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_C DATA FIRST_RESID 34 DATA SEQUENCE LAFFRNMYDK YRDAFLSHLN EYSLEEEIKE HISKYYKLLF DYNCLGGKNN DATA SEQUENCE RGILVILIYE YVKNXXINSS 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 0.000 176.945 176.870 0.125 0.000 1.165 34 L CA 0.000 54.840 54.840 0.001 0.000 0.813 34 L CB 0.000 42.065 42.059 0.010 0.000 0.961 35 A N -0.939 121.920 122.820 0.065 0.000 1.930 35 A HA 0.151 4.469 4.320 -0.003 0.000 0.215 35 A C 2.058 179.723 177.584 0.136 0.000 1.176 35 A CA 1.577 53.671 52.037 0.095 0.000 0.632 35 A CB -0.524 18.506 19.000 0.049 0.000 0.819 35 A HN 1.199 nan 8.150 nan 0.000 0.445 36 F N -0.249 119.671 119.950 -0.051 0.000 2.126 36 F HA -0.207 4.318 4.527 -0.003 0.000 0.299 36 F C 1.921 177.810 175.800 0.149 0.000 1.096 36 F CA 2.140 60.127 58.000 -0.022 0.000 1.255 36 F CB -0.375 38.507 39.000 -0.195 0.000 0.997 36 F HN 0.339 nan 8.300 nan 0.000 0.479 37 F N 1.425 121.531 119.950 0.260 0.000 2.046 37 F HA -0.225 4.300 4.527 -0.003 0.000 0.297 37 F C 2.463 178.538 175.800 0.458 0.000 1.123 37 F CA 2.094 60.282 58.000 0.313 0.000 1.199 37 F CB -0.708 38.345 39.000 0.090 0.000 0.972 37 F HN -0.171 nan 8.300 nan 0.000 0.474 38 R N 0.207 120.824 120.500 0.195 0.000 2.083 38 R HA -0.187 4.151 4.340 -0.003 0.000 0.237 38 R C 1.822 178.172 176.300 0.084 0.000 1.137 38 R CA 1.693 57.864 56.100 0.119 0.000 0.951 38 R CB -0.904 29.491 30.300 0.159 0.000 0.851 38 R HN 0.372 nan 8.270 nan 0.000 0.434 39 N N 0.157 118.876 118.700 0.032 0.000 2.354 39 N HA -0.032 4.706 4.740 -0.003 0.000 0.179 39 N C 1.433 176.854 175.510 -0.147 0.000 1.021 39 N CA 0.894 53.908 53.050 -0.059 0.000 0.887 39 N CB 0.073 38.506 38.487 -0.090 0.000 0.974 39 N HN 0.175 nan 8.380 nan 0.000 0.437 40 M N -0.218 119.297 119.600 -0.142 0.000 2.561 40 M HA 0.037 4.515 4.480 -0.003 0.000 0.238 40 M C 1.322 177.429 176.300 -0.322 0.000 1.131 40 M CA -0.044 55.095 55.300 -0.269 0.000 1.046 40 M CB -0.779 31.687 32.600 -0.223 0.000 1.532 40 M HN 0.096 nan 8.290 nan 0.000 0.497 41 Y N 2.064 122.063 120.300 -0.502 0.000 2.081 41 Y HA -0.291 4.257 4.550 -0.002 0.000 0.280 41 Y C 1.537 177.017 175.900 -0.700 0.000 1.163 41 Y CA 2.256 59.694 58.100 -1.104 0.000 1.135 41 Y CB -0.378 37.372 38.460 -1.184 0.000 0.970 41 Y HN 0.221 nan 8.280 nan 0.000 0.498 42 D N -0.054 119.958 120.400 -0.647 0.000 2.158 42 D HA -0.210 4.428 4.640 -0.003 0.000 0.197 42 D C 2.136 178.101 176.300 -0.559 0.000 0.995 42 D CA 1.890 55.556 54.000 -0.558 0.000 0.846 42 D CB -0.239 40.404 40.800 -0.262 0.000 0.941 42 D HN 0.401 nan 8.370 nan 0.000 0.456 43 K N -0.617 119.433 120.400 -0.583 0.000 2.002 43 K HA -0.184 4.135 4.320 -0.003 0.000 0.209 43 K C 1.762 177.988 176.600 -0.622 0.000 1.048 43 K CA 1.227 57.152 56.287 -0.604 0.000 0.930 43 K CB -0.259 31.788 32.500 -0.754 0.000 0.714 43 K HN 0.181 nan 8.250 nan 0.000 0.438 44 Y N 0.519 120.583 120.300 -0.394 0.000 2.220 44 Y HA -0.007 4.541 4.550 -0.002 0.000 0.291 44 Y C 2.518 178.179 175.900 -0.399 0.000 1.129 44 Y CA 1.369 59.280 58.100 -0.315 0.000 1.161 44 Y CB -0.506 37.769 38.460 -0.309 0.000 0.997 44 Y HN 0.090 nan 8.280 nan 0.000 0.522 45 R N 0.692 120.834 120.500 -0.597 0.000 2.080 45 R HA -0.182 4.157 4.340 -0.003 0.000 0.236 45 R C 1.340 177.385 176.300 -0.426 0.000 1.137 45 R CA 2.207 57.874 56.100 -0.722 0.000 0.943 45 R CB -0.352 29.376 30.300 -0.953 0.000 0.846 45 R HN 0.244 nan 8.270 nan 0.000 0.431 46 D N 0.265 120.454 120.400 -0.352 0.000 2.219 46 D HA -0.081 4.557 4.640 -0.003 0.000 0.205 46 D C 1.697 177.906 176.300 -0.151 0.000 0.970 46 D CA 1.252 55.120 54.000 -0.221 0.000 0.851 46 D CB -0.158 40.520 40.800 -0.203 0.000 0.943 46 D HN 0.413 nan 8.370 nan 0.000 0.488 47 A N 0.432 123.186 122.820 -0.110 0.000 1.877 47 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 47 A C 2.077 179.661 177.584 0.000 0.000 1.186 47 A CA 0.913 52.943 52.037 -0.013 0.000 0.620 47 A CB -0.931 18.157 19.000 0.145 0.000 0.822 47 A HN 0.235 nan 8.150 nan 0.000 0.443 48 F N 0.075 119.941 119.950 -0.140 0.000 2.113 48 F HA -0.096 4.430 4.527 -0.002 0.000 0.297 48 F C 1.833 177.566 175.800 -0.111 0.000 1.103 48 F CA 1.287 59.207 58.000 -0.134 0.000 1.248 48 F CB -0.331 38.522 39.000 -0.245 0.000 0.999 48 F HN 0.132 nan 8.300 nan 0.000 0.475 49 L N -0.015 121.078 121.223 -0.216 0.000 2.013 49 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 49 L C 2.864 179.573 176.870 -0.267 0.000 1.073 49 L CA 2.154 56.862 54.840 -0.221 0.000 0.753 49 L CB -1.645 40.349 42.059 -0.109 0.000 0.890 49 L HN 0.284 nan 8.230 nan 0.000 0.432 50 S N -1.813 113.769 115.700 -0.196 0.000 2.383 50 S HA -0.304 4.164 4.470 -0.003 0.000 0.229 50 S C 2.148 176.628 174.600 -0.201 0.000 1.030 50 S CA 1.578 59.681 58.200 -0.163 0.000 1.002 50 S CB -0.343 62.792 63.200 -0.107 0.000 0.829 50 S HN 0.730 nan 8.310 nan 0.000 0.467 51 H N 1.102 119.971 119.070 -0.335 0.000 2.319 51 H HA 0.009 4.563 4.556 -0.003 0.000 0.299 51 H C 1.843 176.860 175.328 -0.518 0.000 1.092 51 H CA 2.187 58.025 56.048 -0.350 0.000 1.302 51 H CB -0.461 29.078 29.762 -0.371 0.000 1.373 51 H HN 0.400 nan 8.280 nan 0.000 0.497 52 L N 0.078 120.752 121.223 -0.916 0.000 2.141 52 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 52 L C 2.425 178.822 176.870 -0.789 0.000 1.094 52 L CA 1.160 55.234 54.840 -1.277 0.000 0.763 52 L CB -0.558 40.968 42.059 -0.889 0.000 0.908 52 L HN 0.442 nan 8.230 nan 0.000 0.437 53 N N 0.594 119.038 118.700 -0.427 0.000 2.519 53 N HA -0.172 4.567 4.740 -0.003 0.000 0.186 53 N C 1.356 176.771 175.510 -0.160 0.000 1.062 53 N CA 0.851 53.767 53.050 -0.224 0.000 0.910 53 N CB 0.211 38.606 38.487 -0.155 0.000 0.958 53 N HN 0.503 nan 8.380 nan 0.000 0.445 54 E N -0.805 119.278 120.200 -0.195 0.000 2.442 54 E HA -0.026 4.322 4.350 -0.003 0.000 0.195 54 E C -0.201 176.430 176.600 0.051 0.000 1.030 54 E CA -0.103 56.252 56.400 -0.076 0.000 0.869 54 E CB 0.208 29.856 29.700 -0.086 0.000 0.857 54 E HN 0.218 nan 8.360 nan 0.000 0.505 55 Y N 1.164 121.360 120.300 -0.172 0.000 2.550 55 Y HA -0.007 4.541 4.550 -0.003 0.000 0.343 55 Y C 0.943 176.799 175.900 -0.073 0.000 1.245 55 Y CA -0.972 57.052 58.100 -0.127 0.000 1.462 55 Y CB 0.493 38.881 38.460 -0.120 0.000 1.340 55 Y HN -0.225 nan 8.280 nan 0.000 0.604 56 S N 4.272 120.015 115.700 0.071 0.000 3.517 56 S HA 0.359 4.827 4.470 -0.003 0.000 0.284 56 S C -0.179 174.448 174.600 0.044 0.000 1.260 56 S CA -0.261 57.957 58.200 0.030 0.000 0.975 56 S CB -0.988 62.208 63.200 -0.007 0.000 1.540 56 S HN 0.345 nan 8.310 nan 0.000 0.506 57 L N 1.332 122.590 121.223 0.059 0.000 2.371 57 L HA 0.464 4.802 4.340 -0.003 0.000 0.262 57 L C 0.229 177.122 176.870 0.039 0.000 1.006 57 L CA -0.949 53.926 54.840 0.059 0.000 0.818 57 L CB 1.797 43.910 42.059 0.090 0.000 1.354 57 L HN 0.282 nan 8.230 nan 0.000 0.415 58 E N 0.271 120.494 120.200 0.038 0.000 2.384 58 E HA -0.057 4.291 4.350 -0.003 0.000 0.266 58 E C 0.558 177.171 176.600 0.022 0.000 1.012 58 E CA 0.118 56.535 56.400 0.028 0.000 0.901 58 E CB 1.476 31.196 29.700 0.033 0.000 0.967 58 E HN 0.495 nan 8.360 nan 0.000 0.435 59 E N 1.752 121.955 120.200 0.005 0.000 2.086 59 E HA -0.271 4.078 4.350 -0.003 0.000 0.200 59 E C 2.012 178.593 176.600 -0.032 0.000 1.012 59 E CA 1.913 58.305 56.400 -0.013 0.000 0.812 59 E CB -0.086 29.603 29.700 -0.018 0.000 0.743 59 E HN 0.532 nan 8.360 nan 0.000 0.453 60 E N -0.879 119.302 120.200 -0.031 0.000 2.106 60 E HA -0.081 4.268 4.350 -0.003 0.000 0.192 60 E C 2.134 178.690 176.600 -0.074 0.000 0.984 60 E CA 1.141 57.488 56.400 -0.087 0.000 0.806 60 E CB -0.425 29.264 29.700 -0.018 0.000 0.750 60 E HN 0.691 nan 8.360 nan 0.000 0.458 61 I N 0.130 120.748 120.570 0.081 0.000 2.315 61 I HA -0.166 4.002 4.170 -0.003 0.000 0.248 61 I C 2.725 178.911 176.117 0.116 0.000 1.117 61 I CA 1.322 62.729 61.300 0.178 0.000 1.404 61 I CB -0.178 37.902 38.000 0.133 0.000 1.071 61 I HN 0.154 nan 8.210 nan 0.000 0.419 62 K N 0.551 120.978 120.400 0.047 