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 1l9j_1_S DATA FIRST_RESID 35 DATA SEQUENCE FSTLLGWFGN AQLGPIYLGS LGVLSLFSGL MWFFTIGIWF WYQAGWNPAV DATA SEQUENCE FLRDLFFFSL EPPAPEYGLS FAAPLKEGGL WLIASFFMFV AVWSWWGRTY DATA SEQUENCE LRAQALGMGK HTAWAFLSAI WLWMVLGFIR PILMGSWSEA VPYGIFSHLD DATA SEQUENCE WTNNFSLVHG NLFYNPFHGL SIAFLYGSAL LFAMHGATIL AVSRFGGERE DATA SEQUENCE LEQIADRGTA AERAALFWRW TMGFNATMEG IHRWAIWMAV LVTLTGGIGI DATA SEQUENCE LLSGTVVDNW YVWGQNH 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 35 F HA 0.000 nan 4.527 nan 0.000 0.279 35 F C 0.000 175.805 175.800 0.008 0.000 0.967 35 F CA 0.000 58.000 58.000 0.001 0.000 1.383 35 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 36 S N -0.676 115.274 115.700 0.417 0.000 2.475 36 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 36 S C 1.471 176.181 174.600 0.184 0.000 1.042 36 S CA 0.952 59.284 58.200 0.219 0.000 0.935 36 S CB -0.343 62.912 63.200 0.091 0.000 0.801 36 S HN 0.753 nan 8.310 nan 0.000 0.509 37 T N 3.425 117.976 114.554 -0.004 0.000 2.620 37 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 37 T C 1.727 176.503 174.700 0.128 0.000 1.044 37 T CA 1.603 63.603 62.100 -0.167 0.000 1.161 37 T CB -0.578 67.810 68.868 -0.801 0.000 0.862 37 T HN 0.181 nan 8.240 nan 0.000 0.438 38 L N 0.727 122.211 121.223 0.435 0.000 2.046 38 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 38 L C 2.206 179.162 176.870 0.143 0.000 1.077 38 L CA 1.419 56.410 54.840 0.253 0.000 0.747 38 L CB -0.879 41.286 42.059 0.177 0.000 0.896 38 L HN 0.210 nan 8.230 nan 0.000 0.432 39 L N -0.431 120.914 121.223 0.204 0.000 2.079 39 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 39 L C 2.257 179.237 176.870 0.182 0.000 1.081 39 L CA 2.047 57.009 54.840 0.204 0.000 0.752 39 L CB -1.259 40.900 42.059 0.166 0.000 0.896 39 L HN 0.308 nan 8.230 nan 0.000 0.433 40 G N -1.578 107.311 108.800 0.149 0.000 2.394 40 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.215 40 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.215 40 G C 1.314 176.319 174.900 0.175 0.000 1.165 40 G CA 0.578 45.752 45.100 0.125 0.000 0.784 40 G HN 0.597 nan 8.290 nan 0.000 0.535 41 W N 1.071 122.363 121.300 -0.013 0.000 2.321 41 W HA -0.014 4.646 4.660 -0.000 0.000 0.306 41 W C 2.175 178.749 176.519 0.090 0.000 1.217 41 W CA 1.235 58.562 57.345 -0.029 0.000 1.257 41 W CB -0.550 28.817 29.460 -0.155 0.000 1.145 41 W HN 0.183 nan 8.180 nan 0.000 0.509 42 F N -0.182 119.739 119.950 -0.048 0.000 2.128 42 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 42 F C 2.645 178.363 175.800 -0.137 0.000 1.100 42 F CA 0.799 58.666 58.000 -0.221 0.000 1.260 42 F CB -0.978 37.976 39.000 -0.078 0.000 1.009 42 F HN -0.058 nan 8.300 nan 0.000 0.476 43 G N -0.073 108.825 108.800 0.164 0.000 2.499 43 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 43 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 43 G C 0.892 175.852 174.900 0.100 0.000 1.109 43 G CA 1.112 46.259 45.100 0.078 0.000 0.749 43 G HN 0.318 nan 8.290 nan 0.000 0.568 44 N N 0.161 118.936 118.700 0.125 0.000 2.230 44 N HA 0.402 5.142 4.740 -0.000 0.000 0.202 44 N C 0.674 176.232 175.510 0.080 0.000 1.119 44 N CA 0.232 53.433 53.050 0.251 0.000 0.851 44 N CB 0.595 39.197 38.487 0.192 0.000 0.990 44 N HN 0.325 nan 8.380 nan 0.000 0.497 45 A N 0.603 123.410 122.820 -0.021 0.000 2.540 45 A HA 0.195 4.515 4.320 -0.000 0.000 0.239 45 A C 0.241 177.736 177.584 -0.148 0.000 1.061 45 A CA 0.517 52.470 52.037 -0.140 0.000 0.758 45 A CB 0.233 19.135 19.000 -0.163 0.000 0.991 45 A HN 0.294 nan 8.150 nan 0.000 0.502 46 Q N 0.247 119.923 119.800 -0.207 0.000 2.553 46 Q HA 0.697 5.037 4.340 -0.000 0.000 0.293 46 Q C -1.550 174.352 176.000 -0.164 0.000 1.038 46 Q CA -0.765 54.886 55.803 -0.252 0.000 0.777 46 Q CB 2.214 30.689 28.738 -0.438 0.000 1.487 46 Q HN 0.629 nan 8.270 nan 0.000 0.426 47 L N 1.732 122.868 121.223 -0.145 0.000 2.514 47 L HA 0.494 4.834 4.340 -0.000 0.000 0.257 47 L C 0.340 177.156 176.870 -0.091 0.000 1.101 47 L CA -0.221 54.564 54.840 -0.092 0.000 0.911 47 L CB 0.906 42.930 42.059 -0.057 0.000 1.162 47 L HN 1.002 nan 8.230 nan 0.000 0.477 48 G N 3.616 112.360 108.800 -0.094 0.000 2.536 48 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.277 48 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.277 48 G C -1.693 173.140 174.900 -0.112 0.000 1.155 48 G CA 0.240 45.292 45.100 -0.081 0.000 0.960 48 G HN 0.499 nan 8.290 nan 0.000 0.544 49 P HA 0.333 nan 4.420 nan 0.000 0.262 49 P C 0.196 177.440 177.300 -0.094 0.000 1.304 49 P CA 0.709 63.755 63.100 -0.091 0.000 0.859 49 P CB -0.161 31.513 31.700 -0.043 0.000 1.310 50 I N -3.183 117.321 120.570 -0.110 0.000 2.441 50 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 50 I C -0.477 175.564 176.117 -0.126 0.000 0.994 50 I CA -1.692 59.571 61.300 -0.062 0.000 1.144 50 I CB 0.909 38.893 38.000 -0.026 0.000 1.314 50 I HN -0.311 nan 8.210 nan 0.000 0.445 51 Y N 4.524 124.772 120.300 -0.087 0.000 2.314 51 Y HA 0.388 4.938 4.550 -0.000 0.000 0.334 51 Y C 0.745 176.566 175.900 -0.133 0.000 1.266 51 Y CA -0.059 57.979 58.100 -0.103 0.000 1.391 51 Y CB 1.246 39.642 38.460 -0.106 0.000 1.306 51 Y HN 0.698 nan 8.280 nan 0.000 0.558 52 L N 0.852 122.082 121.223 0.011 0.000 2.685 52 L HA 0.488 4.828 4.340 -0.000 0.000 0.235 52 L C 0.765 177.563 176.870 -0.120 0.000 1.070 52 L CA 1.266 56.054 54.840 -0.087 0.000 0.888 52 L CB -0.201 41.797 42.059 -0.101 0.000 1.203 52 L HN 0.885 nan 8.230 nan 0.000 0.499 53 G N -0.802 107.958 108.800 -0.066 0.000 2.860 53 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.553 53 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.553 53 G C 0.559 175.379 174.900 -0.132 0.000 1.439 53 G CA -0.042 45.003 45.100 -0.091 0.000 0.879 53 G HN 0.243 nan 8.290 nan 0.000 0.545 54 S N -0.260 115.377 115.700 -0.105 0.000 2.356 54 S HA -0.079 4.391 4.470 -0.000 0.000 0.223 54 S C 2.511 177.000 174.600 -0.186 0.000 1.032 54 S CA 1.601 59.712 58.200 -0.148 0.000 1.005 54 S CB -0.214 62.971 63.200 -0.026 0.000 0.867 54 S HN 0.533 nan 8.310 nan 0.000 0.449 55 L N 1.531 122.679 121.223 -0.125 0.000 2.141 55 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 55 L C 2.715 179.525 176.870 -0.101 0.000 1.094 55 L CA 1.700 56.485 54.840 -0.092 0.000 0.763 55 L CB -2.361 39.652 42.059 -0.078 0.000 0.908 55 L HN 0.424 nan 8.230 nan 0.000 0.437 56 G N -0.107 108.599 108.800 -0.157 0.000 2.469 56 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 56 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 56 G C 1.745 176.598 174.900 -0.077 0.000 1.150 56 G CA 1.180 46.198 45.100 -0.138 0.000 0.763 56 G HN 0.259 nan 8.290 nan 0.000 0.561 57 V N 0.807 120.623 119.914 -0.163 0.000 2.229 57 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 57 V C 2.598 178.661 176.094 -0.051 0.000 1.042 57 V CA 1.543 63.734 62.300 -0.181 0.000 1.000 57 V CB -0.699 30.851 31.823 -0.455 0.000 0.637 57 V HN 0.345 nan 8.190 nan 0.000 0.446 58 L N 0.054 121.234 121.223 -0.072 0.000 2.263 58 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 58 L C 2.406 179.352 176.870 0.126 0.000 1.111 58 L CA 2.206 57.083 54.840 0.061 0.000 0.773 58 L CB -0.813 41.263 42.059 0.029 0.000 0.906 58 L HN 0.356 nan 8.230 nan 0.000 0.439 59 S N -1.244 114.513 115.700 0.095 0.000 2.325 59 S HA -0.032 4.438 4.470 -0.000 0.000 0.214 59 S C 1.918 176.604 174.600 0.142 0.000 1.031 59 S CA 0.996 59.283 58.200 0.145 0.000 0.972 59 S CB -0.267 63.064 63.200 0.218 0.000 0.908 59 S HN 0.478 nan 8.310 nan 0.000 0.453 60 L N 0.431 121.737 121.223 0.139 0.000 2.042 60 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 60 L C 2.363 179.294 176.870 0.102 0.000 1.076 60 L CA 1.611 56.518 54.840 0.112 0.000 0.749 60 L CB -0.656 41.457 42.059 0.091 0.000 0.893 60 L HN 0.366 nan 8.230 nan 0.000 0.432 61 F N 0.423 120.359 119.950 -0.022 0.000 2.051 61 F HA -0.261 4.266 4.527 -0.000 0.000 0.296 61 F C 2.878 178.645 175.800 -0.056 0.000 1.122 61 F CA 1.832 59.803 58.000 -0.048 0.000 1.201 61 F CB -0.573 38.397 39.000 -0.050 0.000 0.978 61 F HN -0.061 nan 8.300 nan 0.000 0.472 62 S N -0.108 115.547 115.700 -0.074 0.000 2.400 62 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 62 S C 2.316 176.852 174.600 -0.106 0.000 1.025 62 S CA 1.356 59.486 58.200 -0.116 0.000 0.993 62 S CB -1.199 62.082 63.200 0.135 0.000 0.808 62 S HN 0.600 nan 8.310 nan 0.000 0.478 63 G N 1.235 110.029 108.800 -0.010 0.000 2.402 63 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 63 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 63 G C 1.389 176.366 174.900 0.129 0.000 1.162 63 G CA 0.720 45.877 45.100 0.095 0.000 0.777 63 G HN 0.514 nan 8.290 nan 0.000 0.539 64 L N 0.052 121.250 121.223 -0.041 0.000 2.056 64 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 64 L C 3.043 179.864 176.870 -0.082 0.000 1.078 64 L CA 0.556 55.374 54.840 -0.036 0.000 0.749 64 L CB -0.370 41.629 42.059 -0.100 0.000 0.901 64 L HN 0.131 nan 8.230 nan 0.000 0.433 65 M N -1.058 118.270 119.600 -0.453 0.000 2.108 65 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 65 M C 2.055 178.184 176.300 -0.285 0.000 1.066 65 M CA 1.734 56.584 55.300 -0.749 0.000 1.107 65 M CB -1.456 29.933 32.600 -2.018 0.000 1.356 65 M HN 0.449 nan 8.290 nan 0.000 0.406 66 W N 0.661 121.816 121.300 -0.242 0.000 2.332 66 W HA -0.256 4.404 4.660 -0.000 0.000 0.321 66 W C 2.327 178.827 176.519 -0.032 0.000 1.219 66 W CA 1.521 58.859 57.345 -0.012 0.000 1.277 66 W CB -1.246 28.232 29.460 0.030 0.000 1.161 66 W HN 0.179 nan 8.180 nan 0.000 0.476 67 F N -0.159 119.638 119.950 -0.255 0.000 2.120 67 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 