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 3ldw_1_A DATA FIRST_RESID 34 DATA SEQUENCE LAFFRNMYDK YRDAFLSHLN EYSLEEEIKE HISKYYKLLF DYNCLGGKNN DATA SEQUENCE RGILVILIYE YVKNRXINSS EWEKAACLAW CIEILQAAFL VADDIMDKGE DATA SEQUENCE MRRNKYCWYL LKDVETKNAV NDVLLLYNSI YKLIEIYLRN ESCYVDVIAT DATA SEQUENCE FRDATLKTII GQHLDTNIFS DKYSXXXXEI DVNNINVPEQ PVIDINMINF DATA SEQUENCE GVYKNIVIHK TAYYSFFLPI VCGMLLAGIA VDNLIYKKIE DISMLMGEYF DATA SEQUENCE QIHDDYLDIF GDSTKTGKVG SDIQNNKLTW PLIKTFELCS EPDKIKIVKN DATA SEQUENCE YGKNNLACVK VIDSLYEQYK IRKHYESYEK AQKAKILSAI NELHHEGIEY DATA SEQUENCE VLKYLLEILF TGV 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.947 176.870 0.128 0.000 1.165 34 L CA 0.000 54.845 54.840 0.009 0.000 0.813 34 L CB 0.000 42.070 42.059 0.019 0.000 0.961 35 A N -0.973 121.887 122.820 0.068 0.000 1.930 35 A HA 0.156 4.480 4.320 0.007 0.000 0.215 35 A C 2.062 179.726 177.584 0.134 0.000 1.176 35 A CA 1.574 53.668 52.037 0.096 0.000 0.632 35 A CB -0.519 18.511 19.000 0.049 0.000 0.819 35 A HN 1.195 nan 8.150 nan 0.000 0.445 36 F N -0.273 119.643 119.950 -0.057 0.000 2.095 36 F HA -0.199 4.333 4.527 0.007 0.000 0.298 36 F C 1.920 177.809 175.800 0.147 0.000 1.104 36 F CA 2.125 60.108 58.000 -0.029 0.000 1.232 36 F CB -0.382 38.489 39.000 -0.216 0.000 0.987 36 F HN 0.338 nan 8.300 nan 0.000 0.475 37 F N 1.289 121.393 119.950 0.256 0.000 2.046 37 F HA -0.231 4.300 4.527 0.007 0.000 0.297 37 F C 2.454 178.525 175.800 0.453 0.000 1.123 37 F CA 2.117 60.303 58.000 0.311 0.000 1.199 37 F CB -0.728 38.328 39.000 0.094 0.000 0.972 37 F HN -0.182 nan 8.300 nan 0.000 0.474 38 R N 0.264 120.889 120.500 0.208 0.000 2.083 38 R HA -0.188 4.156 4.340 0.007 0.000 0.237 38 R C 1.873 178.221 176.300 0.081 0.000 1.137 38 R CA 1.767 57.943 56.100 0.126 0.000 0.951 38 R CB -0.673 29.726 30.300 0.165 0.000 0.851 38 R HN 0.362 nan 8.270 nan 0.000 0.434 39 N N -0.003 118.715 118.700 0.029 0.000 2.354 39 N HA -0.029 4.715 4.740 0.007 0.000 0.179 39 N C 1.405 176.823 175.510 -0.153 0.000 1.021 39 N CA 0.952 53.964 53.050 -0.063 0.000 0.887 39 N CB 0.112 38.541 38.487 -0.096 0.000 0.974 39 N HN 0.222 nan 8.380 nan 0.000 0.437 40 M N -0.112 119.393 119.600 -0.159 0.000 2.563 40 M HA 0.011 4.495 4.480 0.007 0.000 0.231 40 M C 1.284 177.384 176.300 -0.334 0.000 1.136 40 M CA -0.001 55.127 55.300 -0.287 0.000 1.026 40 M CB -0.191 32.238 32.600 -0.286 0.000 1.597 40 M HN 0.080 nan 8.290 nan 0.000 0.495 41 Y N 1.962 121.959 120.300 -0.506 0.000 2.081 41 Y HA -0.310 4.244 4.550 0.008 0.000 0.280 41 Y C 1.524 177.002 175.900 -0.703 0.000 1.163 41 Y CA 2.228 59.661 58.100 -1.112 0.000 1.135 41 Y CB -0.349 37.400 38.460 -1.186 0.000 0.970 41 Y HN 0.217 nan 8.280 nan 0.000 0.498 42 D N 0.251 120.261 120.400 -0.651 0.000 2.158 42 D HA -0.215 4.430 4.640 0.007 0.000 0.197 42 D C 2.173 178.139 176.300 -0.558 0.000 0.995 42 D CA 1.715 55.380 54.000 -0.558 0.000 0.846 42 D CB -0.327 40.315 40.800 -0.263 0.000 0.941 42 D HN 0.428 nan 8.370 nan 0.000 0.456 43 K N -0.320 119.732 120.400 -0.580 0.000 2.026 43 K HA -0.188 4.137 4.320 0.007 0.000 0.208 43 K C 1.866 178.094 176.600 -0.620 0.000 1.048 43 K CA 1.162 57.088 56.287 -0.601 0.000 0.929 43 K CB -0.214 31.834 32.500 -0.753 0.000 0.713 43 K HN 0.209 nan 8.250 nan 0.000 0.439 44 Y N 0.724 120.787 120.300 -0.396 0.000 2.263 44 Y HA -0.030 4.524 4.550 0.007 0.000 0.292 44 Y C 2.597 178.260 175.900 -0.396 0.000 1.130 44 Y CA 0.949 58.862 58.100 -0.311 0.000 1.179 44 Y CB -0.481 37.797 38.460 -0.304 0.000 0.998 44 Y HN 0.075 nan 8.280 nan 0.000 0.532 45 R N 0.886 121.029 120.500 -0.595 0.000 2.080 45 R HA -0.182 4.162 4.340 0.007 0.000 0.236 45 R C 1.189 177.229 176.300 -0.434 0.000 1.137 45 R CA 2.208 57.871 56.100 -0.728 0.000 0.943 45 R CB -0.507 29.183 30.300 -1.016 0.000 0.846 45 R HN 0.299 nan 8.270 nan 0.000 0.431 46 D N 0.104 120.294 120.400 -0.350 0.000 2.224 46 D HA -0.050 4.594 4.640 0.007 0.000 0.205 46 D C 1.685 177.895 176.300 -0.150 0.000 0.965 46 D CA 1.157 55.025 54.000 -0.220 0.000 0.852 46 D CB -0.145 40.533 40.800 -0.203 0.000 0.947 46 D HN 0.349 nan 8.370 nan 0.000 0.494 47 A N 0.437 123.193 122.820 -0.108 0.000 1.877 47 A HA -0.164 4.160 4.320 0.007 0.000 0.216 47 A C 2.060 179.646 177.584 0.003 0.000 1.186 47 A CA 0.895 52.925 52.037 -0.011 0.000 0.620 47 A CB -0.913 18.176 19.000 0.148 0.000 0.822 47 A HN 0.238 nan 8.150 nan 0.000 0.443 48 F N 0.601 120.466 119.950 -0.142 0.000 2.146 48 F HA -0.062 4.469 4.527 0.007 0.000 0.298 48 F C 1.920 177.649 175.800 -0.118 0.000 1.096 48 F CA 1.358 59.276 58.000 -0.138 0.000 1.275 48 F CB -0.251 38.599 39.000 -0.250 0.000 1.008 48 F HN 0.121 nan 8.300 nan 0.000 0.480 49 L N -0.859 120.239 121.223 -0.208 0.000 2.042 49 L HA -0.264 4.080 4.340 0.007 0.000 0.210 49 L C 2.738 179.449 176.870 -0.264 0.000 1.076 49 L CA 1.649 56.353 54.840 -0.225 0.000 0.749 49 L CB -1.169 40.828 42.059 -0.103 0.000 0.893 49 L HN 0.193 nan 8.230 nan 0.000 0.432 50 S N -0.882 114.702 115.700 -0.194 0.000 2.383 50 S HA -0.292 4.183 4.470 0.007 0.000 0.229 50 S C 2.029 176.510 174.600 -0.197 0.000 1.030 50 S CA 1.716 59.820 58.200 -0.160 0.000 1.002 50 S CB -0.298 62.838 63.200 -0.106 0.000 0.829 50 S HN 0.621 nan 8.310 nan 0.000 0.467 51 H N 1.002 119.871 119.070 -0.335 0.000 2.352 51 H HA 0.029 4.590 4.556 0.007 0.000 0.299 51 H C 1.819 176.833 175.328 -0.524 0.000 1.097 51 H CA 2.118 57.953 56.048 -0.354 0.000 1.311 51 H CB -0.402 29.133 29.762 -0.378 0.000 1.377 51 H HN 0.395 nan 8.280 nan 0.000 0.504 52 L N -0.016 120.671 121.223 -0.893 0.000 2.156 52 L HA -0.106 4.239 4.340 0.007 0.000 0.208 52 L C 2.364 178.787 176.870 -0.745 0.000 1.095 52 L CA 0.952 55.059 54.840 -1.223 0.000 0.770 52 L CB -0.474 41.058 42.059 -0.879 0.000 0.914 52 L HN 0.438 nan 8.230 nan 0.000 0.439 53 N N 0.589 119.039 118.700 -0.417 0.000 2.520 53 N HA -0.162 4.582 4.740 0.007 0.000 0.185 53 N C 1.321 176.737 175.510 -0.157 0.000 1.068 53 N CA 0.800 53.719 53.050 -0.219 0.000 0.911 53 N CB 0.251 38.647 38.487 -0.151 0.000 0.961 53 N HN 0.487 nan 8.380 nan 0.000 0.446 54 E N -0.773 119.312 120.200 -0.192 0.000 2.442 54 E HA -0.028 4.327 4.350 0.007 0.000 0.195 54 E C -0.209 176.421 176.600 0.051 0.000 1.030 54 E CA -0.084 56.272 56.400 -0.074 0.000 0.869 54 E CB 0.207 29.859 29.700 -0.082 0.000 0.857 54 E HN 0.216 nan 8.360 nan 0.000 0.505 55 Y N 0.906 121.101 120.300 -0.176 0.000 2.550 55 Y HA -0.029 4.525 4.550 0.008 0.000 0.343 55 Y C 1.031 176.886 175.900 -0.075 0.000 1.245 55 Y CA -0.902 57.120 58.100 -0.130 0.000 1.462 55 Y CB 0.556 38.942 38.460 -0.124 0.000 1.340 55 Y HN -0.213 nan 8.280 nan 0.000 0.604 56 S N 4.287 120.028 115.700 0.068 0.000 3.517 56 S HA 0.437 4.911 4.470 0.007 0.000 0.284 56 S C -0.641 173.984 174.600 0.042 0.000 1.260 56 S CA -0.325 57.892 58.200 0.028 0.000 0.975 56 S CB -1.535 61.660 63.200 -0.009 0.000 1.540 56 S HN 0.479 nan 8.310 nan 0.000 0.506 57 L N 2.661 123.919 121.223 0.057 0.000 2.371 57 L HA 0.536 4.880 4.340 0.007 0.000 0.262 57 L C 0.132 177.025 176.870 0.039 0.000 1.006 57 L CA -1.022 53.853 54.840 0.058 0.000 0.818 57 L CB 1.860 43.972 42.059 0.089 0.000 1.354 57 L HN 0.346 nan 8.230 nan 0.000 0.415 58 E N 0.660 120.883 120.200 0.038 0.000 2.392 58 E HA -0.059 4.295 4.350 0.007 0.000 0.264 58 E C 0.153 176.766 176.600 0.021 0.000 1.024 58 E CA -0.085 56.331 56.400 0.027 0.000 0.903 58 E CB 1.179 30.898 29.700 0.032 0.000 0.963 58 E HN 0.430 nan 8.360 nan 0.000 0.432 59 E N 2.474 122.676 120.200 0.004 0.000 2.114 59 E HA -0.281 4.073 4.350 0.007 0.000 0.199 59 E C 1.601 178.180 176.600 -0.034 0.000 1.008 59 E CA 1.657 58.049 56.400 -0.014 0.000 0.810 59 E CB 0.059 29.748 29.700 -0.018 0.000 0.739 59 E HN 0.579 nan 8.360 nan 0.000 0.456 60 E N -0.566 119.613 120.200 -0.034 0.000 2.106 60 E HA -0.156 4.198 4.350 0.007 0.000 0.192 60 E C 2.134 178.679 176.600 -0.091 0.000 0.984 60 E CA 0.997 57.339 56.400 -0.097 0.000 0.806 60 E CB -0.113 29.570 29.700 -0.028 0.000 0.750 60 E HN 0.331 nan 8.360 nan 0.000 0.458 61 I N 0.788 121.402 120.570 0.074 0.000 2.315 61 I HA -0.250 3.925 4.170 0.007 0.000 0.248 61 I C 2.382 178.568 176.117 0.115 0.000 1.117 61 I CA 1.003 62.410 61.300 0.178 0.000 1.404 61 I CB -0.058 38.022 38.000 0.134 0.000 1.071 61 I HN 0.003 nan 8.210 nan 0.000 0.419 62 K N 0.543 120.971 120.400 0.046 0.000 2.097 62 K HA -0.204 4.121 4.320 0.007 0.000 0.206 62 K C 1.970 178.577 176.600 0.012 0.000 1.049 62 K CA 1.452 57.755 56.287 0.026 0.000 0.933 62 K CB -0.120 32.377 32.500 -0.005 0.000 0.717 62 K HN 0.369 nan 8.250 nan 0.000 0.442 63 E N -0.335 119.833 120.200 -0.053 0.000 2.106 63 E HA -0.175 4.179 4.350 0.007 0.000 0.192 63 E C 1.880 178.448 176.600 -0.053 0.000 0.984 63 E CA 1.217 57.561 56.400 -0.093 0.000 0.806 63 E CB -0.072 29.515 29.700 -0.190 0.000 0.750 63 E HN 0.475 nan 8.360 nan 0.000 0.458 64 H N 0.050 119.151 119.070 0.053 0.000 2.357 64 H HA -0.029 4.531 4.556 0.007 0.000 0.301 64 H C 2.120 177.504 175.328 0.094 0.000 1.082 64 H CA 0.871 56.956 56.048 0.061 0.000 1.342 64 H CB 0.197 29.981 29.762 0.036 0.000 1.389 64 H HN 0.080 nan 8.280 nan 0.000 0.511 65 I N 0.086 120.795 120.570 0.232 0.000 2.286 65 I HA -0.244 3.930 4.170 0.007 0.000 0.248 65 I C 2.192 178.505 176.117 0.328 0.000 1.115 65 I CA 1.019 62.480 61.300 0.270 0.000 1.392 65 I CB -0.443 37.719 38.000 0.271 0.000 1.065 65 I HN 0.225 nan 8.210 nan 0.000 0.418 66 S N 0.456 116.280 115.700 0.207 0.000 2.355 66 S HA -0.207 4.268 4.470 0.007 0.000 0.222 66 S C 2.024 176.736 174.600 0.186 0.000 1.031 66 S CA 1.372 59.676 58.200 0.173 0.000 0.993 66 S CB -0.091 63.152 63.200 0.072 0.000 0.859 66 S HN 0.324 nan 8.310 nan 0.000 0.453 67 K N -0.284 120.211 120.400 0.159 0.000 2.032 67 K HA -0.171 4.154 4.320 0.007 0.000 0.209 67 K C 2.061 178.763 176.600 0.170 0.000 1.048 67 K CA 1.571 57.946 56.287 0.146 0.000 0.927 67 K CB -0.318 32.266 32.500 0.139 0.000 0.712 67 K HN 0.420 nan 8.250 nan 0.000 0.441 68 Y N -0.270 120.065 120.300 0.059 0.000 2.114 68 Y HA -0.270 4.285 4.550 0.008 0.000 0.284 68 Y C 1.797 177.700 175.900 0.004 0.000 1.143 68 Y CA 1.771 59.857 58.100 -0.024 0.000 1.135 68 Y CB -0.174 38.153 38.460 -0.221 0.000 0.980 68 Y HN 0.104 nan 8.280 nan 0.000 0.499 69 Y N 0.490 121.023 120.300 0.388 0.000 2.373 69 Y HA -0.110 4.444 4.550 0.007 0.000 0.293 69 Y C 2.500 178.609 175.900 0.349 0.000 1.129 69 Y CA 1.408 59.736 58.100 0.380 0.000 1.226 69 Y CB -0.570 38.165 38.460 0.458 0.000 1.000 69 Y HN 0.101 nan 8.280 nan 0.000 0.549 70 K N 0.223 120.835 120.400 0.354 0.000 2.026 70 K HA -0.215 4.109 4.320 0.007 0.000 0.208 70 K C 2.058 178.791 176.600 0.222 0.000 1.048 70 K CA 1.492 57.931 56.287 0.254 0.000 0.929 70 K CB -0.468 32.121 32.500 0.149 0.000 0.713 70 K HN 0.255 nan 8.250 nan 0.000 0.439 71 L N 1.485 122.787 121.223 0.133 0.000 2.046 71 L HA -0.128 4.216 4.340 0.007 0.000 0.208 71 L C 2.186 179.013 176.870 -0.072 0.000 1.077 71 L CA 1.322 56.213 54.840 0.085 0.000 0.747 71 L CB -0.657 41.452 42.059 0.083 0.000 0.896 71 L HN 0.320 nan 8.230 nan 0.000 0.432 72 L N -1.347 119.726 121.223 -0.251 0.000 2.079 72 L HA -0.215 4.129 4.340 0.007 0.000 0.210 72 L C 2.128 178.727 176.870 -0.452 0.000 1.081 72 L CA 1.900 56.321 54.840 -0.699 0.000 0.752 72 L CB -0.704 41.129 42.059 -0.377 0.000 0.896 72 L HN 0.211 nan 8.230 nan 0.000 0.433 73 F N 0.046 119.960 119.950 -0.060 0.000 2.098 73 F HA -0.126 4.405 4.527 0.007 0.000 0.294 73 F C 2.323 178.174 175.800 0.086 0.000 1.107 73 F CA 1.625 59.652 58.000 0.045 0.000 1.234 73 F CB -0.685 38.381 39.000 0.110 0.000 1.002 73 F HN 0.115 nan 8.300 nan 0.000 0.472 74 D N -0.884 119.692 120.400 0.292 0.000 2.104 74 D HA -0.258 4.386 4.640 0.007 0.000 0.194 74 D C 2.031 178.361 176.300 0.050 0.000 0.994 74 D CA 1.499 55.588 54.000 0.148 0.000 0.830 74 D CB -0.927 39.962 40.800 0.148 0.000 0.959 74 D HN 0.277 nan 8.370 nan 0.000 0.452 75 Y N 1.176 121.437 120.300 -0.066 0.000 2.224 75 Y HA -0.144 4.411 4.550 0.008 0.000 0.289 75 Y C 1.732 177.577 175.900 -0.091 0.000 1.146 75 Y CA 1.419 59.477 58.100 -0.069 0.000 1.182 75 Y CB 0.187 38.598 38.460 -0.082 0.000 0.983 75 Y HN -0.026 nan 8.280 nan 0.000 0.524 76 N N -2.435 116.251 118.700 -0.023 0.000 2.294 76 N HA 0.010 4.754 4.740 0.007 0.000 0.186 76 N C 1.145 176.666 175.510 0.018 0.000 1.107 76 N CA 0.798 53.826 53.050 -0.037 0.000 0.884 76 N CB 0.032 38.416 38.487 -0.172 0.000 1.030 76 N HN 0.299 nan 8.380 nan 0.000 0.482 77 C N 0.663 120.000 119.300 0.062 0.000 2.590 77 C