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 3juw_1_A DATA FIRST_RESID 5 DATA SEQUENCE RQVLKTDRLV LEPQSXARFD QWFAXERQRD EAGHRDLTED QAWLRLCARQ DATA SEQUENCE GXWDAYACGF YYLLDPVSGE XRGEAGFQFR RRGFGPGFDN HPEAAWAVAS DATA SEQUENCE AHQGRGLAAE AXQALLAHHD RSSGRQRVVA LIARSNLPSL RLAERLGFRG DATA SEQUENCE YSDVAFDGAA HLLLERA 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.208 176.300 -0.153 0.000 0.893 5 R CA 0.000 55.964 56.100 -0.227 0.000 0.921 5 R CB 0.000 29.961 30.300 -0.564 0.000 0.687 6 Q N 1.450 121.215 119.800 -0.058 0.000 2.286 6 Q HA 0.282 4.624 4.340 0.003 0.000 0.267 6 Q C -0.953 175.056 176.000 0.015 0.000 1.028 6 Q CA 0.044 55.851 55.803 0.006 0.000 0.901 6 Q CB 1.223 30.003 28.738 0.070 0.000 1.183 6 Q HN 0.394 nan 8.270 nan 0.000 0.392 7 V N 6.426 126.347 119.914 0.012 0.000 2.530 7 V HA 0.261 4.383 4.120 0.003 0.000 0.282 7 V C 0.127 176.233 176.094 0.020 0.000 1.048 7 V CA -0.248 62.078 62.300 0.043 0.000 0.997 7 V CB 0.667 32.507 31.823 0.029 0.000 0.987 7 V HN 0.713 nan 8.190 nan 0.000 0.477 8 L N 5.354 126.585 121.223 0.014 0.000 2.330 8 L HA 0.667 5.008 4.340 0.003 0.000 0.271 8 L C -0.148 176.703 176.870 -0.032 0.000 1.013 8 L CA -0.788 54.020 54.840 -0.053 0.000 0.816 8 L CB 1.723 43.687 42.059 -0.159 0.000 1.287 8 L HN 0.487 nan 8.230 nan 0.000 0.435 9 K N 0.736 121.118 120.400 -0.030 0.000 2.378 9 K HA 0.599 4.921 4.320 0.003 0.000 0.252 9 K C -0.668 175.916 176.600 -0.027 0.000 0.931 9 K CA -0.649 55.627 56.287 -0.019 0.000 0.794 9 K CB 2.544 35.041 32.500 -0.006 0.000 1.181 9 K HN 0.759 nan 8.250 nan 0.000 0.425 10 T N -2.473 112.064 114.554 -0.028 0.000 2.841 10 T HA 0.212 4.564 4.350 0.003 0.000 0.276 10 T C 0.694 175.383 174.700 -0.019 0.000 1.003 10 T CA -0.685 61.398 62.100 -0.028 0.000 0.995 10 T CB 0.938 69.782 68.868 -0.041 0.000 1.260 10 T HN 0.362 nan 8.240 nan 0.000 0.581 11 D N 0.300 120.689 120.400 -0.018 0.000 2.172 11 D HA -0.117 4.525 4.640 0.003 0.000 0.196 11 D C 1.601 177.894 176.300 -0.012 0.000 0.999 11 D CA 1.489 55.481 54.000 -0.013 0.000 0.856 11 D CB 0.031 40.823 40.800 -0.013 0.000 0.934 11 D HN 0.539 nan 8.370 nan 0.000 0.453 12 R N -1.237 119.253 120.500 -0.016 0.000 2.549 12 R HA 0.376 4.718 4.340 0.003 0.000 0.344 12 R C -0.128 176.162 176.300 -0.017 0.000 0.979 12 R CA -0.094 55.998 56.100 -0.014 0.000 1.140 12 R CB 1.376 31.668 30.300 -0.013 0.000 1.377 12 R HN 0.039 nan 8.270 nan 0.000 0.541 13 L N 0.453 121.665 121.223 -0.018 0.000 2.434 13 L HA 0.520 4.862 4.340 0.003 0.000 0.260 13 L C -0.932 175.935 176.870 -0.006 0.000 0.983 13 L CA -1.212 53.620 54.840 -0.014 0.000 0.820 13 L CB 2.986 45.031 42.059 -0.023 0.000 1.361 13 L HN -0.273 nan 8.230 nan 0.000 0.410 14 V N 3.424 123.345 119.914 0.012 0.000 2.435 14 V HA 0.441 4.563 4.120 0.003 0.000 0.290 14 V C -0.248 175.882 176.094 0.059 0.000 1.030 14 V CA -0.446 61.871 62.300 0.028 0.000 0.881 14 V CB 1.771 33.615 31.823 0.035 0.000 0.983 14 V HN 0.440 nan 8.190 nan 0.000 0.445 15 L N 4.834 126.093 121.223 0.060 0.000 2.295 15 L HA 0.588 4.930 4.340 0.003 0.000 0.281 15 L C -0.023 177.013 176.870 0.277 0.000 1.018 15 L CA -0.169 54.740 54.840 0.114 0.000 0.841 15 L CB 1.347 43.346 42.059 -0.101 0.000 1.218 15 L HN 0.687 nan 8.230 nan 0.000 0.424 16 E N 5.572 125.965 120.200 0.322 0.000 2.145 16 E HA 0.407 4.759 4.350 0.003 0.000 0.270 16 E C -2.505 174.134 176.600 0.065 0.000 0.906 16 E CA -2.124 54.411 56.400 0.226 0.000 0.761 16 E CB 1.968 31.798 29.700 0.217 0.000 1.116 16 E HN 0.225 nan 8.360 nan 0.000 0.408 17 P HA -0.104 nan 4.420 nan 0.000 0.264 17 P C -1.010 175.932 177.300 -0.597 0.000 1.183 17 P CA 0.529 63.163 63.100 -0.776 0.000 0.763 17 P CB 0.398 31.309 31.700 -1.315 0.000 0.807 18 Q N 1.603 121.068 119.800 -0.558 0.000 2.304 18 Q HA 0.374 4.716 4.340 0.003 0.000 0.260 18 Q C 0.350 176.112 176.000 -0.397 0.000 0.965 18 Q CA 0.141 55.466 55.803 -0.796 0.000 0.898 18 Q CB 0.647 28.924 28.738 -0.768 0.000 1.196 18 Q HN 0.546 nan 8.270 nan 0.000 0.402 22 R N -0.499 120.100 120.500 0.166 0.000 2.586 22 R HA 0.284 4.626 4.340 0.003 0.000 0.306 22 R C 1.110 177.527 176.300 0.196 0.000 1.079 22 R CA -0.005 56.130 56.100 0.058 0.000 1.083 22 R CB -0.313 29.788 30.300 -0.331 0.000 1.306 22 R HN 0.502 nan 8.270 nan 0.000 0.567 23 F N 2.216 122.299 119.950 0.223 0.000 2.095 23 F HA -0.247 4.281 4.527 0.003 0.000 0.298 23 F C 1.490 177.568 175.800 0.463 0.000 1.104 23 F CA 1.802 60.028 58.000 0.376 0.000 1.232 23 F CB 0.138 39.375 39.000 0.395 0.000 0.987 23 F HN 0.012 nan 8.300 nan 0.000 0.475 24 D N -0.071 120.411 120.400 0.136 0.000 2.123 24 D HA -0.242 4.400 4.640 0.003 0.000 0.196 24 D C 2.200 178.496 176.300 -0.007 0.000 0.992 24 D CA 1.554 55.577 54.000 0.039 0.000 0.833 24 D CB -0.619 40.266 40.800 0.143 0.000 0.954 24 D HN 0.497 nan 8.370 nan 0.000 0.455 25 Q N -1.013 118.801 119.800 0.024 0.000 2.123 25 Q HA -0.133 4.209 4.340 0.003 0.000 0.199 25 Q C 2.049 178.056 176.000 0.012 0.000 0.966 25 Q CA 0.943 56.740 55.803 -0.010 0.000 0.845 25 Q CB -0.081 28.632 28.738 -0.041 0.000 0.907 25 Q HN 0.394 nan 8.270 nan 0.000 0.439 26 W N -0.005 121.228 121.300 -0.111 0.000 2.453 26 W HA -0.155 4.506 4.660 0.003 0.000 0.289 26 W C 1.643 178.187 176.519 0.042 0.000 1.215 26 W CA 0.799 58.145 57.345 0.001 