67 F C 2.405 178.037 175.800 -0.281 0.000 1.095 67 F CA 2.444 60.172 58.000 -0.454 0.000 1.249 67 F CB -0.982 37.898 39.000 -0.202 0.000 0.995 67 F HN -0.027 nan 8.300 nan 0.000 0.480 68 F N 0.416 120.346 119.950 -0.032 0.000 2.146 68 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 68 F C 2.388 178.137 175.800 -0.086 0.000 1.096 68 F CA 2.087 60.064 58.000 -0.039 0.000 1.275 68 F CB -0.748 38.209 39.000 -0.072 0.000 1.008 68 F HN -0.161 nan 8.300 nan 0.000 0.480 69 T N 1.290 115.906 114.554 0.103 0.000 2.746 69 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 69 T C 2.055 176.688 174.700 -0.111 0.000 1.039 69 T CA 1.921 64.064 62.100 0.071 0.000 1.142 69 T CB -0.404 68.544 68.868 0.134 0.000 0.866 69 T HN 0.240 nan 8.240 nan 0.000 0.444 70 I N 1.198 121.536 120.570 -0.386 0.000 2.162 70 I HA -0.024 4.146 4.170 -0.000 0.000 0.238 70 I C 3.039 178.831 176.117 -0.542 0.000 1.076 70 I CA 1.265 62.233 61.300 -0.553 0.000 1.353 70 I CB -1.078 36.305 38.000 -1.029 0.000 1.063 70 I HN 0.294 nan 8.210 nan 0.000 0.408 71 G N 1.359 109.774 108.800 -0.641 0.000 2.505 71 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 71 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 71 G C 1.676 176.566 174.900 -0.016 0.000 1.145 71 G CA 1.070 45.958 45.100 -0.354 0.000 0.761 71 G HN 0.273 nan 8.290 nan 0.000 0.571 72 I N -0.348 120.128 120.570 -0.156 0.000 2.179 72 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 72 I C 2.374 178.534 176.117 0.072 0.000 1.088 72 I CA 0.949 62.204 61.300 -0.075 0.000 1.357 72 I CB -0.324 37.569 38.000 -0.180 0.000 1.051 72 I HN 0.475 nan 8.210 nan 0.000 0.409 73 W N 0.217 121.506 121.300 -0.019 0.000 2.338 73 W HA -0.298 4.362 4.660 -0.000 0.000 0.304 73 W C 2.109 178.702 176.519 0.123 0.000 1.212 73 W CA 1.289 58.677 57.345 0.071 0.000 1.264 73 W CB -0.569 28.958 29.460 0.111 0.000 1.142 73 W HN 0.129 nan 8.180 nan 0.000 0.512 74 F N -0.317 119.539 119.950 -0.156 0.000 2.126 74 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 74 F C 2.105 177.397 175.800 -0.847 0.000 1.096 74 F CA 1.517 59.167 58.000 -0.582 0.000 1.255 74 F CB -1.652 37.122 39.000 -0.377 0.000 0.997 74 F HN -0.120 nan 8.300 nan 0.000 0.479 75 W N -1.164 119.959 121.300 -0.295 0.000 2.379 75 W HA -0.219 4.441 4.660 -0.000 0.000 0.307 75 W C 2.599 178.510 176.519 -1.012 0.000 1.200 75 W CA 1.906 58.975 57.345 -0.461 0.000 1.297 75 W CB -1.413 27.811 29.460 -0.393 0.000 1.140 75 W HN 0.102 nan 8.180 nan 0.000 0.507 76 Y N 1.588 121.172 120.300 -1.194 0.000 2.002 76 Y HA -0.447 4.103 4.550 -0.000 0.000 0.268 76 Y C 2.360 177.677 175.900 -0.971 0.000 1.177 76 Y CA 2.684 59.926 58.100 -1.430 0.000 1.111 76 Y CB -1.073 36.797 38.460 -0.983 0.000 0.952 76 Y HN 0.074 nan 8.280 nan 0.000 0.491 77 Q N -0.128 119.038 119.800 -1.056 0.000 2.112 77 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 77 Q C 2.278 177.959 176.000 -0.533 0.000 0.987 77 Q CA 1.595 56.902 55.803 -0.826 0.000 0.858 77 Q CB -0.550 27.865 28.738 -0.539 0.000 0.905 77 Q HN 0.653 nan 8.270 nan 0.000 0.420 78 A N 0.214 122.699 122.820 -0.558 0.000 2.255 78 A HA 0.193 4.513 4.320 -0.000 0.000 0.206 78 A C 1.433 178.907 177.584 -0.185 0.000 1.193 78 A CA 0.822 52.727 52.037 -0.219 0.000 0.794 78 A CB -0.682 18.185 19.000 -0.222 0.000 0.794 78 A HN 0.525 nan 8.150 nan 0.000 0.481 79 G N -2.964 105.622 108.800 -0.357 0.000 2.160 79 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.251 79 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.251 79 G C 0.370 175.331 174.900 0.102 0.000 1.008 79 G CA 0.355 45.349 45.100 -0.176 0.000 0.724 79 G HN 1.104 nan 8.290 nan 0.000 0.514 80 W N -2.008 119.369 121.300 0.128 0.000 2.612 80 W HA -0.235 4.425 4.660 -0.000 0.000 0.266 80 W C 0.900 177.629 176.519 0.351 0.000 1.034 80 W CA 0.551 58.068 57.345 0.285 0.000 0.531 80 W CB -1.702 27.819 29.460 0.103 0.000 2.052 80 W HN 0.644 nan 8.180 nan 0.000 1.427 81 N N 2.307 121.233 118.700 0.377 0.000 2.399 81 N HA 0.077 4.817 4.740 -0.000 0.000 0.259 81 N C -0.439 175.241 175.510 0.283 0.000 1.160 81 N CA -1.117 52.099 53.050 0.278 0.000 0.946 81 N CB 0.984 39.557 38.487 0.143 0.000 1.156 81 N HN -0.072 nan 8.380 nan 0.000 0.489 82 P HA -0.214 nan 4.420 nan 0.000 0.216 82 P C 0.951 178.340 177.300 0.149 0.000 1.153 82 P CA 1.411 64.698 63.100 0.310 0.000 0.858 82 P CB 0.209 32.135 31.700 0.377 0.000 0.789 83 A N 0.291 123.185 122.820 0.122 0.000 1.841 83 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 83 A C 2.584 180.185 177.584 0.028 0.000 1.199 83 A CA 2.557 54.632 52.037 0.064 0.000 0.621 83 A CB -1.736 17.289 19.000 0.043 0.000 0.835 83 A HN 0.058 nan 8.150 nan 0.000 0.445 84 V N -0.816 119.112 119.914 0.024 0.000 2.278 84 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 84 V C 2.241 178.338 176.094 0.006 0.000 1.062 84 V CA 2.486 64.778 62.300 -0.014 0.000 1.038 84 V CB -1.123 30.702 31.823 0.004 0.000 0.646 84 V HN 0.608 nan 8.190 nan 0.000 0.447 85 F N 0.333 120.185 119.950 -0.164 0.000 2.005 85 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 85 F C 2.238 177.965 175.800 -0.121 0.000 1.175 85 F CA 2.230 60.063 58.000 -0.278 0.000 1.192 85 F CB -0.646 37.750 39.000 -1.007 0.000 0.953 85 F HN -0.007 nan 8.300 nan 0.000 0.504 86 L N 0.302 121.571 121.223 0.078 0.000 2.103 86 L HA -0.335 4.005 4.340 -0.000 0.000 0.215 86 L C 2.741 179.503 176.870 -0.179 0.000 1.080 86 L CA 2.168 56.998 54.840 -0.017 0.000 0.764 86 L CB -0.778 41.331 42.059 0.084 0.000 0.890 86 L HN 0.373 nan 8.230 nan 0.000 0.435 87 R N -0.043 120.344 120.500 -0.188 0.000 2.062 87 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 87 R C 1.141 177.173 176.300 -0.446 0.000 1.128 87 R CA 1.898 57.833 56.100 -0.275 0.000 0.960 87 R CB -0.150 30.006 30.300 -0.239 0.000 0.855 87 R HN 0.223 nan 8.270 nan 0.000 0.432 88 D N 0.767 120.830 120.400 -0.561 0.000 2.325 88 D HA -0.005 4.635 4.640 -0.000 0.000 0.225 88 D C 1.404 177.010 176.300 -1.156 0.000 1.096 88 D CA -0.064 53.355 54.000 -0.968 0.000 0.844 88 D CB 0.330 40.408 40.800 -1.203 0.000 0.925 88 D HN 0.135 nan 8.370 nan 0.000 0.513 89 L N 0.305 121.187 121.223 -0.569 0.000 1.965 89 L HA -0.260 4.080 4.340 -0.000 0.000 0.226 89 L C 1.798 178.621 176.870 -0.078 0.000 1.083 89 L CA 1.813 56.502 54.840 -0.250 0.000 0.790 89 L CB -0.778 41.156 42.059 -0.208 0.000 0.898 89 L HN -0.029 nan 8.230 nan 0.000 0.439 90 F N -0.893 118.860 119.950 -0.328 0.000 2.287 90 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 90 F C 2.132 177.567 175.800 -0.608 0.000 1.069 90 F CA 1.063 58.756 58.000 -0.512 0.000 1.372 90 F CB -0.932 37.526 39.000 -0.904 0.000 1.056 90 F HN 0.114 nan 8.300 nan 0.000 0.523 91 F N -2.200 117.393 119.950 -0.597 0.000 2.754 91 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 91 F C 0.790 176.307 175.800 -0.473 0.000 1.122 91 F CA -0.716 57.000 58.000 -0.474 0.000 1.400 91 F CB -1.111 37.604 39.000 -0.475 0.000 1.117 91 F HN -0.346 nan 8.300 nan 0.000 0.587 92 F N 0.358 120.110 119.950 -0.330 0.000 2.471 92 F HA 0.345 4.872 4.527 -0.000 0.000 0.353 92 F C 0.801 176.301 175.800 -0.500 0.000 1.113 92 F CA -0.531 57.060 58.000 -0.682 0.000 1.262 92 F CB 0.547 38.557 39.000 -1.651 0.000 1.146 92 F HN -0.304 nan 8.300 nan 0.000 0.578 93 S N 3.870 119.597 115.700 0.044 0.000 2.572 93 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 93 S C -1.300 173.530 174.600 0.382 0.000 1.150 93 S CA -0.825 57.526 58.200 0.252 0.000 0.944 93 S CB 0.855 64.174 63.200 0.197 0.000 1.071 93 S HN 0.686 nan 8.310 nan 0.000 0.479 94 L N 4.780 126.251 121.223 0.415 0.000 2.407 94 L HA 0.439 4.779 4.340 -0.000 0.000 0.261 94 L C 0.048 177.047 176.870 0.214 0.000 1.108 94 L CA -0.421 54.516 54.840 0.160 0.000 0.995 94 L CB 0.134 42.308 42.059 0.191 0.000 1.349 94 L HN 0.740 nan 8.230 nan 0.000 0.423 95 E N 3.526 123.760 120.200 0.056 0.000 2.408 95 E HA 0.186 4.536 4.350 -0.000 0.000 0.259 95 E C -2.233 174.207 176.600 -0.266 0.000 1.110 95 E CA -1.425 54.941 56.400 -0.057 0.000 0.929 95 E CB 0.421 30.104 29.700 -0.028 0.000 0.971 95 E HN 0.387 nan 8.360 nan 0.000 0.438 96 P HA 0.238 nan 4.420 nan 0.000 0.293 96 P C -2.393 174.632 177.300 -0.458 0.000 1.304 96 P CA -1.155 61.281 63.100 -1.107 0.000 0.767 96 P CB -0.217 30.364 31.700 -1.865 0.000 1.247 97 P HA 0.123 nan 4.420 nan 0.000 0.274 97 P C -0.716 176.558 177.300 -0.043 0.000 1.264 97 P CA 0.103 63.103 63.100 -0.167 0.000 0.795 97 P CB -0.009 31.637 31.700 -0.090 0.000 1.064 98 A N 1.227 124.125 122.820 0.131 0.000 2.264 98 A HA 0.428 4.748 4.320 -0.000 0.000 0.304 98 A C -1.524 176.155 177.584 0.158 0.000 1.100 98 A CA -1.295 50.842 52.037 0.166 0.000 0.839 98 A CB -0.491 18.657 19.000 0.247 0.000 1.121 98 A HN 0.415 nan 8.150 nan 0.000 0.496 99 P HA -0.160 nan 4.420 nan 0.000 0.220 99 P C 0.453 177.762 177.300 0.015 0.000 1.148 99 P CA 1.403 64.521 63.100 0.030 0.000 0.803 99 P CB 0.162 31.865 31.700 0.004 0.000 0.782 100 E N -0.971 119.232 120.200 0.005 0.000 2.204 100 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 100 E C 1.643 178.146 176.600 -0.161 0.000 0.989 100 E CA 0.953 57.295 56.400 -0.097 0.000 0.824 100 E CB -0.834 28.771 29.700 -0.157 0.000 0.756 100 E HN 0.376 nan 8.360 nan 0.000 0.477 101 Y N 0.422 120.725 120.300 0.005 0.000 2.544 101 Y HA 0.080 4.630 4.550 -0.000 0.000 0.286 101 Y C 1.835 177.743 175.900 0.013 0.000 1.141 101 Y CA 0.615 58.729 58.100 0.022 0.000 1.299 101 Y CB -0.210 38.280 38.460 0.049 0.000 1.030 101 Y HN 0.123 nan 8.280 nan 0.000 0.543 102 G N 0.801 109.654 108.800 0.089 0.000 2.651 102 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.315 102 