HA 0.367 4.832 4.460 0.007 0.000 0.272 77 C C 1.180 176.251 174.990 0.135 0.000 1.338 77 C CA -0.327 58.802 59.018 0.185 0.000 1.746 77 C CB -0.371 27.585 27.740 0.359 0.000 2.020 77 C HN 0.165 nan 8.230 nan 0.000 0.531 78 L N 0.226 121.430 121.223 -0.030 0.000 2.352 78 L HA 0.668 5.012 4.340 0.007 0.000 0.269 78 L C 1.248 178.091 176.870 -0.046 0.000 1.034 78 L CA 0.593 55.387 54.840 -0.076 0.000 0.806 78 L CB 0.787 42.706 42.059 -0.234 0.000 1.244 78 L HN 0.354 nan 8.230 nan 0.000 0.447 79 G N 0.590 109.378 108.800 -0.021 0.000 2.213 79 G HA2 -0.177 3.788 3.960 0.007 0.000 0.226 79 G HA3 -0.177 3.788 3.960 0.007 0.000 0.226 79 G C 0.376 175.290 174.900 0.023 0.000 0.992 79 G CA -0.237 44.852 45.100 -0.018 0.000 0.632 79 G HN 1.026 nan 8.290 nan 0.000 0.511 80 G N -0.541 108.293 108.800 0.056 0.000 2.543 80 G HA2 0.545 4.509 3.960 0.007 0.000 0.290 80 G HA3 0.545 4.509 3.960 0.007 0.000 0.290 80 G C 0.834 175.782 174.900 0.081 0.000 1.310 80 G CA 0.313 45.460 45.100 0.078 0.000 1.025 80 G HN 0.256 nan 8.290 nan 0.000 0.502 81 K N -0.557 119.892 120.400 0.083 0.000 2.217 81 K HA -0.033 4.291 4.320 0.007 0.000 0.202 81 K C 0.585 177.208 176.600 0.039 0.000 1.051 81 K CA 0.905 57.230 56.287 0.064 0.000 0.952 81 K CB -0.126 32.417 32.500 0.071 0.000 0.736 81 K HN 0.631 nan 8.250 nan 0.000 0.453 82 N N 0.333 119.055 118.700 0.036 0.000 2.747 82 N HA -0.188 4.556 4.740 0.007 0.000 0.249 82 N C 0.124 175.551 175.510 -0.139 0.000 1.107 82 N CA 0.229 53.280 53.050 0.001 0.000 0.707 82 N CB -0.889 37.684 38.487 0.144 0.000 1.054 82 N HN 0.226 nan 8.380 nan 0.000 0.555 83 N N 0.592 119.206 118.700 -0.145 0.000 2.104 83 N HA -0.110 4.634 4.740 0.007 0.000 0.190 83 N C 1.676 177.004 175.510 -0.303 0.000 1.024 83 N CA 1.349 54.259 53.050 -0.233 0.000 0.853 83 N CB -0.063 38.265 38.487 -0.265 0.000 1.008 83 N HN 0.516 nan 8.380 nan 0.000 0.424 84 R N -0.026 120.296 120.500 -0.297 0.000 2.066 84 R HA -0.009 4.335 4.340 0.007 0.000 0.232 84 R C 2.408 178.529 176.300 -0.299 0.000 1.131 84 R CA 1.361 57.281 56.100 -0.301 0.000 0.955 84 R CB -0.669 29.491 30.300 -0.232 0.000 0.851 84 R HN 0.227 nan 8.270 nan 0.000 0.432 85 G N 1.088 109.672 108.800 -0.361 0.000 2.421 85 G HA2 -0.229 3.735 3.960 0.007 0.000 0.216 85 G HA3 -0.229 3.735 3.960 0.007 0.000 0.216 85 G C 1.460 175.838 174.900 -0.870 0.000 1.171 85 G CA 0.624 45.367 45.100 -0.595 0.000 0.775 85 G HN 0.149 nan 8.290 nan 0.000 0.543 86 I N 0.085 120.132 120.570 -0.872 0.000 2.264 86 I HA -0.140 4.035 4.170 0.007 0.000 0.248 86 I C 2.546 178.486 176.117 -0.296 0.000 1.111 86 I CA 0.452 61.394 61.300 -0.598 0.000 1.382 86 I CB -0.112 37.660 38.000 -0.381 0.000 1.060 86 I HN 0.147 nan 8.210 nan 0.000 0.418 87 L N 0.273 121.339 121.223 -0.261 0.000 2.083 87 L HA -0.158 4.186 4.340 0.007 0.000 0.209 87 L C 2.399 179.206 176.870 -0.106 0.000 1.083 87 L CA 1.752 56.493 54.840 -0.164 0.000 0.752 87 L CB -0.505 41.438 42.059 -0.195 0.000 0.899 87 L HN 0.003 nan 8.230 nan 0.000 0.433 88 V N -0.345 119.486 119.914 -0.139 0.000 2.261 88 V HA -0.302 3.822 4.120 0.007 0.000 0.246 88 V C 2.538 178.666 176.094 0.058 0.000 1.047 88 V CA 1.704 63.970 62.300 -0.058 0.000 1.015 88 V CB -0.627 31.145 31.823 -0.084 0.000 0.642 88 V HN 0.331 nan 8.190 nan 0.000 0.446 89 I N -0.255 120.338 120.570 0.039 0.000 2.127 89 I HA -0.248 3.927 4.170 0.007 0.000 0.241 89 I C 2.388 178.711 176.117 0.344 0.000 1.075 89 I CA 1.948 63.392 61.300 0.241 0.000 1.334 89 I CB -1.106 36.923 38.000 0.047 0.000 1.040 89 I HN 0.280 nan 8.210 nan 0.000 0.405 90 L N -0.241 121.106 121.223 0.208 0.000 2.027 90 L HA -0.186 4.158 4.340 0.007 0.000 0.206 90 L C 2.589 179.649 176.870 0.316 0.000 1.074 90 L CA 0.887 55.906 54.840 0.297 0.000 0.745 90 L CB -0.454 41.712 42.059 0.178 0.000 0.898 90 L HN 0.134 nan 8.230 nan 0.000 0.433 91 I N -0.661 120.009 120.570 0.167 0.000 2.163 91 I HA -0.348 3.826 4.170 0.007 0.000 0.243 91 I C 2.563 178.769 176.117 0.149 0.000 1.085 91 I CA 1.799 63.166 61.300 0.112 0.000 1.347 91 I CB -0.940 37.069 38.000 0.015 0.000 1.044 91 I HN 0.266 nan 8.210 nan 0.000 0.408 92 Y N 1.787 122.120 120.300 0.054 0.000 2.128 92 Y HA -0.287 4.267 4.550 0.007 0.000 0.284 92 Y C 2.748 178.631 175.900 -0.029 0.000 1.154 92 Y CA 2.339 60.434 58.100 -0.008 0.000 1.149 92 Y CB -0.390 38.046 38.460 -0.040 0.000 0.976 92 Y HN 0.247 nan 8.280 nan 0.000 0.505 93 E N -1.085 119.164 120.200 0.080 0.000 2.058 93 E HA -0.274 4.081 4.350 0.007 0.000 0.194 93 E C 1.646 178.144 176.600 -0.170 0.000 0.997 93 E CA 1.760 58.141 56.400 -0.032 0.000 0.801 93 E CB -0.464 29.403 29.700 0.279 0.000 0.746 93 E HN 0.659 nan 8.360 nan 0.000 0.450 94 Y N -0.830 119.481 120.300 0.019 0.000 2.529 94 Y HA 0.000 4.554 4.550 0.007 0.000 0.290 94 Y C 1.690 177.626 175.900 0.059 0.000 1.177 94 Y CA -0.100 58.027 58.100 0.044 0.000 1.305 94 Y CB 0.663 39.195 38.460 0.119 0.000 1.047 94 Y HN -0.004 nan 8.280 nan 0.000 0.522 95 V N -1.065 118.883 119.914 0.057 0.000 2.575 95 V HA -0.041 4.083 4.120 0.007 0.000 0.242 95 V C 1.225 177.279 176.094 -0.067 0.000 1.045 95 V CA 0.779 63.108 62.300 0.047 0.000 1.065 95 V CB -0.041 31.750 31.823 -0.054 0.000 0.717 95 V HN 0.009 nan 8.190 nan 0.000 0.467 96 K N 1.523 121.769 120.400 -0.257 0.000 2.107 96 K HA 0.320 4.644 4.320 0.007 0.000 0.251 96 K C 0.113 176.573 176.600 -0.233 0.000 1.012 96 K CA 0.515 56.615 56.287 -0.312 0.000 0.920 96 K CB 0.277 32.430 32.500 -0.578 0.000 1.033 96 K HN 0.357 nan 8.250 nan 0.000 0.478 97 N N 0.957 119.538 118.700 -0.198 0.000 2.707 97 N HA 0.347 5.091 4.740 0.007 0.000 0.235 97 N C 0.353 175.767 175.510 -0.160 0.000 1.028 97 N CA -0.216 52.739 53.050 -0.159 0.000 0.906 97 N CB 0.312 38.729 38.487 -0.116 0.000 1.131 97 N HN 0.622 nan 8.380 nan 0.000 0.509 101 N N 3.005 121.638 118.700 -0.111 0.000 2.408 101 N HA 0.293 5.037 4.740 0.007 0.000 0.260 101 N C 1.026 176.560 175.510 0.041 0.000 1.242 101 N CA -0.046 53.008 53.050 0.006 0.000 0.959 101 N CB 0.885 39.379 38.487 0.011 0.000 1.201 101 N HN 0.585 nan 8.380 nan 0.000 0.511 102 S N -0.655 115.128 115.700 0.138 0.000 2.400 102 S HA -0.260 4.214 4.470 0.007 0.000 0.232 102 S C 1.831 176.541 174.600 0.184 0.000 1.025 102 S CA 1.224 59.536 58.200 0.188 0.000 0.993 102 S CB -0.997 62.359 63.200 0.260 0.000 0.808 102 S HN 0.705 nan 8.310 nan 0.000 0.478 103 S N 1.579 117.358 115.700 0.131 0.000 2.383 103 S HA -0.103 4.372 4.470 0.007 0.000 0.227 103 S C 1.842 176.493 174.600 0.084 0.000 1.026 103 S CA 1.169 59.447 58.200 0.130 0.000 0.981 103 S CB -0.512 62.743 63.200 0.093 0.000 0.818 103 S HN 0.712 nan 8.310 nan 0.000 0.472 104 E N -0.627 119.567 120.200 -0.009 0.000 2.152 104 E HA -0.060 4.295 4.350 0.007 0.000 0.192 104 E C 1.631 178.108 176.600 -0.206 0.000 0.983 104 E CA 0.982 57.320 56.400 -0.103 0.000 0.818 104 E CB -0.183 29.441 29.700 -0.127 0.000 0.758 104 E HN 0.720 nan 8.360 nan 0.000 0.467 105 W N 1.516 122.720 121.300 -0.161 0.000 2.418 105 W HA -0.093 4.572 4.660 0.009 0.000 0.292 105 W C 2.320 178.793 176.519 -0.076 0.000 1.213 105 W CA 0.486 57.604 57.345 -0.378 0.000 1.283 105 W CB 0.203 28.986 29.460 -1.128 0.000 1.119 105 W HN 0.123 nan 8.180 nan 0.000 0.542 106 E N 1.060 121.489 120.200 0.382 0.000 2.118 106 E HA -0.248 4.106 4.350 0.007 0.000 0.195 106 E C 1.794 178.558 176.600 0.275 0.000 0.992 106 E CA 1.403 58.109 56.400 0.511 0.000 0.804 106 E CB -0.021 29.927 29.700 0.413 0.000 0.741 106 E HN 0.271 nan 8.360 nan 0.000 0.458 107 K N -0.123 120.355 120.400 0.131 0.000 2.116 107 K HA -0.011 4.313 4.320 0.007 0.000 0.203 107 K C 2.175 178.725 176.600 -0.083 0.000 1.052 107 K CA 0.832 57.136 56.287 0.027 0.000 0.952 107 K CB -0.025 32.472 32.500 -0.006 0.000 0.729 107 K HN 0.095 nan 8.250 nan 0.000 0.446 108 A N 1.688 124.409 122.820 -0.164 0.000 1.898 108 A HA -0.059 4.265 4.320 0.007 0.000 0.216 108 A C 2.371 179.982 177.584 0.046 0.000 1.181 108 A CA 1.731 53.653 52.037 -0.191 0.000 0.620 108 A CB -0.624 18.180 19.000 -0.326 0.000 0.819 108 A HN 0.304 nan 8.150 nan 0.000 0.442 109 A N -1.236 121.729 122.820 0.240 0.000 2.067 109 A HA -0.113 4.211 4.320 0.007 0.000 0.219 109 A C 2.289 179.824 177.584 -0.081 0.000 1.158 109 A CA 1.472 53.720 52.037 0.352 0.000 0.661 109 A CB -1.265 18.192 19.000 0.761 0.000 0.801 109 A HN 0.787 nan 8.150 nan 0.000 0.452 110 C N -0.975 118.052 119.300 -0.455 0.000 2.462 110 C HA -0.045 4.419 4.460 0.007 0.000 0.278 110 C C 2.411 177.204 174.990 -0.327 0.000 1.253 110 C CA 1.342 59.814 59.018 -0.910 0.000 1.713 110 C CB -1.341 26.036 27.740 -0.605 0.000 2.049 110 C HN 0.476 nan 8.230 nan 0.000 0.477 111 L N 1.800 122.951 121.223 -0.120 0.000 2.079 111 L HA -0.007 4.337 4.340 0.007 0.000 0.210 111 L C 2.882 179.798 176.870 0.078 0.000 1.081 111 L CA 2.290 57.152 54.840 0.037 0.000 0.752 111 L CB -1.312 40.778 42.059 0.051 0.000 0.896 111 L HN 0.486 nan 8.230 nan 0.000 0.433 112 A N -1.842 120.985 122.820 0.012 0.000 1.877 112 A HA -0.255 4.069 4.320 0.007 0.000 0.216 112 A C 2.178 179.779 177.584 0.028 0.000 1.186 112 A CA 1.746 53.764 52.037 -0.032 0.000 0.620 112 A CB -1.204 17.754 19.000 -0.069 0.000 0.822 112 A HN 0.554 nan 8.150 nan 0.000 0.443 113 W N -0.946 120.463 121.300 0.182 0.000 2.467 113 W HA -0.101 4.562 4.660 0.006 0.000 0.275 113 W C 2.473 179.048 176.519 0.092 0.000 1.239 113 W CA 0.724 58.160 57.345 0.150 0.000 1.266 113 W CB -0.367 29.094 29.460 0.001 0.000 1.112 113 W HN 0.351 nan 8.180 nan 0.000 0.576 114 C N -0.222 119.199 119.300 0.202 0.000 2.435 114 C HA -0.150 4.314 4.460 0.007 0.000 0.279 114 C C 2.410 177.560 174.990 0.266 0.000 1.321 114 C CA 0.723 59.807 59.018 0.111 0.000 1.752 114 C CB -1.272 26.412 27.740 -0.094 0.000 1.959 114 C HN 0.290 nan 8.230 nan 0.000 0.500 115 I N 0.291 121.038 120.570 0.296 0.000 2.716 115 I HA -0.068 4.107 4.170 0.007 0.000 0.259 115 I C 2.372 178.615 176.117 0.210 0.000 1.172 115 I CA 0.981 62.427 61.300 0.245 0.000 1.478 115 I CB -0.585 37.464 38.000 0.082 0.000 1.104 115 I HN 0.300 nan 8.210 nan 0.000 0.439 116 E N 1.155 121.483 120.200 0.214 0.000 2.158 116 E HA -0.061 4.293 4.350 0.007 0.000 0.191 116 E C 2.281 179.062 176.600 0.302 0.000 0.982 116 E CA 1.028 57.583 56.400 0.259 0.000 0.823 116 E CB 0.019 29.898 29.700 0.297 0.000 0.766 116 E HN 0.524 nan 8.360 nan 0.000 0.468 117 I N 0.589 121.341 120.570 0.303 0.000 2.286 117 I HA -0.227 3.947 4.170 0.007 0.000 0.245 117 I C 2.386 178.549 176.117 0.076 0.000 1.104 117 I CA 0.409 61.831 61.300 0.204 0.000 1.397 117 I CB -0.133 37.988 38.000 0.203 0.000 1.072 117 I HN 0.059 nan 8.210 nan 0.000 0.417 118 L N 0.850 122.127 121.223 0.089 0.000 2.046 118 L HA -0.245 4.100 4.340 0.007 0.000 0.208 118 L C 2.538 179.353 176.870 -0.092 0.000 1.077 118 L CA 1.902 56.712 54.840 -0.050 0.000 0.747 118 L CB -0.712 41.412 42.059 0.107 0.000 0.896 118 L HN 0.238 nan 8.230 nan 0.000 0.432 119 Q N -0.211 119.699 119.800 0.184 0.000 2.061 119 Q HA -0.191 4.153 4.340 0.007 0.000 0.204 119 Q C 2.152 178.261 176.000 0.183 0.000 0.984 119 Q CA 2.390 58.380 55.803 0.312 0.000 0.846 119 Q CB -0.549 28.388 28.738 0.332 0.000 0.902 119 Q HN 0.548 nan 8.270 nan 0.000 0.421 120 A N 0.668 123.558 122.820 0.115 0.000 1.873 120 A HA -0.139 4.185 4.320 0.007 0.000 0.218 120 A C 2.379 179.966 177.584 0.006 0.000 1.193 120 A CA 2.448 54.517 52.037 0.054 0.000 0.629 120 A CB -1.523 17.485 19.000 0.012 0.000 0.826 120 A HN 0.622 nan 8.150 nan 0.000 0.447 121 A N -1.019 121.763 122.820 -0.063 0.000 1.865 121 A HA -0.052 4.272 4.320 0.007 0.000 0.217 121 A C 1.949 179.530 177.584 -0.004 0.000 1.191 121 A CA 1.835 53.819 52.037 -0.088 0.000 0.623 121 A CB -0.863 18.030 19.000 -0.178 0.000 0.826 121 A HN 0.456 nan 8.150 nan 0.000 0.444 122 F N 0.076 120.012 119.950 -0.024 0.000 2.171 122 F HA -0.095 4.436 4.527 0.007 0.000 0.300 122 F C 2.169 177.959 175.800 -0.016 0.000 1.090 122 F CA 0.791 58.739 58.000 -0.087 0.000 1.293 122 F CB -0.804 38.026 39.000 -0.283 0.000 1.013 122 F HN 0.094 nan 8.300 nan 0.000 0.486 123 L N -1.275 120.079 121.223 0.218 0.000 2.109 123 L HA -0.142 4.203 4.340 0.007 0.000 0.207 123 L C 2.364 179.330 176.870 0.160 0.000 1.086 123 L CA 0.498 55.446 54.840 0.180 0.000 0.760 123 L CB -0.818 41.350 42.059 0.182 0.000 0.910 123 L HN -0.053 nan 8.230 nan 0.000 0.437 124 V N 0.461 120.466 119.914 0.150 0.000 2.295 124 V HA -0.297 3.827 4.120 0.007 0.000 0.246 124 V C 2.783 178.959 176.094 0.136 0.000 1.049 124 V CA 1.982 64.391 62.300 0.182 0.000 1.024 124 V CB -0.785 31.132 