0.000 2.097 62 K HA -0.207 4.112 4.320 -0.003 0.000 0.206 62 K C 1.971 178.577 176.600 0.011 0.000 1.049 62 K CA 1.467 57.770 56.287 0.025 0.000 0.933 62 K CB -0.121 32.375 32.500 -0.006 0.000 0.717 62 K HN 0.367 nan 8.250 nan 0.000 0.442 63 E N -0.342 119.826 120.200 -0.054 0.000 2.106 63 E HA -0.177 4.171 4.350 -0.003 0.000 0.192 63 E C 1.882 178.447 176.600 -0.059 0.000 0.984 63 E CA 1.230 57.572 56.400 -0.098 0.000 0.806 63 E CB -0.074 29.507 29.700 -0.198 0.000 0.750 63 E HN 0.475 nan 8.360 nan 0.000 0.458 64 H N 0.299 119.400 119.070 0.051 0.000 2.357 64 H HA -0.070 4.485 4.556 -0.002 0.000 0.301 64 H C 2.386 177.769 175.328 0.091 0.000 1.082 64 H CA 1.428 57.512 56.048 0.060 0.000 1.342 64 H CB -0.153 29.630 29.762 0.035 0.000 1.389 64 H HN 0.260 nan 8.280 nan 0.000 0.511 65 I N -1.863 118.843 120.570 0.228 0.000 2.315 65 I HA -0.150 4.019 4.170 -0.003 0.000 0.248 65 I C 2.109 178.419 176.117 0.322 0.000 1.117 65 I CA 1.254 62.712 61.300 0.263 0.000 1.404 65 I CB -0.242 37.934 38.000 0.292 0.000 1.071 65 I HN -0.010 nan 8.210 nan 0.000 0.419 66 S N 1.026 116.848 115.700 0.204 0.000 2.356 66 S HA -0.177 4.292 4.470 -0.003 0.000 0.223 66 S C 2.025 176.735 174.600 0.184 0.000 1.032 66 S CA 1.700 60.003 58.200 0.171 0.000 1.005 66 S CB -0.289 62.954 63.200 0.071 0.000 0.867 66 S HN 0.467 nan 8.310 nan 0.000 0.449 67 K N -0.294 120.200 120.400 0.156 0.000 2.032 67 K HA -0.167 4.152 4.320 -0.003 0.000 0.209 67 K C 2.056 178.756 176.600 0.168 0.000 1.048 67 K CA 1.535 57.909 56.287 0.145 0.000 0.927 67 K CB -0.308 32.275 32.500 0.138 0.000 0.712 67 K HN 0.419 nan 8.250 nan 0.000 0.441 68 Y N -0.299 120.033 120.300 0.054 0.000 2.133 68 Y HA -0.265 4.283 4.550 -0.003 0.000 0.287 68 Y C 1.777 177.674 175.900 -0.005 0.000 1.134 68 Y CA 1.758 59.839 58.100 -0.031 0.000 1.133 68 Y CB -0.159 38.162 38.460 -0.230 0.000 0.987 68 Y HN 0.100 nan 8.280 nan 0.000 0.502 69 Y N 0.488 121.023 120.300 0.392 0.000 2.373 69 Y HA -0.106 4.443 4.550 -0.003 0.000 0.293 69 Y C 2.486 178.595 175.900 0.350 0.000 1.129 69 Y CA 1.377 59.706 58.100 0.380 0.000 1.226 69 Y CB -0.564 38.170 38.460 0.458 0.000 1.000 69 Y HN 0.103 nan 8.280 nan 0.000 0.549 70 K N 0.235 120.845 120.400 0.351 0.000 2.026 70 K HA -0.216 4.103 4.320 -0.003 0.000 0.208 70 K C 2.055 178.788 176.600 0.222 0.000 1.048 70 K CA 1.509 57.947 56.287 0.252 0.000 0.929 70 K CB -0.472 32.117 32.500 0.148 0.000 0.713 70 K HN 0.254 nan 8.250 nan 0.000 0.439 71 L N 1.502 122.804 121.223 0.131 0.000 2.046 71 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 71 L C 2.187 179.020 176.870 -0.061 0.000 1.077 71 L CA 1.320 56.212 54.840 0.087 0.000 0.747 71 L CB -0.681 41.426 42.059 0.081 0.000 0.896 71 L HN 0.329 nan 8.230 nan 0.000 0.432 72 L N -1.218 119.863 121.223 -0.237 0.000 2.043 72 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 72 L C 2.186 178.797 176.870 -0.432 0.000 1.075 72 L CA 2.000 56.437 54.840 -0.671 0.000 0.752 72 L CB -0.767 41.086 42.059 -0.344 0.000 0.891 72 L HN 0.215 nan 8.230 nan 0.000 0.432 73 F N 0.121 120.038 119.950 -0.055 0.000 2.098 73 F HA -0.151 4.375 4.527 -0.002 0.000 0.294 73 F C 2.341 178.196 175.800 0.092 0.000 1.107 73 F CA 1.691 59.720 58.000 0.048 0.000 1.234 73 F CB -0.721 38.344 39.000 0.109 0.000 1.002 73 F HN 0.136 nan 8.300 nan 0.000 0.472 74 D N -0.935 119.645 120.400 0.300 0.000 2.104 74 D HA -0.258 4.381 4.640 -0.003 0.000 0.194 74 D C 2.027 178.362 176.300 0.060 0.000 0.994 74 D CA 1.489 55.584 54.000 0.157 0.000 0.830 74 D CB -0.913 39.978 40.800 0.153 0.000 0.959 74 D HN 0.285 nan 8.370 nan 0.000 0.452 75 Y N 1.157 121.422 120.300 -0.058 0.000 2.224 75 Y HA -0.131 4.417 4.550 -0.003 0.000 0.289 75 Y C 1.733 177.584 175.900 -0.081 0.000 1.146 75 Y CA 1.380 59.445 58.100 -0.060 0.000 1.182 75 Y CB 0.193 38.614 38.460 -0.065 0.000 0.983 75 Y HN -0.034 nan 8.280 nan 0.000 0.524 76 N N -2.388 116.305 118.700 -0.013 0.000 2.294 76 N HA 0.006 4.745 4.740 -0.003 0.000 0.186 76 N C 1.160 176.684 175.510 0.025 0.000 1.107 76 N CA 0.802 53.835 53.050 -0.029 0.000 0.884 76 N CB 0.018 38.407 38.487 -0.163 0.000 1.030 76 N HN 0.299 nan 8.380 nan 0.000 0.482 77 C N 0.658 119.999 119.300 0.069 0.000 2.590 77 C HA 0.366 4.825 4.460 -0.003 0.000 0.272 77 C C 1.187 176.259 174.990 0.137 0.000 1.338 77 C CA -0.334 58.797 59.018 0.189 0.000 1.746 77 C CB -0.350 27.608 27.740 0.364 0.000 2.020 77 C HN 0.168 nan 8.230 nan 0.000 0.531 78 L N 0.237 121.442 121.223 -0.029 0.000 2.352 78 L HA 0.657 4.996 4.340 -0.003 0.000 0.269 78 L C 1.267 178.111 176.870 -0.043 0.000 1.034 78 L CA 0.608 55.403 54.840 -0.076 0.000 0.806 78 L CB 0.770 42.690 42.059 -0.231 0.000 1.244 78 L HN 0.362 nan 8.230 nan 0.000 0.447 79 G N 0.619 109.407 108.800 -0.020 0.000 2.213 79 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.226 79 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.226 79 G C 0.386 175.302 174.900 0.026 0.000 0.992 79 G CA -0.225 44.865 45.100 -0.016 0.000 0.632 79 G HN 1.022 nan 8.290 nan 0.000 0.511 80 G N -0.526 108.309 108.800 0.058 0.000 2.543 80 G HA2 0.545 4.504 3.960 -0.003 0.000 0.290 80 G HA3 0.545 4.504 3.960 -0.003 0.000 0.290 80 G C 0.862 175.812 174.900 0.083 0.000 1.310 80 G CA 0.324 45.472 45.100 0.081 0.000 1.025 80 G HN 0.265 nan 8.290 nan 0.000 0.502 81 K N -0.515 119.936 120.400 0.085 0.000 2.148 81 K HA -0.047 4.272 4.320 -0.003 0.000 0.204 81 K C 0.600 177.224 176.600 0.040 0.000 1.050 81 K CA 0.991 57.318 56.287 0.067 0.000 0.942 81 K CB -0.137 32.408 32.500 0.075 0.000 0.724 81 K HN 0.633 nan 8.250 nan 0.000 0.446 82 N N 0.282 119.003 118.700 0.036 0.000 2.741 82 N HA -0.185 4.553 4.740 -0.003 0.000 0.250 82 N C 0.158 175.583 175.510 -0.142 0.000 1.115 82 N CA 0.246 53.295 53.050 -0.000 0.000 0.724 82 N CB -0.906 37.667 38.487 0.142 0.000 1.090 82 N HN 0.225 nan 8.380 nan 0.000 0.558 83 N N 0.638 119.249 118.700 -0.148 0.000 2.104 83 N HA -0.121 4.618 4.740 -0.003 0.000 0.190 83 N C 1.679 176.997 175.510 -0.319 0.000 1.024 83 N CA 1.378 54.282 53.050 -0.242 0.000 0.853 83 N CB -0.079 38.243 38.487 -0.276 0.000 1.008 83 N HN 0.517 nan 8.380 nan 0.000 0.424 84 R N -0.048 120.266 120.500 -0.310 0.000 2.073 84 R HA -0.018 4.320 4.340 -0.003 0.000 0.234 84 R C 2.405 178.521 176.300 -0.307 0.000 1.134 84 R CA 1.384 57.295 56.100 -0.315 0.000 0.952 84 R CB -0.666 29.493 30.300 -0.234 0.000 0.850 84 R HN 0.237 nan 8.270 nan 0.000 0.433 85 G N 1.042 109.623 108.800 -0.365 0.000 2.404 85 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.215 85 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.215 85 G C 1.459 175.849 174.900 -0.851 0.000 1.174 85 G CA 0.571 45.317 45.100 -0.589 0.000 0.780 85 G HN 0.147 nan 8.290 nan 0.000 0.537 86 I N 0.105 120.156 120.570 -0.865 0.000 2.264 86 I HA -0.142 4.027 4.170 -0.003 0.000 0.248 86 I C 2.542 178.480 176.117 -0.298 0.000 1.111 86 I CA 0.458 61.401 61.300 -0.595 0.000 1.382 86 I CB -0.103 37.668 38.000 -0.382 0.000 1.060 86 I HN 0.149 nan 8.210 nan 0.000 0.418 87 L N 0.243 121.303 121.223 -0.270 0.000 2.083 87 L HA -0.156 4.183 4.340 -0.003 0.000 0.209 87 L C 2.392 179.193 176.870 -0.116 0.000 1.083 87 L CA 1.743 56.477 54.840 -0.177 0.000 0.752 87 L CB -0.488 41.439 42.059 -0.220 0.000 0.899 87 L HN -0.000 nan 8.230 nan 0.000 0.433 88 V N -0.340 119.486 119.914 -0.147 0.000 2.261 88 V HA -0.302 3.816 4.120 -0.003 0.000 0.246 88 V C 2.535 178.661 176.094 0.053 0.000 1.047 88 V CA 1.720 63.981 62.300 -0.064 0.000 1.015 88 V CB -0.631 31.139 31.823 -0.089 0.000 0.642 88 V HN 0.330 nan 8.190 nan 0.000 0.446 89 I N -0.250 120.341 120.570 0.036 0.000 2.127 89 I HA -0.250 3.918 4.170 -0.003 0.000 0.241 89 I C 2.390 178.713 176.117 0.342 0.000 1.075 89 I CA 1.947 63.390 61.300 0.239 0.000 1.334 89 I CB -1.116 36.910 38.000 0.045 0.000 1.040 89 I HN 0.279 nan 8.210 nan 0.000 0.405 90 L N -0.244 121.102 121.223 0.204 0.000 2.027 90 L HA -0.188 4.150 4.340 -0.003 0.000 0.206 90 L C 2.590 179.647 176.870 0.312 0.000 1.074 