0.000 1.297 26 W CB -0.448 29.106 29.460 0.157 0.000 1.113 26 W HN 0.196 nan 8.180 nan 0.000 0.551 27 F N 2.030 121.771 119.950 -0.348 0.000 2.095 27 F HA 0.052 4.581 4.527 0.003 0.000 0.298 27 F C 1.820 177.384 175.800 -0.394 0.000 1.104 27 F CA 1.230 58.886 58.000 -0.574 0.000 1.232 27 F CB -1.441 37.114 39.000 -0.742 0.000 0.987 27 F HN -0.102 nan 8.300 nan 0.000 0.475 31 R N 0.926 121.264 120.500 -0.271 0.000 2.240 31 R HA 0.102 4.444 4.340 0.003 0.000 0.203 31 R C 1.708 177.923 176.300 -0.141 0.000 1.011 31 R CA 0.781 56.752 56.100 -0.216 0.000 1.007 31 R CB 0.170 30.256 30.300 -0.357 0.000 0.911 31 R HN 0.133 nan 8.270 nan 0.000 0.468 32 Q N 0.134 119.853 119.800 -0.136 0.000 2.425 32 Q HA 0.048 4.390 4.340 0.003 0.000 0.204 32 Q C 0.411 176.375 176.000 -0.060 0.000 0.933 32 Q CA 0.032 55.782 55.803 -0.088 0.000 0.939 32 Q CB 0.360 29.049 28.738 -0.081 0.000 1.044 32 Q HN 0.052 nan 8.270 nan 0.000 0.513 33 R N 2.270 122.732 120.500 -0.064 0.000 2.291 33 R HA -0.008 4.333 4.340 0.003 0.000 0.333 33 R C -0.909 175.380 176.300 -0.018 0.000 1.082 33 R CA -0.077 55.990 56.100 -0.054 0.000 0.948 33 R CB 0.229 30.467 30.300 -0.104 0.000 1.009 33 R HN -0.105 nan 8.270 nan 0.000 0.460 34 D N 4.236 124.626 120.400 -0.016 0.000 2.508 34 D HA 0.086 4.727 4.640 0.003 0.000 0.224 34 D C -0.982 175.330 176.300 0.021 0.000 1.171 34 D CA 0.486 54.487 54.000 0.002 0.000 1.006 34 D CB 0.203 41.000 40.800 -0.006 0.000 1.073 34 D HN 0.491 nan 8.370 nan 0.000 0.513 35 E N 1.115 121.350 120.200 0.058 0.000 2.537 35 E HA 0.351 4.703 4.350 0.003 0.000 0.301 35 E C -1.135 175.553 176.600 0.147 0.000 0.990 35 E CA -0.804 55.656 56.400 0.100 0.000 0.828 35 E CB 1.469 31.240 29.700 0.118 0.000 1.243 35 E HN 0.372 nan 8.360 nan 0.000 0.414 36 A N 1.088 123.967 122.820 0.098 0.000 2.565 36 A HA 0.420 4.741 4.320 0.003 0.000 0.237 36 A C 1.239 178.853 177.584 0.050 0.000 1.053 36 A CA 1.504 53.577 52.037 0.060 0.000 0.755 36 A CB -0.294 18.722 19.000 0.026 0.000 0.980 36 A HN 1.052 nan 8.150 nan 0.000 0.506 37 G N 1.058 109.830 108.800 -0.046 0.000 2.175 37 G HA2 -0.212 3.750 3.960 0.003 0.000 0.244 37 G HA3 -0.212 3.750 3.960 0.003 0.000 0.244 37 G C 0.560 175.162 174.900 -0.498 0.000 0.982 37 G CA 0.748 45.706 45.100 -0.236 0.000 0.641 37 G HN 0.984 nan 8.290 nan 0.000 0.527 38 H N -0.436 118.652 119.070 0.030 0.000 1.920 38 H HA 0.092 4.650 4.556 0.003 0.000 0.186 38 H C 2.578 177.899 175.328 -0.012 0.000 0.924 38 H CA 0.590 56.642 56.048 0.007 0.000 1.039 38 H CB -0.234 29.524 29.762 -0.007 0.000 1.126 38 H HN 0.461 nan 8.280 nan 0.000 0.379 39 R N 2.022 122.587 120.500 0.109 0.000 2.241 39 R HA -0.086 4.256 4.340 0.003 0.000 0.224 39 R C 0.085 176.401 176.300 0.026 0.000 1.101 39 R CA 1.963 58.083 56.100 0.033 0.000 0.995 39 R CB -0.319 29.995 30.300 0.022 0.000 0.870 39 R HN 0.280 nan 8.270 nan 0.000 0.463 40 D N -0.260 120.164 120.400 0.040 0.000 2.538 40 D HA 0.110 4.752 4.640 0.003 0.000 0.231 40 D C -0.389 175.950 176.300 0.064 0.000 1.229 40 D CA -0.563 53.462 54.000 0.041 0.000 0.828 40 D CB 0.118 40.934 40.800 0.026 0.000 1.035 40 D HN -0.019 nan 8.370 nan 0.000 0.495 41 L N 2.320 123.602 121.223 0.099 0.000 2.410 41 L HA 0.267 4.609 4.340 0.003 0.000 0.273 41 L C 1.212 178.212 176.870 0.217 0.000 1.152 41 L CA -0.132 54.799 54.840 0.151 0.000 0.855 41 L CB 0.779 42.969 42.059 0.219 0.000 1.129 41 L HN 0.194 nan 8.230 nan 0.000 0.463 42 T N -0.344 114.307 114.554 0.162 0.000 2.748 42 T HA 0.071 4.423 4.350 0.003 0.000 0.304 42 T C 1.057 175.854 174.700 0.163 0.000 1.041 42 T CA -0.109 62.091 62.100 0.166 0.000 1.033 42 T CB 0.523 69.450 68.868 0.098 0.000 0.995 42 T HN 0.714 nan 8.240 nan 0.000 0.536 43 E N -0.031 120.234 120.200 0.109 0.000 2.106 43 E HA -0.187 4.164 4.350 0.003 0.000 0.192 43 E C 1.549 178.127 176.600 -0.036 0.000 0.984 43 E CA 1.276 57.593 56.400 -0.139 0.000 0.806 43 E CB -0.212 29.469 29.700 -0.032 0.000 0.750 43 E HN 0.828 nan 8.360 nan 0.000 0.458 44 D N 0.085 120.489 120.400 0.006 0.000 2.144 44 D HA -0.169 4.473 4.640 0.003 0.000 0.199 44 D C 1.966 178.339 176.300 0.122 0.000 0.984 44 D CA 1.247 55.267 54.000 0.034 0.000 0.834 44 D CB 0.093 40.896 40.800 0.005 0.000 0.955 44 D HN 0.238 nan 8.370 nan 0.000 0.465 45 Q N -0.333 119.535 119.800 0.113 0.000 2.124 45 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 45 Q C 2.193 178.320 176.000 0.211 0.000 0.977 45 Q CA 1.422 57.306 55.803 0.134 0.000 0.850 45 Q CB -0.132 28.672 28.738 0.110 0.000 0.901 45 Q HN 0.332 nan 8.270 nan 0.000 0.429 46 A N 0.753 123.728 122.820 0.257 0.000 1.898 46 A HA -0.179 4.143 4.320 0.003 0.000 0.216 46 A C 1.751 179.706 177.584 0.617 0.000 1.181 46 A CA 0.855 53.179 52.037 0.478 0.000 0.620 46 A CB -1.051 18.152 19.000 0.338 0.000 0.819 46 A HN 0.686 nan 8.150 nan 0.000 0.442 47 W N 0.921 122.284 121.300 0.105 0.000 2.358 47 W HA -0.177 4.485 4.660 0.003 0.000 0.303 47 W C 1.568 178.025 176.519 -0.103 0.000 1.208 47 W CA 1.762 58.959 57.345 -0.247 0.000 1.274 47 W CB -0.288 28.873 29.460 -0.499 0.000 1.138 47 W HN 0.312 nan 8.180 nan 0.000 0.515 48 L N 0.386 121.682 121.223 0.123 0.000 2.141 48 L HA -0.202 4.140 4.340 0.003 0.000 0.209 48 L C 2.764 179.615 176.870 -0.032 0.000 1.094 48 L CA 1.569 56.414 54.840 0.007 0.000 0.763 