31.823 0.156 0.000 0.648 124 V HN 0.478 nan 8.190 nan 0.000 0.447 125 A N -0.050 122.834 122.820 0.107 0.000 1.930 125 A HA -0.271 4.053 4.320 0.007 0.000 0.217 125 A C 2.026 179.620 177.584 0.016 0.000 1.175 125 A CA 2.035 54.108 52.037 0.061 0.000 0.627 125 A CB -0.682 18.375 19.000 0.094 0.000 0.815 125 A HN 0.636 nan 8.150 nan 0.000 0.443 126 D N -0.156 120.274 120.400 0.050 0.000 2.117 126 D HA -0.170 4.475 4.640 0.007 0.000 0.197 126 D C 1.219 177.516 176.300 -0.004 0.000 0.987 126 D CA 1.610 55.627 54.000 0.029 0.000 0.829 126 D CB -0.128 40.712 40.800 0.067 0.000 0.961 126 D HN 0.347 nan 8.370 nan 0.000 0.460 127 D N -0.408 120.000 120.400 0.014 0.000 2.219 127 D HA -0.073 4.571 4.640 0.007 0.000 0.205 127 D C 2.192 178.286 176.300 -0.343 0.000 0.970 127 D CA 0.455 54.455 54.000 0.001 0.000 0.851 127 D CB -0.053 40.868 40.800 0.203 0.000 0.943 127 D HN 0.420 nan 8.370 nan 0.000 0.488 128 I N 0.438 120.703 120.570 -0.507 0.000 2.163 128 I HA -0.233 3.941 4.170 0.007 0.000 0.240 128 I C 2.535 178.447 176.117 -0.342 0.000 1.081 128 I CA 0.846 61.697 61.300 -0.749 0.000 1.353 128 I CB -0.214 37.539 38.000 -0.411 0.000 1.054 128 I HN -0.079 nan 8.210 nan 0.000 0.407 129 M N 0.115 119.611 119.600 -0.173 0.000 2.159 129 M HA -0.199 4.286 4.480 0.007 0.000 0.263 129 M C 0.905 177.166 176.300 -0.065 0.000 1.063 129 M CA 1.625 56.871 55.300 -0.090 0.000 1.110 129 M CB -0.456 32.113 32.600 -0.053 0.000 1.374 129 M HN 0.162 nan 8.290 nan 0.000 0.411 130 D N 0.093 120.461 120.400 -0.053 0.000 2.340 130 D HA 0.096 4.740 4.640 0.007 0.000 0.217 130 D C -0.140 176.167 176.300 0.011 0.000 1.081 130 D CA 0.168 54.161 54.000 -0.012 0.000 0.842 130 D CB 0.036 40.843 40.800 0.010 0.000 0.934 130 D HN 0.180 nan 8.370 nan 0.000 0.511 131 K N 0.375 120.772 120.400 -0.004 0.000 3.148 131 K HA -0.135 4.189 4.320 0.007 0.000 0.267 131 K C 0.656 177.367 176.600 0.185 0.000 0.996 131 K CA 0.448 56.796 56.287 0.101 0.000 0.737 131 K CB -1.565 30.984 32.500 0.082 0.000 1.308 131 K HN 0.252 nan 8.250 nan 0.000 0.470 132 G N 0.572 109.504 108.800 0.219 0.000 2.491 132 G HA2 0.076 4.040 3.960 0.007 0.000 0.238 132 G HA3 0.076 4.040 3.960 0.007 0.000 0.238 132 G C 0.521 175.594 174.900 0.287 0.000 1.277 132 G CA -0.354 44.891 45.100 0.241 0.000 0.851 132 G HN 0.439 nan 8.290 nan 0.000 0.573 133 E N 0.277 120.590 120.200 0.189 0.000 2.175 133 E HA 0.167 4.521 4.350 0.007 0.000 0.195 133 E C 0.364 177.087 176.600 0.205 0.000 0.934 133 E CA 0.244 56.743 56.400 0.166 0.000 0.870 133 E CB 0.282 30.056 29.700 0.123 0.000 0.838 133 E HN 0.393 nan 8.360 nan 0.000 0.474 134 M N 0.311 120.010 119.600 0.164 0.000 2.464 134 M HA 0.393 4.877 4.480 0.007 0.000 0.308 134 M C -1.508 174.868 176.300 0.128 0.000 1.127 134 M CA -0.525 54.857 55.300 0.136 0.000 0.913 134 M CB 2.203 34.845 32.600 0.070 0.000 1.689 134 M HN -0.231 nan 8.290 nan 0.000 0.445 135 R N 1.755 122.329 120.500 0.122 0.000 2.510 135 R HA 0.595 4.939 4.340 0.007 0.000 0.294 135 R C -0.855 175.471 176.300 0.043 0.000 1.056 135 R CA -0.262 55.903 56.100 0.108 0.000 0.918 135 R CB 0.839 31.240 30.300 0.167 0.000 1.187 135 R HN 0.720 nan 8.270 nan 0.000 0.437 136 R N 3.799 124.315 120.500 0.027 0.000 3.516 136 R HA -0.325 4.019 4.340 0.007 0.000 0.271 136 R C -0.410 175.864 176.300 -0.043 0.000 1.098 136 R CA 0.818 56.914 56.100 -0.007 0.000 0.732 136 R CB -1.631 28.656 30.300 -0.022 0.000 1.152 136 R HN 0.979 nan 8.270 nan 0.000 0.455 137 N N -1.364 117.316 118.700 -0.033 0.000 2.828 137 N HA -0.174 4.571 4.740 0.007 0.000 0.248 137 N C -0.638 174.805 175.510 -0.111 0.000 1.044 137 N CA 2.009 55.023 53.050 -0.060 0.000 0.851 137 N CB -0.281 38.174 38.487 -0.053 0.000 1.136 137 N HN 0.549 nan 8.380 nan 0.000 0.572 138 K N -0.289 120.050 120.400 -0.101 0.000 2.281 138 K HA 0.397 4.721 4.320 0.007 0.000 0.242 138 K C -0.266 176.355 176.600 0.036 0.000 0.971 138 K CA -0.607 55.614 56.287 -0.109 0.000 0.834 138 K CB 1.086 33.463 32.500 -0.205 0.000 1.181 138 K HN -0.020 nan 8.250 nan 0.000 0.435 139 Y N 0.278 120.693 120.300 0.192 0.000 2.480 139 Y HA -0.040 4.516 4.550 0.009 0.000 0.338 139 Y C 0.727 176.794 175.900 0.278 0.000 1.220 139 Y CA -0.804 57.397 58.100 0.168 0.000 1.430 139 Y CB 0.435 38.957 38.460 0.103 0.000 1.311 139 Y HN 0.434 nan 8.280 nan 0.000 0.575 140 C N 3.866 123.394 119.300 0.381 0.000 2.634 140 C HA -0.194 4.270 4.460 0.007 0.000 0.417 140 C C 2.000 177.223 174.990 0.388 0.000 1.334 140 C CA -0.811 58.453 59.018 0.409 0.000 1.829 140 C CB -0.307 27.691 27.740 0.429 0.000 2.665 140 C HN 1.101 nan 8.230 nan 0.000 0.614 141 W N 2.370 123.834 121.300 0.272 0.000 2.318 141 W HA -0.235 4.429 4.660 0.006 0.000 0.313 141 W C 2.108 178.659 176.519 0.054 0.000 1.221 141 W CA 2.271 59.670 57.345 0.090 0.000 1.266 141 W CB -0.460 29.082 29.460 0.138 0.000 1.150 141 W HN 1.016 nan 8.180 nan 0.000 0.496 142 Y N -0.025 120.342 120.300 0.112 0.000 2.403 142 Y HA -0.106 4.448 4.550 0.007 0.000 0.291 142 Y C 2.064 177.916 175.900 -0.080 0.000 1.143 142 Y CA 1.456 59.545 58.100 -0.018 0.000 1.257 142 Y CB -1.203 37.304 38.460 0.078 0.000 0.984 142 Y HN -0.115 nan 8.280 nan 0.000 0.550 143 L N 0.234 121.000 121.223 -0.762 0.000 2.240 143 L HA -0.006 4.338 4.340 0.007 0.000 0.211 143 L C 0.275 176.891 176.870 -0.424 0.000 1.106 143 L CA -0.175 54.250 54.840 -0.691 0.000 0.793 143 L CB -0.265 41.423 42.059 -0.617 0.000 0.927 143 L HN 0.145 nan 8.230 nan 0.000 0.446 144 L N 1.003 121.997 121.223 -0.381 0.000 2.499 144 L HA -0.041 4.303 4.340 0.007 0.000 0.273 144 L C 1.463 178.142 176.870 -0.317 0.000 1.195 144 L CA 0.572 55.197 54.840 -0.357 0.000 0.882 144 L CB 0.025 41.810 42.059 -0.458 0.000 1.133 144 L HN 0.020 nan 8.230 nan 0.000 0.483 145 K N 1.606 121.860 120.400 -0.244 0.000 2.280 145 K HA -0.098 4.226 4.320 0.007 0.000 0.202 145 K C 0.922 177.420 176.600 -0.170 0.000 1.047 145 K CA 0.875 57.051 56.287 -0.184 0.000 0.942 145 K CB 0.053 32.467 32.500 -0.145 0.000 0.739 145 K HN 0.557 nan 8.250 nan 0.000 0.457 146 D N 0.041 120.321 120.400 -0.200 0.000 2.347 146 D HA -0.032 4.612 4.640 0.007 0.000 0.213 146 D C 1.599 177.785 176.300 -0.190 0.000 0.985 146 D CA 0.421 54.321 54.000 -0.166 0.000 0.879 146 D CB 0.563 41.275 40.800 -0.147 0.000 0.919 146 D HN -0.066 nan 8.370 nan 0.000 0.526 147 V N -0.175 119.546 119.914 -0.322 0.000 3.204 147 V HA 0.108 4.233 4.120 0.007 0.000 0.218 147 V C 0.384 176.349 176.094 -0.216 0.000 1.159 147 V CA -0.056 62.019 62.300 -0.375 0.000 1.282 147 V CB -0.027 31.220 31.823 -0.959 0.000 1.225 147 V HN 0.089 nan 8.190 nan 0.000 0.509 148 E N -0.567 119.501 120.200 -0.220 0.000 9.197 148 E HA -0.213 4.141 4.350 0.007 0.000 0.478 148 E C 0.734 177.348 176.600 0.022 0.000 1.409 148 E CA 0.487 56.832 56.400 -0.091 0.000 2.454 148 E CB -0.994 28.664 29.700 -0.070 0.000 1.029 148 E HN 0.448 nan 8.360 nan 0.000 0.289 149 T N 0.680 115.297 114.554 0.105 0.000 2.759 149 T HA -0.238 4.117 4.350 0.007 0.000 0.269 149 T C 1.733 176.490 174.700 0.095 0.000 1.042 149 T CA 1.872 64.059 62.100 0.145 0.000 1.140 149 T CB -0.219 68.730 68.868 0.136 0.000 0.864 149 T HN 0.450 nan 8.240 nan 0.000 0.455 150 K N 1.529 121.963 120.400 0.057 0.000 2.063 150 K HA -0.169 4.156 4.320 0.007 0.000 0.208 150 K C 1.702 178.343 176.600 0.067 0.000 1.048 150 K CA 1.635 57.950 56.287 0.047 0.000 0.928 150 K CB -0.404 32.107 32.500 0.018 0.000 0.713 150 K HN 0.255 nan 8.250 nan 0.000 0.442 151 N N 1.156 119.896 118.700 0.067 0.000 2.290 151 N HA 0.013 4.758 4.740 0.007 0.000 0.179 151 N C 1.986 177.641 175.510 0.242 0.000 1.016 151 N CA 1.229 54.354 53.050 0.124 0.000 0.871 151 N CB -0.212 38.335 38.487 0.101 0.000 0.987 151 N HN 0.374 nan 8.380 nan 0.000 0.431 152 A N 1.165 124.125 122.820 0.232 0.000 1.917 152 A HA -0.123 4.201 4.320 0.007 0.000 0.219 152 A C 2.474 180.218 177.584 0.266 0.000 1.182 152 A CA 1.512 53.760 52.037 0.351 0.000 0.633 152 A CB -0.855 18.347 19.000 0.337 0.000 0.819 152 A HN 0.096 nan 8.150 nan 0.000 0.448 153 V N 0.556 120.577 119.914 0.179 0.000 2.295 153 V HA -0.266 3.858 4.120 0.007 0.000 0.246 153 V C 2.411 178.596 176.094 0.150 0.000 1.049 153 V CA 2.363 64.744 62.300 0.135 0.000 1.024 153 V CB -1.124 30.755 31.823 0.094 0.000 0.648 153 V HN 0.721 nan 8.190 nan 0.000 0.447 154 N N 0.361 119.163 118.700 0.169 0.000 2.188 154 N HA -0.164 4.580 4.740 0.007 0.000 0.184 154 N C 1.437 177.092 175.510 0.241 0.000 1.018 154 N CA 1.475 54.637 53.050 0.186 0.000 0.858 154 N CB -0.204 38.389 38.487 0.176 0.000 0.989 154 N HN 0.454 nan 8.380 nan 0.000 0.426 155 D N -0.651 119.931 120.400 0.304 0.000 2.178 155 D HA -0.073 4.572 4.640 0.007 0.000 0.202 155 D C 1.979 178.384 176.300 0.176 0.000 0.974 155 D CA 0.493 54.694 54.000 0.334 0.000 0.841 155 D CB -0.287 40.806 40.800 0.490 0.000 0.953 155 D HN 0.095 nan 8.370 nan 0.000 0.478 156 V N 1.071 121.079 119.914 0.157 0.000 2.295 156 V HA -0.218 3.906 4.120 0.007 0.000 0.246 156 V C 2.628 178.787 176.094 0.109 0.000 1.049 156 V CA 1.189 63.547 62.300 0.096 0.000 1.024 156 V CB -0.451 31.429 31.823 0.095 0.000 0.648 156 V HN 0.198 nan 8.190 nan 0.000 0.447 157 L N -1.003 120.305 121.223 0.141 0.000 2.083 157 L HA -0.189 4.156 4.340 0.007 0.000 0.209 157 L C 2.403 179.379 176.870 0.177 0.000 1.083 157 L CA 1.359 56.304 54.840 0.175 0.000 0.752 157 L CB -0.457 41.696 42.059 0.157 0.000 0.899 157 L HN 0.335 nan 8.230 nan 0.000 0.433 158 L N -0.334 120.981 121.223 0.153 0.000 1.994 158 L HA -0.216 4.128 4.340 0.007 0.000 0.208 158 L C 2.405 179.269 176.870 -0.010 0.000 1.071 158 L CA 1.590 56.498 54.840 0.115 0.000 0.745 158 L CB -0.240 41.907 42.059 0.146 0.000 0.892 158 L HN 0.072 nan 8.230 nan 0.000 0.431 159 L N -1.610 119.562 121.223 -0.086 0.000 2.013 159 L HA -0.291 4.054 4.340 0.007 0.000 0.212 159 L C 2.538 179.354 176.870 -0.089 0.000 1.073 159 L CA 1.714 56.429 54.840 -0.209 0.000 0.753 159 L CB -0.877 41.042 42.059 -0.234 0.000 0.890 159 L HN 0.357 nan 8.230 nan 0.000 0.432 160 Y N 0.936 121.173 120.300 -0.104 0.000 2.181 160 Y HA -0.241 4.313 4.550 0.007 0.000 0.288 160 Y C 2.517 178.445 175.900 0.045 0.000 1.146 160 Y CA 1.598 59.667 58.100 -0.053 0.000 1.164 160 Y CB -0.323 38.130 38.460 -0.012 0.000 0.982 160 Y HN 0.213 nan 8.280 nan 0.000 0.515 161 N N -0.386 118.300 118.700 -0.022 0.000 2.354 161 N HA -0.126 4.618 4.740 0.007 0.000 0.179 161 N C 2.019 177.475 175.510 -0.091 0.000 1.021 161 N CA 1.205 54.251 53.050 -0.007 0.000 0.887 161 N CB -0.245 38.309 38.487 0.111 0.000 0.974 161 N HN 0.509 nan 8.380 nan 0.000 0.437 162 S N 1.100 116.613 115.700 -0.311 0.000 2.399 162 S HA -0.082 4.392 4.470 0.007 0.000 0.231 162 S C 2.070 176.406 174.600 -0.440 0.000 1.022 162 S CA 0.475 58.221 58.200 -0.757 0.000 0.983 162 S CB -0.549 61.938 63.200 -1.189 0.000 0.803 162 S HN 0.196 nan 8.310 nan 0.000 0.480 163 I N 0.522 120.843 120.570 -0.414 0.000 2.069 163 I HA -0.252 3.923 4.170 0.007 0.000 0.237 163 I C 2.432 178.201 176.117 -0.580 0.000 1.053 163 I CA 2.063 63.022 61.300 -0.569 0.000 1.311 163 I CB -0.535 36.945 38.000 -0.867 0.000 1.030 163 I HN 0.260 nan 8.210 nan 0.000 0.398 164 Y N 0.456 120.539 120.300 -0.362 0.000 2.274 164 Y HA -0.268 4.287 4.550 0.008 0.000 0.290 164 Y C 2.468 178.301 175.900 -0.112 0.000 1.145 164 Y CA 1.392 59.339 58.100 -0.255 0.000 1.203 164 Y CB -0.531 37.779 38.460 -0.249 0.000 0.984 164 Y HN 0.090 nan 8.280 nan 0.000 0.533 165 K N 0.891 121.307 120.400 0.026 0.000 2.057 165 K HA -0.096 4.228 4.320 0.007 0.000 0.206 165 K C 1.777 178.393 176.600 0.027 0.000 1.050 165 K CA 1.351 57.648 56.287 0.016 0.000 0.935 165 K CB -0.718 31.810 32.500 0.047 0.000 0.715 165 K HN 0.325 nan 8.250 nan 0.000 0.439 166 L N 0.231 121.470 121.223 0.026 0.000 2.056 166 L HA -0.094 4.250 4.340 0.007 0.000 0.207 166 L C 2.298 179.266 176.870 0.164 0.000 1.078 166 L CA 1.127 56.046 54.840 0.132 0.000 0.749 166 L CB -0.314 41.795 42.059 0.082 0.000 0.901 166 L HN 0.164 nan 8.230 nan 0.000 0.433 167 I N -0.488 120.096 120.570 0.024 0.000 2.286 167 I HA -0.282 3.893 4.170 0.007 0.000 0.248 167 I C 2.568 178.835 176.117 0.250 0.000 1.115 167 I CA 1.208 62.567 61.300 0.097 0.000 1.392 167 I CB -0.290 37.678 38.000 -0.054 0.000 1.065 167 I HN 0.346 nan 8.210 nan 0.000 0.418 168 E N 1.732 122.061 120.200 0.215 0.000 2.047 168 E HA -0.209 4.145 4.350 0.007 0.000 0.191 168 E C 2.367 178.927 176.600 -0.066 0.000 0.987 168 E CA 1.303 57.772 56.400 0.115 0.000 0.799 168 E CB -0.007 29.766 29.700 0.122 0.000 0.752 168 E HN 