90 L CA 0.901 55.917 54.840 0.292 0.000 0.745 90 L CB -0.456 41.705 42.059 0.170 0.000 0.898 90 L HN 0.135 nan 8.230 nan 0.000 0.433 91 I N -0.671 119.996 120.570 0.163 0.000 2.163 91 I HA -0.347 3.821 4.170 -0.003 0.000 0.243 91 I C 2.562 178.768 176.117 0.148 0.000 1.085 91 I CA 1.794 63.160 61.300 0.109 0.000 1.347 91 I CB -0.944 37.064 38.000 0.013 0.000 1.044 91 I HN 0.267 nan 8.210 nan 0.000 0.408 92 Y N 1.790 122.121 120.300 0.053 0.000 2.128 92 Y HA -0.287 4.262 4.550 -0.003 0.000 0.284 92 Y C 2.749 178.632 175.900 -0.028 0.000 1.154 92 Y CA 2.336 60.431 58.100 -0.009 0.000 1.149 92 Y CB -0.389 38.047 38.460 -0.041 0.000 0.976 92 Y HN 0.246 nan 8.280 nan 0.000 0.505 93 E N -1.078 119.168 120.200 0.078 0.000 2.058 93 E HA -0.274 4.075 4.350 -0.003 0.000 0.194 93 E C 1.648 178.149 176.600 -0.164 0.000 0.997 93 E CA 1.757 58.138 56.400 -0.033 0.000 0.801 93 E CB -0.467 29.399 29.700 0.278 0.000 0.746 93 E HN 0.659 nan 8.360 nan 0.000 0.450 94 Y N -0.816 119.493 120.300 0.016 0.000 2.529 94 Y HA -0.001 4.547 4.550 -0.002 0.000 0.290 94 Y C 1.683 177.617 175.900 0.056 0.000 1.177 94 Y CA -0.109 58.016 58.100 0.041 0.000 1.305 94 Y CB 0.663 39.193 38.460 0.116 0.000 1.047 94 Y HN -0.003 nan 8.280 nan 0.000 0.522 95 V N -1.099 118.847 119.914 0.054 0.000 2.575 95 V HA -0.040 4.079 4.120 -0.003 0.000 0.242 95 V C 1.240 177.291 176.094 -0.071 0.000 1.045 95 V CA 0.779 63.104 62.300 0.042 0.000 1.065 95 V CB -0.037 31.751 31.823 -0.058 0.000 0.717 95 V HN 0.008 nan 8.190 nan 0.000 0.467 96 K N 0.971 121.215 120.400 -0.260 0.000 2.102 96 K HA 0.382 4.700 4.320 -0.003 0.000 0.244 96 K C -0.579 175.879 176.600 -0.237 0.000 1.021 96 K CA 0.064 56.162 56.287 -0.315 0.000 0.913 96 K CB 1.069 33.220 32.500 -0.581 0.000 1.062 96 K HN 0.268 nan 8.250 nan 0.000 0.485 101 N N 2.979 121.608 118.700 -0.118 0.000 2.434 101 N HA 0.305 5.044 4.740 -0.003 0.000 0.266 101 N C 1.026 176.556 175.510 0.034 0.000 1.223 101 N CA -0.059 52.991 53.050 0.000 0.000 0.972 101 N CB 0.896 39.388 38.487 0.008 0.000 1.207 101 N HN 0.587 nan 8.380 nan 0.000 0.525 102 S N -0.667 115.114 115.700 0.135 0.000 2.400 102 S HA -0.258 4.210 4.470 -0.003 0.000 0.232 102 S C 1.832 176.539 174.600 0.179 0.000 1.025 102 S CA 1.223 59.534 58.200 0.185 0.000 0.993 102 S CB -0.994 62.363 63.200 0.261 0.000 0.808 102 S HN 0.701 nan 8.310 nan 0.000 0.478 103 S N 1.583 117.359 115.700 0.128 0.000 2.383 103 S HA -0.104 4.364 4.470 -0.003 0.000 0.227 103 S C 1.846 176.494 174.600 0.080 0.000 1.026 103 S CA 1.183 59.459 58.200 0.127 0.000 0.981 103 S CB -0.514 62.740 63.200 0.090 0.000 0.818 103 S HN 0.712 nan 8.310 nan 0.000 0.472 104 E N -0.642 119.549 120.200 -0.015 0.000 2.158 104 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 104 E C 1.630 178.102 176.600 -0.213 0.000 0.982 104 E CA 0.968 57.303 56.400 -0.109 0.000 0.823 104 E CB -0.182 29.439 29.700 -0.132 0.000 0.766 104 E HN 0.720 nan 8.360 nan 0.000 0.468 105 W N 1.527 122.730 121.300 -0.162 0.000 2.418 105 W HA -0.092 4.566 4.660 -0.003 0.000 0.292 105 W C 2.316 178.780 176.519 -0.090 0.000 1.213 105 W CA 0.456 57.572 57.345 -0.382 0.000 1.283 105 W CB 0.205 28.990 29.460 -1.124 0.000 1.119 105 W HN 0.121 nan 8.180 nan 0.000 0.542 106 E N 1.048 121.468 120.200 0.368 0.000 2.118 106 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 106 E C 1.787 178.552 176.600 0.274 0.000 0.992 106 E CA 1.360 58.066 56.400 0.511 0.000 0.804 106 E CB -0.014 29.938 29.700 0.420 0.000 0.741 106 E HN 0.280 nan 8.360 nan 0.000 0.458 107 K N -0.122 120.356 120.400 0.129 0.000 2.076 107 K HA -0.011 4.307 4.320 -0.003 0.000 0.204 107 K C 2.173 178.722 176.600 -0.086 0.000 1.051 107 K CA 0.831 57.133 56.287 0.025 0.000 0.949 107 K CB -0.025 32.469 32.500 -0.010 0.000 0.726 107 K HN 0.085 nan 8.250 nan 0.000 0.443 108 A N 1.694 124.415 122.820 -0.166 0.000 1.873 108 A HA -0.061 4.258 4.320 -0.003 0.000 0.215 108 A C 2.372 179.982 177.584 0.043 0.000 1.186 108 A CA 1.738 53.660 52.037 -0.192 0.000 0.616 108 A CB -0.631 18.172 19.000 -0.327 0.000 0.823 108 A HN 0.304 nan 8.150 nan 0.000 0.442 109 A N -1.241 121.721 122.820 0.236 0.000 2.067 109 A HA -0.115 4.204 4.320 -0.003 0.000 0.219 109 A C 2.288 179.822 177.584 -0.083 0.000 1.158 109 A CA 1.475 53.723 52.037 0.351 0.000 0.661 109 A CB -1.265 18.192 19.000 0.761 0.000 0.801 109 A HN 0.785 nan 8.150 nan 0.000 0.452 110 C N -0.986 118.037 119.300 -0.461 0.000 2.462 110 C HA -0.045 4.414 4.460 -0.003 0.000 0.278 110 C C 2.412 177.202 174.990 -0.334 0.000 1.253 110 C CA 1.340 59.808 59.018 -0.918 0.000 1.713 110 C CB -1.339 26.031 27.740 -0.617 0.000 2.049 110 C HN 0.478 nan 8.230 nan 0.000 0.477 111 L N 1.789 122.936 121.223 -0.126 0.000 2.042 111 L HA -0.005 4.334 4.340 -0.003 0.000 0.210 111 L C 2.879 179.794 176.870 0.074 0.000 1.076 111 L CA 2.290 57.149 54.840 0.032 0.000 0.749 111 L CB -1.307 40.780 42.059 0.047 0.000 0.893 111 L HN 0.484 nan 8.230 nan 0.000 0.432 112 A N -1.825 121.001 122.820 0.009 0.000 1.877 112 A HA -0.255 4.063 4.320 -0.003 0.000 0.216 112 A C 2.180 179.782 177.584 0.030 0.000 1.186 112 A CA 1.745 53.762 52.037 -0.034 0.000 0.620 112 A CB -1.215 17.741 19.000 -0.074 0.000 0.822 112 A HN 0.553 nan 8.150 nan 0.000 0.443 113 W N -0.918 120.492 121.300 0.184 0.000 2.467 113 W HA -0.108 4.550 4.660 -0.003 0.000 0.275 113 W C 2.477 179.051 176.519 0.091 0.000 1.239 113 W CA 0.734 58.169 57.345 0.150 0.000 1.266 113 W CB -0.374 29.087 29.460 0.002 0.000 1.112 113 W HN 0.353 nan 8.180 nan 0.000 0.576 114 C N -0.225 119.196 119.300 0.201 0.000 2.435 114 C HA -0.152 4.306 4.460 -0.003 0.000 0.279 114 C C 2.407 177.558 174.990 0.268 0.000 1.321 114 C CA 0.726 59.810 59.018 0.109 0.000 1.752 114 C CB -1.274 26.402 27.740 -0.106 0.000 1.959 114 C HN 0.292 nan 8.230 nan 0.000 0.500 115 I N 0.272 121.022 120.570 0.300 0.000 2.716 115 I HA -0.065 4.104 4.170 -0.003 0.000 0.259 115 I C 2.365 178.611 176.117 0.216 0.000 1.172 115 I CA 0.967 62.418 61.300 0.252 0.000 1.478 115 I CB -0.583 37.469 38.000 0.087 0.000 1.104 115 I HN 0.290 nan 8.210 nan 0.000 0.439 116 E N 1.165 121.496 120.200 0.219 0.000 2.152 116 E HA -0.061 4.288 4.350 -0.003 0.000 0.192 116 E C 2.277 179.059 176.600 0.304 0.000 0.983 116 E CA 1.030 57.588 56.400 0.263 0.000 0.818 116 E CB 0.013 29.894 29.700 0.302 0.000 0.758 116 E HN 0.523 nan 8.360 nan 0.000 0.467 117 I N 0.545 121.296 120.570 0.302 0.000 2.286 117 I HA -0.226 3.943 4.170 -0.003 0.000 0.245 117 I C 2.375 178.537 176.117 0.075 0.000 1.104 117 I CA 0.414 61.836 61.300 0.204 0.000 1.397 117 I CB -0.134 37.987 38.000 0.202 0.000 1.072 117 I HN 0.061 nan 8.210 nan 0.000 0.417 118 L N 0.852 122.127 121.223 0.086 0.000 2.046 118 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 118 L C 2.530 179.339 176.870 -0.102 0.000 1.077 118 L CA 1.891 56.696 54.840 -0.060 0.000 0.747 118 L CB -0.709 41.409 42.059 0.098 0.000 0.896 118 L HN 0.241 nan 8.230 nan 0.000 0.432 119 Q N -0.247 119.660 119.800 0.178 0.000 2.061 119 Q HA -0.181 4.158 4.340 -0.003 0.000 0.204 119 Q C 2.149 178.260 176.000 0.185 0.000 0.984 119 Q CA 2.328 58.317 55.803 0.310 0.000 0.846 119 Q CB -0.516 28.425 28.738 0.337 0.000 0.902 119 Q HN 0.544 nan 8.270 nan 0.000 0.421 120 A N 0.715 123.605 122.820 0.117 0.000 1.865 120 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 120 A C 2.379 179.969 177.584 0.010 0.000 1.191 120 A CA 2.434 54.506 52.037 0.058 0.000 0.623 120 A CB -1.542 17.468 19.000 0.017 0.000 0.826 120 A HN 0.619 nan 8.150 nan 0.000 0.444 121 A N -0.938 121.845 122.820 -0.062 0.000 1.851 121 A HA -0.065 4.254 4.320 -0.003 0.000 0.216 121 A C 1.945 179.536 177.584 0.011 0.000 1.195 121 A CA 1.870 53.858 52.037 -0.082 0.000 0.622 121 A CB -0.922 17.972 19.000 -0.177 0.000 0.831 121 A HN 0.457 nan 8.150 nan 0.000 0.444 122 F N 0.094 120.032 119.950 -0.021 0.000 2.126 122 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 122 F C 2.182 177.976 175.800 -0.011 0.000 1.096 122 F CA 