48 L CB -1.016 41.084 42.059 0.069 0.000 0.908 48 L HN -0.033 nan 8.230 nan 0.000 0.437 49 R N 0.604 121.144 120.500 0.066 0.000 2.075 49 R HA -0.189 4.153 4.340 0.003 0.000 0.232 49 R C 2.314 178.556 176.300 -0.095 0.000 1.126 49 R CA 1.353 57.491 56.100 0.064 0.000 0.963 49 R CB -0.216 30.230 30.300 0.243 0.000 0.858 49 R HN 0.203 nan 8.270 nan 0.000 0.435 50 L N 0.749 121.845 121.223 -0.212 0.000 2.109 50 L HA -0.106 4.236 4.340 0.003 0.000 0.207 50 L C 2.160 178.788 176.870 -0.402 0.000 1.086 50 L CA 1.452 56.006 54.840 -0.477 0.000 0.760 50 L CB -0.535 41.167 42.059 -0.594 0.000 0.910 50 L HN 0.317 nan 8.230 nan 0.000 0.437 51 C N -0.573 118.450 119.300 -0.462 0.000 2.401 51 C HA -0.216 4.246 4.460 0.003 0.000 0.276 51 C C 2.988 177.855 174.990 -0.206 0.000 1.233 51 C CA 0.814 59.602 59.018 -0.384 0.000 1.753 51 C CB -1.631 25.875 27.740 -0.390 0.000 2.029 51 C HN 0.701 nan 8.230 nan 0.000 0.478 52 A N 0.329 123.057 122.820 -0.153 0.000 1.930 52 A HA -0.137 4.184 4.320 0.003 0.000 0.217 52 A C 2.266 179.813 177.584 -0.062 0.000 1.175 52 A CA 1.230 53.219 52.037 -0.080 0.000 0.627 52 A CB -0.398 18.574 19.000 -0.047 0.000 0.815 52 A HN 0.574 nan 8.150 nan 0.000 0.443 53 R N -0.542 119.895 120.500 -0.105 0.000 2.081 53 R HA -0.156 4.185 4.340 0.003 0.000 0.235 53 R C 2.288 178.633 176.300 0.074 0.000 1.131 53 R CA 1.722 57.793 56.100 -0.049 0.000 0.960 53 R CB -0.750 29.464 30.300 -0.144 0.000 0.856 53 R HN 0.783 nan 8.270 nan 0.000 0.436 54 Q N 0.195 119.993 119.800 -0.003 0.000 2.084 54 Q HA -0.041 4.300 4.340 0.003 0.000 0.202 54 Q C 0.949 176.988 176.000 0.064 0.000 0.978 54 Q CA 1.222 57.053 55.803 0.047 0.000 0.844 54 Q CB -0.294 28.393 28.738 -0.085 0.000 0.898 54 Q HN 0.364 nan 8.270 nan 0.000 0.426 58 D N 0.719 121.201 120.400 0.137 0.000 2.117 58 D HA -0.090 4.552 4.640 0.003 0.000 0.198 58 D C 2.124 178.347 176.300 -0.127 0.000 0.982 58 D CA 2.215 56.218 54.000 0.007 0.000 0.828 58 D CB 0.030 40.809 40.800 -0.035 0.000 0.967 58 D HN 0.078 nan 8.370 nan 0.000 0.464 59 A N -1.255 121.387 122.820 -0.297 0.000 1.975 59 A HA -0.007 4.314 4.320 0.003 0.000 0.215 59 A C 1.086 178.210 177.584 -0.767 0.000 1.170 59 A CA 0.839 52.493 52.037 -0.638 0.000 0.656 59 A CB -0.358 18.037 19.000 -1.009 0.000 0.821 59 A HN 0.394 nan 8.150 nan 0.000 0.449 60 Y N -2.422 117.736 120.300 -0.237 0.000 2.471 60 Y HA 0.500 5.051 4.550 0.002 0.000 0.249 60 Y C 1.438 177.257 175.900 -0.135 0.000 1.116 60 Y CA -0.452 57.467 58.100 -0.302 0.000 1.240 60 Y CB 0.078 38.115 38.460 -0.705 0.000 1.251 60 Y HN 0.367 nan 8.280 nan 0.000 0.527 61 A N 0.136 123.010 122.820 0.091 0.000 2.798 61 A HA -0.250 4.072 4.320 0.003 0.000 0.282 61 A C 0.563 178.234 177.584 0.144 0.000 1.464 61 A CA 0.950 53.113 52.037 0.211 0.000 0.844 61 A CB -2.319 16.783 19.000 0.169 0.000 1.006 61 A HN 0.792 nan 8.150 nan 0.000 0.577 62 C N -4.429 114.780 119.300 -0.152 0.000 3.318 62 C HA 1.025 5.486 4.460 0.003 0.000 0.322 62 C C 0.742 175.141 174.990 -0.985 0.000 1.398 62 C CA 0.262 58.967 59.018 -0.522 0.000 1.339 62 C CB 1.258 29.041 27.740 0.070 0.000 1.668 62 C HN 2.624 nan 8.230 nan 0.000 0.462 63 G N 0.135 108.306 108.800 -1.049 0.000 2.452 63 G HA2 0.455 4.417 3.960 0.003 0.000 0.224 63 G HA3 0.455 4.417 3.960 0.003 0.000 0.224 63 G C -1.759 173.124 174.900 -0.027 0.000 1.208 63 G CA -0.508 44.246 45.100 -0.576 0.000 0.946 63 G HN 0.818 nan 8.290 nan 0.000 0.481 64 F N 0.527 120.469 119.950 -0.015 0.000 2.371 64 F HA 0.769 5.298 4.527 0.004 0.000 0.329 64 F C -0.222 175.664 175.800 0.142 0.000 1.107 64 F CA -0.335 57.748 58.000 0.139 0.000 1.137 64 F CB 1.188 40.223 39.000 0.058 0.000 1.214 64 F HN 0.288 nan 8.300 nan 0.000 0.536 65 Y N 1.446 121.770 120.300 0.040 0.000 2.446 65 Y HA 0.406 4.958 4.550 0.003 0.000 0.345 65 Y C -0.857 175.050 175.900 0.012 0.000 0.984 65 Y CA -1.250 56.858 58.100 0.014 0.000 1.058 65 Y CB 0.861 39.336 38.460 0.025 0.000 1.220 65 Y HN 0.310 nan 8.280 nan 0.000 0.455 66 Y N 2.584 123.048 120.300 0.273 0.000 2.359 66 Y HA 0.297 4.848 4.550 0.002 0.000 0.330 66 Y C 0.004 176.009 175.900 0.176 0.000 1.143 66 Y CA -0.790 57.447 58.100 0.228 0.000 1.318 66 Y CB 0.306 38.871 38.460 0.175 0.000 1.234 66 Y HN 0.301 nan 8.280 nan 0.000 0.522 67 L N 5.640 127.043 121.223 0.299 0.000 2.257 67 L HA 0.430 4.772 4.340 0.003 0.000 0.290 67 L C -0.737 176.201 176.870 0.115 0.000 1.044 67 L CA -0.350 54.584 54.840 0.156 0.000 0.810 67 L CB 0.274 42.389 42.059 0.092 0.000 1.193 67 L HN 0.445 nan 8.230 nan 0.000 0.425 68 L N 2.303 123.577 121.223 0.085 0.000 2.329 68 L HA 0.383 4.725 4.340 0.003 0.000 0.279 68 L C -0.078 176.793 176.870 0.001 0.000 1.014 68 L CA -0.764 54.100 54.840 0.039 0.000 0.814 68 L CB 1.992 44.081 42.059 0.050 0.000 1.257 68 L HN 0.461 nan 8.230 nan 0.000 0.424 69 D N 3.780 124.162 120.400 -0.030 0.000 2.401 69 D HA 0.100 4.742 4.640 0.003 0.000 0.254 69 D C -1.752 174.538 176.300 -0.018 0.000 1.192 69 D CA -1.375 52.601 54.000 -0.040 0.000 0.885 69 D CB 1.384 42.142 40.800 -0.070 0.000 1.147 69 D HN 0.199 nan 8.370 nan 0.000 0.478 70 P HA -0.097 nan 4.420 nan 0.000 0.223 70 P C 1.116 178.414 177.300 -0.003 0.000 1.151 70 P CA 0.351 63.450 63.100 -0.003 0.000 0.787 70 P CB 0.356 32.054 31.700 -0.003 0.000 0.788 71 V N -0.008 