0.438 nan 8.360 nan 0.000 0.449 169 I N -0.140 120.381 120.570 -0.081 0.000 2.208 169 I HA -0.287 3.887 4.170 0.007 0.000 0.245 169 I C 1.704 177.590 176.117 -0.384 0.000 1.097 169 I CA 1.390 62.527 61.300 -0.272 0.000 1.363 169 I CB -0.194 37.581 38.000 -0.376 0.000 1.051 169 I HN 0.224 nan 8.210 nan 0.000 0.413 170 Y N -1.076 119.241 120.300 0.029 0.000 2.481 170 Y HA 0.194 4.749 4.550 0.008 0.000 0.258 170 Y C 1.348 177.257 175.900 0.015 0.000 1.103 170 Y CA 0.147 58.276 58.100 0.050 0.000 1.287 170 Y CB 0.465 38.992 38.460 0.112 0.000 1.108 170 Y HN 0.003 nan 8.280 nan 0.000 0.529 171 L N -0.504 120.778 121.223 0.097 0.000 3.298 171 L HA 0.220 4.565 4.340 0.007 0.000 0.296 171 L C 1.921 178.663 176.870 -0.213 0.000 1.237 171 L CA 0.002 54.874 54.840 0.053 0.000 1.038 171 L CB 0.147 42.320 42.059 0.190 0.000 1.423 171 L HN 0.001 nan 8.230 nan 0.000 0.605 172 R N -0.296 119.894 120.500 -0.516 0.000 2.127 172 R HA -0.096 4.248 4.340 0.007 0.000 0.238 172 R C 0.750 176.699 176.300 -0.586 0.000 1.134 172 R CA 1.765 57.201 56.100 -1.107 0.000 0.975 172 R CB -0.445 29.429 30.300 -0.710 0.000 0.865 172 R HN 0.330 nan 8.270 nan 0.000 0.447 173 N N 0.691 119.234 118.700 -0.262 0.000 2.336 173 N HA 0.026 4.770 4.740 0.007 0.000 0.189 173 N C -0.382 175.102 175.510 -0.043 0.000 1.113 173 N CA 0.207 53.183 53.050 -0.123 0.000 0.858 173 N CB 0.273 38.713 38.487 -0.079 0.000 0.970 173 N HN 0.279 nan 8.380 nan 0.000 0.471 174 E N 0.805 120.994 120.200 -0.018 0.000 2.390 174 E HA 0.034 4.389 4.350 0.007 0.000 0.261 174 E C 1.102 177.760 176.600 0.098 0.000 1.076 174 E CA 0.016 56.450 56.400 0.056 0.000 0.905 174 E CB 1.088 30.845 29.700 0.095 0.000 0.984 174 E HN 0.177 nan 8.360 nan 0.000 0.427 175 S N 0.092 115.845 115.700 0.089 0.000 2.436 175 S HA -0.124 4.350 4.470 0.007 0.000 0.228 175 S C 1.917 176.585 174.600 0.114 0.000 1.014 175 S CA 0.826 59.082 58.200 0.093 0.000 0.950 175 S CB -0.565 62.675 63.200 0.068 0.000 0.784 175 S HN 0.670 nan 8.310 nan 0.000 0.504 176 C N -0.729 118.645 119.300 0.123 0.000 2.576 176 C HA 0.335 4.800 4.460 0.007 0.000 0.267 176 C C 2.102 177.181 174.990 0.149 0.000 1.364 176 C CA -0.514 58.573 59.018 0.116 0.000 1.723 176 C CB -2.318 25.486 27.740 0.107 0.000 1.778 176 C HN 0.499 nan 8.230 nan 0.000 0.572 177 Y N 2.896 123.226 120.300 0.050 0.000 2.040 177 Y HA -0.227 4.327 4.550 0.007 0.000 0.275 177 Y C 2.338 178.278 175.900 0.066 0.000 1.171 177 Y CA 2.403 60.535 58.100 0.054 0.000 1.123 177 Y CB -0.706 37.780 38.460 0.043 0.000 0.963 177 Y HN 0.250 nan 8.280 nan 0.000 0.493 178 V N 0.429 120.309 119.914 -0.056 0.000 2.427 178 V HA -0.255 3.869 4.120 0.007 0.000 0.248 178 V C 2.084 178.140 176.094 -0.064 0.000 1.051 178 V CA 2.105 64.326 62.300 -0.132 0.000 1.048 178 V CB -0.638 31.175 31.823 -0.017 0.000 0.666 178 V HN 0.399 nan 8.190 nan 0.000 0.456 179 D N -0.024 120.373 120.400 -0.006 0.000 2.178 179 D HA -0.102 4.543 4.640 0.007 0.000 0.202 179 D C 2.161 178.479 176.300 0.029 0.000 0.974 179 D CA 1.090 55.093 54.000 0.005 0.000 0.841 179 D CB 0.040 40.840 40.800 0.001 0.000 0.953 179 D HN 0.335 nan 8.370 nan 0.000 0.478 180 V N 2.207 122.150 119.914 0.050 0.000 2.323 180 V HA -0.185 3.940 4.120 0.007 0.000 0.244 180 V C 2.587 178.813 176.094 0.220 0.000 1.041 180 V CA 1.231 63.611 62.300 0.133 0.000 1.025 180 V CB -0.498 31.416 31.823 0.152 0.000 0.656 180 V HN 0.260 nan 8.190 nan 0.000 0.451 181 I N -0.294 120.316 120.570 0.066 0.000 2.394 181 I HA -0.082 4.092 4.170 0.007 0.000 0.251 181 I C 2.366 178.625 176.117 0.236 0.000 1.136 181 I CA 1.777 63.172 61.300 0.158 0.000 1.425 181 I CB -0.733 37.259 38.000 -0.013 0.000 1.079 181 I HN 0.156 nan 8.210 nan 0.000 0.425 182 A N 1.671 124.562 122.820 0.119 0.000 1.969 182 A HA -0.092 4.232 4.320 0.007 0.000 0.218 182 A C 2.318 179.999 177.584 0.162 0.000 1.169 182 A CA 2.189 54.294 52.037 0.114 0.000 0.635 182 A CB -1.149 17.882 19.000 0.052 0.000 0.810 182 A HN 0.539 nan 8.150 nan 0.000 0.445 183 T N -0.793 113.857 114.554 0.161 0.000 2.777 183 T HA -0.064 4.290 4.350 0.007 0.000 0.266 183 T C 1.550 176.353 174.700 0.171 0.000 1.040 183 T CA 1.367 63.545 62.100 0.130 0.000 1.141 183 T CB -0.411 68.467 68.868 0.017 0.000 0.868 183 T HN 0.388 nan 8.240 nan 0.000 0.444 184 F N 1.532 121.573 119.950 0.152 0.000 2.102 184 F HA -0.027 4.505 4.527 0.007 0.000 0.298 184 F C 2.770 178.767 175.800 0.328 0.000 1.105 184 F CA 1.096 59.217 58.000 0.202 0.000 1.239 184 F CB -0.211 38.832 39.000 0.071 0.000 0.991 184 F HN -0.060 nan 8.300 nan 0.000 0.474 185 R N 0.703 121.519 120.500 0.527 0.000 2.091 185 R HA -0.176 4.168 4.340 0.007 0.000 0.238 185 R C 1.567 178.031 176.300 0.274 0.000 1.136 185 R CA 2.193 58.535 56.100 0.404 0.000 0.959 185 R CB -0.680 29.764 30.300 0.239 0.000 0.856 185 R HN 0.216 nan 8.270 nan 0.000 0.437 186 D N 0.203 120.728 120.400 0.208 0.000 2.149 186 D HA -0.041 4.603 4.640 0.007 0.000 0.201 186 D C 1.754 178.121 176.300 0.111 0.000 0.972 186 D CA 1.305 55.377 54.000 0.121 0.000 0.835 186 D CB -0.197 40.657 40.800 0.090 0.000 0.966 186 D HN 0.350 nan 8.370 nan 0.000 0.476 187 A N 0.513 123.459 122.820 0.210 0.000 1.877 187 A HA -0.157 4.167 4.320 0.007 0.000 0.216 187 A C 2.362 180.127 177.584 0.301 0.000 1.186 187 A CA 2.051 54.254 52.037 0.277 0.000 0.620 187 A CB -0.946 18.241 19.000 0.312 0.000 0.822 187 A HN 0.192 nan 8.150 nan 0.000 0.443 188 T N 0.563 115.343 114.554 0.378 0.000 2.674 188 T HA -0.124 4.230 4.350 0.007 0.000 0.265 188 T C 1.838 176.665 174.700 0.211 0.000 1.039 188 T CA 1.551 63.915 62.100 0.440 0.000 1.150 188 T CB -0.455 68.701 68.868 0.481 0.000 0.864 188 T HN 0.339 nan 8.240 nan 0.000 0.427 189 L N 0.352 121.663 121.223 0.146 0.000 2.042 189 L HA -0.157 4.187 4.340 0.007 0.000 0.210 189 L C 2.689 179.578 176.870 0.033 0.000 1.076 189 L CA 1.493 56.371 54.840 0.063 0.000 0.749 189 L CB -0.389 41.697 42.059 0.045 0.000 0.893 189 L HN 0.223 nan 8.230 nan 0.000 0.432 190 K N -0.944 119.474 120.400 0.029 0.000 2.097 190 K HA -0.116 4.208 4.320 0.007 0.000 0.205 190 K C 2.060 178.730 176.600 0.117 0.000 1.050 190 K CA 1.721 58.045 56.287 0.062 0.000 0.938 190 K CB -0.147 32.234 32.500 -0.198 0.000 0.718 190 K HN 0.290 nan 8.250 nan 0.000 0.442 191 T N 1.604 116.181 114.554 0.037 0.000 2.708 191 T HA -0.108 4.247 4.350 0.007 0.000 0.266 191 T C 1.879 176.471 174.700 -0.179 0.000 1.037 191 T CA 1.170 63.185 62.100 -0.142 0.000 1.146 191 T CB -0.202 68.324 68.868 -0.570 0.000 0.865 191 T HN 0.114 nan 8.240 nan 0.000 0.435 192 I N 0.335 120.834 120.570 -0.119 0.000 2.208 192 I HA -0.161 4.014 4.170 0.007 0.000 0.245 192 I C 2.139 178.251 176.117 -0.008 0.000 1.097 192 I CA 1.059 62.322 61.300 -0.060 0.000 1.363 192 I CB -0.366 37.623 38.000 -0.019 0.000 1.051 192 I HN 0.140 nan 8.210 nan 0.000 0.413 193 I N 0.905 121.472 120.570 -0.005 0.000 2.226 193 I HA -0.188 3.987 4.170 0.007 0.000 0.245 193 I C 2.552 178.689 176.117 0.034 0.000 1.100 193 I CA 1.730 63.025 61.300 -0.009 0.000 1.374 193 I CB -1.179 36.766 38.000 -0.092 0.000 1.057 193 I HN 0.182 nan 8.210 nan 0.000 0.413 194 G N -0.693 108.137 108.800 0.050 0.000 2.408 194 G HA2 -0.204 3.760 3.960 0.007 0.000 0.217 194 G HA3 -0.204 3.760 3.960 0.007 0.000 0.217 194 G C 1.542 176.455 174.900 0.021 0.000 1.150 194 G CA 0.270 45.409 45.100 0.065 0.000 0.776 194 G HN 0.306 nan 8.290 nan 0.000 0.542 195 Q N -0.093 119.704 119.800 -0.006 0.000 2.124 195 Q HA -0.116 4.229 4.340 0.007 0.000 0.202 195 Q C 2.146 178.151 176.000 0.008 0.000 0.977 195 Q CA 1.624 57.413 55.803 -0.024 0.000 0.850 195 Q CB -0.443 28.255 28.738 -0.067 0.000 0.901 195 Q HN 0.785 nan 8.270 nan 0.000 0.429 196 H N 0.517 119.567 119.070 -0.033 0.000 2.326 196 H HA -0.006 4.554 4.556 0.007 0.000 0.301 196 H C 2.023 177.358 175.328 0.012 0.000 1.081 196 H CA 1.380 57.423 56.048 -0.009 0.000 1.334 196 H CB -0.118 29.645 29.762 0.002 0.000 1.385 196 H HN 0.087 nan 8.280 nan 0.000 0.504 197 L N 0.279 121.508 121.223 0.010 0.000 2.056 197 L HA -0.161 4.183 4.340 0.007 0.000 0.207 197 L C 2.485 179.292 176.870 -0.104 0.000 1.078 197 L CA 1.601 56.420 54.840 -0.034 0.000 0.749 197 L CB -0.533 41.524 42.059 -0.004 0.000 0.901 197 L HN 0.507 nan 8.230 nan 0.000 0.433 198 D N -0.372 119.977 120.400 -0.085 0.000 2.149 198 D HA -0.202 4.443 4.640 0.007 0.000 0.198 198 D C 1.739 177.972 176.300 -0.111 0.000 0.990 198 D CA 1.828 55.773 54.000 -0.091 0.000 0.839 198 D CB 0.265 41.036 40.800 -0.049 0.000 0.948 198 D HN 0.248 nan 8.370 nan 0.000 0.460 199 T N -0.186 114.292 114.554 -0.127 0.000 3.054 199 T HA 0.060 4.414 4.350 0.007 0.000 0.259 199 T C 1.313 175.906 174.700 -0.179 0.000 1.092 199 T CA 0.362 62.384 62.100 -0.131 0.000 1.121 199 T CB 0.175 68.970 68.868 -0.121 0.000 0.912 199 T HN 0.190 nan 8.240 nan 0.000 0.489 200 N N 0.122 118.671 118.700 -0.253 0.000 2.159 200 N HA 0.191 4.935 4.740 0.007 0.000 0.217 200 N C 1.190 176.635 175.510 -0.109 0.000 1.223 200 N CA -0.052 52.827 53.050 -0.284 0.000 0.896 200 N CB 0.526 38.674 38.487 -0.564 0.000 1.064 200 N HN 0.180 nan 8.380 nan 0.000 0.518 201 I N 0.535 121.051 120.570 -0.091 0.000 2.315 201 I HA -0.187 3.988 4.170 0.007 0.000 0.251 201 I C 0.830 176.964 176.117 0.027 0.000 1.125 201 I CA 1.511 62.771 61.300 -0.066 0.000 1.392 201 I CB -0.052 37.768 38.000 -0.301 0.000 1.065 201 I HN -0.049 nan 8.210 nan 0.000 0.424 202 F N -0.202 119.756 119.950 0.013 0.000 2.695 202 F HA 0.301 4.832 4.527 0.007 0.000 0.303 202 F C 1.538 177.321 175.800 -0.028 0.000 1.091 202 F CA -0.351 57.644 58.000 -0.007 0.000 1.300 202 F CB -1.318 37.674 39.000 -0.014 0.000 1.071 202 F HN -0.037 nan 8.300 nan 0.000 0.578 203 S N -0.163 115.582 115.700 0.074 0.000 2.572 203 S HA 0.006 4.480 4.470 0.007 0.000 0.279 203 S C 1.045 175.624 174.600 -0.035 0.000 1.341 203 S CA -0.510 57.658 58.200 -0.053 0.000 1.043 203 S CB 0.971 64.031 63.200 -0.233 0.000 0.887 203 S HN 0.128 nan 8.310 nan 0.000 0.516 204 D N 1.935 122.313 120.400 -0.037 0.000 2.149 204 D HA -0.156 4.488 4.640 0.007 0.000 0.198 204 D C 1.987 178.286 176.300 -0.002 0.000 0.990 204 D CA 1.801 55.795 54.000 -0.009 0.000 0.839 204 D CB -0.280 40.511 40.800 -0.014 0.000 0.948 204 D HN 0.912 nan 8.370 nan 0.000 0.460 205 K N -0.162 120.198 120.400 -0.066 0.000 2.281 205 K HA -0.169 4.156 4.320 0.007 0.000 0.203 205 K C 1.591 178.290 176.600 0.166 0.000 1.046 205 K CA 1.210 57.480 56.287 -0.027 0.000 0.938 205 K CB -0.390 32.030 32.500 -0.133 0.000 0.737 205 K HN 0.356 nan 8.250 nan 0.000 0.458 206 Y N 1.385 121.698 120.300 0.021 0.000 2.507 206 Y HA 0.087 4.641 4.550 0.007 0.000 0.263 206 Y C 1.248 177.161 175.900 0.023 0.000 1.093 206 Y CA -0.641 57.471 58.100 0.021 0.000 1.285 206 Y CB 0.814 39.283 38.460 0.015 0.000 1.115 206 Y HN 0.167 nan 8.280 nan 0.000 0.533 213 I N 1.973 122.564 120.570 0.036 0.000 2.668 213 I HA 0.143 4.317 4.170 0.007 0.000 0.285 213 I C 0.402 176.527 176.117 0.012 0.000 1.168 213 I CA 0.220 61.531 61.300 0.019 0.000 1.424 213 I CB 0.873 38.888 38.000 0.024 0.000 1.377 213 I HN 0.549 nan 8.210 nan 0.000 0.560 214 D N 6.278 126.681 120.400 0.004 0.000 2.365 214 D HA 0.101 4.745 4.640 0.007 0.000 0.237 214 D C 0.902 177.203 176.300 0.002 0.000 1.190 214 D CA -0.281 53.721 54.000 0.003 0.000 0.867 214 D CB 1.175 41.974 40.800 -0.000 0.000 1.050 214 D HN 0.348 nan 8.370 nan 0.000 0.491 215 V N 1.728 121.645 119.914 0.004 0.000 3.573 215 V HA 0.107 4.231 4.120 0.007 0.000 0.270 215 V C 0.791 176.886 176.094 0.003 0.000 1.221 215 V CA 0.510 62.813 62.300 0.004 0.000 1.163 215 V CB -0.374 31.452 31.823 0.006 0.000 0.847 215 V HN 0.377 nan 8.190 nan 0.000 0.468 216 N N 0.969 119.669 118.700 0.002 0.000 2.197 216 N HA 0.123 4.867 4.740 0.007 0.000 0.201 216 N C 0.143 175.652 175.510 -0.000 0.000 1.148 216 N CA 0.137 53.187 53.050 0.001 0.000 0.883 216 N CB 0.199 38.687 38.487 0.001 0.000 1.012 216 N HN 0.550 nan 8.380 nan 0.000 0.507 217 N N 1.626 120.325 118.700 -0.002 0.000 2.439 217 N HA 0.204 4.949 4.740 0.007 0.000 0.249 217 N C 0.390 175.897 175.510 -0.004 0.000 1.003 217 N CA -0.322 52.726 53.050 -0.003 0.000 0.942 217 N CB 0.528 39.012 38.487 -0.005 0.000 1.115 217 N HN 0.145 nan 8.380 nan 0.000 0.505 218 I N 0.455 121.023 120.570 -0.003 0.000 4.338 218 I HA 0.411 4.585 4.170 0.007 0.000 0.329 218 I C 0.367 176.482 176.117 -0.004 0.000 1.378 218 I CA -0.251 61.047 61.300 -0.003 0.000 1.170 218 I CB 0.043 38.041 38.000 -0.002 0.000 1.206 218 I HN 0.476 nan 8.210 nan 0.000 0.432 219 N N 0.286 