0.943 58.894 58.000 -0.082 0.000 1.255 122 F CB -0.901 37.935 39.000 -0.274 0.000 0.997 122 F HN 0.097 nan 8.300 nan 0.000 0.479 123 L N -1.270 120.089 121.223 0.227 0.000 2.109 123 L HA -0.153 4.186 4.340 -0.003 0.000 0.207 123 L C 2.366 179.335 176.870 0.165 0.000 1.086 123 L CA 0.464 55.416 54.840 0.186 0.000 0.760 123 L CB -0.823 41.348 42.059 0.188 0.000 0.910 123 L HN -0.053 nan 8.230 nan 0.000 0.437 124 V N 0.457 120.464 119.914 0.155 0.000 2.261 124 V HA -0.314 3.805 4.120 -0.003 0.000 0.246 124 V C 2.803 178.980 176.094 0.137 0.000 1.047 124 V CA 2.021 64.431 62.300 0.185 0.000 1.015 124 V CB -0.863 31.063 31.823 0.171 0.000 0.642 124 V HN 0.484 nan 8.190 nan 0.000 0.446 125 A N -0.122 122.765 122.820 0.111 0.000 1.902 125 A HA -0.297 4.021 4.320 -0.003 0.000 0.217 125 A C 2.029 179.625 177.584 0.019 0.000 1.181 125 A CA 2.185 54.261 52.037 0.065 0.000 0.623 125 A CB -0.745 18.314 19.000 0.098 0.000 0.818 125 A HN 0.632 nan 8.150 nan 0.000 0.443 126 D N -0.257 120.176 120.400 0.054 0.000 2.123 126 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 126 D C 1.242 177.541 176.300 -0.002 0.000 0.992 126 D CA 1.582 55.601 54.000 0.032 0.000 0.833 126 D CB -0.108 40.734 40.800 0.070 0.000 0.954 126 D HN 0.356 nan 8.370 nan 0.000 0.455 127 D N -0.480 119.930 120.400 0.017 0.000 2.219 127 D HA -0.069 4.569 4.640 -0.003 0.000 0.205 127 D C 2.174 178.271 176.300 -0.338 0.000 0.970 127 D CA 0.427 54.431 54.000 0.005 0.000 0.851 127 D CB -0.040 40.885 40.800 0.208 0.000 0.943 127 D HN 0.411 nan 8.370 nan 0.000 0.488 128 I N 0.309 120.574 120.570 -0.508 0.000 2.163 128 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 128 I C 2.518 178.426 176.117 -0.347 0.000 1.081 128 I CA 0.839 61.683 61.300 -0.759 0.000 1.353 128 I CB -0.212 37.540 38.000 -0.415 0.000 1.054 128 I HN -0.092 nan 8.210 nan 0.000 0.407 129 M N 0.250 119.745 119.600 -0.175 0.000 2.108 129 M HA -0.227 4.251 4.480 -0.003 0.000 0.261 129 M C 0.852 177.112 176.300 -0.068 0.000 1.066 129 M CA 1.722 56.967 55.300 -0.091 0.000 1.107 129 M CB -0.327 32.242 32.600 -0.052 0.000 1.356 129 M HN 0.152 nan 8.290 nan 0.000 0.406 130 D N -0.052 120.315 120.400 -0.055 0.000 2.342 130 D HA 0.096 4.735 4.640 -0.003 0.000 0.221 130 D C -0.236 176.071 176.300 0.012 0.000 1.101 130 D CA 0.144 54.136 54.000 -0.013 0.000 0.837 130 D CB -0.039 40.767 40.800 0.009 0.000 0.938 130 D HN 0.186 nan 8.370 nan 0.000 0.508 131 K N 0.496 120.894 120.400 -0.003 0.000 3.278 131 K HA -0.146 4.172 4.320 -0.003 0.000 0.270 131 K C 0.690 177.401 176.600 0.185 0.000 0.955 131 K CA 0.444 56.791 56.287 0.101 0.000 0.723 131 K CB -1.498 31.051 32.500 0.081 0.000 1.382 131 K HN 0.264 nan 8.250 nan 0.000 0.461 132 G N 0.580 109.513 108.800 0.223 0.000 2.491 132 G HA2 0.052 4.010 3.960 -0.003 0.000 0.238 132 G HA3 0.052 4.010 3.960 -0.003 0.000 0.238 132 G C 0.524 175.597 174.900 0.288 0.000 1.277 132 G CA -0.384 44.861 45.100 0.243 0.000 0.851 132 G HN 0.446 nan 8.290 nan 0.000 0.573 133 E N 0.265 120.579 120.200 0.190 0.000 2.175 133 E HA 0.152 4.501 4.350 -0.003 0.000 0.195 133 E C 0.287 177.011 176.600 0.206 0.000 0.934 133 E CA 0.232 56.732 56.400 0.167 0.000 0.870 133 E CB 0.292 30.067 29.700 0.124 0.000 0.838 133 E HN 0.384 nan 8.360 nan 0.000 0.474 134 M N 0.377 120.076 119.600 0.166 0.000 2.464 134 M HA 0.375 4.854 4.480 -0.003 0.000 0.308 134 M C -1.465 174.912 176.300 0.129 0.000 1.127 134 M CA -0.511 54.871 55.300 0.137 0.000 0.913 134 M CB 2.207 34.849 32.600 0.069 0.000 1.689 134 M HN -0.235 nan 8.290 nan 0.000 0.445 135 R N 1.787 122.361 120.500 0.124 0.000 2.510 135 R HA 0.599 4.937 4.340 -0.003 0.000 0.294 135 R C -0.844 175.484 176.300 0.045 0.000 1.056 135 R CA -0.262 55.904 56.100 0.109 0.000 0.918 135 R CB 0.839 31.240 30.300 0.169 0.000 1.187 135 R HN 0.720 nan 8.270 nan 0.000 0.437 136 R N 3.472 123.990 120.500 0.029 0.000 3.516 136 R HA -0.299 4.040 4.340 -0.003 0.000 0.271 136 R C -0.477 175.800 176.300 -0.039 0.000 1.098 136 R CA 0.980 57.078 56.100 -0.004 0.000 0.732 136 R CB -2.010 28.278 30.300 -0.019 0.000 1.152 136 R HN 1.052 nan 8.270 nan 0.000 0.455 137 N N -1.794 116.888 118.700 -0.029 0.000 2.828 137 N HA -0.214 4.525 4.740 -0.003 0.000 0.248 137 N C -0.838 174.609 175.510 -0.105 0.000 1.044 137 N CA 2.127 55.143 53.050 -0.056 0.000 0.851 137 N CB -0.276 38.181 38.487 -0.050 0.000 1.136 137 N HN 0.519 nan 8.380 nan 0.000 0.572 138 K N -0.333 120.011 120.400 -0.094 0.000 2.295 138 K HA 0.410 4.729 4.320 -0.003 0.000 0.239 138 K C -0.532 176.093 176.600 0.042 0.000 0.991 138 K CA -0.750 55.478 56.287 -0.099 0.000 0.845 138 K CB 1.154 33.540 32.500 -0.190 0.000 1.197 138 K HN 0.007 nan 8.250 nan 0.000 0.441 139 Y N 0.279 120.694 120.300 0.193 0.000 2.480 139 Y HA -0.046 4.502 4.550 -0.003 0.000 0.338 139 Y C 0.720 176.788 175.900 0.280 0.000 1.220 139 Y CA -0.803 57.399 58.100 0.170 0.000 1.430 139 Y CB 0.429 38.951 38.460 0.104 0.000 1.311 139 Y HN 0.435 nan 8.280 nan 0.000 0.575 140 C N 3.864 123.394 119.300 0.382 0.000 2.634 140 C HA -0.191 4.267 4.460 -0.003 0.000 0.417 140 C C 1.992 177.212 174.990 0.384 0.000 1.334 140 C CA -0.835 58.429 59.018 0.410 0.000 1.829 140 C CB -0.304 27.694 27.740 0.429 0.000 2.665 140 C HN 1.098 nan 8.230 nan 0.000 0.614 141 W N 2.362 123.825 121.300 0.271 0.000 2.318 141 W HA -0.235 4.423 4.660 -0.003 0.000 0.313 141 W C 2.113 178.664 176.519 0.053 0.000 1.221 141 W CA 2.294 59.692 57.345 0.088 0.000 1.266 141 W CB -0.473 29.069 29.460 0.137 0.000 1.150 141 W HN 1.015 nan 8.180 nan 0.000 0.496 142 Y N -0.015 120.351 120.300 0.110 0.000 2.403 142 Y HA -0.107 4.441 4.550 -0.003 0.000 0.291 142 Y C 2.076 177.926 175.900 -0.083 0.000 1.143 142 Y CA 1.457 59.545 58.100 -0.019 0.000 1.257 142 Y CB -1.205 37.302 38.460 0.078 0.000 0.984 142 Y HN -0.115 nan 8.280 nan 0.000 0.550 143 L N 0.681 121.443 121.223 -0.768 0.000 2.240 143 L HA 0.026 4.364 4.340 -0.003 0.000 0.211 143 L C 0.841 177.451 176.870 -0.433 0.000 1.106 143 L CA 0.037 54.459 54.840 -0.696 0.000 0.793 143 L CB -0.236 41.449 42.059 -0.622 0.000 0.927 143 L HN 0.174 nan 8.230 nan 0.000 0.446 144 L N 1.072 122.060 121.223 -0.392 0.000 2.499 144 L HA -0.037 4.302 4.340 -0.003 0.000 0.273 144 L C 1.426 178.102 176.870 -0.323 0.000 1.195 144 L CA -0.219 54.401 54.840 -0.367 0.000 0.882 144 L CB 0.307 42.086 42.059 -0.466 0.000 1.133 144 L HN 0.080 nan 8.230 nan 0.000 0.483 145 K N 1.552 121.802 120.400 -0.249 0.000 2.283 145 K HA -0.108 4.211 4.320 -0.003 0.000 0.202 145 K C 0.997 177.495 176.600 -0.171 0.000 1.048 145 K CA 0.946 57.121 56.287 -0.187 0.000 0.948 145 K CB -0.038 32.373 32.500 -0.148 0.000 0.742 145 K HN 0.578 nan 8.250 nan 0.000 0.458 146 D N 0.097 120.376 120.400 -0.201 0.000 2.347 146 D HA -0.030 4.608 4.640 -0.003 0.000 0.213 146 D C 1.564 177.751 176.300 -0.188 0.000 0.985 146 D CA 0.412 54.313 54.000 -0.165 0.000 0.879 146 D CB 0.596 41.307 40.800 -0.148 0.000 0.919 146 D HN -0.069 nan 8.370 nan 0.000 0.526 147 V N -0.143 119.580 119.914 -0.318 0.000 3.204 147 V HA 0.111 4.230 4.120 -0.003 0.000 0.218 147 V C 0.362 176.330 176.094 -0.210 0.000 1.159 147 V CA -0.059 62.020 62.300 -0.368 0.000 1.282 147 V CB -0.019 31.234 31.823 -0.950 0.000 1.225 147 V HN 0.090 nan 8.190 nan 0.000 0.509 148 E N -0.594 119.476 120.200 -0.217 0.000 9.197 148 E HA -0.210 4.138 4.350 -0.003 0.000 0.478 148 E C 0.709 177.323 176.600 0.023 0.000 1.409 148 E CA 0.481 56.827 56.400 -0.090 0.000 2.454 148 E CB -1.030 28.628 29.700 -0.069 0.000 1.029 148 E HN 0.444 nan 8.360 nan 0.000 0.289 149 T N 0.525 115.142 114.554 0.105 0.000 2.788 149 T HA -0.230 4.118 4.350 -0.003 0.000 0.268 149 T C 1.719 176.477 174.700 0.096 0.000 1.044 149 T CA 2.080 64.267 62.100 0.146 0.000 1.139 149 T CB -0.296 68.654 68.868 0.137 0.000 0.867 149 T HN 0.471 nan 8.240 nan 0.000 0.454 150 K N 1.544 121.979 120.400 0.058 0.000 2.074 150 K HA -0.131 4.188 4.320 -0.003 0.000 0.209 150 K C 2.001 178.642 176.600 0.068 0.000 1.048 