119.903 119.914 -0.005 0.000 2.300 71 V HA -0.122 3.999 4.120 0.003 0.000 0.241 71 V C 2.345 178.438 176.094 -0.002 0.000 1.034 71 V CA 2.413 64.712 62.300 -0.002 0.000 1.021 71 V CB -1.310 30.514 31.823 0.001 0.000 0.662 71 V HN 0.222 nan 8.190 nan 0.000 0.458 72 S N -0.416 115.280 115.700 -0.007 0.000 2.503 72 S HA 0.256 4.728 4.470 0.003 0.000 0.217 72 S C 1.741 176.336 174.600 -0.008 0.000 0.999 72 S CA 0.844 59.041 58.200 -0.005 0.000 0.914 72 S CB 0.693 63.890 63.200 -0.005 0.000 0.782 72 S HN 1.184 nan 8.310 nan 0.000 0.520 73 G N 1.161 109.954 108.800 -0.012 0.000 2.184 73 G HA2 -0.286 3.676 3.960 0.003 0.000 0.264 73 G HA3 -0.286 3.676 3.960 0.003 0.000 0.264 73 G C -0.028 174.860 174.900 -0.020 0.000 0.975 73 G CA 0.468 45.562 45.100 -0.011 0.000 0.642 73 G HN 0.621 nan 8.290 nan 0.000 0.536 77 G N 0.062 108.931 108.800 0.115 0.000 2.356 77 G HA2 0.266 4.228 3.960 0.003 0.000 0.266 77 G HA3 0.266 4.228 3.960 0.003 0.000 0.266 77 G C -1.927 173.136 174.900 0.272 0.000 1.312 77 G CA -0.193 45.012 45.100 0.175 0.000 0.922 77 G HN 0.129 nan 8.290 nan 0.000 0.480 78 E N -1.266 119.104 120.200 0.284 0.000 2.380 78 E HA 0.710 5.062 4.350 0.003 0.000 0.281 78 E C -0.788 175.901 176.600 0.147 0.000 0.999 78 E CA -0.551 56.045 56.400 0.326 0.000 0.800 78 E CB 1.754 31.812 29.700 0.596 0.000 1.228 78 E HN 2.104 nan 8.360 nan 0.000 0.436 79 A N 1.059 123.782 122.820 -0.161 0.000 2.610 79 A HA 0.985 5.307 4.320 0.003 0.000 0.291 79 A C -0.037 176.993 177.584 -0.924 0.000 1.086 79 A CA -0.093 51.646 52.037 -0.497 0.000 0.677 79 A CB 1.433 20.320 19.000 -0.189 0.000 1.278 79 A HN 1.486 nan 8.150 nan 0.000 0.414 80 G N -0.978 107.162 108.800 -1.100 0.000 2.347 80 G HA2 0.504 4.466 3.960 0.003 0.000 0.224 80 G HA3 0.504 4.466 3.960 0.003 0.000 0.224 80 G C -1.687 172.616 174.900 -0.995 0.000 1.318 80 G CA -0.307 44.187 45.100 -1.010 0.000 1.016 80 G HN 1.159 nan 8.290 nan 0.000 0.469 81 F N 1.439 121.407 119.950 0.029 0.000 2.563 81 F HA 0.765 5.293 4.527 0.002 0.000 0.316 81 F C 0.342 176.214 175.800 0.120 0.000 1.076 81 F CA -0.515 57.483 58.000 -0.003 0.000 0.921 81 F CB 2.424 41.317 39.000 -0.177 0.000 1.209 81 F HN 0.780 nan 8.300 nan 0.000 0.462 82 Q N 1.093 120.930 119.800 0.063 0.000 2.495 82 Q HA 0.739 5.081 4.340 0.003 0.000 0.287 82 Q C -2.229 173.521 176.000 -0.417 0.000 1.078 82 Q CA -0.862 54.938 55.803 -0.006 0.000 0.793 82 Q CB 2.794 31.547 28.738 0.025 0.000 1.459 82 Q HN 0.477 nan 8.270 nan 0.000 0.422 83 F N 0.639 120.554 119.950 -0.058 0.000 2.493 83 F HA 0.650 5.178 4.527 0.002 0.000 0.329 83 F C -0.157 175.607 175.800 -0.060 0.000 1.126 83 F CA -0.665 57.259 58.000 -0.127 0.000 0.937 83 F CB 1.846 40.678 39.000 -0.280 0.000 1.146 83 F HN 0.362 nan 8.300 nan 0.000 0.442 84 R N 1.881 122.415 120.500 0.056 0.000 2.740 84 R HA 0.509 4.851 4.340 0.003 0.000 0.273 84 R C -0.754 175.555 176.300 0.015 0.000 0.998 84 R CA -1.014 55.103 56.100 0.029 0.000 0.900 84 R CB 2.557 32.857 30.300 0.001 0.000 1.223 84 R HN 0.652 nan 8.270 nan 0.000 0.466 85 R N 1.849 122.344 120.500 -0.009 0.000 2.868 85 R HA 0.329 4.671 4.340 0.003 0.000 0.289 85 R C 0.637 176.868 176.300 -0.115 0.000 1.443 85 R CA -0.295 55.786 56.100 -0.032 0.000 1.651 85 R CB 0.914 31.210 30.300 -0.006 0.000 1.242 85 R HN 0.348 nan 8.270 nan 0.000 0.621 86 R N 0.137 120.487 120.500 -0.250 0.000 2.307 86 R HA 0.022 4.364 4.340 0.003 0.000 0.199 86 R C 0.859 176.792 176.300 -0.611 0.000 1.000 86 R CA 0.780 56.585 56.100 -0.491 0.000 1.023 86 R CB 0.340 30.095 30.300 -0.910 0.000 0.908 86 R HN 0.701 nan 8.270 nan 0.000 0.473 87 G N 0.620 109.186 108.800 -0.390 0.000 2.142 87 G HA2 -0.220 3.741 3.960 0.003 0.000 0.225 87 G HA3 -0.220 3.741 3.960 0.003 0.000 0.225 87 G C 0.149 174.979 174.900 -0.115 0.000 1.015 87 G CA -0.371 44.609 45.100 -0.200 0.000 0.716 87 G HN 0.268 nan 8.290 nan 0.000 0.508 88 F N 1.109 121.089 119.950 0.051 0.000 2.732 88 F HA 0.506 5.034 4.527 0.003 0.000 0.303 88 F C 1.659 177.512 175.800 0.089 0.000 1.110 88 F CA 0.162 58.162 58.000 -0.000 0.000 1.355 88 F CB 0.149 39.038 39.000 -0.185 0.000 1.081 88 F HN 1.061 nan 8.300 nan 0.000 0.565 89 G N 0.893 109.845 108.800 0.253 0.000 2.555 89 G HA2 -0.093 3.869 3.960 0.003 0.000 0.686 89 G HA3 -0.093 3.869 3.960 0.003 0.000 0.686 89 G C -2.213 172.842 174.900 0.257 0.000 1.275 89 G CA -0.583 44.649 45.100 0.220 0.000 0.871 89 G HN -0.107 nan 8.290 nan 0.000 0.603 90 P HA 0.040 nan 4.420 nan 0.000 0.229 90 P C 1.749 179.256 177.300 0.345 0.000 1.160 90 P CA 1.678 64.911 63.100 0.221 0.000 0.777 90 P CB -0.076 31.712 31.700 0.147 0.000 0.814 91 G N -1.773 107.196 108.800 0.282 0.000 2.534 91 G HA2 -0.177 3.785 3.960 0.003 0.000 0.217 91 G HA3 -0.177 3.785 3.960 0.003 0.000 0.217 91 G C 1.015 176.010 174.900 0.158 0.000 1.128 91 G CA 0.236 45.447 45.100 0.184 0.000 0.784 91 G HN 0.263 nan 8.290 nan 0.000 0.542 92 F N 0.073 120.166 119.950 0.239 0.000 2.421 92 F HA 0.314 4.843 4.527 0.003 0.000 0.270 92 F C 0.022 176.032 175.800 0.349 0.000 0.894 92 F CA -0.559 57.607 58.000 0.276 0.000 1.128 92 F CB 0.481 39.659 39.000 0.296 0.000 1.011 92 F HN -0.132 nan 8.300 nan 0.000 0.788 93 D N 1.360 122.020 120.400 0.432 0.000 2.423 93 D HA 0.060 4.702 4.640 0.003 0.000 0.238 93 D C 0.125 176.467 