.000 0.453 180 H N -1.706 117.268 119.070 -0.161 0.000 2.487 180 H HA 0.250 4.805 4.556 -0.002 0.000 0.290 180 H C -0.314 175.106 175.328 0.154 0.000 1.081 180 H CA -0.147 55.852 56.048 -0.081 0.000 1.116 180 H CB 0.224 29.825 29.762 -0.269 0.000 1.560 180 H HN 0.128 nan 8.280 nan 0.000 0.548 184 L N 2.347 123.559 121.223 -0.019 0.000 2.375 184 L HA 0.209 4.548 4.340 -0.002 0.000 0.215 184 L C -0.016 176.846 176.870 -0.014 0.000 1.108 184 L CA 1.276 56.106 54.840 -0.016 0.000 0.830 184 L CB -0.616 41.435 42.059 -0.014 0.000 0.959 184 L HN 0.922 nan 8.230 nan 0.000 0.457 185 D N 0.000 120.392 120.400 -0.014 0.000 6.856 185 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 185 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 185 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683