150 K CA 1.632 57.948 56.287 0.048 0.000 0.926 150 K CB -0.251 32.260 32.500 0.019 0.000 0.713 150 K HN 0.192 nan 8.250 nan 0.000 0.444 151 N N 0.950 119.691 118.700 0.068 0.000 2.290 151 N HA 0.016 4.754 4.740 -0.003 0.000 0.179 151 N C 1.984 177.641 175.510 0.245 0.000 1.016 151 N CA 1.198 54.324 53.050 0.126 0.000 0.871 151 N CB -0.210 38.339 38.487 0.104 0.000 0.987 151 N HN 0.363 nan 8.380 nan 0.000 0.431 152 A N 1.417 124.379 122.820 0.235 0.000 1.917 152 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 152 A C 2.474 180.217 177.584 0.265 0.000 1.182 152 A CA 2.183 54.431 52.037 0.352 0.000 0.633 152 A CB -1.014 18.189 19.000 0.338 0.000 0.819 152 A HN 0.210 nan 8.150 nan 0.000 0.448 153 V N -1.216 118.804 119.914 0.177 0.000 2.343 153 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 153 V C 2.059 178.243 176.094 0.150 0.000 1.051 153 V CA 2.718 65.099 62.300 0.134 0.000 1.036 153 V CB -1.347 30.532 31.823 0.092 0.000 0.654 153 V HN 0.529 nan 8.190 nan 0.000 0.451 154 N N 1.104 119.905 118.700 0.169 0.000 2.188 154 N HA -0.160 4.579 4.740 -0.003 0.000 0.184 154 N C 1.467 177.121 175.510 0.239 0.000 1.018 154 N CA 1.775 54.937 53.050 0.185 0.000 0.858 154 N CB -0.381 38.213 38.487 0.177 0.000 0.989 154 N HN 0.604 nan 8.380 nan 0.000 0.426 155 D N -0.657 119.924 120.400 0.302 0.000 2.178 155 D HA -0.071 4.567 4.640 -0.003 0.000 0.202 155 D C 1.973 178.376 176.300 0.172 0.000 0.974 155 D CA 0.474 54.672 54.000 0.330 0.000 0.841 155 D CB -0.280 40.812 40.800 0.486 0.000 0.953 155 D HN 0.089 nan 8.370 nan 0.000 0.478 156 V N 1.067 121.074 119.914 0.155 0.000 2.295 156 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 156 V C 2.623 178.781 176.094 0.107 0.000 1.049 156 V CA 1.193 63.550 62.300 0.096 0.000 1.024 156 V CB -0.442 31.439 31.823 0.097 0.000 0.648 156 V HN 0.199 nan 8.190 nan 0.000 0.447 157 L N -1.015 120.291 121.223 0.139 0.000 2.083 157 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 157 L C 2.398 179.372 176.870 0.173 0.000 1.083 157 L CA 1.334 56.278 54.840 0.172 0.000 0.752 157 L CB -0.455 41.697 42.059 0.155 0.000 0.899 157 L HN 0.335 nan 8.230 nan 0.000 0.433 158 L N -0.333 120.979 121.223 0.148 0.000 1.994 158 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 158 L C 2.402 179.261 176.870 -0.018 0.000 1.071 158 L CA 1.593 56.498 54.840 0.107 0.000 0.745 158 L CB -0.240 41.902 42.059 0.138 0.000 0.892 158 L HN 0.072 nan 8.230 nan 0.000 0.431 159 L N -1.624 119.544 121.223 -0.092 0.000 2.012 159 L HA -0.290 4.048 4.340 -0.003 0.000 0.210 159 L C 2.536 179.353 176.870 -0.089 0.000 1.073 159 L CA 1.718 56.430 54.840 -0.212 0.000 0.748 159 L CB -0.874 41.045 42.059 -0.232 0.000 0.891 159 L HN 0.356 nan 8.230 nan 0.000 0.431 160 Y N 0.976 121.214 120.300 -0.104 0.000 2.145 160 Y HA -0.255 4.294 4.550 -0.002 0.000 0.286 160 Y C 2.529 178.458 175.900 0.049 0.000 1.145 160 Y CA 1.642 59.713 58.100 -0.049 0.000 1.148 160 Y CB -0.330 38.125 38.460 -0.008 0.000 0.981 160 Y HN 0.215 nan 8.280 nan 0.000 0.507 161 N N -0.381 118.311 118.700 -0.014 0.000 2.331 161 N HA -0.131 4.608 4.740 -0.003 0.000 0.180 161 N C 2.028 177.483 175.510 -0.091 0.000 1.019 161 N CA 1.242 54.289 53.050 -0.004 0.000 0.881 161 N CB -0.275 38.278 38.487 0.111 0.000 0.972 161 N HN 0.513 nan 8.380 nan 0.000 0.435 162 S N 1.128 116.640 115.700 -0.312 0.000 2.399 162 S HA -0.073 4.396 4.470 -0.003 0.000 0.231 162 S C 2.069 176.406 174.600 -0.439 0.000 1.022 162 S CA 0.486 58.234 58.200 -0.752 0.000 0.983 162 S CB -0.559 61.930 63.200 -1.185 0.000 0.803 162 S HN 0.214 nan 8.310 nan 0.000 0.480 163 I N 0.328 120.649 120.570 -0.414 0.000 2.118 163 I HA -0.234 3.935 4.170 -0.003 0.000 0.241 163 I C 2.393 178.138 176.117 -0.620 0.000 1.070 163 I CA 1.973 62.925 61.300 -0.579 0.000 1.327 163 I CB -0.542 36.940 38.000 -0.862 0.000 1.034 163 I HN 0.272 nan 8.210 nan 0.000 0.405 164 Y N 0.521 120.605 120.300 -0.360 0.000 2.293 164 Y HA -0.227 4.322 4.550 -0.003 0.000 0.291 164 Y C 2.483 178.316 175.900 -0.112 0.000 1.137 164 Y CA 1.220 59.167 58.100 -0.254 0.000 1.202 164 Y CB -0.466 37.844 38.460 -0.250 0.000 0.990 164 Y HN 0.064 nan 8.280 nan 0.000 0.537 165 K N 0.926 121.339 120.400 0.022 0.000 2.057 165 K HA -0.087 4.232 4.320 -0.003 0.000 0.206 165 K C 1.769 178.385 176.600 0.026 0.000 1.050 165 K CA 1.347 57.643 56.287 0.015 0.000 0.935 165 K CB -0.720 31.809 32.500 0.048 0.000 0.715 165 K HN 0.315 nan 8.250 nan 0.000 0.439 166 L N 0.258 121.495 121.223 0.024 0.000 2.056 166 L HA -0.096 4.243 4.340 -0.003 0.000 0.207 166 L C 2.299 179.264 176.870 0.158 0.000 1.078 166 L CA 1.138 56.055 54.840 0.128 0.000 0.749 166 L CB -0.313 41.792 42.059 0.076 0.000 0.901 166 L HN 0.166 nan 8.230 nan 0.000 0.433 167 I N -0.514 120.066 120.570 0.017 0.000 2.315 167 I HA -0.278 3.890 4.170 -0.003 0.000 0.248 167 I C 2.563 178.828 176.117 0.246 0.000 1.117 167 I CA 1.188 62.542 61.300 0.090 0.000 1.404 167 I CB -0.287 37.673 38.000 -0.067 0.000 1.071 167 I HN 0.348 nan 8.210 nan 0.000 0.419 168 E N 1.742 122.069 120.200 0.212 0.000 2.047 168 E HA -0.208 4.141 4.350 -0.003 0.000 0.191 168 E C 2.368 178.928 176.600 -0.066 0.000 0.987 168 E CA 1.289 57.757 56.400 0.112 0.000 0.799 168 E CB -0.003 29.769 29.700 0.120 0.000 0.752 168 E HN 0.435 nan 8.360 nan 0.000 0.449 169 I N -0.129 120.393 120.570 -0.081 0.000 2.208 169 I HA -0.289 3.880 4.170 -0.003 0.000 0.245 169 I C 1.709 177.594 176.117 -0.386 0.000 1.097 169 I CA 1.398 62.535 61.300 -0.271 0.000 1.363 169 I CB -0.196 37.581 38.000 -0.371 0.000 1.051 169 I HN 0.224 nan 8.210 nan 0.000 0.413 170 Y N -1.072 119.244 120.300 0.027 0.000 2.481 170 Y HA 0.196 4.744 4.550 -0.003 0.000 0.258 170 Y C 1.332 177.239 175.900 0.012 0.000 1.103 170 Y CA 0.151 58.280 58.100 0.048 0.000 1.287 170 Y CB 0.466 38.992 38.460 0.108 0.000 1.108 170 Y HN 0.004 nan 8.280 nan 0.000 0.529 171 L N -0.492 120.788 121.223 0.094 0.000 3.410 171 L HA 0.221 4.560 4.340 -0.003 0.000 0.309 171 L C 1.905 178.644 176.870 -0.218 0.000 1.254 171 L CA 0.000 54.870 54.840 0.048 0.000 1.048 171 L CB 0.154 42.324 42.059 0.185 0.000 1.442 171 L HN 0.001 nan 8.230 nan 0.000 0.615 172 R N -0.373 119.819 120.500 -0.514 0.000 2.127 172 R HA -0.127 4.211 4.340 -0.003 0.000 0.238 172 R C 0.807 176.756 176.300 -0.584 0.000 1.134 172 R CA 2.167 57.611 56.100 -1.092 0.000 0.975 172 R CB -0.661 29.222 30.300 -0.695 0.000 0.865 172 R HN 0.394 nan 8.270 nan 0.000 0.447 173 N N 0.301 118.844 118.700 -0.263 0.000 2.336 173 N HA 0.017 4.755 4.740 -0.003 0.000 0.189 173 N C -0.471 175.012 175.510 -0.046 0.000 1.113 173 N CA -0.140 52.835 53.050 -0.124 0.000 0.858 173 N CB 0.295 38.734 38.487 -0.080 0.000 0.970 173 N HN 0.184 nan 8.380 nan 0.000 0.471 174 E N 0.446 120.634 120.200 -0.021 0.000 2.390 174 E HA 0.012 4.360 4.350 -0.003 0.000 0.261 174 E C 0.930 177.587 176.600 0.095 0.000 1.076 174 E CA 0.042 56.474 56.400 0.054 0.000 0.905 174 E CB 1.119 30.874 29.700 0.091 0.000 0.984 174 E HN 0.224 nan 8.360 nan 0.000 0.427 175 S N 0.139 115.891 115.700 0.087 0.000 2.436 175 S HA -0.125 4.344 4.470 -0.003 0.000 0.228 175 S C 1.917 176.583 174.600 0.111 0.000 1.014 175 S CA 0.824 59.078 58.200 0.090 0.000 0.950 175 S CB -0.567 62.673 63.200 0.066 0.000 0.784 175 S HN 0.671 nan 8.310 nan 0.000 0.504 176 C N -0.716 118.656 119.300 0.120 0.000 2.576 176 C HA 0.332 4.790 4.460 -0.003 0.000 0.267 176 C C 2.107 177.185 174.990 0.147 0.000 1.364 176 C CA -0.505 58.581 59.018 0.113 0.000 1.723 176 C CB -2.323 25.479 27.740 0.103 0.000 1.778 176 C HN 0.501 nan 8.230 nan 0.000 0.572 177 Y N 2.839 123.168 120.300 0.048 0.000 2.040 177 Y HA -0.224 4.325 4.550 -0.002 0.000 0.275 177 Y C 2.342 178.281 175.900 0.065 0.000 1.171 177 Y CA 2.380 60.512 58.100 0.053 0.000 1.123 177 Y CB -0.690 37.795 38.460 0.042 0.000 0.963 177 Y HN 0.247 nan 8.280 nan 0.000 0.493 178 V N 0.424 120.308 119.914 -0.050 0.000 2.427 178 V HA -0.250 3.869 4.120 -0.003 0.000 0.248 178 V C 2.068 178.126 