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.315 102 G C 0.491 175.349 174.900 -0.070 0.000 1.258 102 G CA 0.649 45.736 45.100 -0.022 0.000 1.002 102 G HN 0.261 nan 8.290 nan 0.000 0.551 103 L N 2.011 123.132 121.223 -0.171 0.000 2.928 103 L HA 0.388 4.727 4.340 -0.000 0.000 0.246 103 L C 1.350 178.192 176.870 -0.047 0.000 1.239 103 L CA 0.392 55.037 54.840 -0.325 0.000 1.035 103 L CB 0.039 41.798 42.059 -0.500 0.000 1.360 103 L HN 0.655 nan 8.230 nan 0.000 0.529 104 S N -1.558 114.155 115.700 0.022 0.000 2.672 104 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 104 S C 0.080 174.586 174.600 -0.156 0.000 1.207 104 S CA -0.490 57.645 58.200 -0.110 0.000 1.002 104 S CB 0.936 64.176 63.200 0.066 0.000 0.998 104 S HN 0.127 nan 8.310 nan 0.000 0.542 105 F N 0.037 120.098 119.950 0.185 0.000 2.668 105 F HA 0.485 5.012 4.527 -0.000 0.000 0.297 105 F C 1.780 177.611 175.800 0.053 0.000 1.124 105 F CA -0.421 57.623 58.000 0.073 0.000 1.353 105 F CB -0.586 38.431 39.000 0.029 0.000 0.992 105 F HN 0.769 nan 8.300 nan 0.000 0.524 106 A N 0.332 123.283 122.820 0.219 0.000 2.021 106 A HA 0.410 4.730 4.320 -0.000 0.000 0.216 106 A C 1.687 179.337 177.584 0.111 0.000 1.163 106 A CA 0.467 52.627 52.037 0.205 0.000 0.676 106 A CB -0.677 18.485 19.000 0.270 0.000 0.818 106 A HN 0.198 nan 8.150 nan 0.000 0.453 107 A N 2.033 124.778 122.820 -0.126 0.000 2.580 107 A HA 0.385 4.705 4.320 -0.000 0.000 0.244 107 A C -1.889 175.549 177.584 -0.244 0.000 1.045 107 A CA -0.527 51.127 52.037 -0.639 0.000 0.761 107 A CB -0.532 17.987 19.000 -0.801 0.000 0.962 107 A HN 0.399 nan 8.150 nan 0.000 0.512 108 P HA 0.029 nan 4.420 nan 0.000 0.269 108 P C 0.978 178.248 177.300 -0.049 0.000 1.209 108 P CA -0.178 62.898 63.100 -0.041 0.000 0.776 108 P CB 0.535 32.247 31.700 0.019 0.000 0.876 109 L N 1.337 122.557 121.223 -0.005 0.000 2.137 109 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 109 L C 1.919 178.797 176.870 0.015 0.000 1.085 109 L CA 1.828 56.670 54.840 0.004 0.000 0.760 109 L CB -0.774 41.309 42.059 0.040 0.000 0.893 109 L HN 0.462 nan 8.230 nan 0.000 0.434 110 K N -0.046 120.401 120.400 0.077 0.000 2.446 110 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 110 K C -0.021 176.654 176.600 0.126 0.000 1.027 110 K CA 0.123 56.544 56.287 0.225 0.000 1.166 110 K CB 0.387 33.050 32.500 0.271 0.000 0.869 110 K HN 0.276 nan 8.250 nan 0.000 0.504 111 E N -0.400 119.780 120.200 -0.034 0.000 3.956 111 E HA 0.119 4.469 4.350 -0.000 0.000 0.177 111 E C 0.188 176.672 176.600 -0.194 0.000 1.028 111 E CA -0.181 56.176 56.400 -0.072 0.000 1.463 111 E CB 1.332 31.017 29.700 -0.025 0.000 1.145 111 E HN 0.358 nan 8.360 nan 0.000 0.423 112 G N -0.206 108.477 108.800 -0.195 0.000 2.428 112 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.199 112 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.199 112 G C 1.054 175.913 174.900 -0.068 0.000 1.005 112 G CA -0.046 44.962 45.100 -0.154 0.000 0.671 112 G HN 0.428 nan 8.290 nan 0.000 0.485 113 G N 1.228 109.967 108.800 -0.102 0.000 2.545 113 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 113 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 113 G C 1.849 176.725 174.900 -0.039 0.000 1.218 113 G CA 1.380 46.447 45.100 -0.056 0.000 0.787 113 G HN 0.658 nan 8.290 nan 0.000 0.571 114 L N -1.238 119.945 121.223 -0.067 0.000 2.127 114 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 114 L C 2.599 179.432 176.870 -0.062 0.000 1.089 114 L CA 1.257 56.062 54.840 -0.059 0.000 0.757 114 L CB -0.408 41.598 42.059 -0.088 0.000 0.899 114 L HN 0.484 nan 8.230 nan 0.000 0.434 115 W N 1.100 122.277 121.300 -0.206 0.000 2.329 115 W HA -0.260 4.400 4.660 -0.000 0.000 0.324 115 W C 2.340 178.821 176.519 -0.064 0.000 1.222 115 W CA 1.742 59.025 57.345 -0.105 0.000 1.270 115 W CB -0.568 28.832 29.460 -0.101 0.000 1.167 115 W HN -0.084 nan 8.180 nan 0.000 0.467 116 L N 0.328 121.567 121.223 0.027 0.000 1.976 116 L HA -0.366 3.974 4.340 -0.000 0.000 0.223 116 L C 2.543 179.261 176.870 -0.253 0.000 1.081 116 L CA 2.411 57.125 54.840 -0.210 0.000 0.784 116 L CB -1.191 40.821 42.059 -0.079 0.000 0.896 116 L HN 0.111 nan 8.230 nan 0.000 0.438 117 I N -0.575 119.894 120.570 -0.168 0.000 2.151 117 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 117 I C 2.802 178.872 176.117 -0.079 0.000 1.080 117 I CA 1.310 62.504 61.300 -0.177 0.000 1.339 117 I CB -0.643 37.305 38.000 -0.087 0.000 1.039 117 I HN 0.295 nan 8.210 nan 0.000 0.409 118 A N 0.372 123.165 122.820 -0.046 0.000 1.917 118 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 118 A C 2.502 180.132 177.584 0.077 0.000 1.182 118 A CA 2.472 54.532 52.037 0.038 0.000 0.633 118 A CB -0.784 18.014 19.000 -0.337 0.000 0.819 118 A HN 0.439 nan 8.150 nan 0.000 0.448 119 S N -1.119 114.463 115.700 -0.196 0.000 2.343 119 S HA -0.137 4.333 4.470 -0.000 0.000 0.219 119 S C 1.647 176.341 174.600 0.157 0.000 1.033 119 S CA 1.314 59.467 58.200 -0.078 0.000 1.014 119 S CB -0.661 62.222 63.200 -0.528 0.000 0.915 119 S HN 0.641 nan 8.310 nan 0.000 0.435 120 F N 1.833 121.716 119.950 -0.112 0.000 2.106 120 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 120 F C 1.650 177.453 175.800 0.005 0.000 1.082 120 F CA 1.497 59.424 58.000 -0.122 0.000 1.244 120 F CB -0.434 38.325 39.000 -0.402 0.000 0.997 120 F HN 0.121 nan 8.300 nan 0.000 0.486 121 F N -0.472 119.575 119.950 0.162 0.000 2.163 121 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 121 F C 2.594 178.378 175.800 -0.026 0.000 1.094 121 F CA 1.464 59.499 58.000 0.058 0.000 1.290 121 F CB -1.043 38.059 39.000 0.170 0.000 1.017 121 F HN 0.027 nan 8.300 nan 0.000 0.483 122 M N -1.199 118.460 119.600 0.098 0.000 2.229 122 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 122 M C 2.180 178.532 176.300 0.087 0.000 1.063 122 M CA 1.516 56.684 55.300 -0.220 0.000 1.114 122 M CB -0.314 31.970 32.600 -0.526 0.000 1.387 122 M HN 0.167 nan 8.290 nan 0.000 0.420 123 F N 0.481 120.551 119.950 0.201 0.000 2.031 123 F HA -0.201 4.326 4.527 -0.000 0.000 0.295 123 F C 1.922 177.836 175.800 0.190 0.000 1.133 123 F CA 2.078 60.285 58.000 0.346 0.000 1.188 123 F CB -0.879 38.131 39.000 0.016 0.000 0.974 123 F HN -0.087 nan 8.300 nan 0.000 0.473 124 V N 0.893 120.796 119.914 -0.017 0.000 2.332 124 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 124 V C 2.749 178.830 176.094 -0.022 0.000 1.055 124 V CA 1.893 64.130 62.300 -0.105 0.000 1.038 124 V CB -1.856 29.877 31.823 -0.150 0.000 0.651 124 V HN 0.539 nan 8.190 nan 0.000 0.450 125 A N -0.068 122.746 122.820 -0.010 0.000 1.865 125 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 125 A C 2.407 179.961 177.584 -0.050 0.000 1.191 125 A CA 2.360 54.392 52.037 -0.010 0.000 0.623 125 A CB -0.833 18.134 19.000 -0.054 0.000 0.826 125 A HN 0.339 nan 8.150 nan 0.000 0.444 126 V N -2.404 117.359 119.914 -0.252 0.000 2.343 126 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 126 V C 2.271 178.216 176.094 -0.248 0.000 1.051 126 V CA 1.849 63.900 62.300 -0.416 0.000 1.036 126 V CB -1.041 30.112 31.823 -1.116 0.000 0.654 126 V HN 0.778 nan 8.190 nan 0.000 0.451 127 W N 0.275 121.443 121.300 -0.221 0.000 2.388 127 W HA -0.117 4.543 4.660 -0.000 0.000 0.294 127 W C 2.831 179.406 176.519 0.094 0.000 1.212 127 W CA 1.308 58.584 57.345 -0.114 0.000 1.271 127 W CB -0.375 28.852 29.460 -0.388 0.000 1.126 127 W HN 0.105 nan 8.180 nan 0.000 0.535 128 S N -0.237 115.613 115.700 0.249 0.000 2.351 128 S HA -0.280 4.190 4.470 -0.000 0.000 0.220 128 S C 1.504 176.236 174.600 0.220 0.000 1.035 128 S CA 1.428 59.745 58.200 0.194 0.000 1.031 128 S CB -1.206 62.072 63.200 0.130 0.000 0.928 128 S HN 0.420 nan 8.310 nan 0.000 0.433 129 W N 0.909 122.258 121.300 0.081 0.000 2.302 129 W HA -0.257 4.403 4.660 -0.000 0.000 0.320 129 W C 2.119 178.747 176.519 0.183 0.000 1.241 129 W CA 1.851 59.243 57.345 0.077 0.000 1.264 129 W CB -0.859 28.630 29.460 0.048 0.000 1.154 129 W HN 0.468 nan 8.180 nan 0.000 0.483 130 W N 1.431 123.022 121.300 0.484 0.000 2.315 130 W HA -0.194 4.466 4.660 -0.000 0.000 0.323 130 W C 2.616 179.251 176.519 0.194 0.000 1.233 130 W CA 3.686 61.282 57.345 0.420 0.000 1.267 130 W CB -1.085 28.430 29.460 0.091 0.000 1.160 130 W HN -0.056 nan 8.180 nan 0.000 0.474 131 G N 0.137 109.038 108.800 0.169 0.000 2.475 131 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 131 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 131 G C 1.583 176.362 174.900 -0.201 0.000 1.125 131 G CA 1.268 46.319 45.100 -0.082 0.000 0.755 131 G HN 0.389 nan 8.290 nan 0.000 0.565 132 R N -0.239 120.134 120.500 -0.211 0.000 2.062 132 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 132 R C 2.643 178.698 176.300 -0.409 0.000 1.136 132 R CA 1.877 57.775 56.100 -0.336 0.000 0.948 132 R CB -0.740 29.266 30.300 -0.490 0.000 0.845 132 R HN 0.254 nan 8.270 nan 0.000 0.430 133 T N 0.354 114.629 114.554 -0.465 0.000 2.737 133 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 133 T C 1.335 175.820 174.700 -0.359 0.000 1.040 133 T CA 1.702 63.564 62.100 -0.397 0.000 1.142 133 T CB -0.475 68.233 68.868 -0.267 0.000 0.861 133 T HN 0.358 nan 8.240 nan 0.000 0.456 134 Y N 1.515 121.442 120.300 -0.621 0.000 2.163 134 Y HA 0.036 4.586 4.550 -0.000 0.000 0.288 134 Y C 2.001 177.647 175.900 -0.424 0.000 1.136 134 Y CA 0.826 58.542 58.100 -0.640 0.000 1.147 134 Y CB -0.507 37.397 38.460 -0.926 0.000 0.987 134 Y HN 0.142 nan 8.280 nan 0.000 0.509 135 L N -0.449 120.537 121.223 -0.394 0.000 2.056 135 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 135 L C 2.483 179.148 176.870 -0.340 0.000 1.078 135 L CA 1.488 56.105 54.840 -0.371 0.000 0.749 