118.984 118.700 -0.004 0.000 2.360 219 N HA 0.179 4.923 4.740 0.007 0.000 0.211 219 N C -0.174 175.333 175.510 -0.005 0.000 1.147 219 N CA -0.180 52.867 53.050 -0.004 0.000 0.866 219 N CB 0.662 39.147 38.487 -0.003 0.000 1.206 219 N HN 0.078 nan 8.380 nan 0.000 0.478 220 V N 3.000 122.911 119.914 -0.006 0.000 2.304 220 V HA 0.403 4.528 4.120 0.007 0.000 0.262 220 V C -2.166 173.923 176.094 -0.008 0.000 1.061 220 V CA -1.438 60.858 62.300 -0.006 0.000 0.872 220 V CB 0.188 32.008 31.823 -0.006 0.000 1.077 220 V HN 0.158 nan 8.190 nan 0.000 0.480 221 P HA 0.190 nan 4.420 nan 0.000 0.272 221 P C -0.141 177.152 177.300 -0.011 0.000 1.223 221 P CA -0.334 62.760 63.100 -0.010 0.000 0.784 221 P CB 0.787 32.482 31.700 -0.009 0.000 0.923 222 E N 0.693 120.884 120.200 -0.014 0.000 2.313 222 E HA 0.343 4.698 4.350 0.007 0.000 0.276 222 E C -0.205 176.388 176.600 -0.011 0.000 1.031 222 E CA -0.405 55.986 56.400 -0.015 0.000 0.857 222 E CB 0.313 30.000 29.700 -0.021 0.000 1.040 222 E HN 0.470 nan 8.360 nan 0.000 0.408 223 Q N 4.540 124.334 119.800 -0.009 0.000 2.337 223 Q HA 0.297 4.641 4.340 0.007 0.000 0.255 223 Q C -2.461 173.536 176.000 -0.005 0.000 0.997 223 Q CA -1.861 53.937 55.803 -0.008 0.000 0.925 223 Q CB 0.131 28.863 28.738 -0.010 0.000 1.212 223 Q HN 0.386 nan 8.270 nan 0.000 0.436 224 P HA 0.344 nan 4.420 nan 0.000 0.267 224 P C -0.933 176.368 177.300 0.003 0.000 1.209 224 P CA -0.045 63.064 63.100 0.016 0.000 0.763 224 P CB 0.931 32.648 31.700 0.028 0.000 0.816 225 V N 4.209 124.114 119.914 -0.016 0.000 2.841 225 V HA 0.403 4.527 4.120 0.007 0.000 0.310 225 V C 0.491 176.459 176.094 -0.210 0.000 1.090 225 V CA -1.094 61.158 62.300 -0.079 0.000 0.930 225 V CB 1.973 33.755 31.823 -0.069 0.000 1.014 225 V HN 0.460 nan 8.190 nan 0.000 0.425 226 I N -0.434 119.884 120.570 -0.421 0.000 2.720 226 I HA 0.565 4.739 4.170 0.007 0.000 0.287 226 I C -0.387 175.290 176.117 -0.733 0.000 1.090 226 I CA 0.184 60.834 61.300 -1.082 0.000 1.384 226 I CB 0.699 38.025 38.000 -1.123 0.000 1.420 226 I HN 0.601 nan 8.210 nan 0.000 0.575 227 D N 4.955 124.891 120.400 -0.773 0.000 2.441 227 D HA 0.345 4.990 4.640 0.007 0.000 0.231 227 D C 0.750 176.923 176.300 -0.212 0.000 1.073 227 D CA -0.484 53.395 54.000 -0.201 0.000 0.850 227 D CB 1.172 42.041 40.800 0.115 0.000 1.062 227 D HN 0.640 nan 8.370 nan 0.000 0.524 228 I N 2.720 123.145 120.570 -0.243 0.000 2.423 228 I HA -0.263 3.911 4.170 0.007 0.000 0.254 228 I C 1.602 177.630 176.117 -0.147 0.000 1.151 228 I CA 0.579 61.716 61.300 -0.270 0.000 1.421 228 I CB -0.075 37.867 38.000 -0.097 0.000 1.079 228 I HN 0.364 nan 8.210 nan 0.000 0.431 229 N N 0.181 118.845 118.700 -0.060 0.000 2.453 229 N HA -0.079 4.666 4.740 0.007 0.000 0.183 229 N C 1.485 176.988 175.510 -0.011 0.000 1.041 229 N CA 1.004 54.040 53.050 -0.024 0.000 0.900 229 N CB -0.009 38.477 38.487 -0.001 0.000 0.961 229 N HN 0.331 nan 8.380 nan 0.000 0.443 230 M N -0.062 119.552 119.600 0.024 0.000 2.414 230 M HA 0.237 4.721 4.480 0.007 0.000 0.251 230 M C 0.327 176.630 176.300 0.005 0.000 1.116 230 M CA 0.041 55.375 55.300 0.056 0.000 1.056 230 M CB 0.012 32.709 32.600 0.161 0.000 1.388 230 M HN -0.070 nan 8.290 nan 0.000 0.487 231 I N 2.976 123.488 120.570 -0.096 0.000 2.270 231 I HA 0.029 4.203 4.170 0.007 0.000 0.300 231 I C -0.355 175.598 176.117 -0.274 0.000 1.186 231 I CA -0.225 60.921 61.300 -0.256 0.000 1.431 231 I CB -1.056 36.571 38.000 -0.622 0.000 1.485 231 I HN 0.305 nan 8.210 nan 0.000 0.650 232 N N 2.333 120.890 118.700 -0.238 0.000 2.598 232 N HA 0.296 5.041 4.740 0.007 0.000 0.263 232 N C -0.142 175.262 175.510 -0.177 0.000 1.254 232 N CA -0.832 52.062 53.050 -0.260 0.000 0.863 232 N CB 0.700 39.127 38.487 -0.101 0.000 1.586 232 N HN -0.091 nan 8.380 nan 0.000 0.491 233 F N 0.195 120.165 119.950 0.033 0.000 2.365 233 F HA 0.202 4.734 4.527 0.007 0.000 0.300 233 F C 2.345 178.245 175.800 0.167 0.000 1.090 233 F CA 1.278 59.351 58.000 0.122 0.000 1.408 233 F CB -0.590 38.473 39.000 0.105 0.000 1.060 233 F HN 0.828 nan 8.300 nan 0.000 0.534 234 G N 0.063 109.012 108.800 0.249 0.000 2.459 234 G HA2 -0.203 3.761 3.960 0.007 0.000 0.217 234 G HA3 -0.203 3.761 3.960 0.007 0.000 0.217 234 G C 1.879 176.867 174.900 0.146 0.000 1.183 234 G CA 1.272 46.475 45.100 0.173 0.000 0.776 234 G HN 0.242 nan 8.290 nan 0.000 0.552 235 V N -0.154 119.828 119.914 0.112 0.000 2.307 235 V HA -0.184 3.941 4.120 0.007 0.000 0.245 235 V C 2.280 178.442 176.094 0.113 0.000 1.045 235 V CA 1.811 64.154 62.300 0.072 0.000 1.024 235 V CB -0.755 31.083 31.823 0.024 0.000 0.651 235 V HN 0.460 nan 8.190 nan 0.000 0.449 236 Y N 1.290 121.628 120.300 0.063 0.000 2.114 236 Y HA -0.294 4.260 4.550 0.007 0.000 0.282 236 Y C 2.544 178.537 175.900 0.154 0.000 1.165 236 Y CA 2.049 60.218 58.100 0.114 0.000 1.148 236 Y CB -0.242 38.345 38.460 0.213 0.000 0.972 236 Y HN 0.153 nan 8.280 nan 0.000 0.504 237 K N 0.044 120.571 120.400 0.211 0.000 2.097 237 K HA -0.194 4.130 4.320 0.007 0.000 0.206 237 K C 1.929 178.573 176.600 0.073 0.000 1.049 237 K CA 1.596 57.955 56.287 0.119 0.000 0.933 237 K CB -0.355 32.258 32.500 0.189 0.000 0.717 237 K HN 0.533 nan 8.250 nan 0.000 0.442 238 N N 0.731 119.492 118.700 0.102 0.000 2.104 238 N HA -0.165 4.580 4.740 0.007 0.000 0.190 238 N C 1.902 177.515 175.510 0.171 0.000 1.024 238 N CA 1.081 54.219 53.050 0.146 0.000 0.853 238 N CB -0.106 38.425 38.487 0.072 0.000 1.008 238 N HN 0.119 nan 8.380 nan 0.000 0.424 239 I N 0.726 121.312 120.570 0.027 0.000 2.163 239 I HA -0.206 3.968 4.170 0.007 0.000 0.240 239 I C 2.514 178.629 176.117 -0.003 0.000 1.081 239 I CA 0.932 62.224 61.300 -0.012 0.000 1.353 239 I CB -0.468 37.471 38.000 -0.101 0.000 1.054 239 I HN 0.078 nan 8.210 nan 0.000 0.407 240 V N -0.885 118.943 119.914 -0.144 0.000 2.515 240 V HA -0.186 3.938 4.120 0.007 0.000 0.250 240 V C 2.230 178.335 176.094 0.017 0.000 1.058 240 V CA 1.393 63.618 62.300 -0.125 0.000 1.064 240 V CB -0.707 30.919 31.823 -0.327 0.000 0.675 240 V HN 0.310 nan 8.190 nan 0.000 0.461 241 I N 0.347 120.933 120.570 0.028 0.000 2.252 241 I HA -0.181 3.993 4.170 0.007 0.000 0.245 241 I C 2.616 178.745 176.117 0.020 0.000 1.102 241 I CA 2.114 63.405 61.300 -0.015 0.000 1.385 241 I CB -0.262 37.720 38.000 -0.030 0.000 1.064 241 I HN 0.367 nan 8.210 nan 0.000 0.414 242 H N 0.242 119.413 119.070 0.169 0.000 2.329 242 H HA -0.098 4.462 4.556 0.007 0.000 0.306 242 H C 2.093 177.510 175.328 0.149 0.000 1.062 242 H CA 1.490 57.655 56.048 0.195 0.000 1.364 242 H CB -0.074 29.740 29.762 0.085 0.000 1.409 242 H HN 0.226 nan 8.280 nan 0.000 0.519 243 K N -0.244 120.270 120.400 0.190 0.000 2.283 243 K HA -0.001 4.324 4.320 0.007 0.000 0.202 243 K C 0.830 177.567 176.600 0.229 0.000 1.048 243 K CA 1.924 58.278 56.287 0.112 0.000 0.948 243 K CB 0.309 32.838 32.500 0.048 0.000 0.742 243 K HN 0.137 nan 8.250 nan 0.000 0.458 244 T N -0.411 114.291 114.554 0.247 0.000 3.176 244 T HA 0.260 4.615 4.350 0.007 0.000 0.259 244 T C 1.923 176.730 174.700 0.178 0.000 0.978 244 T CA 0.217 62.475 62.100 0.262 0.000 1.050 244 T CB 0.046 69.065 68.868 0.253 0.000 1.136 244 T HN 0.268 nan 8.240 nan 0.000 0.465 245 A N 0.677 123.597 122.820 0.165 0.000 1.902 245 A HA -0.056 4.268 4.320 0.007 0.000 0.217 245 A C 1.958 179.551 177.584 0.016 0.000 1.181 245 A CA 1.538 53.641 52.037 0.109 0.000 0.623 245 A CB -1.025 17.905 19.000 -0.115 0.000 0.818 245 A HN 0.556 nan 8.150 nan 0.000 0.443 246 Y N -1.287 119.094 120.300 0.134 0.000 2.133 246 Y HA -0.225 4.329 4.550 0.007 0.000 0.287 246 Y C 2.481 178.523 175.900 0.237 0.000 1.134 246 Y CA 2.105 60.316 58.100 0.186 0.000 1.133 246 Y CB -0.648 37.883 38.460 0.118 0.000 0.987 246 Y HN 0.623 nan 8.280 nan 0.000 0.502 247 Y N -2.190 118.264 120.300 0.257 0.000 2.420 247 Y HA 0.066 4.620 4.550 0.007 0.000 0.292 247 Y C 1.965 177.893 175.900 0.046 0.000 1.119 247 Y CA 0.959 59.173 58.100 0.190 0.000 1.229 247 Y CB -0.599 38.055 38.460 0.325 0.000 1.026 247 Y HN -0.118 nan 8.280 nan 0.000 0.554 248 S N -0.475 114.825 115.700 -0.668 0.000 2.470 248 S HA 0.160 4.635 4.470 0.007 0.000 0.222 248 S C 0.873 174.879 174.600 -0.990 0.000 1.024 248 S CA 0.698 58.326 58.200 -0.954 0.000 0.931 248 S CB -0.173 62.392 63.200 -1.058 0.000 0.791 248 S HN 0.477 nan 8.310 nan 0.000 0.513 249 F N -1.072 118.765 119.950 -0.189 0.000 2.463 249 F HA 0.375 4.907 4.527 0.007 0.000 0.271 249 F C 1.569 177.333 175.800 -0.060 0.000 0.888 249 F CA -0.624 57.286 58.000 -0.149 0.000 1.149 249 F CB -0.673 38.239 39.000 -0.148 0.000 1.071 249 F HN 0.072 nan 8.300 nan 0.000 0.802 250 F N 1.251 121.214 119.950 0.022 0.000 2.046 250 F HA -0.216 4.316 4.527 0.007 0.000 0.297 250 F C 2.308 178.115 175.800 0.011 0.000 1.123 250 F CA 1.539 59.545 58.000 0.009 0.000 1.199 250 F CB -0.732 38.269 39.000 0.003 0.000 0.972 250 F HN -0.039 nan 8.300 nan 0.000 0.474 251 L N 1.828 123.056 121.223 0.009 0.000 1.990 251 L HA -0.134 4.210 4.340 0.007 0.000 0.213 251 L C -0.716 175.993 176.870 -0.268 0.000 1.072 251 L CA 2.382 57.110 54.840 -0.186 0.000 0.755 251 L CB -2.087 39.887 42.059 -0.142 0.000 0.889 251 L HN 0.065 nan 8.230 nan 0.000 0.432 252 P HA -0.148 nan 4.420 nan 0.000 0.218 252 P C 2.088 179.295 177.300 -0.155 0.000 1.149 252 P CA 1.756 64.741 63.100 -0.192 0.000 0.817 252 P CB -0.052 31.526 31.700 -0.204 0.000 0.785 253 I N -0.604 119.874 120.570 -0.153 0.000 2.202 253 I HA -0.169 4.006 4.170 0.007 0.000 0.242 253 I C 2.542 178.573 176.117 -0.144 0.000 1.091 253 I CA 1.124 62.345 61.300 -0.131 0.000 1.368 253 I CB -0.910 37.026 38.000 -0.107 0.000 1.058 253 I HN -0.221 nan 8.210 nan 0.000 0.410 254 V N 0.157 119.923 119.914 -0.246 0.000 2.407 254 V HA -0.312 3.812 4.120 0.007 0.000 0.248 254 V C 2.624 178.683 176.094 -0.058 0.000 1.055 254 V CA 1.705 63.905 62.300 -0.166 0.000 1.049 254 V CB -0.687 30.846 31.823 -0.484 0.000 0.662 254 V HN 0.577 nan 8.190 nan 0.000 0.455 255 C N 0.789 120.025 119.300 -0.107 0.000 2.413 255 C HA -0.122 4.342 4.460 0.007 0.000 0.277 255 C C 2.985 177.991 174.990 0.027 0.000 1.228 255 C CA 1.135 60.133 59.018 -0.034 0.000 1.731 255 C CB -1.659 26.045 27.740 -0.060 0.000 2.042 255 C HN 0.679 nan 8.230 nan 0.000 0.468 256 G N -0.357 108.458 108.800 0.025 0.000 2.422 256 G HA2 -0.222 3.742 3.960 0.007 0.000 0.218 256 G HA3 -0.222 3.742 3.960 0.007 0.000 0.218 256 G C 1.603 176.592 174.900 0.148 0.000 1.146 256 G CA 0.830 45.998 45.100 0.114 0.000 0.769 256 G HN 0.518 nan 8.290 nan 0.000 0.547 257 M N -0.286 119.353 119.600 0.065 0.000 2.123 257 M HA 0.139 4.623 4.480 0.007 0.000 0.263 257 M C 2.564 178.956 176.300 0.154 0.000 1.069 257 M CA 0.951 56.281 55.300 0.049 0.000 1.133 257 M CB -0.310 32.260 32.600 -0.050 0.000 1.356 257 M HN 0.129 nan 8.290 nan 0.000 0.415 258 L N -0.295 121.040 121.223 0.186 0.000 2.046 258 L HA -0.215 4.130 4.340 0.007 0.000 0.208 258 L C 2.433 179.390 176.870 0.144 0.000 1.077 258 L CA 0.705 55.643 54.840 0.163 0.000 0.747 258 L CB -0.579 41.538 42.059 0.097 0.000 0.896 258 L HN 0.279 nan 8.230 nan 0.000 0.432 259 L N -0.010 121.305 121.223 0.153 0.000 2.093 259 L HA -0.074 4.270 4.340 0.007 0.000 0.208 259 L C 2.456 179.520 176.870 0.323 0.000 1.085 259 L CA 1.820 56.764 54.840 0.173 0.000 0.755 259 L CB -0.627 41.448 42.059 0.026 0.000 0.904 259 L HN 0.139 nan 8.230 nan 0.000 0.435 260 A N -1.274 121.733 122.820 0.312 0.000 2.206 260 A HA 0.361 4.685 4.320 0.007 0.000 0.211 260 A C 1.667 179.279 177.584 0.047 0.000 1.158 260 A CA 0.742 52.833 52.037 0.090 0.000 0.761 260 A CB -0.756 18.189 19.000 -0.091 0.000 0.801 260 A HN 0.785 nan 8.150 nan 0.000 0.473 261 G N -0.999 107.858 108.800 0.094 0.000 2.134 261 G HA2 -0.172 3.793 3.960 0.007 0.000 0.209 261 G HA3 -0.172 3.793 3.960 0.007 0.000 0.209 261 G C 0.018 174.971 174.900 0.088 0.000 0.993 261 G CA -0.040 45.108 45.100 0.081 0.000 0.669 261 G HN 0.431 nan 8.290 nan 0.000 0.519 262 I N 1.740 122.376 120.570 0.110 0.000 2.452 262 I HA 0.422 4.596 4.170 0.007 0.000 0.287 262 I C 1.302 177.572 176.117 0.256 0.000 1.079 262 I CA 0.005 61.380 61.300 0.125 0.000 1.387 262 I CB 1.136 39.131 38.000 -0.009 0.000 1.404 262 I HN 0.350 nan 8.210 nan 0.000 0.522 263 A N 5.557 128.497 122.820 0.201 0.000 2.524 263 A HA 0.300 4.624 4.320 0.007 0.000 0.250 263 A C 1.339 179.077 177.584 0.256 0.000 1.078 263 A CA 0.205 52.349 52.037 0.179 0.000 0.761 263 A CB 0.219 19.290 19.000 0.117 0.000 1.012 263 A HN 0.874 nan 8.150 nan 0.000 0.500 264 V N 2.258 122.224 119.914 0.086 0.000 2.794 