176.094 -0.060 0.000 1.051 178 V CA 2.095 64.320 62.300 -0.126 0.000 1.048 178 V CB -0.623 31.193 31.823 -0.012 0.000 0.666 178 V HN 0.401 nan 8.190 nan 0.000 0.456 179 D N -0.050 120.347 120.400 -0.005 0.000 2.178 179 D HA -0.102 4.537 4.640 -0.003 0.000 0.202 179 D C 2.151 178.468 176.300 0.028 0.000 0.974 179 D CA 1.088 55.091 54.000 0.005 0.000 0.841 179 D CB 0.063 40.862 40.800 -0.001 0.000 0.953 179 D HN 0.335 nan 8.370 nan 0.000 0.478 180 V N 2.304 122.247 119.914 0.049 0.000 2.323 180 V HA -0.174 3.944 4.120 -0.003 0.000 0.244 180 V C 2.577 178.800 176.094 0.215 0.000 1.041 180 V CA 1.149 63.527 62.300 0.131 0.000 1.025 180 V CB -0.477 31.436 31.823 0.149 0.000 0.656 180 V HN 0.264 nan 8.190 nan 0.000 0.451 181 I N -0.213 120.394 120.570 0.062 0.000 2.394 181 I HA -0.090 4.079 4.170 -0.003 0.000 0.251 181 I C 2.359 178.620 176.117 0.239 0.000 1.136 181 I CA 1.841 63.235 61.300 0.157 0.000 1.425 181 I CB -0.766 37.233 38.000 -0.002 0.000 1.079 181 I HN 0.172 nan 8.210 nan 0.000 0.425 182 A N 1.693 124.584 122.820 0.119 0.000 1.969 182 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 182 A C 2.308 179.988 177.584 0.160 0.000 1.169 182 A CA 2.242 54.348 52.037 0.115 0.000 0.635 182 A CB -1.146 17.886 19.000 0.054 0.000 0.810 182 A HN 0.544 nan 8.150 nan 0.000 0.445 183 T N -0.818 113.831 114.554 0.159 0.000 2.777 183 T HA -0.058 4.291 4.350 -0.003 0.000 0.266 183 T C 1.549 176.348 174.700 0.164 0.000 1.040 183 T CA 1.374 63.550 62.100 0.127 0.000 1.141 183 T CB -0.402 68.475 68.868 0.014 0.000 0.868 183 T HN 0.395 nan 8.240 nan 0.000 0.444 184 F N 1.437 121.478 119.950 0.152 0.000 2.102 184 F HA -0.013 4.513 4.527 -0.002 0.000 0.298 184 F C 2.740 178.738 175.800 0.330 0.000 1.105 184 F CA 1.180 59.302 58.000 0.203 0.000 1.239 184 F CB -0.213 38.831 39.000 0.074 0.000 0.991 184 F HN -0.054 nan 8.300 nan 0.000 0.474 185 R N 0.504 121.322 120.500 0.530 0.000 2.081 185 R HA -0.178 4.160 4.340 -0.003 0.000 0.235 185 R C 1.666 178.132 176.300 0.276 0.000 1.131 185 R CA 2.170 58.513 56.100 0.406 0.000 0.960 185 R CB -0.500 29.943 30.300 0.238 0.000 0.856 185 R HN 0.188 nan 8.270 nan 0.000 0.436 186 D N 0.155 120.682 120.400 0.212 0.000 2.123 186 D HA -0.059 4.579 4.640 -0.003 0.000 0.200 186 D C 1.717 178.084 176.300 0.112 0.000 0.976 186 D CA 1.429 55.505 54.000 0.126 0.000 0.831 186 D CB -0.202 40.656 40.800 0.097 0.000 0.974 186 D HN 0.374 nan 8.370 nan 0.000 0.469 187 A N 0.216 123.160 122.820 0.207 0.000 1.930 187 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 187 A C 2.317 180.081 177.584 0.299 0.000 1.175 187 A CA 1.847 54.046 52.037 0.269 0.000 0.627 187 A CB -0.802 18.401 19.000 0.337 0.000 0.815 187 A HN 0.192 nan 8.150 nan 0.000 0.443 188 T N 0.496 115.271 114.554 0.368 0.000 2.708 188 T HA -0.093 4.255 4.350 -0.003 0.000 0.266 188 T C 1.829 176.656 174.700 0.211 0.000 1.037 188 T CA 1.476 63.837 62.100 0.436 0.000 1.146 188 T CB -0.407 68.759 68.868 0.496 0.000 0.865 188 T HN 0.342 nan 8.240 nan 0.000 0.435 189 L N 0.391 121.704 121.223 0.150 0.000 2.079 189 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 189 L C 2.672 179.564 176.870 0.035 0.000 1.081 189 L CA 1.471 56.351 54.840 0.066 0.000 0.752 189 L CB -0.372 41.717 42.059 0.049 0.000 0.896 189 L HN 0.209 nan 8.230 nan 0.000 0.433 190 K N -0.967 119.452 120.400 0.031 0.000 2.097 190 K HA -0.115 4.204 4.320 -0.003 0.000 0.205 190 K C 2.054 178.725 176.600 0.118 0.000 1.050 190 K CA 1.700 58.024 56.287 0.062 0.000 0.938 190 K CB -0.135 32.248 32.500 -0.194 0.000 0.718 190 K HN 0.292 nan 8.250 nan 0.000 0.442 191 T N 1.593 116.172 114.554 0.043 0.000 2.708 191 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 191 T C 1.877 176.470 174.700 -0.178 0.000 1.037 191 T CA 1.163 63.182 62.100 -0.135 0.000 1.146 191 T CB -0.203 68.332 68.868 -0.555 0.000 0.865 191 T HN 0.112 nan 8.240 nan 0.000 0.435 192 I N 0.363 120.859 120.570 -0.123 0.000 2.163 192 I HA -0.169 4.000 4.170 -0.003 0.000 0.243 192 I C 2.152 178.263 176.117 -0.009 0.000 1.085 192 I CA 1.082 62.344 61.300 -0.063 0.000 1.347 192 I CB -0.371 37.617 38.000 -0.020 0.000 1.044 192 I HN 0.140 nan 8.210 nan 0.000 0.408 193 I N 0.950 121.517 120.570 -0.005 0.000 2.226 193 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 193 I C 2.581 178.718 176.117 0.034 0.000 1.100 193 I CA 1.721 63.015 61.300 -0.010 0.000 1.374 193 I CB -1.284 36.661 38.000 -0.091 0.000 1.057 193 I HN 0.190 nan 8.210 nan 0.000 0.413 194 G N -0.489 108.343 108.800 0.054 0.000 2.440 194 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 194 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 194 G C 1.551 176.466 174.900 0.024 0.000 1.154 194 G CA 0.435 45.579 45.100 0.074 0.000 0.767 194 G HN 0.328 nan 8.290 nan 0.000 0.552 195 Q N -0.227 119.570 119.800 -0.005 0.000 2.119 195 Q HA -0.105 4.234 4.340 -0.003 0.000 0.201 195 Q C 2.173 178.177 176.000 0.008 0.000 0.972 195 Q CA 1.636 57.424 55.803 -0.024 0.000 0.847 195 Q CB -0.450 28.248 28.738 -0.067 0.000 0.903 195 Q HN 0.801 nan 8.270 nan 0.000 0.433 196 H N 0.544 119.593 119.070 -0.034 0.000 2.326 196 H HA -0.007 4.547 4.556 -0.002 0.000 0.301 196 H C 2.017 177.351 175.328 0.010 0.000 1.081 196 H CA 1.362 57.404 56.048 -0.010 0.000 1.334 196 H CB -0.107 29.656 29.762 0.001 0.000 1.385 196 H HN 0.085 nan 8.280 nan 0.000 0.504 197 L N 0.285 121.518 121.223 0.016 0.000 2.056 197 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 197 L C 2.492 179.299 176.870 -0.105 0.000 1.078 197 L CA 1.595 56.417 54.840 -0.032 0.000 0.749 197 L CB -0.536 41.522 42.059 -0.002 0.000 0.901 197 L HN 0.506 nan 8.230 nan 0.000 0.433 198 D N -0.361 119.987 120.400 -0.086 0.000 2.149 198 D HA -0.205 4.434 4.640 -0.003 0.000 0.198 198 D C 1.741 177.973 176.300 -0.113 0.000 0.990 198 D CA 1.849 55.793 54.000 -0.093 0.000 0.839 198 D CB 0.257 41.026 40.800 -0.050 0.000 0.948 198 D HN 0.247 nan 8.370 nan 0.000 0.460 199 T N -0.182 114.295 114.554 -0.129 0.000 3.054 199 T HA 0.056 4.405 4.350 -0.003 0.000 0.259 199 T C 1.307 175.898 174.700 -0.182 0.000 1.092 199 T CA 0.380 62.400 62.100 -0.133 0.000 1.121 199 T CB 0.170 68.965 68.868 -0.123 0.000 0.912 199 T HN 0.190 nan 8.240 nan 0.000 0.489 200 N N 0.098 118.645 118.700 -0.256 0.000 2.159 200 N HA 0.192 4.930 4.740 -0.003 0.000 0.217 200 N C 1.187 176.630 175.510 -0.111 0.000 1.223 200 N CA -0.057 52.822 53.050 -0.286 0.000 0.896 200 N CB 0.514 38.661 38.487 -0.567 0.000 1.064 200 N HN 0.180 nan 8.380 nan 0.000 0.518 201 I N 0.520 121.032 120.570 -0.097 0.000 2.315 201 I HA -0.186 3.983 4.170 -0.003 0.000 0.251 201 I C 0.811 176.939 176.117 0.018 0.000 1.125 201 I CA 1.513 62.769 61.300 -0.074 0.000 1.392 201 I CB -0.048 37.764 38.000 -0.314 0.000 1.065 201 I HN -0.049 nan 8.210 nan 0.000 0.424 202 F N -0.247 119.711 119.950 0.013 0.000 2.678 202 F HA 0.304 4.830 4.527 -0.001 0.000 0.305 202 F C 1.538 177.322 175.800 -0.027 0.000 1.090 202 F CA -0.346 57.650 58.000 -0.007 0.000 1.272 202 F CB -1.312 37.681 39.000 -0.013 0.000 1.060 202 F HN -0.043 nan 8.300 nan 0.000 0.576 203 S N -0.110 115.635 115.700 0.075 0.000 2.568 203 S HA -0.004 4.464 4.470 -0.003 0.000 0.282 203 S C 1.048 175.626 174.600 -0.037 0.000 1.338 203 S CA -0.487 57.681 58.200 -0.053 0.000 1.045 203 S CB 0.948 64.007 63.200 -0.234 0.000 0.873 203 S HN 0.132 nan 8.310 nan 0.000 0.516 204 D N 1.939 122.315 120.400 -0.039 0.000 2.149 204 D HA -0.157 4.482 4.640 -0.003 0.000 0.198 204 D C 1.997 178.294 176.300 -0.005 0.000 0.990 204 D CA 1.823 55.816 54.000 -0.011 0.000 0.839 204 D CB -0.287 40.504 40.800 -0.015 0.000 0.948 204 D HN 0.912 nan 8.370 nan 0.000 0.460 205 K N -0.109 120.249 120.400 -0.070 0.000 2.281 205 K HA -0.171 4.147 4.320 -0.003 0.000 0.203 205 K C 1.547 178.243 176.600 0.160 0.000 1.046 205 K CA 1.211 57.480 56.287 -0.031 0.000 0.938 205 K CB -0.425 31.995 32.500 -0.134 0.000 0.737 205 K HN 0.355 nan 8.250 nan 0.000 0.458 206 Y N 1.052 121.364 120.300 0.020 0.000 2.458 