135 L CB -0.541 41.375 42.059 -0.238 0.000 0.901 135 L HN 0.027 nan 8.230 nan 0.000 0.433 136 R N 0.813 121.125 120.500 -0.314 0.000 2.241 136 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 136 R C 1.904 178.045 176.300 -0.264 0.000 1.101 136 R CA 1.335 57.270 56.100 -0.275 0.000 0.995 136 R CB -0.425 29.710 30.300 -0.274 0.000 0.870 136 R HN 0.358 nan 8.270 nan 0.000 0.463 137 A N -0.320 122.313 122.820 -0.313 0.000 1.861 137 A HA -0.082 4.238 4.320 -0.000 0.000 0.212 137 A C 2.031 179.439 177.584 -0.294 0.000 1.199 137 A CA 1.001 52.867 52.037 -0.285 0.000 0.613 137 A CB -0.562 18.249 19.000 -0.316 0.000 0.846 137 A HN 0.466 nan 8.150 nan 0.000 0.446 138 Q N -0.343 119.212 119.800 -0.407 0.000 2.226 138 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 138 Q C 2.049 177.901 176.000 -0.247 0.000 0.975 138 Q CA 1.331 56.922 55.803 -0.354 0.000 0.866 138 Q CB -0.285 28.174 28.738 -0.465 0.000 0.915 138 Q HN 0.614 nan 8.270 nan 0.000 0.440 139 A N 0.667 123.339 122.820 -0.246 0.000 1.873 139 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 139 A C 1.897 179.379 177.584 -0.170 0.000 1.186 139 A CA 1.114 53.030 52.037 -0.202 0.000 0.616 139 A CB -0.523 18.345 19.000 -0.220 0.000 0.823 139 A HN 0.442 nan 8.150 nan 0.000 0.442 140 L N -1.145 119.979 121.223 -0.166 0.000 2.492 140 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 140 L C 1.397 178.200 176.870 -0.111 0.000 1.132 140 L CA 0.461 55.223 54.840 -0.130 0.000 0.850 140 L CB -0.544 41.443 42.059 -0.121 0.000 0.966 140 L HN 0.602 nan 8.230 nan 0.000 0.454 141 G N 1.124 109.848 108.800 -0.127 0.000 2.341 141 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.278 141 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.278 141 G C -0.176 174.676 174.900 -0.080 0.000 1.111 141 G CA 0.019 45.058 45.100 -0.102 0.000 0.982 141 G HN 0.221 nan 8.290 nan 0.000 0.502 142 M N -0.189 119.355 119.600 -0.094 0.000 2.716 142 M HA 0.631 5.111 4.480 -0.000 0.000 0.307 142 M C 1.133 177.419 176.300 -0.022 0.000 1.223 142 M CA -0.405 54.862 55.300 -0.055 0.000 0.871 142 M CB 1.699 34.257 32.600 -0.069 0.000 1.739 142 M HN 0.362 nan 8.290 nan 0.000 0.475 143 G N 0.869 109.716 108.800 0.077 0.000 2.630 143 G HA2 0.091 4.051 3.960 -0.000 0.000 0.236 143 G HA3 0.091 4.051 3.960 -0.000 0.000 0.236 143 G C 0.279 175.254 174.900 0.125 0.000 1.248 143 G CA -0.419 44.813 45.100 0.221 0.000 0.844 143 G HN 0.649 nan 8.290 nan 0.000 0.588 144 K N 0.784 121.173 120.400 -0.018 0.000 2.469 144 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 144 K C 1.468 177.827 176.600 -0.401 0.000 1.028 144 K CA -0.063 56.059 56.287 -0.276 0.000 1.170 144 K CB -0.182 32.078 32.500 -0.399 0.000 0.874 144 K HN 0.650 nan 8.250 nan 0.000 0.507 145 H N 1.103 120.117 119.070 -0.092 0.000 2.292 145 H HA -0.157 4.399 4.556 -0.000 0.000 0.292 145 H C 1.765 177.091 175.328 -0.002 0.000 1.100 145 H CA 2.496 58.582 56.048 0.064 0.000 1.238 145 H CB -0.769 29.032 29.762 0.066 0.000 1.355 145 H HN 0.140 nan 8.280 nan 0.000 0.484 146 T N 0.417 115.025 114.554 0.089 0.000 2.624 146 T HA -0.289 4.060 4.350 -0.000 0.000 0.268 146 T C 2.378 177.130 174.700 0.087 0.000 1.041 146 T CA 1.769 63.900 62.100 0.051 0.000 1.159 146 T CB -0.784 68.071 68.868 -0.021 0.000 0.863 146 T HN 0.573 nan 8.240 nan 0.000 0.434 147 A N 0.353 123.133 122.820 -0.068 0.000 1.940 147 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 147 A C 2.161 179.955 177.584 0.350 0.000 1.176 147 A CA 1.492 53.513 52.037 -0.026 0.000 0.631 147 A CB -1.166 17.541 19.000 -0.489 0.000 0.814 147 A HN 0.759 nan 8.150 nan 0.000 0.446 148 W N -0.513 120.945 121.300 0.263 0.000 2.378 148 W HA -0.012 4.648 4.660 -0.000 0.000 0.313 148 W C 2.858 179.432 176.519 0.092 0.000 1.197 148 W CA 0.576 58.008 57.345 0.144 0.000 1.304 148 W CB -0.342 29.106 29.460 -0.019 0.000 1.148 148 W HN 0.381 nan 8.180 nan 0.000 0.494 149 A N 0.752 123.752 122.820 0.301 0.000 1.869 149 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 149 A C 1.799 179.538 177.584 0.258 0.000 1.203 149 A CA 1.961 54.100 52.037 0.170 0.000 0.638 149 A CB -1.494 17.581 19.000 0.125 0.000 0.831 149 A HN 0.357 nan 8.150 nan 0.000 0.450 150 F N 0.420 120.459 119.950 0.148 0.000 2.120 150 F HA -0.194 4.332 4.527 -0.000 0.000 0.300 150 F C 1.895 177.765 175.800 0.116 0.000 1.095 150 F CA 1.677 59.766 58.000 0.148 0.000 1.249 150 F CB -0.800 38.346 39.000 0.243 0.000 0.995 150 F HN 0.211 nan 8.300 nan 0.000 0.480 151 L N -0.161 121.137 121.223 0.127 0.000 2.042 151 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 151 L C 2.642 179.465 176.870 -0.077 0.000 1.076 151 L CA 2.256 56.988 54.840 -0.180 0.000 0.749 151 L CB -1.488 40.607 42.059 0.060 0.000 0.893 151 L HN 0.276 nan 8.230 nan 0.000 0.432 152 S N -0.680 115.045 115.700 0.042 0.000 2.359 152 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 152 S C 2.182 176.858 174.600 0.125 0.000 1.038 152 S CA 1.657 59.895 58.200 0.064 0.000 1.051 152 S CB -0.680 62.537 63.200 0.027 0.000 0.944 152 S HN 0.708 nan 8.310 nan 0.000 0.433 153 A N 1.276 124.151 122.820 0.091 0.000 1.948 153 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 153 A C 2.136 179.739 177.584 0.032 0.000 1.177 153 A CA 1.724 53.815 52.037 0.089 0.000 0.636 153 A CB -0.871 18.208 19.000 0.132 0.000 0.815 153 A HN 0.668 nan 8.150 nan 0.000 0.449 154 I N -1.288 119.195 120.570 -0.144 0.000 2.361 154 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 154 I C 2.462 178.645 176.117 0.110 0.000 1.133 154 I CA 1.224 62.414 61.300 -0.183 0.000 1.413 154 I CB -0.399 37.174 38.000 -0.711 0.000 1.073 154 I HN 0.791 nan 8.210 nan 0.000 0.424 155 W N 2.051 123.314 121.300 -0.062 0.000 2.338 155 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 155 W C 2.139 178.676 176.519 0.030 0.000 1.212 155 W CA 1.319 58.660 57.345 -0.006 0.000 1.264 155 W CB -0.345 29.098 29.460 -0.028 0.000 1.142 155 W HN 0.144 nan 8.180 nan 0.000 0.512 156 L N 0.271 121.422 121.223 -0.120 0.000 2.005 156 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 156 L C 2.551 179.341 176.870 -0.134 0.000 1.072 156 L CA 2.500 57.192 54.840 -0.247 0.000 0.744 156 L CB -1.228 40.804 42.059 -0.045 0.000 0.895 156 L HN 0.167 nan 8.230 nan 0.000 0.433 157 W N 0.609 121.816 121.300 -0.155 0.000 2.301 157 W HA -0.336 4.324 4.660 -0.000 0.000 0.325 157 W C 2.482 178.991 176.519 -0.017 0.000 1.250 157 W CA 1.907 59.193 57.345 -0.098 0.000 1.261 157 W CB -0.452 28.939 29.460 -0.116 0.000 1.157 157 W HN 0.091 nan 8.180 nan 0.000 0.473 158 M N 0.191 119.690 119.600 -0.168 0.000 2.082 158 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 158 M C 1.995 178.160 176.300 -0.224 0.000 1.071 158 M CA 2.109 57.261 55.300 -0.247 0.000 1.103 158 M CB -1.842 30.764 32.600 0.011 0.000 1.307 158 M HN 0.026 nan 8.290 nan 0.000 0.409 159 V N 0.525 120.201 119.914 -0.397 0.000 2.252 159 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 159 V C 2.603 178.526 176.094 -0.285 0.000 1.056 159 V CA 1.730 63.759 62.300 -0.451 0.000 1.022 159 V CB -0.851 30.492 31.823 -0.801 0.000 0.641 159 V HN 0.427 nan 8.190 nan 0.000 0.445 160 L N 0.204 121.253 121.223 -0.290 0.000 1.971 160 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 160 L C 2.131 178.830 176.870 -0.286 0.000 1.072 160 L CA 2.112 56.802 54.840 -0.250 0.000 0.758 160 L CB -0.785 41.132 42.059 -0.237 0.000 0.889 160 L HN 0.532 nan 8.230 nan 0.000 0.433 161 G N -3.217 105.346 108.800 -0.396 0.000 3.434 161 G HA2 0.203 4.163 3.960 -0.000 0.000 0.258 161 G HA3 0.203 4.163 3.960 -0.000 0.000 0.258 161 G C 0.301 174.674 174.900 -0.879 0.000 1.128 161 G CA -0.182 44.579 45.100 -0.566 0.000 0.792 161 G HN 0.238 nan 8.290 nan 0.000 0.539 162 F N -1.145 118.722 119.950 -0.138 0.000 1.811 162 F HA 0.283 4.810 4.527 -0.000 0.000 0.232 162 F C 2.154 177.911 175.800 -0.071 0.000 1.232 162 F CA -0.332 57.643 58.000 -0.042 0.000 1.312 162 F CB -0.257 38.643 39.000 -0.166 0.000 1.880 162 F HN -0.050 nan 8.300 nan 0.000 0.287 163 I N 1.066 121.690 120.570 0.091 0.000 2.087 163 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 163 I C 2.582 178.676 176.117 -0.038 0.000 1.054 163 I CA 2.195 63.499 61.300 0.007 0.000 1.311 163 I CB -0.508 37.465 38.000 -0.045 0.000 1.024 163 I HN 0.190 nan 8.210 nan 0.000 0.402 164 R N 0.866 121.331 120.500 -0.059 0.000 2.066 164 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 164 R C -0.389 175.884 176.300 -0.045 0.000 1.131 164 R CA 1.498 57.578 56.100 -0.034 0.000 0.955 164 R CB -1.098 29.202 30.300 -0.000 0.000 0.851 164 R HN 0.206 nan 8.270 nan 0.000 0.432 165 P HA -0.172 nan 4.420 nan 0.000 0.216 165 P C 1.025 178.161 177.300 -0.274 0.000 1.150 165 P CA 1.443 64.473 63.100 -0.117 0.000 0.843 165 P CB -0.007 31.655 31.700 -0.063 0.000 0.787 166 I N -1.364 119.040 120.570 -0.276 0.000 2.110 166 I HA -0.203 3.967 4.170 -0.000 0.000 0.236 166 I C 2.248 178.244 176.117 -0.201 0.000 1.068 166 I CA 1.288 62.392 61.300 -0.326 0.000 1.333 166 I CB -0.849 37.027 38.000 -0.207 0.000 1.054 166 I HN -0.151 nan 8.210 nan 0.000 0.402 167 L N 0.072 121.227 121.223 -0.113 0.000 2.351 167 L HA -0.240 4.100 4.340 -0.000 0.000 0.220 167 L C 2.493 179.318 176.870 -0.075 0.000 1.127 167 L CA 0.898 55.694 54.840 -0.072 0.000 0.786 167 L CB -0.435 41.605 42.059 -0.032 0.000 0.914 167 L HN 0.403 nan 8.230 nan 0.000 0.443 168 M N -1.139 118.405 119.600 -0.092 0.000 2.388 168 M HA 0.079 4.559 4.480 -0.000 0.000 0.265 168 M C 1.649 177.882 176.300 -0.113 0.000 1.088 168 M CA 1.199 56.453 55.300 -0.076 0.000 1.134 168 M CB -0.528 32.044 32.600 -0.047 0.000 1.384 168 M HN 0.407 nan 8.290 nan 0.000 0.447 169 