176.300 0.071 0.000 1.142 93 D CA 0.935 55.055 54.000 0.201 0.000 0.884 93 D CB 0.253 41.137 40.800 0.140 0.000 1.199 93 D HN 0.265 nan 8.370 nan 0.000 0.438 94 N N 0.294 118.985 118.700 -0.015 0.000 2.725 94 N HA -0.195 4.547 4.740 0.003 0.000 0.249 94 N C -1.074 174.254 175.510 -0.303 0.000 1.103 94 N CA 0.837 53.833 53.050 -0.091 0.000 0.707 94 N CB -0.728 37.697 38.487 -0.103 0.000 1.043 94 N HN 0.422 nan 8.380 nan 0.000 0.553 95 H N -1.507 117.473 119.070 -0.149 0.000 2.670 95 H HA 0.403 4.961 4.556 0.003 0.000 0.361 95 H C -2.406 172.635 175.328 -0.478 0.000 1.169 95 H CA -1.817 54.106 56.048 -0.209 0.000 1.198 95 H CB 1.398 31.025 29.762 -0.225 0.000 1.700 95 H HN -0.074 nan 8.280 nan 0.000 0.542 96 P HA 0.013 nan 4.420 nan 0.000 0.266 96 P C -0.258 176.797 177.300 -0.410 0.000 1.215 96 P CA 0.332 62.955 63.100 -0.794 0.000 0.763 96 P CB 0.630 31.973 31.700 -0.594 0.000 0.806 97 E N 2.755 122.720 120.200 -0.392 0.000 2.133 97 E HA 0.512 4.864 4.350 0.003 0.000 0.274 97 E C -0.774 175.876 176.600 0.083 0.000 0.930 97 E CA -1.002 55.309 56.400 -0.149 0.000 0.770 97 E CB 1.006 30.574 29.700 -0.220 0.000 1.104 97 E HN 0.421 nan 8.360 nan 0.000 0.403 98 A N 3.247 126.181 122.820 0.190 0.000 2.388 98 A HA 0.699 5.021 4.320 0.003 0.000 0.257 98 A C -0.503 177.112 177.584 0.051 0.000 1.095 98 A CA 0.246 52.374 52.037 0.152 0.000 0.791 98 A CB 0.852 20.048 19.000 0.328 0.000 1.029 98 A HN 0.696 nan 8.150 nan 0.000 0.489 99 A N 0.943 123.799 122.820 0.060 0.000 2.605 99 A HA 0.781 5.103 4.320 0.003 0.000 0.294 99 A C -1.266 176.385 177.584 0.112 0.000 1.062 99 A CA -0.146 51.884 52.037 -0.013 0.000 0.682 99 A CB 0.641 19.762 19.000 0.202 0.000 1.278 99 A HN 2.157 nan 8.150 nan 0.000 0.410 100 W N -0.622 120.695 121.300 0.029 0.000 3.248 100 W HA 0.825 5.488 4.660 0.005 0.000 0.311 100 W C -0.772 175.779 176.519 0.054 0.000 1.258 100 W CA -0.456 56.878 57.345 -0.018 0.000 1.191 100 W CB 0.989 30.387 29.460 -0.104 0.000 1.389 100 W HN 1.773 nan 8.180 nan 0.000 0.561 101 A N 1.698 124.689 122.820 0.285 0.000 2.540 101 A HA 0.727 5.048 4.320 0.003 0.000 0.297 101 A C -2.200 175.498 177.584 0.191 0.000 1.056 101 A CA -0.827 51.319 52.037 0.182 0.000 0.700 101 A CB 1.411 20.455 19.000 0.074 0.000 1.280 101 A HN 0.995 nan 8.150 nan 0.000 0.398 102 V N 1.739 121.749 119.914 0.160 0.000 2.513 102 V HA 0.697 4.819 4.120 0.003 0.000 0.299 102 V C 0.950 177.107 176.094 0.104 0.000 1.035 102 V CA -0.205 62.174 62.300 0.132 0.000 0.889 102 V CB 1.619 33.519 31.823 0.129 0.000 0.988 102 V HN 1.589 nan 8.190 nan 0.000 0.440 103 A N 3.234 126.120 122.820 0.111 0.000 2.561 103 A HA 0.258 4.580 4.320 0.003 0.000 0.234 103 A C 1.673 179.318 177.584 0.100 0.000 1.055 103 A CA 0.615 52.714 52.037 0.103 0.000 0.756 103 A CB 0.130 19.219 19.000 0.149 0.000 0.986 103 A HN 1.377 nan 8.150 nan 0.000 0.505 104 S N 2.566 118.292 115.700 0.044 0.000 2.374 104 S HA -0.185 4.287 4.470 0.003 0.000 0.227 104 S C 1.916 176.501 174.600 -0.025 0.000 1.037 104 S CA 1.596 59.803 58.200 0.012 0.000 1.024 104 S CB -0.844 62.351 63.200 -0.008 0.000 0.861 104 S HN 1.648 nan 8.310 nan 0.000 0.456 105 A N 1.252 124.031 122.820 -0.069 0.000 2.131 105 A HA -0.120 4.202 4.320 0.003 0.000 0.220 105 A C 1.706 179.011 177.584 -0.465 0.000 1.158 105 A CA 1.443 53.322 52.037 -0.263 0.000 0.665 105 A CB -0.697 18.102 19.000 -0.336 0.000 0.795 105 A HN 0.828 nan 8.150 nan 0.000 0.460 106 H N -1.505 117.570 119.070 0.007 0.000 2.785 106 H HA 0.216 4.774 4.556 0.003 0.000 0.268 106 H C -0.001 175.335 175.328 0.014 0.000 1.153 106 H CA -0.336 55.718 56.048 0.010 0.000 1.111 106 H CB 0.145 29.916 29.762 0.014 0.000 1.633 106 H HN 0.613 nan 8.280 nan 0.000 0.576 107 Q N -0.010 119.837 119.800 0.078 0.000 2.443 107 Q HA 0.299 4.641 4.340 0.003 0.000 0.232 107 Q C 0.835 176.859 176.000 0.039 0.000 1.026 107 Q CA 0.650 56.490 55.803 0.062 0.000 0.924 107 Q CB 0.815 29.581 28.738 0.047 0.000 1.256 107 Q HN 0.571 nan 8.270 nan 0.000 0.519 108 G N 1.014 109.836 108.800 0.037 0.000 2.147 108 G HA2 -0.271 3.691 3.960 0.003 0.000 0.244 108 G HA3 -0.271 3.691 3.960 0.003 0.000 0.244 108 G C 0.381 175.292 174.900 0.020 0.000 1.005 108 G CA 0.034 45.148 45.100 0.023 0.000 0.713 108 G HN 0.548 nan 8.290 nan 0.000 0.515 109 R N -0.400 120.115 120.500 0.026 0.000 2.543 109 R HA 0.376 4.718 4.340 0.003 0.000 0.323 109 R C 1.714 178.017 176.300 0.005 0.000 1.002 109 R CA 0.527 56.639 56.100 0.020 0.000 1.106 109 R CB 0.515 30.837 30.300 0.036 0.000 1.280 109 R HN 1.316 nan 8.270 nan 0.000 0.549 110 G N 1.441 110.238 108.800 -0.004 0.000 2.148 110 G HA2 -0.277 3.684 3.960 0.003 0.000 0.254 110 G HA3 -0.277 3.684 3.960 0.003 0.000 0.254 110 G C 0.798 175.671 174.900 -0.044 0.000 0.981 110 G CA 0.098 45.180 45.100 -0.029 0.000 0.670 110 G HN 0.190 nan 8.290 nan 0.000 0.528 111 L N 0.568 121.778 121.223 -0.022 0.000 2.042 111 L HA 0.116 4.458 4.340 0.003 0.000 0.210 111 L C 3.199 180.024 176.870 -0.076 0.000 1.076 111 L CA 3.042 57.864 54.840 -0.030 0.000 0.749 111 L CB -1.254 40.810 42.059 0.007 0.000 0.893 111 L HN 0.582 nan 8.230 nan 0.000 0.432 112 A N -1.023 121.738 122.820 -0.097 0.000 1.898 112 A HA -0.102 4.220 4.320 0.003 0.000 0.216 112 A C 2.488 179.843 177.584 -0.381 0.000 1.181 112 A CA 1.680 