206 Y HA 0.196 4.744 4.550 -0.003 0.000 0.254 206 Y C 0.790 176.703 175.900 0.022 0.000 1.120 206 Y CA -1.131 56.981 58.100 0.020 0.000 1.282 206 Y CB 0.888 39.357 38.460 0.015 0.000 1.109 206 Y HN 0.009 nan 8.280 nan 0.000 0.526 213 I N 1.993 122.584 120.570 0.035 0.000 2.741 213 I HA 0.191 4.360 4.170 -0.003 0.000 0.288 213 I C 0.484 176.608 176.117 0.011 0.000 1.192 213 I CA -0.299 61.013 61.300 0.019 0.000 1.426 213 I CB 0.762 38.777 38.000 0.024 0.000 1.367 213 I HN 0.683 nan 8.210 nan 0.000 0.563 214 D N 5.066 125.468 120.400 0.003 0.000 2.365 214 D HA 0.198 4.837 4.640 -0.003 0.000 0.237 214 D C 1.002 177.302 176.300 0.001 0.000 1.190 214 D CA -0.381 53.620 54.000 0.002 0.000 0.867 214 D CB 1.346 42.145 40.800 -0.001 0.000 1.050 214 D HN 0.473 nan 8.370 nan 0.000 0.491 215 V N 1.724 121.641 119.914 0.004 0.000 3.573 215 V HA 0.116 4.234 4.120 -0.003 0.000 0.270 215 V C 0.770 176.865 176.094 0.002 0.000 1.221 215 V CA 0.496 62.798 62.300 0.003 0.000 1.163 215 V CB -0.356 31.471 31.823 0.005 0.000 0.847 215 V HN 0.375 nan 8.190 nan 0.000 0.468 216 N N 0.987 119.687 118.700 0.001 0.000 2.197 216 N HA 0.125 4.863 4.740 -0.003 0.000 0.201 216 N C 0.127 175.637 175.510 -0.001 0.000 1.148 216 N CA 0.130 53.180 53.050 0.001 0.000 0.883 216 N CB 0.208 38.696 38.487 0.001 0.000 1.012 216 N HN 0.548 nan 8.380 nan 0.000 0.507 217 N N 1.641 120.339 118.700 -0.002 0.000 2.457 217 N HA 0.202 4.940 4.740 -0.003 0.000 0.250 217 N C 0.436 175.943 175.510 -0.005 0.000 0.982 217 N CA -0.330 52.718 53.050 -0.004 0.000 0.941 217 N CB 0.553 39.037 38.487 -0.005 0.000 1.120 217 N HN 0.144 nan 8.380 nan 0.000 0.505 218 I N -0.252 120.316 120.570 -0.004 0.000 4.338 218 I HA 0.496 4.664 4.170 -0.003 0.000 0.329 218 I C 0.044 176.159 176.117 -0.004 0.000 1.378 218 I CA -0.169 61.129 61.300 -0.004 0.000 1.170 218 I CB 0.352 38.351 38.000 -0.002 0.000 1.206 218 I HN 0.154 nan 8.210 nan 0.000 0.432 219 N N 0.697 119.395 118.700 -0.005 0.000 2.266 219 N HA 0.246 4.984 4.740 -0.003 0.000 0.217 219 N C 0.116 175.622 175.510 -0.006 0.000 1.211 219 N CA 0.348 53.395 53.050 -0.005 0.000 0.881 219 N CB 1.670 40.154 38.487 -0.004 0.000 1.153 219 N HN 0.108 nan 8.380 nan 0.000 0.489 220 V N 4.540 124.450 119.914 -0.006 0.000 2.304 220 V HA 0.307 4.426 4.120 -0.003 0.000 0.262 220 V C -2.095 173.993 176.094 -0.009 0.000 1.061 220 V CA -1.335 60.961 62.300 -0.007 0.000 0.872 220 V CB 0.564 32.383 31.823 -0.006 0.000 1.077 220 V HN -0.016 nan 8.190 nan 0.000 0.480 221 P HA 0.174 nan 4.420 nan 0.000 0.271 221 P C -0.115 177.178 177.300 -0.012 0.000 1.218 221 P CA -0.284 62.809 63.100 -0.011 0.000 0.780 221 P CB 0.750 32.444 31.700 -0.009 0.000 0.901 222 E N 0.866 121.057 120.200 -0.014 0.000 2.313 222 E HA 0.334 4.682 4.350 -0.003 0.000 0.276 222 E C -0.162 176.431 176.600 -0.011 0.000 1.031 222 E CA -0.379 56.013 56.400 -0.015 0.000 0.857 222 E CB 0.298 29.985 29.700 -0.021 0.000 1.040 222 E HN 0.479 nan 8.360 nan 0.000 0.408 223 Q N 4.601 124.395 119.800 -0.010 0.000 2.349 223 Q HA 0.301 4.640 4.340 -0.003 0.000 0.254 223 Q C -2.460 173.536 176.000 -0.006 0.000 0.980 223 Q CA -1.866 53.931 55.803 -0.009 0.000 0.924 223 Q CB 0.165 28.897 28.738 -0.011 0.000 1.209 223 Q HN 0.384 nan 8.270 nan 0.000 0.445 224 P HA 0.374 nan 4.420 nan 0.000 0.271 224 P C -0.823 176.480 177.300 0.004 0.000 1.226 224 P CA -0.161 62.948 63.100 0.016 0.000 0.765 224 P CB 1.222 32.938 31.700 0.027 0.000 0.835 225 V N 5.064 124.970 119.914 -0.013 0.000 2.888 225 V HA 0.474 4.593 4.120 -0.003 0.000 0.309 225 V C -0.239 175.731 176.094 -0.206 0.000 1.114 225 V CA -1.333 60.922 62.300 -0.074 0.000 0.940 225 V CB 1.932 33.716 31.823 -0.066 0.000 1.021 225 V HN 0.494 nan 8.190 nan 0.000 0.426 226 I N 1.867 122.185 120.570 -0.420 0.000 2.779 226 I HA 0.514 4.683 4.170 -0.003 0.000 0.285 226 I C -0.386 175.291 176.117 -0.734 0.000 1.134 226 I CA 0.065 60.708 61.300 -1.094 0.000 1.398 226 I CB 0.762 38.077 38.000 -1.141 0.000 1.404 226 I HN 0.613 nan 8.210 nan 0.000 0.587 227 D N 5.007 124.946 120.400 -0.768 0.000 2.441 227 D HA 0.343 4.982 4.640 -0.003 0.000 0.231 227 D C 0.744 176.917 176.300 -0.212 0.000 1.073 227 D CA -0.489 53.392 54.000 -0.198 0.000 0.850 227 D CB 1.144 42.015 40.800 0.119 0.000 1.062 227 D HN 0.639 nan 8.370 nan 0.000 0.524 228 I N 2.701 123.124 120.570 -0.244 0.000 2.423 228 I HA -0.261 3.908 4.170 -0.003 0.000 0.254 228 I C 1.611 177.638 176.117 -0.150 0.000 1.151 228 I CA 0.573 61.708 61.300 -0.274 0.000 1.421 228 I CB -0.076 37.862 38.000 -0.104 0.000 1.079 228 I HN 0.362 nan 8.210 nan 0.000 0.431 229 N N 0.189 118.852 118.700 -0.062 0.000 2.453 229 N HA -0.079 4.659 4.740 -0.003 0.000 0.183 229 N C 1.484 176.986 175.510 -0.013 0.000 1.041 229 N CA 1.009 54.044 53.050 -0.025 0.000 0.900 229 N CB -0.014 38.472 38.487 -0.002 0.000 0.961 229 N HN 0.331 nan 8.380 nan 0.000 0.443 230 M N -0.055 119.558 119.600 0.022 0.000 2.414 230 M HA 0.237 4.716 4.480 -0.003 0.000 0.251 230 M C 0.334 176.635 176.300 0.001 0.000 1.116 230 M CA 0.033 55.365 55.300 0.052 0.000 1.056 230 M CB -0.009 32.682 32.600 0.153 0.000 1.388 230 M HN -0.070 nan 8.290 nan 0.000 0.487 231 I N 2.952 123.462 120.570 -0.101 0.000 2.270 231 I HA 0.028 4.197 4.170 -0.003 0.000 0.300 231 I C -0.343 175.609 176.117 -0.275 0.000 1.186 231 I CA -0.231 60.911 61.300 -0.262 0.000 1.431 231 I CB -1.065 36.554 38.000 -0.635 0.000 1.485 231 I HN 0.304 nan 8.210 nan 0.000 0.650 232 N N 2.272 120.831 118.700 -0.236 0.000 2.598 232 N HA 0.302 5.041 4.740 -0.003 0.000 0.263 232 N C -0.135 175.272 175.510 -0.171 0.000 1.254 232 N CA -0.838 52.062 53.050 -0.250 0.000 0.863 232 N CB 0.709 39.141 38.487 -0.092 0.000 1.586 232 N HN -0.087 nan 8.380 nan 0.000 0.491 233 F N 0.166 120.136 119.950 0.033 0.000 2.365 233 F HA 0.197 4.723 4.527 -0.002 0.000 0.300 233 F C 2.352 178.252 175.800 0.167 0.000 1.090 233 F CA 1.321 59.392 58.000 0.120 0.000 1.408 233 F CB -0.551 38.511 39.000 0.102 0.000 1.060 233 F HN 0.826 nan 8.300 nan 0.000 0.534 234 G N 0.053 109.004 108.800 0.251 0.000 2.433 234 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.216 234 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.216 234 G C 1.869 176.855 174.900 0.144 0.000 1.186 234 G CA 1.255 46.459 45.100 0.174 0.000 0.779 234 G HN 0.241 nan 8.290 nan 0.000 0.543 235 V N -0.145 119.834 119.914 0.108 0.000 2.307 235 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 235 V C 2.280 178.437 176.094 0.104 0.000 1.045 235 V CA 1.811 64.152 62.300 0.067 0.000 1.024 235 V CB -0.756 31.079 31.823 0.019 0.000 0.651 235 V HN 0.460 nan 8.190 nan 0.000 0.449 236 Y N 1.285 121.616 120.300 0.052 0.000 2.114 236 Y HA -0.292 4.256 4.550 -0.002 0.000 0.282 236 Y C 2.548 178.535 175.900 0.145 0.000 1.165 236 Y CA 2.044 60.203 58.100 0.098 0.000 1.148 236 Y CB -0.247 38.319 38.460 0.177 0.000 0.972 236 Y HN 0.151 nan 8.280 nan 0.000 0.504 237 K N 0.056 120.580 120.400 0.207 0.000 2.097 237 K HA -0.200 4.118 4.320 -0.003 0.000 0.206 237 K C 1.925 178.567 176.600 0.071 0.000 1.049 237 K CA 1.633 57.993 56.287 0.121 0.000 0.933 237 K CB -0.359 32.256 32.500 0.192 0.000 0.717 237 K HN 0.537 nan 8.250 nan 0.000 0.442 238 N N 0.707 119.466 118.700 0.098 0.000 2.104 238 N HA -0.159 4.579 4.740 -0.003 0.000 0.190 238 N C 1.903 177.515 175.510 0.170 0.000 1.024 238 N CA 1.048 54.185 53.050 0.145 0.000 0.853 238 N CB -0.097 38.433 38.487 0.071 0.000 1.008 238 N HN 0.118 nan 8.380 nan 0.000 0.424 239 I N 0.723 121.306 120.570 0.022 0.000 2.163 239 I HA -0.205 3.963 4.170 -0.003 0.000 0.240 239 I C 2.504 178.617 176.117 -0.007 0.000 1.081 239 I CA 0.930 62.220 61.300 -0.017 0.000 1.353 239 I CB -0.438 37.495 38.000 -0.111 0.000 1.054 239 I HN 0.082 nan 8.210 nan 0.000 0.407 240 V N -0.941 118.885 119.914 -0.147 0.000 2.515 240 V HA -0.178 3.941 4.120 -0.003 0.000 0.250 240 V C 2.224 178.324 176.094 0.011 0.000 1.058 240 V CA 1.363 63.586 62.300 -0.129 0.000 1.064 240 V CB -0.680 30.943 