G N 1.569 110.263 108.800 -0.177 0.000 2.141 169 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.231 169 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.231 169 G C 0.056 174.809 174.900 -0.246 0.000 0.984 169 G CA 0.413 45.394 45.100 -0.199 0.000 0.660 169 G HN 0.702 nan 8.290 nan 0.000 0.525 170 S N -2.239 113.275 115.700 -0.309 0.000 2.560 170 S HA 0.439 4.909 4.470 -0.000 0.000 0.283 170 S C 0.268 174.693 174.600 -0.291 0.000 1.141 170 S CA -0.041 57.985 58.200 -0.290 0.000 0.902 170 S CB 0.200 63.329 63.200 -0.119 0.000 1.104 170 S HN 0.534 nan 8.310 nan 0.000 0.454 171 W N 2.006 123.244 121.300 -0.103 0.000 2.465 171 W HA -0.035 4.625 4.660 -0.000 0.000 0.268 171 W C 2.688 179.010 176.519 -0.329 0.000 1.242 171 W CA 0.965 58.188 57.345 -0.202 0.000 1.248 171 W CB -0.296 29.039 29.460 -0.209 0.000 1.118 171 W HN 0.951 nan 8.180 nan 0.000 0.587 172 S N -0.020 115.662 115.700 -0.029 0.000 2.419 172 S HA -0.240 4.230 4.470 -0.000 0.000 0.235 172 S C 1.605 176.194 174.600 -0.020 0.000 1.019 172 S CA 1.373 59.529 58.200 -0.072 0.000 0.982 172 S CB -0.355 62.839 63.200 -0.011 0.000 0.789 172 S HN 0.210 nan 8.310 nan 0.000 0.490 173 E N 1.888 122.102 120.200 0.023 0.000 2.268 173 E HA 0.238 4.588 4.350 -0.000 0.000 0.195 173 E C 1.195 177.926 176.600 0.217 0.000 0.995 173 E CA 0.606 57.098 56.400 0.153 0.000 0.836 173 E CB -0.543 29.228 29.700 0.119 0.000 0.763 173 E HN 0.730 nan 8.360 nan 0.000 0.491 174 A N 0.542 123.356 122.820 -0.010 0.000 2.387 174 A HA 0.188 4.508 4.320 -0.000 0.000 0.251 174 A C 0.355 177.684 177.584 -0.425 0.000 1.113 174 A CA -0.261 51.685 52.037 -0.152 0.000 0.794 174 A CB 0.449 19.380 19.000 -0.115 0.000 1.069 174 A HN -0.040 nan 8.150 nan 0.000 0.506 175 V N 2.245 121.755 119.914 -0.673 0.000 2.509 175 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 175 V C -1.957 173.893 176.094 -0.406 0.000 1.047 175 V CA -1.124 60.574 62.300 -1.003 0.000 0.952 175 V CB 1.216 32.370 31.823 -1.116 0.000 0.988 175 V HN 0.867 nan 8.190 nan 0.000 0.469 176 P HA 0.331 nan 4.420 nan 0.000 0.290 176 P C -1.445 175.873 177.300 0.030 0.000 1.275 176 P CA -0.631 62.476 63.100 0.011 0.000 0.841 176 P CB 0.768 32.497 31.700 0.049 0.000 1.042 177 Y N 1.036 121.496 120.300 0.267 0.000 2.436 177 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 177 Y C 1.521 177.574 175.900 0.255 0.000 1.049 177 Y CA 0.932 59.155 58.100 0.205 0.000 1.294 177 Y CB 0.423 38.977 38.460 0.157 0.000 1.179 177 Y HN 0.628 nan 8.280 nan 0.000 0.520 178 G N 2.763 111.733 108.800 0.283 0.000 2.443 178 G HA2 0.203 4.163 3.960 -0.000 0.000 0.303 178 G HA3 0.203 4.163 3.960 -0.000 0.000 0.303 178 G C -0.208 174.763 174.900 0.119 0.000 1.613 178 G CA -0.839 44.431 45.100 0.284 0.000 0.879 178 G HN 0.346 nan 8.290 nan 0.000 0.632 179 I N 1.146 121.733 120.570 0.028 0.000 2.113 179 I HA -0.026 4.144 4.170 -0.000 0.000 0.238 179 I C 2.487 178.741 176.117 0.227 0.000 1.070 179 I CA 1.433 62.681 61.300 -0.086 0.000 1.332 179 I CB -0.884 36.747 38.000 -0.615 0.000 1.044 179 I HN 0.481 nan 8.210 nan 0.000 0.402 180 F N 1.660 121.517 119.950 -0.155 0.000 2.293 180 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 180 F C 2.953 178.736 175.800 -0.028 0.000 1.089 180 F CA 0.990 58.899 58.000 -0.152 0.000 1.377 180 F CB -1.370 37.413 39.000 -0.362 0.000 1.051 180 F HN 0.176 nan 8.300 nan 0.000 0.511 181 S N 0.167 116.007 115.700 0.233 0.000 2.356 181 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 181 S C 2.149 176.905 174.600 0.260 0.000 1.032 181 S CA 1.565 59.887 58.200 0.204 0.000 1.005 181 S CB -1.299 62.016 63.200 0.192 0.000 0.867 181 S HN 0.614 nan 8.310 nan 0.000 0.449 182 H N 2.671 121.813 119.070 0.119 0.000 2.456 182 H HA 0.098 4.654 4.556 -0.000 0.000 0.296 182 H C 1.906 177.347 175.328 0.188 0.000 1.079 182 H CA 1.410 57.536 56.048 0.131 0.000 1.322 182 H CB -0.765 29.020 29.762 0.039 0.000 1.388 182 H HN 0.468 nan 8.280 nan 0.000 0.538 183 L N 0.668 121.794 121.223 -0.163 0.000 2.027 183 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 183 L C 2.407 179.236 176.870 -0.069 0.000 1.074 183 L CA 1.333 56.027 54.840 -0.244 0.000 0.745 183 L CB -0.407 41.531 42.059 -0.201 0.000 0.898 183 L HN 0.123 nan 8.230 nan 0.000 0.433 184 D N -0.493 119.908 120.400 0.001 0.000 2.123 184 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 184 D C 1.757 178.098 176.300 0.069 0.000 0.992 184 D CA 1.264 55.271 54.000 0.013 0.000 0.833 184 D CB -0.203 40.620 40.800 0.038 0.000 0.954 184 D HN 0.424 nan 8.370 nan 0.000 0.455 185 W N 1.937 123.226 121.300 -0.018 0.000 2.333 185 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 185 W C 2.317 178.847 176.519 0.018 0.000 1.215 185 W CA 2.448 59.802 57.345 0.016 0.000 1.278 185 W CB -0.686 28.789 29.460 0.025 0.000 1.154 185 W HN -0.155 nan 8.180 nan 0.000 0.486 186 T N 0.747 115.393 114.554 0.155 0.000 2.570 186 T HA -0.410 3.940 4.350 -0.000 0.000 0.266 186 T C 1.402 175.994 174.700 -0.181 0.000 1.071 186 T CA 2.124 64.179 62.100 -0.076 0.000 1.172 186 T CB -1.112 67.743 68.868 -0.022 0.000 0.864 186 T HN 0.364 nan 8.240 nan 0.000 0.421 187 N N 1.257 119.881 118.700 -0.127 0.000 2.027 187 N HA -0.224 4.516 4.740 -0.000 0.000 0.200 187 N C 1.706 177.136 175.510 -0.133 0.000 1.042 187 N CA 2.298 55.272 53.050 -0.127 0.000 0.871 187 N CB -0.591 37.832 38.487 -0.106 0.000 1.063 187 N HN 0.360 nan 8.380 nan 0.000 0.438 188 N N -0.948 117.666 118.700 -0.145 0.000 2.011 188 N HA -0.231 4.509 4.740 -0.000 0.000 0.199 188 N C 1.565 176.974 175.510 -0.169 0.000 1.047 188 N CA 1.799 54.757 53.050 -0.153 0.000 0.863 188 N CB -0.723 37.666 38.487 -0.164 0.000 1.056 188 N HN 0.362 nan 8.380 nan 0.000 0.427 189 F N 0.926 120.588 119.950 -0.479 0.000 2.063 189 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 189 F C 2.787 178.489 175.800 -0.163 0.000 1.099 189 F CA 2.299 60.026 58.000 -0.456 0.000 1.220 189 F CB -1.158 37.276 39.000 -0.944 0.000 0.972 189 F HN 0.147 nan 8.300 nan 0.000 0.487 190 S N 0.261 115.994 115.700 0.056 0.000 2.365 190 S HA -0.201 4.269 4.470 -0.000 0.000 0.221 190 S C 2.094 176.684 174.600 -0.018 0.000 1.037 190 S CA 1.703 59.904 58.200 0.002 0.000 1.060 190 S CB -0.661 62.457 63.200 -0.137 0.000 0.974 190 S HN 0.333 nan 8.310 nan 0.000 0.427 191 L N 1.582 122.767 121.223 -0.064 0.000 1.990 191 L HA -0.105 4.234 4.340 -0.000 0.000 0.213 191 L C 2.690 179.512 176.870 -0.080 0.000 1.072 191 L CA 1.709 56.512 54.840 -0.063 0.000 0.755 191 L CB -1.933 40.079 42.059 -0.078 0.000 0.889 191 L HN 0.283 nan 8.230 nan 0.000 0.432 192 V N -0.402 119.432 119.914 -0.133 0.000 2.278 192 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 192 V C 1.659 177.540 176.094 -0.355 0.000 1.062 192 V CA 1.811 63.960 62.300 -0.253 0.000 1.038 192 V CB -0.999 30.616 31.823 -0.347 0.000 0.646 192 V HN 0.509 nan 8.190 nan 0.000 0.447 193 H N 0.087 119.017 119.070 -0.233 0.000 2.704 193 H HA 0.453 5.009 4.556 -0.000 0.000 0.315 193 H C 1.397 176.731 175.328 0.010 0.000 1.117 193 H CA 0.312 56.262 56.048 -0.164 0.000 1.129 193 H CB -0.571 29.080 29.762 -0.185 0.000 1.439 193 H HN 0.464 nan 8.280 nan 0.000 0.528 194 G N 1.878 110.715 108.800 0.062 0.000 2.295 194 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.287 194 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.287 194 G C -0.136 174.929 174.900 0.275 0.000 1.055 194 G CA 0.357 45.545 45.100 0.146 0.000 0.922 194 G HN 0.931 nan 8.290 nan 0.000 0.503 195 N N -1.868 116.945 118.700 0.187 0.000 2.568 195 N HA -0.160 4.580 4.740 -0.000 0.000 0.285 195 N C 1.155 176.773 175.510 0.179 0.000 1.602 195 N CA 0.380 53.531 53.050 0.169 0.000 1.043 195 N CB -0.498 38.165 38.487 0.294 0.000 0.920 195 N HN 0.398 nan 8.380 nan 0.000 0.467 196 L N 3.247 124.413 121.223 -0.095 0.000 2.353 196 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 196 L C 1.710 178.327 176.870 -0.422 0.000 1.133 196 L CA 0.719 55.357 54.840 -0.338 0.000 0.798 196 L CB -0.315 41.393 42.059 -0.585 0.000 0.922 196 L HN 0.590 nan 8.230 nan 0.000 0.445 197 F N -0.799 118.943 119.950 -0.347 0.000 2.250 197 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 197 F C 1.670 177.235 175.800 -0.392 0.000 1.077 197 F CA 1.044 58.822 58.000 -0.370 0.000 1.348 197 F CB -0.664 38.107 39.000 -0.383 0.000 1.040 197 F HN 0.084 nan 8.300 nan 0.000 0.509 198 Y N -1.042 119.385 120.300 0.212 0.000 2.495 198 Y HA 0.120 4.670 4.550 -0.000 0.000 0.293 198 Y C 0.868 176.809 175.900 0.069 0.000 1.186 198 Y CA -0.487 57.743 58.100 0.217 0.000 1.266 198 Y CB -0.634 38.046 38.460 0.366 0.000 1.101 198 Y HN -0.145 nan 8.280 nan 0.000 0.517 199 N N 2.149 120.732 118.700 -0.195 0.000 2.426 199 N HA 0.091 4.831 4.740 -0.000 0.000 0.257 199 N C -1.865 173.397 175.510 -0.414 0.000 1.002 199 N CA -2.041 50.521 53.050 -0.813 0.000 0.942 199 N CB 1.707 39.421 38.487 -1.289 0.000 1.112 199 N HN 0.007 nan 8.380 nan 0.000 0.499 200 P HA -0.143 nan 4.420 nan 0.000 0.215 200 P C 1.259 178.383 177.300 -0.293 0.000 1.157 200 P CA 1.282 64.222 63.100 -0.267 0.000 0.868 200 P CB -0.001 31.534 31.700 -0.275 0.000 0.788 201 F N -0.473 119.346 119.950 -0.219 0.000 2.216 201 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 201 F C 2.844 178.569 175.800 -0.125 0.000 1.085 201 F CA 1.266 59.190 58.000 -0.126 0.000 1.326 201 F CB -1.484 37.448 39.000 -0.114 0.000 1.027 201 F HN 0.131 nan 8.300 nan 0.000 0.497 202 H N -0.120 118.882 119.070 -0.113 0.000 2.389 202 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 202 H C 2.299 177.574 175.328 -0.088 0.000 1.081 202 H CA 1.484 57.462 56.048 -0.117 0.000 1.345 202 H CB -0.394 29.243 29.762 -0.207 0.000 