53.581 52.037 -0.227 0.000 0.620 112 A CB -0.848 17.999 19.000 -0.254 0.000 0.819 112 A HN 0.397 nan 8.150 nan 0.000 0.442 113 A N -0.296 122.339 122.820 -0.308 0.000 1.877 113 A HA -0.213 4.108 4.320 0.003 0.000 0.216 113 A C 2.046 179.513 177.584 -0.197 0.000 1.186 113 A CA 1.897 53.769 52.037 -0.276 0.000 0.620 113 A CB -0.588 18.307 19.000 -0.175 0.000 0.822 113 A HN 0.672 nan 8.150 nan 0.000 0.443 114 E N 0.050 120.165 120.200 -0.142 0.000 2.051 114 E HA 0.008 4.359 4.350 0.003 0.000 0.192 114 E C 1.315 177.842 176.600 -0.122 0.000 0.991 114 E CA 0.559 56.896 56.400 -0.105 0.000 0.799 114 E CB -0.265 29.391 29.700 -0.074 0.000 0.748 114 E HN 0.623 nan 8.360 nan 0.000 0.449 118 A N 1.129 123.917 122.820 -0.053 0.000 1.898 118 A HA -0.067 4.255 4.320 0.003 0.000 0.216 118 A C 1.780 179.362 177.584 -0.004 0.000 1.181 118 A CA 1.250 53.266 52.037 -0.035 0.000 0.620 118 A CB -0.557 18.396 19.000 -0.078 0.000 0.819 118 A HN 0.344 nan 8.150 nan 0.000 0.442 119 L N -0.718 120.468 121.223 -0.062 0.000 2.093 119 L HA -0.139 4.203 4.340 0.003 0.000 0.208 119 L C 2.501 179.553 176.870 0.304 0.000 1.085 119 L CA 0.835 55.682 54.840 0.012 0.000 0.755 119 L CB -0.584 41.344 42.059 -0.218 0.000 0.904 119 L HN 0.345 nan 8.230 nan 0.000 0.435 120 L N -0.191 121.178 121.223 0.244 0.000 2.083 120 L HA -0.188 4.154 4.340 0.003 0.000 0.209 120 L C 2.866 179.869 176.870 0.222 0.000 1.083 120 L CA 1.191 56.210 54.840 0.299 0.000 0.752 120 L CB -0.683 41.484 42.059 0.180 0.000 0.899 120 L HN 0.242 nan 8.230 nan 0.000 0.433 121 A N -0.812 122.100 122.820 0.154 0.000 1.929 121 A HA -0.262 4.060 4.320 0.003 0.000 0.216 121 A C 2.107 179.774 177.584 0.140 0.000 1.176 121 A CA 1.650 53.753 52.037 0.111 0.000 0.628 121 A CB -0.742 18.303 19.000 0.074 0.000 0.816 121 A HN 0.498 nan 8.150 nan 0.000 0.444 122 H N -1.312 117.825 119.070 0.111 0.000 2.353 122 H HA -0.170 4.387 4.556 0.001 0.000 0.300 122 H C 2.008 177.429 175.328 0.154 0.000 1.090 122 H CA 2.055 58.180 56.048 0.128 0.000 1.327 122 H CB -0.352 29.498 29.762 0.148 0.000 1.383 122 H HN 0.673 nan 8.280 nan 0.000 0.508 123 H N -0.025 119.104 119.070 0.097 0.000 2.353 123 H HA -0.119 4.439 4.556 0.003 0.000 0.300 123 H C 1.240 176.504 175.328 -0.107 0.000 1.090 123 H CA 1.681 57.707 56.048 -0.037 0.000 1.327 123 H CB 0.102 29.803 29.762 -0.102 0.000 1.383 123 H HN 0.454 nan 8.280 nan 0.000 0.508 124 D N 0.432 120.817 120.400 -0.026 0.000 2.104 124 D HA -0.135 4.507 4.640 0.003 0.000 0.194 124 D C 2.523 178.737 176.300 -0.144 0.000 0.994 124 D CA 0.930 54.880 54.000 -0.083 0.000 0.830 124 D CB -0.265 40.533 40.800 -0.004 0.000 0.959 124 D HN 0.381 nan 8.370 nan 0.000 0.452 125 R N 0.285 120.705 120.500 -0.132 0.000 2.081 125 R HA -0.028 4.314 4.340 0.003 0.000 0.235 125 R C 2.475 178.665 176.300 -0.184 0.000 1.131 125 R CA 1.168 57.186 56.100 -0.137 0.000 0.960 125 R CB -0.144 30.083 30.300 -0.123 0.000 0.856 125 R HN 0.040 nan 8.270 nan 0.000 0.436 126 S N 0.172 115.706 115.700 -0.276 0.000 2.345 126 S HA -0.061 4.411 4.470 0.003 0.000 0.219 126 S C 1.632 176.105 174.600 -0.211 0.000 1.031 126 S CA 1.541 59.598 58.200 -0.239 0.000 0.984 126 S CB 0.152 63.198 63.200 -0.256 0.000 0.874 126 S HN 0.389 nan 8.310 nan 0.000 0.451 127 S N -0.061 115.448 115.700 -0.319 0.000 2.568 127 S HA 0.485 4.957 4.470 0.003 0.000 0.232 127 S C 1.054 175.524 174.600 -0.217 0.000 0.975 127 S CA 0.184 58.223 58.200 -0.269 0.000 0.949 127 S CB 0.570 63.556 63.200 -0.356 0.000 0.829 127 S HN 0.683 nan 8.310 nan 0.000 0.479 128 G N 2.931 111.614 108.800 -0.196 0.000 2.246 128 G HA2 -0.357 3.605 3.960 0.003 0.000 0.273 128 G HA3 -0.357 3.605 3.960 0.003 0.000 0.273 128 G C 0.187 175.018 174.900 -0.116 0.000 1.055 128 G CA 0.447 45.470 45.100 -0.128 0.000 0.851 128 G HN 1.273 nan 8.290 nan 0.000 0.500 129 R N -2.131 118.282 120.500 -0.145 0.000 3.096 129 R HA -0.137 4.205 4.340 0.003 0.000 0.261 129 R C 0.240 176.511 176.300 -0.048 0.000 0.988 129 R CA 1.751 57.806 56.100 -0.075 0.000 0.661 129 R CB -2.218 28.048 30.300 -0.055 0.000 1.274 129 R HN 1.256 nan 8.270 nan 0.000 0.416 130 Q N 1.081 120.864 119.800 -0.029 0.000 2.249 130 Q HA 0.361 4.703 4.340 0.003 0.000 0.226 130 Q C -0.125 175.882 176.000 0.012 0.000 0.983 130 Q CA -1.042 54.763 55.803 0.003 0.000 0.930 130 Q CB 0.805 29.556 28.738 0.021 0.000 1.193 130 Q HN 0.452 nan 8.270 nan 0.000 0.508 131 R N 0.520 121.010 120.500 -0.016 0.000 2.570 131 R HA 0.225 4.567 4.340 0.003 0.000 0.277 131 R C -1.231 175.030 176.300 -0.065 0.000 1.039 131 R CA -0.067 55.994 56.100 -0.065 0.000 1.065 131 R CB 0.372 30.609 30.300 -0.104 0.000 0.964 131 R HN 0.523 nan 8.270 nan 0.000 0.428 132 V N 5.845 125.705 119.914 -0.090 0.000 2.769 132 V HA 0.448 4.570 4.120 0.003 0.000 0.312 132 V C -0.158 175.992 176.094 0.093 0.000 1.061 132 V CA -0.673 61.602 62.300 -0.041 0.000 0.931 132 V CB 1.796 33.603 31.823 -0.026 0.000 1.010 132 V HN 0.735 nan 8.190 nan 0.000 0.433 133 V N 0.899 120.874 119.914 0.101 0.000 3.103 133 V HA 1.103 5.224 4.120 0.003 0.000 0.318 133 V C -0.244 175.997 176.094 0.245 0.000 1.114 133 V CA -0.694 61.706 62.300 0.168 0.000 1.020 133 V CB 1.853 33.514 31.823 -0.270 0.000 1.085 133 V HN 1.403 nan 8.190 nan 0.000 0.446 134 A N 1.733 124.734 122.820 0.302 