264 V HA -0.273 3.852 4.120 0.007 0.000 0.260 264 V C 1.579 177.670 176.094 -0.006 0.000 1.103 264 V CA 3.042 65.268 62.300 -0.123 0.000 1.125 264 V CB -1.106 30.633 31.823 -0.139 0.000 0.702 264 V HN 1.053 nan 8.190 nan 0.000 0.494 265 D N -1.445 119.007 120.400 0.088 0.000 2.348 265 D HA -0.019 4.626 4.640 0.007 0.000 0.211 265 D C 1.024 177.412 176.300 0.148 0.000 0.998 265 D CA -0.053 54.004 54.000 0.096 0.000 0.873 265 D CB -0.229 40.612 40.800 0.068 0.000 0.925 265 D HN 0.498 nan 8.370 nan 0.000 0.524 266 N N 0.355 119.189 118.700 0.223 0.000 2.454 266 N HA -0.036 4.708 4.740 0.007 0.000 0.260 266 N C 1.418 177.054 175.510 0.210 0.000 1.218 266 N CA 0.275 53.443 53.050 0.197 0.000 0.904 266 N CB 1.198 39.788 38.487 0.171 0.000 1.065 266 N HN 0.316 nan 8.380 nan 0.000 0.462 267 L N 4.876 126.174 121.223 0.125 0.000 2.362 267 L HA -0.020 4.325 4.340 0.007 0.000 0.219 267 L C 2.365 179.288 176.870 0.089 0.000 1.134 267 L CA 1.328 56.233 54.840 0.108 0.000 0.807 267 L CB -1.437 40.669 42.059 0.077 0.000 0.927 267 L HN 0.825 nan 8.230 nan 0.000 0.447 268 I N -2.002 118.588 120.570 0.033 0.000 2.361 268 I HA -0.283 3.891 4.170 0.007 0.000 0.251 268 I C 2.598 178.680 176.117 -0.059 0.000 1.133 268 I CA 1.442 62.707 61.300 -0.057 0.000 1.413 268 I CB -0.001 37.910 38.000 -0.149 0.000 1.073 268 I HN 0.533 nan 8.210 nan 0.000 0.424 269 Y N 0.678 121.016 120.300 0.063 0.000 2.274 269 Y HA -0.283 4.271 4.550 0.007 0.000 0.290 269 Y C 2.901 178.909 175.900 0.180 0.000 1.145 269 Y CA 1.642 59.812 58.100 0.117 0.000 1.203 269 Y CB -0.800 37.732 38.460 0.121 0.000 0.984 269 Y HN 0.009 nan 8.280 nan 0.000 0.533 270 K N 0.455 121.005 120.400 0.250 0.000 2.116 270 K HA -0.078 4.247 4.320 0.007 0.000 0.203 270 K C 1.927 178.582 176.600 0.093 0.000 1.052 270 K CA 1.229 57.609 56.287 0.155 0.000 0.952 270 K CB -0.222 32.341 32.500 0.105 0.000 0.729 270 K HN 0.402 nan 8.250 nan 0.000 0.446 271 K N 0.157 120.594 120.400 0.063 0.000 2.057 271 K HA 0.019 4.344 4.320 0.007 0.000 0.207 271 K C 2.084 178.689 176.600 0.008 0.000 1.049 271 K CA 1.569 57.861 56.287 0.008 0.000 0.931 271 K CB -0.215 32.270 32.500 -0.025 0.000 0.714 271 K HN 0.168 nan 8.250 nan 0.000 0.440 272 I N 1.591 122.193 120.570 0.053 0.000 2.226 272 I HA -0.234 3.940 4.170 0.007 0.000 0.245 272 I C 2.334 178.567 176.117 0.193 0.000 1.100 272 I CA 1.490 62.843 61.300 0.088 0.000 1.374 272 I CB -0.893 37.153 38.000 0.076 0.000 1.057 272 I HN 0.310 nan 8.210 nan 0.000 0.413 273 E N 0.831 121.184 120.200 0.254 0.000 2.058 273 E HA -0.252 4.102 4.350 0.007 0.000 0.194 273 E C 1.678 178.206 176.600 -0.119 0.000 0.997 273 E CA 1.602 57.996 56.400 -0.010 0.000 0.801 273 E CB 0.153 29.741 29.700 -0.188 0.000 0.746 273 E HN 0.402 nan 8.360 nan 0.000 0.450 274 D N 0.215 120.576 120.400 -0.066 0.000 2.117 274 D HA -0.144 4.500 4.640 0.007 0.000 0.197 274 D C 2.016 178.249 176.300 -0.111 0.000 0.987 274 D CA 0.889 54.837 54.000 -0.088 0.000 0.829 274 D CB -0.214 40.552 40.800 -0.056 0.000 0.961 274 D HN 0.291 nan 8.370 nan 0.000 0.460 275 I N 0.852 121.361 120.570 -0.103 0.000 2.226 275 I HA -0.236 3.938 4.170 0.007 0.000 0.245 275 I C 2.323 178.319 176.117 -0.202 0.000 1.100 275 I CA 0.821 62.030 61.300 -0.151 0.000 1.374 275 I CB -0.159 37.757 38.000 -0.141 0.000 1.057 275 I HN -0.126 nan 8.210 nan 0.000 0.413 276 S N 0.441 116.059 115.700 -0.137 0.000 2.383 276 S HA -0.171 4.303 4.470 0.007 0.000 0.229 276 S C 1.998 176.459 174.600 -0.231 0.000 1.030 276 S CA 1.302 59.423 58.200 -0.132 0.000 1.002 276 S CB -0.177 63.053 63.200 0.051 0.000 0.829 276 S HN 0.310 nan 8.310 nan 0.000 0.467 277 M N 0.928 120.383 119.600 -0.242 0.000 2.099 277 M HA 0.081 4.566 4.480 0.007 0.000 0.262 277 M C 2.102 178.317 176.300 -0.141 0.000 1.067 277 M CA 1.217 56.389 55.300 -0.213 0.000 1.124 277 M CB -1.582 30.902 32.600 -0.193 0.000 1.353 277 M HN 0.275 nan 8.290 nan 0.000 0.410 278 L N -0.713 120.417 121.223 -0.155 0.000 2.046 278 L HA -0.211 4.133 4.340 0.007 0.000 0.208 278 L C 2.575 179.342 176.870 -0.172 0.000 1.077 278 L CA 1.232 55.992 54.840 -0.133 0.000 0.747 278 L CB -0.445 41.509 42.059 -0.175 0.000 0.896 278 L HN 0.320 nan 8.230 nan 0.000 0.432 279 M N -0.995 118.378 119.600 -0.378 0.000 2.200 279 M HA -0.094 4.391 4.480 0.007 0.000 0.265 279 M C 2.228 178.190 176.300 -0.563 0.000 1.066 279 M CA 1.661 56.560 55.300 -0.669 0.000 1.127 279 M CB -0.643 31.196 32.600 -1.269 0.000 1.379 279 M HN 0.312 nan 8.290 nan 0.000 0.420 280 G N -0.207 108.396 108.800 -0.329 0.000 2.402 280 G HA2 -0.217 3.747 3.960 0.007 0.000 0.216 280 G HA3 -0.217 3.747 3.960 0.007 0.000 0.216 280 G C 1.368 176.410 174.900 0.236 0.000 1.162 280 G CA 0.713 45.910 45.100 0.162 0.000 0.777 280 G HN 0.493 nan 8.290 nan 0.000 0.539 281 E N -0.534 119.755 120.200 0.148 0.000 2.047 281 E HA -0.185 4.169 4.350 0.007 0.000 0.191 281 E C 2.058 178.847 176.600 0.316 0.000 0.987 281 E CA 0.879 57.398 56.400 0.199 0.000 0.799 281 E CB -0.303 29.503 29.700 0.178 0.000 0.752 281 E HN 0.531 nan 8.360 nan 0.000 0.449 282 Y N 0.009 120.437 120.300 0.214 0.000 2.128 282 Y HA -0.285 4.269 4.550 0.007 0.000 0.284 282 Y C 2.062 178.226 175.900 0.439 0.000 1.154 282 Y CA 2.068 60.359 58.100 0.319 0.000 1.149 282 Y CB -0.422 38.106 38.460 0.112 0.000 0.976 282 Y HN 0.136 nan 8.280 nan 0.000 0.505 283 F N 1.045 121.195 119.950 0.334 0.000 2.146 283 F HA -0.144 4.386 4.527 0.006 0.000 0.298 283 F C 2.420 178.369 175.800 0.247 0.000 1.096 283 F CA 1.975 60.201 58.000 0.375 0.000 1.275 283 F CB -0.714 38.628 39.000 0.570 0.000 1.008 283 F HN 0.164 nan 8.300 nan 0.000 0.480 284 Q N 0.652 120.577 119.800 0.208 0.000 2.119 284 Q HA -0.098 4.246 4.340 0.007 0.000 0.201 284 Q C 2.093 178.127 176.000 0.056 0.000 0.972 284 Q CA 1.893 57.737 55.803 0.069 0.000 0.847 284 Q CB -0.512 28.294 28.738 0.113 0.000 0.903 284 Q HN 0.579 nan 8.270 nan 0.000 0.433 285 I N -0.033 120.585 120.570 0.080 0.000 2.226 285 I HA -0.302 3.873 4.170 0.007 0.000 0.245 285 I C 2.503 178.504 176.117 -0.192 0.000 1.100 285 I CA 1.525 62.781 61.300 -0.074 0.000 1.374 285 I CB -0.499 37.204 38.000 -0.495 0.000 1.057 285 I HN 0.429 nan 8.210 nan 0.000 0.413 286 H N 0.710 119.588 119.070 -0.320 0.000 2.353 286 H HA -0.240 4.320 4.556 0.007 0.000 0.300 286 H C 1.748 176.786 175.328 -0.483 0.000 1.090 286 H CA 2.313 57.982 56.048 -0.633 0.000 1.327 286 H CB -0.016 29.181 29.762 -0.941 0.000 1.383 286 H HN 0.377 nan 8.280 nan 0.000 0.508 287 D N 0.009 120.135 120.400 -0.457 0.000 2.097 287 D HA -0.141 4.503 4.640 0.007 0.000 0.195 287 D C 1.639 177.786 176.300 -0.255 0.000 0.989 287 D CA 1.585 55.350 54.000 -0.391 0.000 0.827 287 D CB -0.141 40.473 40.800 -0.310 0.000 0.966 287 D HN 0.329 nan 8.370 nan 0.000 0.456 288 D N -1.070 119.253 120.400 -0.128 0.000 2.144 288 D HA -0.177 4.467 4.640 0.007 0.000 0.199 288 D C 1.641 177.892 176.300 -0.082 0.000 0.984 288 D CA 0.714 54.698 54.000 -0.027 0.000 0.834 288 D CB -0.519 40.360 40.800 0.132 0.000 0.955 288 D HN 0.416 nan 8.370 nan 0.000 0.465 289 Y N 1.243 121.358 120.300 -0.309 0.000 2.145 289 Y HA -0.130 4.424 4.550 0.007 0.000 0.286 289 Y C 2.051 177.813 175.900 -0.230 0.000 1.145 289 Y CA 1.355 59.272 58.100 -0.305 0.000 1.148 289 Y CB -0.382 37.536 38.460 -0.903 0.000 0.981 289 Y HN -0.091 nan 8.280 nan 0.000 0.507 290 L N 0.228 121.200 121.223 -0.420 0.000 2.191 290 L HA -0.205 4.140 4.340 0.007 0.000 0.212 290 L C 2.057 178.747 176.870 -0.299 0.000 1.103 290 L CA 1.815 56.418 54.840 -0.396 0.000 0.769 290 L CB -0.641 41.177 42.059 -0.401 0.000 0.908 290 L HN 0.324 nan 8.230 nan 0.000 0.438 291 D N -0.124 120.127 120.400 -0.247 0.000 2.149 291 D HA -0.180 4.464 4.640 0.007 0.000 0.198 291 D C 2.038 178.199 176.300 -0.232 0.000 0.990 291 D CA 1.330 55.223 54.000 -0.178 0.000 0.839 291 D CB 0.323 41.060 40.800 -0.106 0.000 0.948 291 D HN 0.102 nan 8.370 nan 0.000 0.460 292 I N -1.282 119.060 120.570 -0.380 0.000 2.512 292 I HA 0.080 4.255 4.170 0.007 0.000 0.247 292 I C 1.534 177.203 176.117 -0.746 0.000 1.094 292 I CA 0.494 61.425 61.300 -0.614 0.000 1.427 292 I CB -1.198 36.219 38.000 -0.972 0.000 1.149 292 I HN 0.101 nan 8.210 nan 0.000 0.438 293 F N 1.194 120.894 119.950 -0.418 0.000 2.695 293 F HA 0.576 5.106 4.527 0.007 0.000 0.303 293 F C 1.689 177.295 175.800 -0.324 0.000 1.091 293 F CA 0.017 57.760 58.000 -0.428 0.000 1.300 293 F CB -0.407 38.155 39.000 -0.730 0.000 1.071 293 F HN 0.169 nan 8.300 nan 0.000 0.578 294 G N -0.109 108.579 108.800 -0.185 0.000 2.562 294 G HA2 0.230 4.194 3.960 0.007 0.000 0.275 294 G HA3 0.230 4.194 3.960 0.007 0.000 0.275 294 G C -1.412 173.454 174.900 -0.057 0.000 1.196 294 G CA -0.245 44.795 45.100 -0.101 0.000 0.908 294 G HN 0.032 nan 8.290 nan 0.000 0.524 295 D N -1.118 119.269 120.400 -0.021 0.000 2.280 295 D HA 0.241 4.886 4.640 0.007 0.000 0.236 295 D C 1.661 177.954 176.300 -0.011 0.000 1.082 295 D CA -0.121 53.874 54.000 -0.008 0.000 0.834 295 D CB 1.508 42.316 40.800 0.012 0.000 1.100 295 D HN 0.201 nan 8.370 nan 0.000 0.486 296 S N 1.865 117.555 115.700 -0.016 0.000 2.440 296 S HA -0.218 4.257 4.470 0.007 0.000 0.238 296 S C 1.707 176.304 174.600 -0.004 0.000 1.010 296 S CA 1.650 59.843 58.200 -0.011 0.000 0.972 296 S CB -0.755 62.439 63.200 -0.010 0.000 0.774 296 S HN 0.608 nan 8.310 nan 0.000 0.501 297 T N -0.619 113.935 114.554 -0.001 0.000 2.985 297 T HA 0.140 4.494 4.350 0.007 0.000 0.266 297 T C 1.672 176.377 174.700 0.009 0.000 1.076 297 T CA 0.746 62.846 62.100 0.000 0.000 1.135 297 T CB -0.273 68.596 68.868 0.002 0.000 0.890 297 T HN 0.473 nan 8.240 nan 0.000 0.480 298 K N 1.014 121.423 120.400 0.016 0.000 2.128 298 K HA 0.030 4.355 4.320 0.007 0.000 0.202 298 K C 2.851 179.470 176.600 0.033 0.000 1.050 298 K CA 1.479 57.784 56.287 0.029 0.000 0.966 298 K CB -0.251 32.272 32.500 0.039 0.000 0.759 298 K HN 0.553 nan 8.250 nan 0.000 0.454 299 T N -2.187 112.378 114.554 0.019 0.000 2.951 299 T HA 0.026 4.380 4.350 0.007 0.000 0.268 299 T C 1.592 176.306 174.700 0.023 0.000 1.073 299 T CA 1.019 63.129 62.100 0.018 0.000 1.134 299 T CB -0.136 68.724 68.868 -0.015 0.000 0.884 299 T HN 0.374 nan 8.240 nan 0.000 0.479 300 G N 1.983 110.792 108.800 0.015 0.000 2.159 300 G HA2 -0.253 3.712 3.960 0.007 0.000 0.256 300 G HA3 -0.253 3.712 3.960 0.007 0.000 0.256 300 G C -0.070 174.842 174.900 0.020 0.000 0.977 300 G CA 0.518 45.626 45.100 0.012 0.000 0.652 300 G HN 1.024 nan 8.290 nan 0.000 0.531 301 K N -1.216 119.196 120.400 0.019 0.000 2.512 301 K HA 0.766 5.090 4.320 0.007 0.000 0.263 301 K C -0.887 175.722 176.600 0.015 0.000 0.966 301 K CA -1.149 55.157 56.287 0.031 0.000 0.851 301 K CB 2.448 34.972 32.500 0.040 0.000 1.395 301 K HN 0.205 nan 8.250 nan 0.000 0.440 302 V N 1.419 121.349 119.914 0.026 0.000 2.407 302 V HA 0.367 4.491 4.120 0.007 0.000 0.278 302 V C 0.717 176.809 176.094 -0.003 0.000 1.037 302 V CA -0.460 61.846 62.300 0.010 0.000 0.900 302 V CB 1.249 33.087 31.823 0.026 0.000 0.983 302 V HN 0.910 nan 8.190 nan 0.000 0.459 303 G N 2.977 111.757 108.800 -0.032 0.000 2.353 303 G HA2 0.373 4.337 3.960 0.007 0.000 0.239 303 G HA3 0.373 4.337 3.960 0.007 0.000 0.239 303 G C 0.611 175.487 174.900 -0.040 0.000 1.295 303 G CA 0.475 45.545 45.100 -0.051 0.000 0.884 303 G HN 1.157 nan 8.290 nan 0.000 0.537 304 S N -0.276 115.403 115.700 -0.035 0.000 2.874 304 S HA 0.064 4.538 4.470 0.007 0.000 0.257 304 S C 0.650 175.224 174.600 -0.043 0.000 0.975 304 S CA 0.036 58.215 58.200 -0.035 0.000 1.326 304 S CB 0.489 63.685 63.200 -0.007 0.000 1.215 304 S HN 0.402 nan 8.310 nan 0.000 0.679 305 D N 2.656 123.040 120.400 -0.027 0.000 2.178 305 D HA 0.044 4.688 4.640 0.007 0.000 0.201 305 D C 1.700 177.956 176.300 -0.073 0.000 0.980 305 D CA 1.025 55.032 54.000 0.012 0.000 0.842 305 D CB -0.196 40.655 40.800 0.084 0.000 0.948 305 D HN 0.483 nan 8.370 nan 0.000 0.472 306 I N 1.338 121.779 120.570 -0.215 0.000 2.110 306 I HA -0.295 3.879 4.170 0.007 0.000 0.236 306 I C 2.703 178.457 176.117 -0.605 0.000 1.068 306 I CA 1.152 62.064 61.300 -0.646 0.000 1.333 306 I CB -0.507 37.239 38.000 -0.423 0.000 1.054 306 I HN 0.028 nan 8.210 nan 0.000 0.402 307 Q N 0.528 120.147 119.800 -0.302 0.000 2.234 307 Q HA -0.193 4.152 4.340 0.007 0.000 0.206 307 Q C 1.177 177.104 176.000 -0.122 0.000 0.980 307 Q CA 1.516 57.206 55.803 -0.188 0.000 0.869 307 Q CB -0.532 28.136 28.738 -0.115 0.000 0.912 307 Q HN 0.450 nan 8.270 nan 0.000 0.436 308 N N 1.101 119.747 118.700 -0.090 0.000 2.398 308 N HA -0.011 4.734 