1.393 202 H HN 0.316 nan 8.280 nan 0.000 0.520 203 G N 1.192 109.963 108.800 -0.048 0.000 2.424 203 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 203 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 203 G C 2.048 176.830 174.900 -0.196 0.000 1.202 203 G CA 0.550 45.594 45.100 -0.093 0.000 0.793 203 G HN 0.359 nan 8.290 nan 0.000 0.534 204 L N 0.751 121.870 121.223 -0.173 0.000 2.089 204 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 204 L C 3.114 179.846 176.870 -0.230 0.000 1.079 204 L CA 1.408 56.099 54.840 -0.248 0.000 0.758 204 L CB -0.390 41.624 42.059 -0.074 0.000 0.891 204 L HN 0.356 nan 8.230 nan 0.000 0.433 205 S N 0.207 115.874 115.700 -0.055 0.000 2.344 205 S HA -0.187 4.283 4.470 -0.000 0.000 0.217 205 S C 1.954 176.470 174.600 -0.140 0.000 1.033 205 S CA 1.469 59.683 58.200 0.024 0.000 1.017 205 S CB -0.249 62.907 63.200 -0.074 0.000 0.941 205 S HN 0.309 nan 8.310 nan 0.000 0.430 206 I N 1.950 122.313 120.570 -0.346 0.000 2.185 206 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 206 I C 2.769 178.534 176.117 -0.587 0.000 1.088 206 I CA 1.294 62.271 61.300 -0.539 0.000 1.347 206 I CB -0.804 36.863 38.000 -0.556 0.000 1.041 206 I HN 0.402 nan 8.210 nan 0.000 0.415 207 A N 1.186 123.760 122.820 -0.410 0.000 1.873 207 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 207 A C 2.043 179.496 177.584 -0.217 0.000 1.193 207 A CA 1.997 53.832 52.037 -0.337 0.000 0.629 207 A CB -1.023 17.673 19.000 -0.506 0.000 0.826 207 A HN 0.360 nan 8.150 nan 0.000 0.447 208 F N -1.046 118.895 119.950 -0.015 0.000 2.206 208 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 208 F C 1.982 177.811 175.800 0.049 0.000 1.090 208 F CA 0.846 58.875 58.000 0.049 0.000 1.323 208 F CB -0.839 38.201 39.000 0.067 0.000 1.028 208 F HN 0.223 nan 8.300 nan 0.000 0.492 209 L N -0.902 120.398 121.223 0.129 0.000 2.127 209 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 209 L C 2.020 179.008 176.870 0.197 0.000 1.089 209 L CA 1.900 56.795 54.840 0.092 0.000 0.757 209 L CB -0.894 41.135 42.059 -0.051 0.000 0.899 209 L HN 0.069 nan 8.230 nan 0.000 0.434 210 Y N -0.470 119.891 120.300 0.101 0.000 2.206 210 Y HA 0.158 4.708 4.550 -0.000 0.000 0.292 210 Y C 2.576 178.543 175.900 0.111 0.000 1.123 210 Y CA 0.469 58.621 58.100 0.086 0.000 1.142 210 Y CB -1.525 36.965 38.460 0.050 0.000 1.006 210 Y HN 0.170 nan 8.280 nan 0.000 0.518 211 G N -0.546 108.436 108.800 0.303 0.000 2.505 211 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 211 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 211 G C 1.959 177.002 174.900 0.239 0.000 1.145 211 G CA 1.566 46.819 45.100 0.256 0.000 0.761 211 G HN 0.390 nan 8.290 nan 0.000 0.571 212 S N 0.969 116.820 115.700 0.252 0.000 2.348 212 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 212 S C 2.843 177.594 174.600 0.251 0.000 1.033 212 S CA 1.320 59.657 58.200 0.228 0.000 1.010 212 S CB -0.571 62.757 63.200 0.214 0.000 0.891 212 S HN 0.651 nan 8.310 nan 0.000 0.442 213 A N 2.049 125.015 122.820 0.243 0.000 1.849 213 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 213 A C 2.156 179.860 177.584 0.200 0.000 1.202 213 A CA 1.929 54.097 52.037 0.218 0.000 0.629 213 A CB -1.204 17.905 19.000 0.181 0.000 0.834 213 A HN 0.430 nan 8.150 nan 0.000 0.447 214 L N -0.705 120.619 121.223 0.169 0.000 1.997 214 L HA -0.245 4.095 4.340 -0.000 0.000 0.227 214 L C 2.307 179.255 176.870 0.130 0.000 1.087 214 L CA 2.823 57.742 54.840 0.131 0.000 0.797 214 L CB -0.826 41.301 42.059 0.113 0.000 0.902 214 L HN 0.374 nan 8.230 nan 0.000 0.441 215 L N -1.031 120.266 121.223 0.123 0.000 2.017 215 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 215 L C 2.366 179.360 176.870 0.207 0.000 1.073 215 L CA 2.012 56.898 54.840 0.077 0.000 0.745 215 L CB -0.857 41.228 42.059 0.043 0.000 0.894 215 L HN 0.448 nan 8.230 nan 0.000 0.432 216 F N -0.894 119.114 119.950 0.096 0.000 2.293 216 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 216 F C 2.194 178.062 175.800 0.114 0.000 1.086 216 F CA 0.485 58.562 58.000 0.130 0.000 1.375 216 F CB 0.089 39.162 39.000 0.122 0.000 1.045 216 F HN 0.272 nan 8.300 nan 0.000 0.516 217 A N 0.811 123.800 122.820 0.282 0.000 1.841 217 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 217 A C 2.100 179.796 177.584 0.187 0.000 1.195 217 A CA 1.434 53.561 52.037 0.151 0.000 0.611 217 A CB -0.795 18.277 19.000 0.120 0.000 0.835 217 A HN 0.371 nan 8.150 nan 0.000 0.443 218 M N -1.657 118.063 119.600 0.201 0.000 2.605 218 M HA -0.275 4.205 4.480 -0.000 0.000 0.269 218 M C 2.308 178.785 176.300 0.295 0.000 1.064 218 M CA 2.464 57.915 55.300 0.252 0.000 1.078 218 M CB -0.874 31.710 32.600 -0.027 0.000 1.234 218 M HN 0.719 nan 8.290 nan 0.000 0.483 219 H N -0.140 119.001 119.070 0.117 0.000 2.267 219 H HA -0.165 4.391 4.556 -0.000 0.000 0.291 219 H C 1.879 177.327 175.328 0.199 0.000 1.094 219 H CA 2.547 58.673 56.048 0.130 0.000 1.227 219 H CB -1.022 28.780 29.762 0.068 0.000 1.351 219 H HN 0.470 nan 8.280 nan 0.000 0.483 220 G N -0.307 108.624 108.800 0.220 0.000 2.597 220 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.222 220 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.222 220 G C 1.877 176.757 174.900 -0.033 0.000 1.135 220 G CA 1.924 47.065 45.100 0.067 0.000 0.759 220 G HN 0.715 nan 8.290 nan 0.000 0.595 221 A N -0.455 122.374 122.820 0.015 0.000 1.874 221 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 221 A C 2.488 180.041 177.584 -0.051 0.000 1.189 221 A CA 2.197 54.220 52.037 -0.023 0.000 0.615 221 A CB -0.920 18.078 19.000 -0.003 0.000 0.830 221 A HN 0.273 nan 8.150 nan 0.000 0.443 222 T N 0.884 115.451 114.554 0.022 0.000 2.680 222 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 222 T C 1.759 176.438 174.700 -0.035 0.000 1.033 222 T CA 1.825 63.941 62.100 0.027 0.000 1.152 222 T CB -0.385 68.671 68.868 0.313 0.000 0.859 222 T HN 0.292 nan 8.240 nan 0.000 0.452 223 I N 0.787 121.300 120.570 -0.096 0.000 2.133 223 I HA -0.051 4.119 4.170 -0.000 0.000 0.238 223 I C 2.444 178.528 176.117 -0.056 0.000 1.074 223 I CA 1.261 62.510 61.300 -0.085 0.000 1.342 223 I CB -1.365 36.537 38.000 -0.163 0.000 1.053 223 I HN 0.283 nan 8.210 nan 0.000 0.404 224 L N 0.699 121.880 121.223 -0.071 0.000 2.129 224 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 224 L C 2.773 179.596 176.870 -0.079 0.000 1.087 224 L CA 1.315 56.115 54.840 -0.066 0.000 0.757 224 L CB -0.814 41.205 42.059 -0.066 0.000 0.896 224 L HN 0.221 nan 8.230 nan 0.000 0.434 225 A N 0.290 123.055 122.820 -0.092 0.000 1.877 225 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 225 A C 1.936 179.477 177.584 -0.071 0.000 1.186 225 A CA 1.817 53.786 52.037 -0.113 0.000 0.620 225 A CB -0.746 18.141 19.000 -0.189 0.000 0.822 225 A HN 0.322 nan 8.150 nan 0.000 0.443 226 V N -0.759 119.148 119.914 -0.012 0.000 3.415 226 V HA 0.105 4.225 4.120 -0.000 0.000 0.325 226 V C 1.711 177.830 176.094 0.042 0.000 1.313 226 V CA 0.935 63.300 62.300 0.110 0.000 1.228 226 V CB -1.133 30.804 31.823 0.190 0.000 1.131 226 V HN 0.621 nan 8.190 nan 0.000 0.433 227 S N 2.513 118.184 115.700 -0.048 0.000 2.382 227 S HA -0.285 4.185 4.470 -0.000 0.000 0.228 227 S C 2.084 176.621 174.600 -0.106 0.000 1.027 227 S CA 1.432 59.599 58.200 -0.056 0.000 0.991 227 S CB -0.609 62.551 63.200 -0.066 0.000 0.823 227 S HN 0.844 nan 8.310 nan 0.000 0.469 228 R N 0.586 120.939 120.500 -0.246 0.000 2.083 228 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 228 R C 0.970 177.075 176.300 -0.326 0.000 1.137 228 R CA 1.571 57.450 56.100 -0.367 0.000 0.951 228 R CB -1.147 28.777 30.300 -0.627 0.000 0.851 228 R HN 0.499 nan 8.270 nan 0.000 0.434 229 F N 2.013 121.958 119.950 -0.007 0.000 2.703 229 F HA 0.304 4.831 4.527 -0.000 0.000 0.299 229 F C 1.311 177.114 175.800 0.005 0.000 1.229 229 F CA 0.176 58.176 58.000 -0.000 0.000 1.430 229 F CB -0.409 38.591 39.000 0.000 0.000 1.053 229 F HN 0.412 nan 8.300 nan 0.000 0.513 230 G N 0.507 109.360 108.800 0.087 0.000 2.341 230 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.292 230 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.292 230 G C 1.419 176.369 174.900 0.083 0.000 1.021 230 G CA 0.300 45.440 45.100 0.066 0.000 0.905 230 G HN 0.699 nan 8.290 nan 0.000 0.508 231 G N 0.906 109.761 108.800 0.092 0.000 2.418 231 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 231 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 231 G C 1.588 176.535 174.900 0.078 0.000 1.158 231 G CA 1.427 46.584 45.100 0.096 0.000 0.771 231 G HN 0.850 nan 8.290 nan 0.000 0.545 232 E N 1.383 121.614 120.200 0.052 0.000 2.208 232 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 232 E C 1.097 177.735 176.600 0.064 0.000 1.014 232 E CA 0.802 57.233 56.400 0.051 0.000 0.819 232 E CB -0.508 29.209 29.700 0.030 0.000 0.735 232 E HN 0.358 nan 8.360 nan 0.000 0.469 233 R N 1.731 122.264 120.500 0.056 0.000 4.154 233 R HA 0.105 4.445 4.340 -0.000 0.000 0.186 233 R C 1.220 177.558 176.300 0.064 0.000 1.750 233 R CA 0.077 56.206 56.100 0.049 0.000 1.431 233 R CB -0.014 30.310 30.300 0.040 0.000 1.383 233 R HN 0.333 nan 8.270 nan 0.000 0.788 234 E N 1.020 121.268 120.200 0.081 0.000 2.031 234 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 234 E C 1.523 178.161 176.600 0.063 0.000 0.994 234 E CA 1.013 57.478 56.400 0.108 0.000 0.800 234 E CB -0.043 29.759 29.700 0.170 0.000 0.752 234 E HN 0.451 nan 8.360 nan 0.000 0.447 235 L N 0.864 122.099 121.223 0.020 0.000 2.011 235 L HA -0.324 4.016 4.340 -0.000 0.000 0.225 235 L C 2.698 179.580 176.870 0.019 0.000 1.084 235 L CA 1.793 56.634 54.840 0.002 0.000 0.791 235 L CB -0.307 41.742 42.059 -0.016 0.000 0.898 235 L HN 0.162 nan 8.230 nan 0.000 0.440 236 E N -0.814 119.400 120.200 0.024 0.000 2.106 236 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 236 E C 2.167 178.789 176.600 0.037 0.000 0.984 236 E CA 0.917 57.333 56.400 0.026 0.000 0.806 236 E CB 0.004 29.718 29.700 0.025 0.000 0.750 236 E HN 0.296 nan 8.360 nan 0.000 0.458 237 Q N -0.094 119.736 119.800 0.049 0.000 2.234 237 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 237 Q C 2.208 178.244 176.000 0.060 0.000 0.980 237 Q CA 1.109 56.947 55.803 0.059 0.000 0.869 237 Q CB -0.100 28.686 28.738 0.080 0.000 0.912 237 Q HN 0.475 nan 8.270 nan 0.000 0.436 238 I N -0.245 120.361 120.570 0.059 0.000 2.277 238 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 238 I C 2.310 178.454 176.117 0.044 0.000 1.094 238 I CA 0.874 62.210 61.300 0.059 0.000 1.393 238 I CB -0.413 37.622 38.000 0.058 0.000 1.078 238 I HN 0.029 nan 8.210 nan 0.000 0.417 239 A N -0.390 122.450 122.820 0.034 0.000 1.898 239 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 239 A C 0.891 178.491 177.584 0.028 0.000 1.181 239 A CA 1.621 53.675 52.037 0.028 0.000 0.620 239 A CB -0.295 18.717 19.000 0.021 0.000 0.819 239 A HN 0.413 nan 8.150 nan 0.000 0.442 240 D N -1.364 119.053 120.400 0.029 0.000 2.389 240 D HA 0.329 4.969 4.640 -0.000 0.000 0.256 240 D C -0.085 176.233 176.300 0.030 0.000 1.239 240 D CA -0.521 53.495 54.000 0.027 0.000 0.925 240 D CB 0.362 41.176 40.800 0.023 0.000 1.145 240 D HN 0.276 nan 8.370 nan 0.000 0.542 241 R N 1.911 122.429 120.500 0.029 0.000 2.644 241 R HA 0.371 4.711 4.340 -0.000 0.000 0.265 241 R C 0.091 176.404 176.300 0.020 0.000 0.985 241 R CA 0.617 56.734 56.100 0.028 0.000 1.097 241 R CB 0.328 30.642 30.300 0.024 0.000 0.931 241 R HN 0.469 nan 8.270 nan 0.000 0.419 242 G N 0.244 109.054 108.800 0.017 0.000 2.660 242 G HA2 0.168 4.128 3.960 -0.000 0.000 0.294 242 G HA3 0.168 4.128 3.960 -0.000 0.000 0.294 242 G C 0.253 175.133 174.900 -0.033 0.000 1.369 242 G CA -0.224 44.878 45.100 0.004 0.000 0.912 242 G HN 0.593 nan 8.290 nan 0.000 0.479 243 T N 0.614 115.115 114.554 -0.087 0.000 2.685 243 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 243 T C 2.739 177.310 174.700 -0.215 0.000 1.034 243 T CA 3.147 65.130 62.100 -0.195 0.000 1.149 243 T CB -0.529 68.132 68.868 -0.345 0.000 0.860 243 T HN 0.981 nan 8.240 nan 0.000 0.449 244 A N 0.898 123.644 122.820 -0.123 0.000 1.940 244 A HA -0.038 4.282 4.320 -0.000 0.000 0.221 244 A C 2.656 180.259 177.584 0.032 0.000 1.190 244 A CA 2.537 54.598 52.037 0.041 0.000 0.647 244 A CB -1.279 17.824 19.000 0.172 0.000 0.821 244 A HN 0.746 nan 8.150 nan 0.000 0.457 245 A N -1.033 121.799 122.820 0.020 0.000 2.021 245 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 245 A C 1.869 179.452 177.584 -0.001 0.000 1.163 245 A CA 1.116 53.175 52.037 0.036 0.000 0.676 245 A CB -0.299 18.731 19.000 0.051 0.000 0.818 245 A HN 0.634 nan 8.150 nan 0.000 0.453 246 E N -0.023 120.149 120.200 -0.046 0.000 2.107 246 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 246 E C 2.188 178.714 176.600 -0.122 0.000 0.982 246 E CA 0.886 57.243 56.400 -0.073 0.000 0.809 246 E CB -0.143 29.509 29.700 -0.081 0.000 0.756 246 E HN 0.552 nan 8.360 nan 0.000 0.459 247 R N 0.662 121.080 120.500 -0.136 0.000 2.093 247 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 247 R C 2.431 178.665 176.300 -0.110 0.000 1.101 247 R CA 0.846 56.851 56.100 -0.158 0.000 0.979 247 R CB -0.270 29.951 30.300 -0.132 0.000 0.877 247 R HN 0.059 nan 8.270 nan 0.000 0.441 248 A N 1.786 124.592 122.820 -0.023 0.000 1.883 248 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 248 A C 2.407 180.065 177.584 0.123 0.000 1.186 248 A CA 1.939 54.014 52.037 0.064 0.000 0.624 248 A CB -0.701 18.371 19.000 0.120 0.000 0.822 248 A HN 0.392 nan 8.150 nan 0.000 0.444 249 A N -0.807 122.038 122.820 0.041 0.000 1.969 249 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 249 A C 2.137 179.636 177.584 -0.141 0.000 1.169 249 A CA 1.345 53.394 52.037 0.020 0.000 0.635 249 A CB -0.468 18.527 19.000 -0.008 0.000 0.810 249 A HN 0.471 nan 8.150 nan 0.000 0.445 250 L N -2.046 118.968 121.223 -0.349 0.000 2.131 250 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 250 L C 2.372 178.673 176.870 -0.949 0.000 1.087 250 L CA 1.088 55.389 54.840 -0.899 0.000 0.767 250 L CB -0.512 40.828 42.059 -1.198 0.000 0.917 250 L HN 0.515 nan 8.230 nan 0.000 0.441 251 F N 0.430 120.010 119.950 -0.618 0.000 2.025 251 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 251 F C 2.083 177.639 175.800 -0.406 0.000 1.132 251 F CA 1.750 59.454 58.000 -0.492 0.000 1.191 251 F CB -0.743 37.900 39.000 -0.595 0.000 0.963 251 F HN -0.034 nan 8.300 nan 0.000 0.481 252 W N 0.519 121.679 121.300 -0.234 0.000 2.338 252 W HA -0.133 4.527 4.660 -0.000 0.000 0.304 252 W C 2.853 179.165 176.519 -0.346 0.000 1.212 252 W CA 1.499 58.643 57.345 -0.335 0.000 1.264 252 W CB -0.626 28.725 29.460 -0.180 0.000 1.142 252 W HN -0.012 nan 8.180 nan 0.000 0.512 253 R N -0.052 120.385 120.500 -0.104 0.000 2.083 253 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 253 R C 1.843 178.164 176.300 0.035 0.000 1.137 253 R CA 2.104 58.158 56.100 -0.077 0.000 0.951 253 R CB -0.721 29.497 30.300 -0.136 0.000 0.851 253 R HN 0.140 nan 8.270 nan 0.000 0.434 254 W N 0.354 121.593 121.300 -0.102 0.000 2.825 254 W HA 0.032 4.692 4.660 -0.000 0.000 0.243 254 W C 1.613 178.023 176.519 -0.182 0.000 1.293 254 W CA 0.563 57.835 57.345 -0.122 0.000 1.403 254 W CB -0.729 28.653 29.460 -0.130 0.000 1.134 254 W HN 0.199 nan 8.180 nan 0.000 0.666 255 T N 0.584 115.090 114.554 -0.080 0.000 2.914 255 T HA -0.045 4.305 4.350 -0.000 0.000 0.240 255 T C 1.744 176.433 174.700 -0.019 0.000 1.025 255 T CA 1.325 63.328 62.100 -0.162 0.000 1.198 255 T CB -0.299 68.313 68.868 -0.426 0.000 0.892 255 T HN 0.122 nan 8.240 nan 0.000 0.417 256 M N -0.164 119.443 119.600 0.012 0.000 2.371 256 M HA 0.582 5.062 4.480 -0.000 0.000 0.246 256 M C 1.473 177.868 176.300 0.157 0.000 1.103 256 M CA 0.475 55.815 55.300 0.066 0.000 1.010 256 M CB 0.692 33.300 32.600 0.014 0.000 1.457 256 M HN 0.424 nan 8.290 nan 0.000 0.486 257 G N 1.841 110.724 108.800 0.138 0.000 2.308 257 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 257 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 257 G C -0.003 175.067 174.900 0.284 0.000 1.032 257 G CA 0.219 45.447 45.100 0.213 0.000 0.623 257 G HN 0.735 nan 8.290 nan 0.000 0.506 258 F N 1.174 121.144 119.950 0.034 0.000 2.740 258 F HA 0.867 5.394 4.527 -0.000 0.000 0.357 258 F C -0.136 175.666 175.800 0.004 0.000 1.141 258 F CA -0.615 57.397 58.000 0.020 0.000 1.044 258 F CB 1.124 40.130 39.000 0.010 0.000 1.430 258 F HN 0.454 nan 8.300 nan 0.000 0.518 259 N N 0.651 119.372 118.700 0.034 0.000 3.449 259 N HA 0.702 5.442 4.740 -0.000 0.000 0.312 259 N C -1.753 173.766 175.510 0.015 0.000 1.557 259 N CA -0.474 52.508 53.050 -0.112 0.000 0.864 259 N CB 1.359 39.834 38.487 -0.020 0.000 1.799 259 N HN 1.086 nan 8.380 nan 0.000 0.554 260 A N -0.386 122.429 122.820 -0.007 0.000 2.701 260 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 260 A C -0.777 176.856 177.584 0.083 0.000 1.267 260 A CA 0.048 52.136 52.037 0.085 0.000 0.709 260 A CB 0.712 19.723 19.000 0.018 0.000 1.352 260 A HN 1.039 nan 8.150 nan 0.000 0.519 261 T N -3.487 111.129 114.554 0.104 0.000 2.916 261 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 261 T C 0.862 175.618 174.700 0.094 0.000 1.064 261 T CA -0.005 62.151 62.100 0.093 0.000 1.011 261 T CB 1.174 70.102 68.868 0.101 0.000 1.152 261 T HN 0.677 nan 8.240 nan 0.000 0.510 262 M N 0.827 120.492 119.600 0.109 0.000 2.108 262 M HA -0.117 4.363 4.480 -0.000 0.000 0.257 262 M C 1.997 178.431 176.300 0.224 0.000 1.071 262 M CA 2.161 57.555 55.300 0.156 0.000 1.093 262 M CB -0.896 31.796 32.600 0.152 0.000 1.345 262 M HN 0.932 nan 8.290 nan 0.000 0.403 263 E N -1.685 118.632 120.200 0.195 0.000 2.030 263 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 263 E C 2.061 178.789 176.600 0.214 0.000 0.974 263 E CA 0.956 57.500 56.400 0.240 0.000 0.807 263 E CB -0.697 29.086 29.700 0.138 0.000 0.771 263 E HN 0.540 nan 8.360 nan 0.000 0.451 264 G N 2.005 110.900 108.800 0.159 0.000 2.505 264 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 264 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 264 G C 1.559 176.611 174.900 0.252 0.000 1.145 264 G CA 1.173 46.382 45.100 0.182 0.000 0.761 264 G HN 0.400 nan 8.290 nan 0.000 0.571 265 I N 0.928 121.566 120.570 0.113 0.000 2.248 265 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 265 I C 2.344 178.380 176.117 -0.135 0.000 1.107 265 I CA 1.461 62.734 61.300 -0.044 0.000 1.373 265 I CB -0.595 37.160 38.000 -0.408 0.000 1.055 265 I HN 0.371 nan 8.210 nan 0.000 0.418 266 H N -0.493 118.582 119.070 0.008 0.000 2.524 266 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 266 H C 2.166 177.521 175.328 0.046 0.000 1.016 266 H CA 0.859 56.885 56.048 -0.037 0.000 1.270 266 H CB -0.108 29.621 29.762 -0.054 0.000 1.394 266 H HN 0.314 nan 8.280 nan 0.000 0.568 267 R N -0.708 119.901 120.500 0.182 0.000 2.193 267 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 267 R C 1.070 177.472 176.300 0.170 0.000 1.055 267 R CA 0.901 57.099 56.100 0.163 0.000 0.995 267 R CB 0.035 30.382 30.300 0.079 0.000 0.893 267 R HN 0.378 nan 8.270 nan 0.000 0.459 268 W N 0.721 122.067 121.300 0.077 0.000 2.463 268 W HA 0.053 4.713 4.660 -0.000 0.000 0.316 268 W C 2.534 179.083 176.519 0.051 0.000 1.170 268 W CA 0.979 58.368 57.345 0.072 0.000 1.355 268 W CB -0.925 28.529 29.460 -0.010 