0.000 2.574 134 A HA 0.833 5.155 4.320 0.003 0.000 0.297 134 A C -1.604 176.148 177.584 0.281 0.000 1.062 134 A CA -0.543 51.572 52.037 0.130 0.000 0.686 134 A CB 1.795 20.629 19.000 -0.276 0.000 1.285 134 A HN 1.764 nan 8.150 nan 0.000 0.403 135 L N 2.305 123.635 121.223 0.178 0.000 2.319 135 L HA 0.842 5.184 4.340 0.003 0.000 0.281 135 L C -1.254 175.618 176.870 0.002 0.000 1.005 135 L CA -0.185 54.700 54.840 0.074 0.000 0.828 135 L CB 0.571 42.672 42.059 0.070 0.000 1.227 135 L HN 0.578 nan 8.230 nan 0.000 0.415 136 I N 4.210 124.778 120.570 -0.004 0.000 2.686 136 I HA 0.612 4.784 4.170 0.003 0.000 0.295 136 I C -0.033 176.004 176.117 -0.132 0.000 1.114 136 I CA -1.056 60.216 61.300 -0.047 0.000 1.038 136 I CB 2.166 40.101 38.000 -0.110 0.000 1.238 136 I HN 0.741 nan 8.210 nan 0.000 0.420 137 A N 4.172 126.804 122.820 -0.314 0.000 2.477 137 A HA 0.218 4.540 4.320 0.003 0.000 0.246 137 A C 1.317 178.695 177.584 -0.343 0.000 1.078 137 A CA -0.093 51.515 52.037 -0.715 0.000 0.770 137 A CB 0.255 18.922 19.000 -0.556 0.000 1.011 137 A HN 0.964 nan 8.150 nan 0.000 0.494 138 R N 1.816 122.128 120.500 -0.313 0.000 2.120 138 R HA -0.129 4.213 4.340 0.003 0.000 0.234 138 R C 1.742 177.970 176.300 -0.120 0.000 1.123 138 R CA 2.272 58.272 56.100 -0.167 0.000 0.975 138 R CB -0.252 29.968 30.300 -0.132 0.000 0.866 138 R HN 0.791 nan 8.270 nan 0.000 0.446 139 S N -0.421 115.202 115.700 -0.128 0.000 2.660 139 S HA -0.003 4.469 4.470 0.003 0.000 0.223 139 S C 0.439 174.999 174.600 -0.066 0.000 0.963 139 S CA -0.119 58.032 58.200 -0.081 0.000 0.932 139 S CB -0.206 62.951 63.200 -0.072 0.000 0.775 139 S HN 0.337 nan 8.310 nan 0.000 0.531 140 N N 1.698 120.352 118.700 -0.078 0.000 3.194 140 N HA 0.317 5.059 4.740 0.003 0.000 0.271 140 N C 0.717 176.215 175.510 -0.020 0.000 1.308 140 N CA -0.340 52.681 53.050 -0.048 0.000 1.042 140 N CB -0.169 38.278 38.487 -0.065 0.000 1.310 140 N HN 0.345 nan 8.380 nan 0.000 0.502 141 L N 1.470 122.687 121.223 -0.010 0.000 1.989 141 L HA -0.103 4.239 4.340 0.003 0.000 0.211 141 L C -0.567 176.318 176.870 0.026 0.000 1.071 141 L CA 1.543 56.386 54.840 0.005 0.000 0.749 141 L CB -1.457 40.603 42.059 0.002 0.000 0.890 141 L HN 0.315 nan 8.230 nan 0.000 0.431 142 P HA -0.186 nan 4.420 nan 0.000 0.215 142 P C 1.938 179.295 177.300 0.095 0.000 1.157 142 P CA 1.654 64.787 63.100 0.055 0.000 0.874 142 P CB 0.035 31.768 31.700 0.055 0.000 0.790 143 S N -1.329 114.436 115.700 0.109 0.000 2.383 143 S HA -0.085 4.387 4.470 0.003 0.000 0.227 143 S C 1.785 176.492 174.600 0.179 0.000 1.026 143 S CA 0.881 59.196 58.200 0.191 0.000 0.981 143 S CB -1.010 62.244 63.200 0.090 0.000 0.818 143 S HN -0.020 nan 8.310 nan 0.000 0.472 144 L N 0.454 121.730 121.223 0.088 0.000 2.141 144 L HA -0.026 4.316 4.340 0.003 0.000 0.209 144 L C 2.836 179.762 176.870 0.094 0.000 1.094 144 L CA 1.104 55.989 54.840 0.075 0.000 0.763 144 L CB -0.329 41.749 42.059 0.031 0.000 0.908 144 L HN 0.239 nan 8.230 nan 0.000 0.437 145 R N -0.650 119.899 120.500 0.082 0.000 2.073 145 R HA -0.129 4.213 4.340 0.003 0.000 0.229 145 R C 2.154 178.497 176.300 0.071 0.000 1.120 145 R CA 0.882 57.021 56.100 0.066 0.000 0.967 145 R CB -0.357 29.971 30.300 0.046 0.000 0.862 145 R HN 0.120 nan 8.270 nan 0.000 0.436 146 L N 0.924 122.195 121.223 0.079 0.000 2.012 146 L HA -0.141 4.201 4.340 0.003 0.000 0.210 146 L C 2.116 179.018 176.870 0.054 0.000 1.073 146 L CA 2.183 57.039 54.840 0.026 0.000 0.748 146 L CB -1.052 41.013 42.059 0.011 0.000 0.891 146 L HN 0.174 nan 8.230 nan 0.000 0.431 147 A N -0.840 122.077 122.820 0.162 0.000 1.902 147 A HA -0.223 4.099 4.320 0.003 0.000 0.217 147 A C 2.120 179.877 177.584 0.289 0.000 1.181 147 A CA 1.737 53.906 52.037 0.219 0.000 0.623 147 A CB -0.633 18.474 19.000 0.178 0.000 0.818 147 A HN 0.633 nan 8.150 nan 0.000 0.443 148 E N -0.792 119.522 120.200 0.190 0.000 2.085 148 E HA -0.235 4.117 4.350 0.003 0.000 0.194 148 E C 2.282 178.954 176.600 0.120 0.000 0.994 148 E CA 1.103 57.597 56.400 0.156 0.000 0.801 148 E CB -0.270 29.491 29.700 0.101 0.000 0.743 148 E HN 0.502 nan 8.360 nan 0.000 0.453 149 R N 1.363 121.914 120.500 0.085 0.000 2.152 149 R HA -0.118 4.223 4.340 0.003 0.000 0.232 149 R C 1.974 178.303 176.300 0.049 0.000 1.117 149 R CA 0.883 57.011 56.100 0.046 0.000 0.981 149 R CB -0.210 30.098 30.300 0.014 0.000 0.870 149 R HN 0.226 nan 8.270 nan 0.000 0.451 150 L N -0.738 120.548 121.223 0.105 0.000 2.599 150 L HA 0.173 4.515 4.340 0.003 0.000 0.230 150 L C 1.276 178.190 176.870 0.074 0.000 1.141 150 L CA 0.673 55.584 54.840 0.119 0.000 0.877 150 L CB 0.183 42.377 42.059 0.226 0.000 1.009 150 L HN 0.499 nan 8.230 nan 0.000 0.447 151 G N -0.806 108.037 108.800 0.072 0.000 2.192 151 G HA2 -0.230 3.732 3.960 0.003 0.000 0.193 151 G HA3 -0.230 3.732 3.960 0.003 0.000 0.193 151 G C 0.011 174.847 174.900 -0.106 0.000 0.999 151 G CA -0.714 44.349 45.100 -0.061 0.000 0.659 151 G HN 0.122 nan 8.290 nan 0.000 0.503 152 F N 1.619 121.609 119.950 0.067 0.000 2.385 152 F HA 0.806 5.335 4.527 0.003 0.000 0.336 152 F C 0.909 176.763 175.800 0.090 0.000 1.100 152 F CA -0.479 57.578 58.000 0.095 0.000 1.116 152 F CB 1.078 40.162 39.000 0.140 0.000 1.166 152 F HN -0.141 nan 8.300 nan 0.000 0.511 153 R N 1.182 121.844 120.500 0.270 