4.740 0.007 0.000 0.188 308 N C -0.552 174.979 175.510 0.035 0.000 1.122 308 N CA 0.345 53.383 53.050 -0.020 0.000 0.866 308 N CB -0.037 38.449 38.487 -0.001 0.000 0.970 308 N HN 0.342 nan 8.380 nan 0.000 0.462 309 N N 0.735 119.457 118.700 0.036 0.000 2.727 309 N HA -0.172 4.573 4.740 0.007 0.000 0.251 309 N C -1.216 174.566 175.510 0.454 0.000 1.040 309 N CA 0.541 53.760 53.050 0.281 0.000 0.712 309 N CB -0.497 38.132 38.487 0.237 0.000 0.912 309 N HN 0.007 nan 8.380 nan 0.000 0.545 310 K N 0.524 121.167 120.400 0.405 0.000 2.118 310 K HA 0.338 4.662 4.320 0.007 0.000 0.267 310 K C 0.062 176.861 176.600 0.332 0.000 0.991 310 K CA -0.841 55.609 56.287 0.272 0.000 0.916 310 K CB 1.002 33.608 32.500 0.177 0.000 1.041 310 K HN 0.269 nan 8.250 nan 0.000 0.455 311 L N 3.055 124.295 121.223 0.028 0.000 2.356 311 L HA 0.124 4.468 4.340 0.007 0.000 0.282 311 L C -0.005 177.000 176.870 0.226 0.000 1.132 311 L CA 0.279 55.125 54.840 0.009 0.000 0.923 311 L CB -0.346 41.513 42.059 -0.333 0.000 1.278 311 L HN 0.708 nan 8.230 nan 0.000 0.436 312 T N -0.274 114.408 114.554 0.213 0.000 2.936 312 T HA 0.185 4.539 4.350 0.007 0.000 0.282 312 T C 0.622 175.287 174.700 -0.059 0.000 1.003 312 T CA -0.484 61.760 62.100 0.241 0.000 1.005 312 T CB 0.701 69.708 68.868 0.232 0.000 1.097 312 T HN 0.668 nan 8.240 nan 0.000 0.532 313 W N 1.361 122.456 121.300 -0.341 0.000 2.355 313 W HA 0.107 4.772 4.660 0.008 0.000 0.309 313 W C -1.448 174.964 176.519 -0.178 0.000 1.206 313 W CA 1.150 58.238 57.345 -0.429 0.000 1.284 313 W CB -1.259 28.000 29.460 -0.336 0.000 1.145 313 W HN 0.618 nan 8.180 nan 0.000 0.502 314 P HA -0.223 nan 4.420 nan 0.000 0.216 314 P C 1.759 178.850 177.300 -0.348 0.000 1.150 314 P CA 1.697 64.618 63.100 -0.298 0.000 0.837 314 P CB -0.355 30.997 31.700 -0.579 0.000 0.786 315 L N -0.808 120.346 121.223 -0.114 0.000 2.017 315 L HA -0.132 4.212 4.340 0.007 0.000 0.208 315 L C 2.131 178.884 176.870 -0.194 0.000 1.073 315 L CA 1.838 56.661 54.840 -0.027 0.000 0.745 315 L CB -1.088 40.907 42.059 -0.107 0.000 0.894 315 L HN -0.140 nan 8.230 nan 0.000 0.432 316 I N -0.633 119.695 120.570 -0.402 0.000 2.202 316 I HA -0.231 3.943 4.170 0.007 0.000 0.242 316 I C 2.464 178.217 176.117 -0.607 0.000 1.091 316 I CA 1.169 62.093 61.300 -0.627 0.000 1.368 316 I CB -0.480 36.861 38.000 -1.098 0.000 1.058 316 I HN 0.192 nan 8.210 nan 0.000 0.410 317 K N 1.107 121.106 120.400 -0.667 0.000 2.063 317 K HA -0.150 4.174 4.320 0.007 0.000 0.208 317 K C 2.033 178.408 176.600 -0.375 0.000 1.048 317 K CA 2.069 58.008 56.287 -0.580 0.000 0.928 317 K CB -0.770 31.127 32.500 -1.005 0.000 0.713 317 K HN 0.228 nan 8.250 nan 0.000 0.442 318 T N 0.188 114.589 114.554 -0.256 0.000 2.737 318 T HA -0.080 4.274 4.350 0.007 0.000 0.265 318 T C 1.575 176.104 174.700 -0.284 0.000 1.038 318 T CA 1.344 63.328 62.100 -0.193 0.000 1.144 318 T CB -0.453 68.469 68.868 0.089 0.000 0.866 318 T HN 0.146 nan 8.240 nan 0.000 0.434 319 F N 1.625 121.381 119.950 -0.324 0.000 2.202 319 F HA -0.059 4.472 4.527 0.007 0.000 0.301 319 F C 2.500 178.125 175.800 -0.291 0.000 1.082 319 F CA 1.196 59.015 58.000 -0.303 0.000 1.313 319 F CB -0.122 38.705 39.000 -0.289 0.000 1.024 319 F HN 0.195 nan 8.300 nan 0.000 0.495 320 E N -0.090 120.011 120.200 -0.165 0.000 2.150 320 E HA -0.164 4.190 4.350 0.007 0.000 0.193 320 E C 1.986 178.477 176.600 -0.181 0.000 0.985 320 E CA 1.096 57.398 56.400 -0.164 0.000 0.814 320 E CB -0.041 29.557 29.700 -0.170 0.000 0.752 320 E HN 0.425 nan 8.360 nan 0.000 0.466 321 L N 0.457 121.526 121.223 -0.256 0.000 2.470 321 L HA 0.151 4.495 4.340 0.007 0.000 0.219 321 L C 1.540 178.233 176.870 -0.295 0.000 1.071 321 L CA -0.238 54.477 54.840 -0.209 0.000 0.850 321 L CB 0.184 42.147 42.059 -0.159 0.000 1.040 321 L HN 0.236 nan 8.230 nan 0.000 0.475 322 C N 0.014 118.942 119.300 -0.620 0.000 2.500 322 C HA 0.546 5.010 4.460 0.007 0.000 0.367 322 C C 1.386 176.189 174.990 -0.313 0.000 1.283 322 C CA -1.308 57.263 59.018 -0.744 0.000 2.456 322 C CB 0.700 27.811 27.740 -1.049 0.000 2.457 322 C HN 0.413 nan 8.230 nan 0.000 0.632 323 S N 0.724 116.353 115.700 -0.119 0.000 2.593 323 S HA 0.195 4.670 4.470 0.007 0.000 0.269 323 S C 0.760 175.266 174.600 -0.157 0.000 1.334 323 S CA 0.223 58.377 58.200 -0.076 0.000 1.015 323 S CB 0.770 63.980 63.200 0.017 0.000 0.912 323 S HN 0.874 nan 8.310 nan 0.000 0.541 324 E N 1.682 121.805 120.200 -0.129 0.000 2.085 324 E HA -0.018 4.336 4.350 0.007 0.000 0.194 324 E C -0.874 175.654 176.600 -0.119 0.000 0.994 324 E CA 1.641 57.957 56.400 -0.140 0.000 0.801 324 E CB -1.588 28.057 29.700 -0.091 0.000 0.743 324 E HN 0.659 nan 8.360 nan 0.000 0.453 325 P HA -0.064 nan 4.420 nan 0.000 0.220 325 P C 0.385 177.648 177.300 -0.062 0.000 1.148 325 P CA 1.215 64.282 63.100 -0.054 0.000 0.803 325 P CB 0.095 31.779 31.700 -0.027 0.000 0.782 326 D N -0.808 119.546 120.400 -0.077 0.000 2.234 326 D HA -0.059 4.585 4.640 0.007 0.000 0.205 326 D C 1.774 177.966 176.300 -0.180 0.000 0.962 326 D CA 0.868 54.821 54.000 -0.078 0.000 0.855 326 D CB -0.273 40.524 40.800 -0.005 0.000 0.951 326 D HN 0.173 nan 8.370 nan 0.000 0.500 327 K N 0.228 120.445 120.400 -0.306 0.000 2.057 327 K HA -0.060 4.265 4.320 0.007 0.000 0.206 327 K C 1.868 178.385 176.600 -0.138 0.000 1.050 327 K CA 0.562 56.583 56.287 -0.442 0.000 0.935 327 K CB 0.141 32.272 32.500 -0.616 0.000 0.715 327 K HN 0.109 nan 8.250 nan 0.000 0.439 328 I N 1.651 122.163 120.570 -0.096 0.000 2.315 328 I HA -0.225 3.950 4.170 0.007 0.000 0.248 328 I C 2.084 178.188 176.117 -0.023 0.000 1.117 328 I CA 1.412 62.688 61.300 -0.040 0.000 1.404 328 I CB -0.746 37.230 38.000 -0.040 0.000 1.071 328 I HN 0.159 nan 8.210 nan 0.000 0.419 329 K N 0.691 121.073 120.400 -0.030 0.000 2.057 329 K HA -0.139 4.185 4.320 0.007 0.000 0.207 329 K C 2.156 178.758 176.600 0.004 0.000 1.049 329 K CA 1.319 57.597 56.287 -0.013 0.000 0.931 329 K CB -0.083 32.410 32.500 -0.012 0.000 0.714 329 K HN 0.236 nan 8.250 nan 0.000 0.440 330 I N 0.338 120.914 120.570 0.011 0.000 2.202 330 I HA -0.275 3.899 4.170 0.007 0.000 0.242 330 I C 2.180 178.333 176.117 0.061 0.000 1.091 330 I CA 0.926 62.260 61.300 0.057 0.000 1.368 330 I CB -0.265 37.797 38.000 0.103 0.000 1.058 330 I HN -0.078 nan 8.210 nan 0.000 0.410 331 V N 1.322 121.262 119.914 0.043 0.000 2.332 331 V HA -0.358 3.766 4.120 0.007 0.000 0.248 331 V C 2.978 179.074 176.094 0.003 0.000 1.055 331 V CA 2.660 64.961 62.300 0.001 0.000 1.038 331 V CB -1.332 30.492 31.823 0.002 0.000 0.651 331 V HN 0.577 nan 8.190 nan 0.000 0.450 332 K N -0.179 120.226 120.400 0.008 0.000 2.155 332 K HA -0.105 4.219 4.320 0.007 0.000 0.203 332 K C 1.671 178.276 176.600 0.009 0.000 1.052 332 K CA 1.692 57.981 56.287 0.002 0.000 0.948 332 K CB -0.565 31.933 32.500 -0.004 0.000 0.728 332 K HN 0.659 nan 8.250 nan 0.000 0.448 333 N N -1.705 117.010 118.700 0.025 0.000 2.250 333 N HA 0.083 4.827 4.740 0.007 0.000 0.190 333 N C -0.499 175.034 175.510 0.038 0.000 1.116 333 N CA -0.225 52.835 53.050 0.017 0.000 0.881 333 N CB 0.423 38.910 38.487 0.000 0.000 1.006 333 N HN 0.468 nan 8.380 nan 0.000 0.491 334 Y N 1.193 121.458 120.300 -0.058 0.000 2.304 334 Y HA 0.333 4.887 4.550 0.007 0.000 0.327 334 Y C 1.438 177.311 175.900 -0.044 0.000 1.209 334 Y CA 0.902 58.971 58.100 -0.053 0.000 1.299 334 Y CB 0.885 39.311 38.460 -0.057 0.000 1.249 334 Y HN 0.300 nan 8.280 nan 0.000 0.519 335 G N 3.173 111.845 108.800 -0.213 0.000 2.160 335 G HA2 -0.283 3.682 3.960 0.007 0.000 0.244 335 G HA3 -0.283 3.682 3.960 0.007 0.000 0.244 335 G C -0.348 174.508 174.900 -0.074 0.000 1.022 335 G CA 0.054 45.096 45.100 -0.097 0.000 0.741 335 G HN 0.516 nan 8.290 nan 0.000 0.508 336 K N 0.287 120.626 120.400 -0.103 0.000 2.413 336 K HA 0.283 4.607 4.320 0.007 0.000 0.257 336 K C -0.248 176.305 176.600 -0.078 0.000 0.946 336 K CA -0.860 55.386 56.287 -0.068 0.000 0.823 336 K CB 0.937 33.407 32.500 -0.050 0.000 1.109 336 K HN 0.084 nan 8.250 nan 0.000 0.427 337 N N 4.152 122.818 118.700 -0.057 0.000 2.895 337 N HA -0.013 4.732 4.740 0.007 0.000 0.277 337 N C -1.316 174.169 175.510 -0.042 0.000 1.185 337 N CA 0.358 53.378 53.050 -0.050 0.000 1.106 337 N CB -0.092 38.374 38.487 -0.034 0.000 1.422 337 N HN 0.628 nan 8.380 nan 0.000 0.521 338 N N 4.263 122.934 118.700 -0.049 0.000 2.537 338 N HA -0.000 4.744 4.740 0.007 0.000 0.281 338 N C 0.751 176.233 175.510 -0.047 0.000 1.097 338 N CA -0.482 52.544 53.050 -0.040 0.000 0.964 338 N CB 1.007 39.472 38.487 -0.036 0.000 1.588 338 N HN 0.134 nan 8.380 nan 0.000 0.511 339 L N 3.701 124.900 121.223 -0.039 0.000 1.997 339 L HA -0.188 4.157 4.340 0.007 0.000 0.216 339 L C 1.977 178.822 176.870 -0.041 0.000 1.074 339 L CA 2.892 57.708 54.840 -0.039 0.000 0.763 339 L CB -0.943 41.098 42.059 -0.029 0.000 0.890 339 L HN 0.754 nan 8.230 nan 0.000 0.434 340 A N -0.871 121.928 122.820 -0.034 0.000 1.908 340 A HA -0.251 4.073 4.320 0.007 0.000 0.218 340 A C 2.423 179.984 177.584 -0.039 0.000 1.181 340 A CA 1.832 53.850 52.037 -0.032 0.000 0.627 340 A CB -1.262 17.723 19.000 -0.024 0.000 0.818 340 A HN 0.678 nan 8.150 nan 0.000 0.445 341 C N -1.434 117.840 119.300 -0.044 0.000 2.453 341 C HA -0.050 4.414 4.460 0.007 0.000 0.277 341 C C 2.762 177.708 174.990 -0.074 0.000 1.262 341 C CA 1.062 60.050 59.018 -0.050 0.000 1.718 341 C CB -1.197 26.513 27.740 -0.050 0.000 2.031 341 C HN 0.465 nan 8.230 nan 0.000 0.480 342 V N 0.891 120.752 119.914 -0.090 0.000 2.358 342 V HA -0.218 3.906 4.120 0.007 0.000 0.246 342 V C 2.439 178.467 176.094 -0.110 0.000 1.047 342 V CA 1.773 64.001 62.300 -0.120 0.000 1.035 342 V CB -0.632 31.121 31.823 -0.116 0.000 0.658 342 V HN 0.552 nan 8.190 nan 0.000 0.452 343 K N -0.269 120.085 120.400 -0.078 0.000 2.103 343 K HA -0.161 4.164 4.320 0.007 0.000 0.207 343 K C 2.069 178.631 176.600 -0.064 0.000 1.048 343 K CA 1.442 57.692 56.287 -0.062 0.000 0.930 343 K CB -0.381 32.094 32.500 -0.041 0.000 0.716 343 K HN 0.346 nan 8.250 nan 0.000 0.444 344 V N 1.839 121.716 119.914 -0.062 0.000 2.255 344 V HA -0.277 3.847 4.120 0.007 0.000 0.247 344 V C 2.216 178.253 176.094 -0.094 0.000 1.051 344 V CA 1.526 63.794 62.300 -0.054 0.000 1.018 344 V CB -0.395 31.406 31.823 -0.037 0.000 0.641 344 V HN 0.265 nan 8.190 nan 0.000 0.445 345 I N 0.286 120.764 120.570 -0.154 0.000 2.226 345 I HA -0.188 3.986 4.170 0.007 0.000 0.245 345 I C 2.262 178.066 176.117 -0.522 0.000 1.100 345 I CA 1.615 62.719 61.300 -0.326 0.000 1.374 345 I CB -1.499 36.341 38.000 -0.266 0.000 1.057 345 I HN 0.330 nan 8.210 nan 0.000 0.413 346 D N 0.854 121.079 120.400 -0.292 0.000 2.117 346 D HA -0.155 4.489 4.640 0.007 0.000 0.197 346 D C 2.443 178.734 176.300 -0.015 0.000 0.987 346 D CA 1.858 55.770 54.000 -0.147 0.000 0.829 346 D CB -0.168 40.580 40.800 -0.087 0.000 0.961 346 D HN 0.370 nan 8.370 nan 0.000 0.460 347 S N -0.009 115.678 115.700 -0.022 0.000 2.368 347 S HA -0.110 4.364 4.470 0.007 0.000 0.225 347 S C 2.131 176.779 174.600 0.080 0.000 1.030 347 S CA 0.662 58.882 58.200 0.033 0.000 0.999 347 S CB -0.597 62.608 63.200 0.009 0.000 0.844 347 S HN 0.260 nan 8.310 nan 0.000 0.459 348 L N -0.502 120.755 121.223 0.057 0.000 2.141 348 L HA -0.005 4.339 4.340 0.007 0.000 0.209 348 L C 2.462 179.571 176.870 0.400 0.000 1.094 348 L CA 1.324 56.283 54.840 0.197 0.000 0.763 348 L CB -0.561 41.570 42.059 0.120 0.000 0.908 348 L HN 0.407 nan 8.230 nan 0.000 0.437 349 Y N -0.912 119.528 120.300 0.233 0.000 2.373 349 Y HA -0.225 4.329 4.550 0.007 0.000 0.293 349 Y C 2.881 178.987 175.900 0.342 0.000 1.129 349 Y CA 0.562 58.844 58.100 0.303 0.000 1.226 349 Y CB 0.043 38.662 38.460 0.265 0.000 1.000 349 Y HN 0.143 nan 8.280 nan 0.000 0.549 350 E N 0.636 121.075 120.200 0.398 0.000 2.076 350 E HA -0.212 4.143 4.350 0.007 0.000 0.190 350 E C 2.003 178.704 176.600 0.169 0.000 0.979 350 E CA 1.210 57.773 56.400 0.273 0.000 0.807 350 E CB -0.232 29.584 29.700 0.193 0.000 0.761 350 E HN 0.606 nan 8.360 nan 0.000 0.454 351 Q N -1.377 118.488 119.800 0.109 0.000 2.061 351 Q HA -0.158 4.186 4.340 0.007 0.000 0.204 351 Q C 1.321 177.206 176.000 -0.192 0.000 0.984 351 Q CA 1.975 57.724 55.803 -0.090 0.000 0.846 351 Q CB -0.193 28.429 28.738 -0.193 0.000 0.902 351 Q HN 0.648 nan 8.270 nan 0.000 0.421 352 Y N 0.158 120.561 120.300 0.173 0.000 2.495 352 Y HA 0.072 4.627 4.550 0.007 0.000 0.293 352 Y C 0.177 176.249 175.900 0.287 0.000 1.186 352 Y CA 0.034 58.247 58.100 0.189 0.000 1.266 352 Y CB 0.476 39.019 38.460 0.138 0.000 1.101 352 Y HN -0.217 nan 8.280 nan 0.000 0.517 353 K N -0.437 120.147 120.400 0.306 0.000 3.156 353 K HA -0.216 4.108 4.320 0.007 0.000 0.266 353 K C 0.980 177.785 176.600 0.342 0.000 0.966 353 K CA 0.713 57.138 56.287 0.229 0.000 0.719 353 K CB -2.613 29.942 32.500 0.090 0.000 1.333 353 K HN 0.481 nan 8.250 nan 0.000 0.468 354 I N -0.010 120.813 120.570 0.423 0.000 2.248 354 I HA -0.215 3.959 4.170 0.007 0.000 0.248 354 I C 2.710 179.040 176.117 0.356 0.000 1.107 354 I CA 1.606 63.180 61.300 0.457 0.000 1.373 354 I CB -0.722 37.511 38.000 0.387 0.000 1.055 354 I HN 0.455 nan 8.210 nan 0.000 0.418 355 R N 0.479 120.984 120.500 0.008 0.000 2.091 355 R HA -0.167 4.177 4.340 0.007 0.000 0.238 355 R C 2.545 178.890 176.300 0.074 0.000 1.136 355 R CA 1.645 57.681 56.100 -0.106 0.000 0.959 355 R CB -0.015 30.069 30.300 -0.360 0.000 0.856 355 R HN 0.219 nan 8.270 nan 0.000 0.437 356 K N -0.781 119.631 120.400 0.019 0.000 2.025 356 K HA -0.077 4.247 4.320 0.007 0.000 0.207 356 K C 1.924 178.493 176.600 -0.051 0.000 1.049 356 K CA 1.247 57.494 56.287 -0.066 0.000 0.933 356 K CB -0.668 31.733 32.500 -0.166 0.000 0.714 356 K HN 0.490 nan 8.250 nan 0.000 0.438 357 H N -1.378 117.818 119.070 0.211 0.000 2.421 357 H HA -0.084 4.476 4.556 0.007 0.000 0.298 357 H C 2.071 177.635 175.328 0.394 0.000 1.087 357 H CA 1.847 58.084 56.048 0.316 0.000 1.330 357 H CB -0.384 29.602 29.762 0.372 0.000 1.388 357 H HN 0.408 nan 8.280 nan 0.000 0.526 358 Y N 2.092 122.611 120.300 0.365 0.000 2.145 358 Y HA -0.184 4.370 4.550 0.007 0.000 0.286 358 Y C 2.295 178.146 175.900 -0.082 0.000 1.145 358 Y CA 1.575 59.661 58.100 -0.022 0.000 1.148 358 Y CB -0.224 38.155 38.460 -0.135 0.000 0.981 358 Y HN 0.074 nan 8.280 nan 0.000 0.507 359 E N -0.575 119.422 120.200 -0.339 0.000 2.118 359 E HA -0.240 4.114 4.350 0.007 0.000 0.195 359 E C 2.434 178.871 176.600 -0.272 0.000 0.992 359 E CA 1.626 57.821 56.400 -0.341 0.000 0.804 359 E CB -0.325 29.296 29.700 -0.132 0.000 0.741 359 E HN 0.438 nan 8.360 nan 0.000 0.458 360 S N -0.549 115.067 115.700 -0.141 0.000 2.387 360 S HA -0.180 4.295 4.470 0.007 0.000 0.226 360 S C 1.928 176.470 174.600 -0.096 0.000 1.026 360 S CA 0.821 58.977 58.200 -0.073 0.000 0.972 360 S CB -0.260 62.955 63.200 0.025 0.000 0.814 360 S HN 0.454 nan 8.310 nan 0.000 0.477 361 Y N 2.314 122.489 120.300 -0.208 0.000 2.133 361 Y HA -0.029 4.525 4.550 0.007 0.000 0.287 361 Y C 2.536 178.264 175.900 -0.286 0.000 1.134 361 Y CA 2.280 60.238 58.100 -0.237 0.000 1.133 361 Y CB -0.741 37.481 38.460 -0.396 0.000 0.987 361 Y HN 0.260 nan 8.280 nan 0.000 0.502 362 E N 1.373 121.188 120.200 -0.641 0.000 2.070 362 E HA -0.306 4.048 4.350 0.007 0.000 0.197 362 E C 2.245 178.701 176.600 -0.240 0.000 1.004 362 E CA 1.955 58.092 56.400 -0.437 0.000 0.805 362 E CB -0.438 28.937 29.700 -0.543 0.000 0.744 362 E HN 0.576 nan 8.360 nan 0.000 0.451 363 K N 0.231 120.482 120.400 -0.249 0.000 2.032 363 K HA -0.149 4.176 4.320 0.007 0.000 0.209 363 K C 2.036 178.517 176.600 -0.199 0.000 1.048 363 K CA 1.573 57.755 56.287 -0.176 0.000 0.927 363 K CB -0.288 32.127 32.500 -0.141 0.000 0.712 363 K HN 0.106 nan 8.250 nan 0.000 0.441 364 A N 0.766 123.440 122.820 -0.242 0.000 1.929 364 A HA -0.161 4.163 4.320 0.007 0.000 0.216 364 A C 2.077 179.484 177.584 -0.296 0.000 1.176 364 A CA 1.510 53.410 52.037 -0.227 0.000 0.628 364 A CB -0.458 18.433 19.000 -0.181 0.000 0.816 364 A HN 0.504 nan 8.150 nan 0.000 0.444 365 Q N 0.123 119.643 119.800 -0.467 0.000 2.123 365 Q HA -0.081 4.263 4.340 0.007 0.000 0.199 365 Q C 2.002 177.757 176.000 -0.409 0.000 0.966 365 Q CA 2.023 57.555 55.803 -0.452 0.000 0.845 365 Q CB -0.272 28.072 28.738 -0.657 0.000 0.907 365 Q HN 0.639 nan 8.270 nan 0.000 0.439 366 K N -0.694 119.468 120.400 -0.396 0.000 2.103 366 K HA -0.149 4.175 4.320 0.007 0.000 0.207 366 K C 1.822 178.224 176.600 -0.330 0.000 1.048 366 K CA 1.277 57.288 56.287 -0.460 0.000 0.930 366 K CB -0.266 32.059 32.500 -0.291 0.000 0.716 366 K HN 0.265 nan 8.250 nan 0.000 0.444 367 A N 0.897 123.569 122.820 -0.246 0.000 1.898 367 A HA -0.162 4.162 4.320 0.007 0.000 0.216 367 A C 2.125 179.598 177.584 -0.185 0.000 1.181 367 A CA 1.828 53.752 52.037 -0.188 0.000 0.620 367 A CB -0.603 18.308 19.000 -0.148 0.000 0.819 367 A HN 0.236 nan 8.150 nan 0.000 0.442 368 K N -0.247 120.034 120.400 -0.198 0.000 2.057 368 K HA -0.055 4.270 4.320 0.007 0.000 0.207 368 K C 1.883 178.366 176.600 -0.195 0.000 1.049 368 K CA 1.483 57.667 56.287 -0.172 0.000 0.931 368 K CB -0.843 31.562 32.500 -0.159 0.000 0.714 368 K HN 0.609 nan 8.250 nan 0.000 0.440 369 I N 0.391 120.800 120.570 -0.268 0.000 2.142 369 I HA -0.231 3.943 4.170 0.007 0.000 0.240 369 I C 2.285 178.251 176.117 -0.251 0.000 1.078 369 I CA 1.013 62.134 61.300 -0.299 0.000 1.343 369 I CB -0.298 37.432 38.000 -0.449 0.000 1.046 369 I HN 0.181 nan 8.210 nan 0.000 0.405 370 L N 0.227 121.303 121.223 -0.244 0.000 2.079 370 L HA -0.228 4.117 4.340 0.007 0.000 0.210 370 L C 2.749 179.526 176.870 -0.154 0.000 1.081 370 L CA 1.819 56.542 54.840 -0.195 0.000 0.752 370 L CB -1.539 40.413 42.059 -0.179 0.000 0.896 370 L HN 0.264 nan 8.230 nan 0.000 0.433 371 S N -0.795 114.819 115.700 -0.143 0.000 2.368 371 S HA -0.143 4.331 4.470 0.007 0.000 0.225 371 S C 2.116 176.645 174.600 -0.119 0.000 1.030 371 S CA 1.233 59.364 58.200 -0.115 0.000 0.999 371 S CB -0.007 63.132 63.200 -0.102 0.000 0.844 371 S HN 0.451 nan 8.310 nan 0.000 0.459 372 A N 1.162 123.901 122.820 -0.134 0.000 1.930 372 A HA 0.104 4.428 4.320 0.007 0.000 0.217 372 A C 2.102 179.598 177.584 -0.148 0.000 1.175 372 A CA 1.214 53.172 52.037 -0.132 0.000 0.627 372 A CB -0.686 18.233 19.000 -0.135 0.000 0.815 372 A HN 0.614 nan 8.150 nan 0.000 0.443 373 I N 0.310 120.785 120.570 -0.159 0.000 2.226 373 I HA -0.266 3.908 4.170 0.007 0.000 0.245 373 I C 1.830 177.856 176.117 -0.152 0.000 1.100 373 I CA 1.126 62.333 61.300 -0.155 0.000 1.374 373 I CB -0.420 37.483 38.000 -0.163 0.000 1.057 373 I HN 0.296 nan 8.210 nan 0.000 0.413 374 N N 0.883 119.498 118.700 -0.143 0.000 2.364 374 N HA -0.168 4.576 4.740 0.007 0.000 0.183 374 N C 1.331 176.704 175.510 -0.227 0.000 1.022 374 N CA 1.064 54.034 53.050 -0.134 0.000 0.883 374 N CB -0.191 38.240 38.487 -0.092 0.000 0.965 374 N HN 0.508 nan 8.380 nan 0.000 0.438 375 E N -0.010 120.025 120.200 -0.275 0.000 2.489 375 E HA 0.113 4.468 4.350 0.007 0.000 0.193 375 E C 1.562 177.785 176.600 -0.629 0.000 1.057 375 E CA -0.155 55.985 56.400 -0.434 0.000 0.866 375 E CB 0.164 29.746 29.700 -0.198 0.000 0.916 375 E HN 0.281 nan 8.360 nan 0.000 0.500 376 L N 0.290 121.260 121.223 -0.423 0.000 2.156 376 L HA -0.096 4.248 4.340 0.007 0.000 0.208 376 L C 0.138 176.902 176.870 -0.176 0.000 1.095 376 L CA 0.540 55.232 54.840 -0.248 0.000 0.770 376 L CB -0.302 41.681 42.059 -0.125 0.000 0.914 376 L HN 0.356 nan 8.230 nan 0.000 0.439 377 H N -0.546 118.537 119.070 0.022 0.000 2.756 377 H HA -0.209 4.352 4.556 0.007 0.000 0.315 377 H C -0.258 175.099 175.328 0.048 0.000 1.210 377 H CA 0.780 56.838 56.048 0.018 0.000 1.150 377 H CB -2.473 27.291 29.762 0.003 0.000 1.463 377 H HN 0.440 nan 8.280 nan 0.000 0.427 378 H N 0.452 119.537 119.070 0.026 0.000 3.198 378 H HA 0.134 4.694 4.556 0.007 0.000 0.317 378 H C 0.825 176.158 175.328 0.007 0.000 1.178 378 H CA -0.259 55.794 56.048 0.007 0.000 1.609 378 H CB 0.616 30.364 29.762 -0.024 0.000 1.819 378 H HN 0.402 nan 8.280 nan 0.000 0.533 379 E N 2.419 122.623 120.200 0.007 0.000 2.118 379 E HA -0.128 4.227 4.350 0.007 0.000 0.195 379 E C 1.819 178.528 176.600 0.183 0.000 0.992 379 E CA 1.231 57.672 56.400 0.068 0.000 0.804 379 E CB 0.270 29.974 29.700 0.008 0.000 0.741 379 E HN 0.798 nan 8.360 nan 0.000 0.458 380 G N 1.630 110.603 108.800 0.289 0.000 2.433 380 G HA2 -0.245 3.720 3.960 0.007 0.000 0.216 380 G HA3 -0.245 3.720 3.960 0.007 0.000 0.216 380 G C 1.627 176.709 174.900 0.304 0.000 1.186 380 G CA 0.665 46.018 45.100 0.421 0.000 0.779 380 G HN 0.116 nan 8.290 nan 0.000 0.543 381 I N 0.569 121.291 120.570 0.254 0.000 2.226 381 I HA -0.151 4.023 4.170 0.007 0.000 0.245 381 I C 2.774 178.872 176.117 -0.030 0.000 1.100 381 I CA 1.242 62.520 61.300 -0.037 0.000 1.374 381 I CB -0.297 37.530 38.000 -0.289 0.000 1.057 381 I HN 0.259 nan 8.210 nan 0.000 0.413 382 E N 0.022 120.241 120.200 0.032 0.000 2.085 382 E HA -0.294 4.061 4.350 0.007 0.000 0.194 382 E C 2.075 178.651 176.600 -0.040 0.000 0.994 382 E CA 1.724 58.114 56.400 -0.017 0.000 0.801 382 E CB -0.271 29.437 29.700 0.013 0.000 0.743 382 E HN 0.526 nan 8.360 nan 0.000 0.453 383 Y N 1.221 121.455 120.300 -0.110 0.000 2.114 383 Y HA -0.239 4.315 4.550 0.007 0.000 0.284 383 Y C 2.119 177.902 175.900 -0.195 0.000 1.143 383 Y CA 1.220 59.215 58.100 -0.175 0.000 1.135 383 Y CB -0.483 37.816 38.460 -0.270 0.000 0.980 383 Y HN -0.196 nan 8.280 nan 0.000 0.499 384 V N 0.982 120.633 119.914 -0.438 0.000 2.287 384 V HA -0.352 3.773 4.120 0.007 0.000 0.248 384 V C 2.565 178.495 176.094 -0.274 0.000 1.053 384 V CA 2.237 64.308 62.300 -0.382 0.000 1.027 384 V CB -0.904 30.806 31.823 -0.187 0.000 0.646 384 V HN 0.487 nan 8.190 nan 0.000 0.447 385 L N -0.774 120.315 121.223 -0.223 0.000 2.093 385 L HA -0.173 4.171 4.340 0.007 0.000 0.208 385 L C 2.591 179.312 176.870 -0.248 0.000 1.085 385 L CA 1.611 56.325 54.840 -0.210 0.000 0.755 385 L CB -0.620 41.331 42.059 -0.179 0.000 0.904 385 L HN 0.303 nan 8.230 nan 0.000 0.435 386 K N -0.749 119.502 120.400 -0.248 0.000 2.057 386 K HA -0.223 4.102 4.320 0.007 0.000 0.206 386 K C 2.154 178.604 176.600 -0.251 0.000 1.050 386 K CA 1.529 57.676 56.287 -0.233 0.000 0.935 386 K CB -0.279 32.114 32.500 -0.178 0.000 0.715 386 K HN 0.137 nan 8.250 nan 0.000 0.439 387 Y N 1.743 121.756 120.300 -0.478 0.000 2.163 387 Y HA -0.216 4.338 4.550 0.006 0.000 0.288 387 Y C 2.006 177.712 175.900 -0.323 0.000 1.136 387 Y CA 1.116 58.938 58.100 -0.464 0.000 1.147 387 Y CB -0.540 37.477 38.460 -0.738 0.000 0.987 387 Y HN -0.027 nan 8.280 nan 0.000 0.509 388 L N 0.059 120.977 121.223 -0.510 0.000 2.013 388 L HA -0.211 4.134 4.340 0.007 0.000 0.212 388 L C 2.255 178.868 176.870 -0.428 0.000 1.073 388 L CA 1.941 56.490 54.840 -0.484 0.000 0.753 388 L CB -1.186 40.707 42.059 -0.277 0.000 0.890 388 L HN 0.379 nan 8.230 nan 0.000 0.432 389 L N -0.419 120.582 121.223 -0.370 0.000 2.187 389 L HA -0.182 4.163 4.340 0.007 0.000 0.213 389 L C 2.374 179.019 176.870 -0.376 0.000 1.100 389 L CA 1.682 56.298 54.840 -0.373 0.000 0.765 389 L CB -0.768 41.069 42.059 -0.370 0.000 0.904 389 L HN 0.391 nan 8.230 nan 0.000 0.437 390 E N -0.497 119.490 120.200 -0.355 0.000 2.122 390 E HA -0.047 4.308 4.350 0.007 0.000 0.190 390 E C 2.020 178.436 176.600 -0.306 0.000 0.977 390 E CA 1.477 57.706 56.400 -0.285 0.000 0.820 390 E CB -0.128 29.455 29.700 -0.195 0.000 0.770 390 E HN 0.729 nan 8.360 nan 0.000 0.462 391 I N -1.679 118.641 120.570 -0.416 0.000 3.860 391 I HA 0.046 4.220 4.170 0.007 0.000 0.319 391 I C 1.946 177.908 176.117 -0.259 0.000 1.279 391 I CA 0.073 61.172 61.300 -0.337 0.000 1.220 391 I CB -0.224 37.493 38.000 -0.471 0.000 1.027 391 I HN -0.137 nan 8.210 nan 0.000 0.428 392 L N 1.111 122.133 121.223 -0.336 0.000 2.034 392 L HA -0.228 4.116 4.340 0.007 0.000 0.217 392 L C 2.159 179.087 176.870 0.095 0.000 1.077 392 L CA 2.270 56.961 54.840 -0.250 0.000 0.769 392 L CB -0.803 41.013 42.059 -0.406 0.000 0.890 392 L HN 0.375 nan 8.230 nan 0.000 0.435 393 F N -2.686 117.274 119.950 0.017 0.000 2.664 393 F HA -0.023 4.508 4.527 0.006 0.000 0.296 393 F C 1.885 177.729 175.800 0.074 0.000 1.125 393 F CA 0.494 58.508 58.000 0.023 0.000 1.444 393 F CB -0.185 38.688 39.000 -0.212 0.000 1.114 393 F HN 0.046 nan 8.300 nan 0.000 0.576 394 T N -1.213 113.447 114.554 0.177 0.000 3.038 394 T HA 0.417 4.772 4.350 0.007 0.000 0.244 394 T C 1.014 175.760 174.700 0.076 0.000 1.016 394 T CA 0.654 62.825 62.100 0.118 0.000 1.098 394 T CB 0.289 69.201 68.868 0.072 0.000 0.954 394 T HN 0.419 nan 8.240 nan 0.000 0.469 395 G N 1.013 109.828 108.800 0.024 0.000 2.627 395 G HA2 0.356 4.320 3.960 0.007 0.000 0.214 395 G HA3 0.356 4.320 3.960 0.007 0.000 0.214 395 G C 0.156 175.043 174.900 -0.021 0.000 1.331 395 G CA -0.712 44.384 45.100 -0.006 0.000 0.891 395 G HN 1.470 nan 8.290 nan 0.000 0.539 396 V N 0.000 119.918 119.914 0.007 0.000 2.409 396 V HA 0.000 4.124 4.120 0.007 0.000 0.244 396 V CA 0.000 62.330 62.300 0.050 0.000 1.235 396 V CB 0.000 31.863 31.823 0.066 0.000 1.184 396 V HN 0.000 nan 8.190 nan 0.000 0.556