0.000 1.159 268 W HN 0.048 nan 8.180 nan 0.000 0.487 269 A N 0.583 123.529 122.820 0.210 0.000 1.954 269 A HA -0.320 4.000 4.320 -0.000 0.000 0.222 269 A C 1.977 179.580 177.584 0.031 0.000 1.199 269 A CA 2.496 54.549 52.037 0.027 0.000 0.657 269 A CB -1.209 17.714 19.000 -0.128 0.000 0.823 269 A HN 0.460 nan 8.150 nan 0.000 0.463 270 I N -2.761 117.841 120.570 0.053 0.000 2.277 270 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 270 I C 2.293 178.375 176.117 -0.059 0.000 1.094 270 I CA 1.333 62.620 61.300 -0.021 0.000 1.393 270 I CB -0.164 37.805 38.000 -0.052 0.000 1.078 270 I HN 0.561 nan 8.210 nan 0.000 0.417 271 W N 0.318 121.605 121.300 -0.021 0.000 2.374 271 W HA -0.224 4.436 4.660 -0.000 0.000 0.288 271 W C 2.449 178.886 176.519 -0.135 0.000 1.218 271 W CA 1.192 58.486 57.345 -0.086 0.000 1.245 271 W CB -0.256 29.123 29.460 -0.134 0.000 1.126 271 W HN 0.233 nan 8.180 nan 0.000 0.545 272 M N 0.947 120.647 119.600 0.165 0.000 2.065 272 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 272 M C 2.150 178.460 176.300 0.016 0.000 1.069 272 M CA 2.512 57.871 55.300 0.098 0.000 1.110 272 M CB -1.056 31.664 32.600 0.200 0.000 1.328 272 M HN -0.059 nan 8.290 nan 0.000 0.405 273 A N -0.411 122.433 122.820 0.040 0.000 1.845 273 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 273 A C 2.252 179.836 177.584 -0.000 0.000 1.195 273 A CA 2.821 54.882 52.037 0.039 0.000 0.616 273 A CB -1.852 17.169 19.000 0.035 0.000 0.832 273 A HN 0.726 nan 8.150 nan 0.000 0.443 274 V N -1.176 118.706 119.914 -0.053 0.000 2.317 274 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 274 V C 2.305 178.366 176.094 -0.055 0.000 1.065 274 V CA 2.277 64.532 62.300 -0.075 0.000 1.049 274 V CB -1.240 30.446 31.823 -0.229 0.000 0.651 274 V HN 0.467 nan 8.190 nan 0.000 0.450 275 L N -0.194 120.945 121.223 -0.140 0.000 2.127 275 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 275 L C 2.710 179.541 176.870 -0.065 0.000 1.089 275 L CA 1.476 56.157 54.840 -0.265 0.000 0.757 275 L CB -0.736 40.720 42.059 -1.005 0.000 0.899 275 L HN 0.291 nan 8.230 nan 0.000 0.434 276 V N 0.089 120.017 119.914 0.023 0.000 2.252 276 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 276 V C 2.687 178.872 176.094 0.152 0.000 1.056 276 V CA 2.613 65.019 62.300 0.175 0.000 1.022 276 V CB -1.034 30.876 31.823 0.145 0.000 0.641 276 V HN 0.698 nan 8.190 nan 0.000 0.445 277 T N -2.214 112.420 114.554 0.133 0.000 2.894 277 T HA 0.021 4.371 4.350 -0.000 0.000 0.258 277 T C 1.900 176.768 174.700 0.280 0.000 1.043 277 T CA 0.857 63.057 62.100 0.167 0.000 1.141 277 T CB -0.397 68.567 68.868 0.160 0.000 0.873 277 T HN 0.292 nan 8.240 nan 0.000 0.449 278 L N 1.926 123.302 121.223 0.254 0.000 1.963 278 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 278 L C 3.337 180.393 176.870 0.310 0.000 1.076 278 L CA 2.354 57.344 54.840 0.251 0.000 0.772 278 L CB -1.580 40.512 42.059 0.054 0.000 0.892 278 L HN 0.531 nan 8.230 nan 0.000 0.435 279 T N -2.563 112.147 114.554 0.260 0.000 2.635 279 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 279 T C 1.874 176.702 174.700 0.213 0.000 1.040 279 T CA 1.379 63.673 62.100 0.324 0.000 1.156 279 T CB -1.398 67.744 68.868 0.456 0.000 0.863 279 T HN 0.460 nan 8.240 nan 0.000 0.430 280 G N 1.148 110.057 108.800 0.182 0.000 2.422 280 G HA2 0.112 4.072 3.960 -0.000 0.000 0.218 280 G HA3 0.112 4.072 3.960 -0.000 0.000 0.218 280 G C 1.754 176.654 174.900 0.000 0.000 1.146 280 G CA 0.732 45.878 45.100 0.076 0.000 0.769 280 G HN 0.715 nan 8.290 nan 0.000 0.547 281 G N 1.247 110.065 108.800 0.030 0.000 2.440 281 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 281 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 281 G C 1.755 176.570 174.900 -0.141 0.000 1.154 281 G CA 0.911 45.805 45.100 -0.343 0.000 0.767 281 G HN 0.459 nan 8.290 nan 0.000 0.552 282 I N 1.220 121.883 120.570 0.155 0.000 2.315 282 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 282 I C 3.045 178.971 176.117 -0.318 0.000 1.117 282 I CA 0.905 62.154 61.300 -0.085 0.000 1.404 282 I CB -0.446 37.321 38.000 -0.390 0.000 1.071 282 I HN 0.240 nan 8.210 nan 0.000 0.419 283 G N 1.404 110.056 108.800 -0.247 0.000 2.402 283 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 283 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 283 G C 1.590 176.500 174.900 0.017 0.000 1.162 283 G CA 0.414 45.468 45.100 -0.077 0.000 0.777 283 G HN 0.169 nan 8.290 nan 0.000 0.539 284 I N 0.466 121.024 120.570 -0.019 0.000 2.353 284 I HA 0.008 4.178 4.170 -0.000 0.000 0.248 284 I C 2.539 178.694 176.117 0.063 0.000 1.119 284 I CA 0.468 61.781 61.300 0.022 0.000 1.417 284 I CB -0.987 36.941 38.000 -0.121 0.000 1.078 284 I HN 0.117 nan 8.210 nan 0.000 0.421 285 L N 0.844 122.049 121.223 -0.030 0.000 2.187 285 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 285 L C 2.214 179.124 176.870 0.067 0.000 1.100 285 L CA 1.731 56.563 54.840 -0.012 0.000 0.765 285 L CB -0.613 41.424 42.059 -0.037 0.000 0.904 285 L HN 0.139 nan 8.230 nan 0.000 0.437 286 L N -1.490 119.806 121.223 0.122 0.000 2.209 286 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 286 L C 1.089 178.078 176.870 0.197 0.000 1.094 286 L CA -0.029 54.922 54.840 0.185 0.000 0.790 286 L CB -0.414 41.838 42.059 0.321 0.000 0.932 286 L HN 0.047 nan 8.230 nan 0.000 0.447 287 S N 0.236 116.122 115.700 0.309 0.000 2.537 287 S HA 0.248 4.718 4.470 -0.000 0.000 0.286 287 S C 1.272 175.920 174.600 0.080 0.000 1.299 287 S CA 0.453 58.788 58.200 0.224 0.000 1.067 287 S CB 0.887 64.228 63.200 0.235 0.000 0.864 287 S HN 0.578 nan 8.310 nan 0.000 0.494 288 G N 2.699 111.597 108.800 0.164 0.000 2.480 288 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.246 288 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.246 288 G C 1.186 176.103 174.900 0.028 0.000 1.073 288 G CA 1.423 46.612 45.100 0.149 0.000 0.643 288 G HN 0.970 nan 8.290 nan 0.000 0.525 289 T N -2.478 112.093 114.554 0.029 0.000 2.978 289 T HA 0.386 4.736 4.350 -0.000 0.000 0.262 289 T C 2.033 176.727 174.700 -0.011 0.000 1.063 289 T CA 2.260 64.366 62.100 0.010 0.000 1.140 289 T CB 0.266 69.150 68.868 0.027 0.000 0.886 289 T HN 0.757 nan 8.240 nan 0.000 0.470 290 V N -0.202 119.692 119.914 -0.034 0.000 3.159 290 V HA 0.358 4.478 4.120 -0.000 0.000 0.234 290 V C 0.330 176.332 176.094 -0.153 0.000 1.313 290 V CA -0.211 62.057 62.300 -0.054 0.000 1.271 290 V CB 1.129 32.948 31.823 -0.006 0.000 1.053 290 V HN 0.296 nan 8.190 nan 0.000 0.476 291 V N 1.754 121.467 119.914 -0.335 0.000 2.328 291 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 291 V C 0.527 176.318 176.094 -0.504 0.000 1.021 291 V CA -0.199 61.729 62.300 -0.620 0.000 0.838 291 V CB 1.065 31.918 31.823 -1.617 0.000 0.999 291 V HN 0.328 nan 8.190 nan 0.000 0.447 292 D N 2.486 122.695 120.400 -0.318 0.000 2.123 292 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 292 D C 0.912 177.043 176.300 -0.281 0.000 0.976 292 D CA 1.390 55.233 54.000 -0.261 0.000 0.831 292 D CB 0.166 40.858 40.800 -0.181 0.000 0.974 292 D HN 0.520 nan 8.370 nan 0.000 0.469 293 N N -0.573 117.976 118.700 -0.250 0.000 2.519 293 N HA 0.024 4.764 4.740 -0.000 0.000 0.286 293 N C -0.351 175.120 175.510 -0.066 0.000 1.079 293 N CA -0.477 52.505 53.050 -0.114 0.000 0.878 293 N CB 0.415 38.895 38.487 -0.012 0.000 1.375 293 N HN -0.012 nan 8.380 nan 0.000 0.514 294 W N 2.129 123.502 121.300 0.121 0.000 2.363 294 W HA -0.152 4.508 4.660 -0.000 0.000 0.296 294 W C 1.695 178.378 176.519 0.274 0.000 1.212 294 W CA 0.600 58.032 57.345 0.146 0.000 1.260 294 W CB -0.296 29.229 29.460 0.108 0.000 1.131 294 W HN 0.665 nan 8.180 nan 0.000 0.530 295 Y N 0.867 121.357 120.300 0.316 0.000 2.049 295 Y HA -0.348 4.202 4.550 -0.000 0.000 0.277 295 Y C 2.380 178.338 175.900 0.097 0.000 1.143 295 Y CA 2.325 60.474 58.100 0.081 0.000 1.115 295 Y CB -1.065 37.359 38.460 -0.061 0.000 0.975 295 Y HN -0.241 nan 8.280 nan 0.000 0.487 296 V N -0.212 119.791 119.914 0.147 0.000 2.222 296 V HA -0.412 3.708 4.120 -0.000 0.000 0.252 296 V C 2.139 178.291 176.094 0.096 0.000 1.060 296 V CA 2.330 64.662 62.300 0.053 0.000 1.027 296 V CB -1.408 30.471 31.823 0.093 0.000 0.644 296 V HN 0.775 nan 8.190 nan 0.000 0.448 297 W N 1.048 122.333 121.300 -0.025 0.000 2.290 297 W HA -0.260 4.400 4.660 -0.000 0.000 0.323 297 W C 2.353 178.909 176.519 0.061 0.000 1.260 297 W CA 2.504 59.852 57.345 0.005 0.000 1.266 297 W CB -0.867 28.535 29.460 -0.097 0.000 1.149 297 W HN 0.307 nan 8.180 nan 0.000 0.482 298 G N -0.255 108.882 108.800 0.562 0.000 2.513 298 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 298 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 298 G C 1.397 176.299 174.900 0.004 0.000 1.160 298 G CA 1.262 46.579 45.100 0.363 0.000 0.767 298 G HN 0.326 nan 8.290 nan 0.000 0.571 299 Q N 0.409 120.094 119.800 -0.192 0.000 2.226 299 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 299 Q C 1.835 177.758 176.000 -0.128 0.000 0.975 299 Q CA 0.872 56.538 55.803 -0.227 0.000 0.866 299 Q CB -0.354 28.200 28.738 -0.306 0.000 0.915 299 Q HN 0.693 nan 8.270 nan 0.000 0.440 300 N N -0.191 118.464 118.700 -0.075 0.000 2.314 300 N HA 0.007 4.747 4.740 -0.000 0.000 0.200 300 N C -0.436 174.827 175.510 -0.412 0.000 1.135 300 N CA -0.049 52.898 53.050 -0.171 0.000 0.835 300 N CB 0.283 38.679 38.487 -0.151 0.000 0.989 300 N HN 0.190 nan 8.380 nan 0.000 0.478 301 H N 0.000 118.850 119.070 -0.367 0.000 2.539 301 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 301 H CA 0.000 55.829 56.048 -0.365 0.000 1.023 301 H CB 0.000 29.337 29.762 -0.708 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496