0.000 2.686 153 R HA 0.440 4.782 4.340 0.003 0.000 0.283 153 R C -0.278 176.170 176.300 0.247 0.000 0.978 153 R CA -1.188 55.033 56.100 0.202 0.000 0.897 153 R CB 1.452 31.831 30.300 0.132 0.000 1.192 153 R HN 0.790 nan 8.270 nan 0.000 0.457 154 G N 1.148 110.052 108.800 0.174 0.000 2.406 154 G HA2 0.269 4.231 3.960 0.003 0.000 0.251 154 G HA3 0.269 4.231 3.960 0.003 0.000 0.251 154 G C -0.015 174.985 174.900 0.167 0.000 1.271 154 G CA -0.127 45.048 45.100 0.125 0.000 0.859 154 G HN 0.774 nan 8.290 nan 0.000 0.540 155 Y N -0.283 120.035 120.300 0.029 0.000 2.610 155 Y HA 0.626 5.178 4.550 0.003 0.000 0.254 155 Y C 0.362 176.258 175.900 -0.007 0.000 1.110 155 Y CA -0.317 57.793 58.100 0.017 0.000 1.238 155 Y CB 0.487 38.965 38.460 0.029 0.000 1.322 155 Y HN 0.624 nan 8.280 nan 0.000 0.547 156 S N 0.709 116.083 115.700 -0.544 0.000 2.567 156 S HA 0.422 4.894 4.470 0.003 0.000 0.270 156 S C -2.390 171.972 174.600 -0.398 0.000 1.152 156 S CA -0.763 57.169 58.200 -0.447 0.000 0.835 156 S CB 1.164 63.993 63.200 -0.618 0.000 1.115 156 S HN 0.373 nan 8.310 nan 0.000 0.459 157 D N 1.635 121.866 120.400 -0.282 0.000 2.433 157 D HA 0.681 5.322 4.640 0.003 0.000 0.236 157 D C -0.360 175.782 176.300 -0.264 0.000 1.026 157 D CA -0.587 53.261 54.000 -0.255 0.000 0.884 157 D CB 1.736 42.443 40.800 -0.155 0.000 1.384 157 D HN 0.683 nan 8.370 nan 0.000 0.477 158 V N -3.369 116.376 119.914 -0.282 0.000 3.114 158 V HA 0.871 4.993 4.120 0.003 0.000 0.308 158 V C -0.872 175.168 176.094 -0.091 0.000 1.168 158 V CA -1.239 60.911 62.300 -0.250 0.000 1.015 158 V CB 1.467 32.956 31.823 -0.556 0.000 1.050 158 V HN 0.832 nan 8.190 nan 0.000 0.433 159 A N 2.859 125.680 122.820 0.002 0.000 2.289 159 A HA 0.876 5.197 4.320 0.003 0.000 0.298 159 A C -1.047 176.647 177.584 0.184 0.000 1.208 159 A CA -0.259 51.831 52.037 0.088 0.000 0.845 159 A CB 0.311 19.347 19.000 0.060 0.000 1.125 159 A HN 1.578 nan 8.150 nan 0.000 0.517 160 F N 2.131 122.069 119.950 -0.020 0.000 2.596 160 F HA 0.451 4.980 4.527 0.003 0.000 0.311 160 F C -0.041 175.694 175.800 -0.109 0.000 1.116 160 F CA -0.501 57.433 58.000 -0.110 0.000 0.957 160 F CB 1.686 40.498 39.000 -0.313 0.000 1.250 160 F HN 0.737 nan 8.300 nan 0.000 0.444 161 D N 4.284 124.217 120.400 -0.777 0.000 2.746 161 D HA -0.157 4.485 4.640 0.003 0.000 0.236 161 D C 1.051 177.247 176.300 -0.174 0.000 1.129 161 D CA 1.974 55.639 54.000 -0.558 0.000 0.691 161 D CB -1.049 39.424 40.800 -0.545 0.000 1.077 161 D HN 1.536 nan 8.370 nan 0.000 0.432 162 G N -1.737 106.995 108.800 -0.114 0.000 2.184 162 G HA2 0.017 3.979 3.960 0.003 0.000 0.264 162 G HA3 0.017 3.979 3.960 0.003 0.000 0.264 162 G C 0.381 175.297 174.900 0.026 0.000 0.975 162 G CA 1.048 46.129 45.100 -0.033 0.000 0.642 162 G HN 1.537 nan 8.290 nan 0.000 0.536 163 A N -1.086 121.793 122.820 0.098 0.000 2.587 163 A HA 1.018 5.340 4.320 0.003 0.000 0.293 163 A C 0.121 177.833 177.584 0.214 0.000 1.087 163 A CA 0.442 52.556 52.037 0.129 0.000 0.692 163 A CB 0.982 20.049 19.000 0.110 0.000 1.291 163 A HN 2.048 nan 8.150 nan 0.000 0.407 164 A N 0.800 123.659 122.820 0.065 0.000 2.440 164 A HA 0.582 4.904 4.320 0.003 0.000 0.251 164 A C -0.272 177.288 177.584 -0.041 0.000 1.089 164 A CA 0.433 52.490 52.037 0.033 0.000 0.779 164 A CB -0.279 18.702 19.000 -0.031 0.000 1.022 164 A HN 0.917 nan 8.150 nan 0.000 0.492 165 H N 0.144 119.158 119.070 -0.093 0.000 2.851 165 H HA 0.592 5.149 4.556 0.003 0.000 0.372 165 H C -1.121 174.069 175.328 -0.230 0.000 1.158 165 H CA -0.440 55.527 56.048 -0.136 0.000 1.159 165 H CB 1.408 31.092 29.762 -0.130 0.000 1.757 165 H HN 0.539 nan 8.280 nan 0.000 0.546 166 L N 2.563 123.700 121.223 -0.142 0.000 2.325 166 L HA 0.353 4.695 4.340 0.003 0.000 0.279 166 L C -0.622 176.076 176.870 -0.287 0.000 1.054 166 L CA -0.227 54.489 54.840 -0.208 0.000 0.804 166 L CB 0.996 42.975 42.059 -0.133 0.000 1.200 166 L HN 0.394 nan 8.230 nan 0.000 0.436 167 L N 4.380 125.337 121.223 -0.444 0.000 2.275 167 L HA 0.497 4.839 4.340 0.003 0.000 0.288 167 L C -0.738 176.034 176.870 -0.163 0.000 1.046 167 L CA -0.488 54.076 54.840 -0.459 0.000 0.805 167 L CB 0.945 42.481 42.059 -0.872 0.000 1.193 167 L HN 0.389 nan 8.230 nan 0.000 0.426 168 L N 3.436 124.806 121.223 0.245 0.000 2.319 168 L HA 0.595 4.937 4.340 0.003 0.000 0.267 168 L C -0.195 177.057 176.870 0.635 0.000 1.011 168 L CA -0.363 54.728 54.840 0.418 0.000 0.818 168 L CB 2.003 44.261 42.059 0.331 0.000 1.316 168 L HN 0.623 nan 8.230 nan 0.000 0.432 169 E N 0.925 121.444 120.200 0.532 0.000 2.383 169 E HA 0.631 4.983 4.350 0.003 0.000 0.275 169 E C -1.354 175.276 176.600 0.050 0.000 0.918 169 E CA -1.152 55.415 56.400 0.279 0.000 0.764 169 E CB 2.738 32.429 29.700 -0.015 0.000 1.252 169 E HN 0.478 nan 8.360 nan 0.000 0.449 170 R N 1.954 122.330 120.500 -0.207 0.000 2.513 170 R HA 0.618 4.960 4.340 0.003 0.000 0.301 170 R C -0.631 175.523 176.300 -0.244 0.000 0.968 170 R CA 0.459 56.313 56.100 -0.410 0.000 0.872 170 R CB 1.559 31.255 30.300 -1.006 0.000 1.177 170 R HN 1.015 nan 8.270 nan 0.000 0.444 171 A N 0.000 122.716 122.820 -0.174 0.000 2.254 171 A HA 0.000 4.322 4.320 0.003 0.000 0.244 171 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 171 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486