31.823 -0.334 0.000 0.675 240 V HN 0.307 nan 8.190 nan 0.000 0.461 241 I N 0.355 120.938 120.570 0.022 0.000 2.252 241 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 241 I C 2.607 178.730 176.117 0.011 0.000 1.102 241 I CA 2.090 63.377 61.300 -0.021 0.000 1.385 241 I CB -0.253 37.727 38.000 -0.033 0.000 1.064 241 I HN 0.369 nan 8.210 nan 0.000 0.414 242 H N 0.250 119.422 119.070 0.169 0.000 2.355 242 H HA -0.087 4.468 4.556 -0.003 0.000 0.303 242 H C 2.069 177.490 175.328 0.156 0.000 1.061 242 H CA 1.420 57.587 56.048 0.197 0.000 1.368 242 H CB -0.035 29.777 29.762 0.084 0.000 1.412 242 H HN 0.236 nan 8.280 nan 0.000 0.523 243 K N -0.403 120.111 120.400 0.189 0.000 2.288 243 K HA 0.034 4.353 4.320 -0.003 0.000 0.201 243 K C 0.845 177.589 176.600 0.240 0.000 1.048 243 K CA 1.768 58.126 56.287 0.119 0.000 0.956 243 K CB 0.378 32.908 32.500 0.050 0.000 0.746 243 K HN 0.107 nan 8.250 nan 0.000 0.461 244 T N -0.022 114.683 114.554 0.252 0.000 3.221 244 T HA 0.242 4.590 4.350 -0.003 0.000 0.250 244 T C 1.951 176.768 174.700 0.195 0.000 0.988 244 T CA 0.290 62.554 62.100 0.274 0.000 1.163 244 T CB -0.159 68.867 68.868 0.263 0.000 1.098 244 T HN 0.249 nan 8.240 nan 0.000 0.422 245 A N 0.820 123.741 122.820 0.170 0.000 1.903 245 A HA -0.164 4.155 4.320 -0.003 0.000 0.219 245 A C 1.994 179.593 177.584 0.024 0.000 1.191 245 A CA 1.898 53.992 52.037 0.096 0.000 0.638 245 A CB -1.215 17.701 19.000 -0.139 0.000 0.823 245 A HN 0.593 nan 8.150 nan 0.000 0.451 246 Y N -1.394 118.990 120.300 0.141 0.000 2.133 246 Y HA -0.228 4.320 4.550 -0.003 0.000 0.287 246 Y C 2.495 178.546 175.900 0.251 0.000 1.134 246 Y CA 2.139 60.356 58.100 0.195 0.000 1.133 246 Y CB -0.665 37.871 38.460 0.126 0.000 0.987 246 Y HN 0.640 nan 8.280 nan 0.000 0.502 247 Y N -2.231 118.235 120.300 0.277 0.000 2.420 247 Y HA 0.076 4.624 4.550 -0.003 0.000 0.292 247 Y C 1.996 177.942 175.900 0.076 0.000 1.119 247 Y CA 0.933 59.160 58.100 0.212 0.000 1.229 247 Y CB -0.623 38.045 38.460 0.346 0.000 1.026 247 Y HN -0.122 nan 8.280 nan 0.000 0.554 248 S N -0.429 114.903 115.700 -0.614 0.000 2.458 248 S HA 0.150 4.618 4.470 -0.003 0.000 0.223 248 S C 0.885 174.928 174.600 -0.929 0.000 1.019 248 S CA 0.827 58.511 58.200 -0.861 0.000 0.937 248 S CB -0.184 62.515 63.200 -0.836 0.000 0.788 248 S HN 0.490 nan 8.310 nan 0.000 0.511 249 F N -1.234 118.604 119.950 -0.187 0.000 2.463 249 F HA 0.367 4.893 4.527 -0.003 0.000 0.271 249 F C 1.540 177.306 175.800 -0.057 0.000 0.888 249 F CA -0.581 57.331 58.000 -0.146 0.000 1.149 249 F CB -0.582 38.331 39.000 -0.145 0.000 1.071 249 F HN 0.070 nan 8.300 nan 0.000 0.802 250 F N 1.226 121.187 119.950 0.018 0.000 2.046 250 F HA -0.205 4.321 4.527 -0.002 0.000 0.297 250 F C 2.301 178.108 175.800 0.012 0.000 1.123 250 F CA 1.543 59.548 58.000 0.009 0.000 1.199 250 F CB -0.728 38.273 39.000 0.002 0.000 0.972 250 F HN -0.042 nan 8.300 nan 0.000 0.474 251 L N 1.825 123.052 121.223 0.006 0.000 1.990 251 L HA -0.129 4.209 4.340 -0.003 0.000 0.213 251 L C -0.756 175.952 176.870 -0.271 0.000 1.072 251 L CA 2.325 57.053 54.840 -0.188 0.000 0.755 251 L CB -2.055 39.920 42.059 -0.140 0.000 0.889 251 L HN 0.064 nan 8.230 nan 0.000 0.432 252 P HA -0.139 nan 4.420 nan 0.000 0.217 252 P C 2.107 179.308 177.300 -0.164 0.000 1.151 252 P CA 1.745 64.724 63.100 -0.201 0.000 0.828 252 P CB -0.042 31.526 31.700 -0.220 0.000 0.788 253 I N -0.542 119.931 120.570 -0.162 0.000 2.202 253 I HA -0.175 3.994 4.170 -0.003 0.000 0.242 253 I C 2.534 178.563 176.117 -0.147 0.000 1.091 253 I CA 1.161 62.379 61.300 -0.136 0.000 1.368 253 I CB -0.933 37.002 38.000 -0.108 0.000 1.058 253 I HN -0.221 nan 8.210 nan 0.000 0.410 254 V N 0.141 119.904 119.914 -0.251 0.000 2.407 254 V HA -0.311 3.808 4.120 -0.003 0.000 0.248 254 V C 2.623 178.679 176.094 -0.062 0.000 1.055 254 V CA 1.703 63.901 62.300 -0.171 0.000 1.049 254 V CB -0.690 30.837 31.823 -0.493 0.000 0.662 254 V HN 0.578 nan 8.190 nan 0.000 0.455 255 C N 0.788 120.022 119.300 -0.110 0.000 2.413 255 C HA -0.119 4.339 4.460 -0.003 0.000 0.277 255 C C 2.988 177.991 174.990 0.023 0.000 1.228 255 C CA 1.132 60.128 59.018 -0.037 0.000 1.731 255 C CB -1.656 26.047 27.740 -0.062 0.000 2.042 255 C HN 0.677 nan 8.230 nan 0.000 0.468 256 G N -0.334 108.479 108.800 0.022 0.000 2.422 256 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.218 256 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.218 256 G C 1.604 176.592 174.900 0.147 0.000 1.146 256 G CA 0.843 46.010 45.100 0.112 0.000 0.769 256 G HN 0.518 nan 8.290 nan 0.000 0.547 257 M N -0.282 119.357 119.600 0.064 0.000 2.123 257 M HA 0.132 4.611 4.480 -0.003 0.000 0.263 257 M C 2.568 178.960 176.300 0.154 0.000 1.069 257 M CA 0.967 56.297 55.300 0.050 0.000 1.133 257 M CB -0.316 32.257 32.600 -0.045 0.000 1.356 257 M HN 0.131 nan 8.290 nan 0.000 0.415 258 L N -0.308 121.025 121.223 0.184 0.000 2.046 258 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 258 L C 2.429 179.384 176.870 0.142 0.000 1.077 258 L CA 0.693 55.629 54.840 0.160 0.000 0.747 258 L CB -0.578 41.536 42.059 0.092 0.000 0.896 258 L HN 0.278 nan 8.230 nan 0.000 0.432 259 L N -0.014 121.300 121.223 0.151 0.000 2.093 259 L HA -0.072 4.267 4.340 -0.003 0.000 0.208 259 L C 2.448 179.511 176.870 0.322 0.000 1.085 259 L CA 1.809 56.751 54.840 0.170 0.000 0.755 259 L CB -0.619 41.452 42.059 0.020 0.000 0.904 259 L HN 0.139 nan 8.230 nan 0.000 0.435 260 A N -1.282 121.725 122.820 0.312 0.000 2.206 260 A HA 0.366 4.685 4.320 -0.003 0.000 0.211 260 A C 1.664 179.276 177.584 0.046 0.000 1.158 260 A CA 0.726 52.817 52.037 0.091 0.000 0.761 260 A CB -0.756 18.189 19.000 -0.092 0.000 0.801 260 A HN 0.780 nan 8.150 nan 0.000 0.473 261 G N -0.971 107.884 108.800 0.092 0.000 2.134 261 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.209 261 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.209 261 G C 0.022 174.973 174.900 0.086 0.000 0.993 261 G CA -0.035 45.112 45.100 0.078 0.000 0.669 261 G HN 0.434 nan 8.290 nan 0.000 0.519 262 I N 1.749 122.384 120.570 0.108 0.000 2.517 262 I HA 0.419 4.588 4.170 -0.003 0.000 0.285 262 I C 1.304 177.573 176.117 0.255 0.000 1.106 262 I CA 0.019 61.394 61.300 0.125 0.000 1.402 262 I CB 1.115 39.112 38.000 -0.005 0.000 1.399 262 I HN 0.351 nan 8.210 nan 0.000 0.535 263 A N 6.093 129.032 122.820 0.198 0.000 2.524 263 A HA 0.150 4.469 4.320 -0.003 0.000 0.250 263 A C 1.396 179.130 177.584 0.250 0.000 1.078 263 A CA -0.215 51.927 52.037 0.175 0.000 0.761 263 A CB 0.386 19.454 19.000 0.113 0.000 1.012 263 A HN 0.863 nan 8.150 nan 0.000 0.500 264 V N 0.072 120.033 119.914 0.078 0.000 2.794 264 V HA -0.168 3.951 4.120 -0.003 0.000 0.260 264 V C 1.554 177.642 176.094 -0.010 0.000 1.103 264 V CA 2.722 64.944 62.300 -0.130 0.000 1.125 264 V CB -1.764 29.975 31.823 -0.140 0.000 0.702 264 V HN 0.875 nan 8.190 nan 0.000 0.494 265 D N -0.195 120.256 120.400 0.084 0.000 2.348 265 D HA 0.044 4.682 4.640 -0.003 0.000 0.211 265 D C 1.145 177.531 176.300 0.143 0.000 0.998 265 D CA 0.374 54.429 54.000 0.092 0.000 0.873 265 D CB -0.379 40.460 40.800 0.065 0.000 0.925 265 D HN 0.546 nan 8.370 nan 0.000 0.524 266 N N 0.239 119.069 118.700 0.217 0.000 2.454 266 N HA 0.180 4.918 4.740 -0.003 0.000 0.260 266 N C 1.540 177.171 175.510 0.201 0.000 1.218 266 N CA 0.539 53.702 53.050 0.188 0.000 0.904 266 N CB 1.247 39.831 38.487 0.163 0.000 1.065 266 N HN 0.373 nan 8.380 nan 0.000 0.462 267 L N 4.895 126.186 121.223 0.114 0.000 2.353 267 L HA -0.026 4.313 4.340 -0.003 0.000 0.220 267 L C 2.370 179.285 176.870 0.076 0.000 1.133 267 L CA 1.346 56.244 54.840 0.096 0.000 0.798 267 L CB -1.443 40.651 42.059 0.060 0.000 0.922 267 L HN 0.827 nan 8.230 nan 0.000 0.445 268 I N -1.999 118.583 120.570 0.019 0.000 2.361 268 I HA -0.287 3.881 4.170 -0.003 0.000 0.251 268 I C 2.596 178.675 176.117 -0.064 0.000 1.133 268 I CA 1.461 62.721 61.300 -0.067 0.000 1.413 268 I CB -0.005 37.897 38.000 -0.163 0.000 1.073 268 I HN 0.534 nan 8.210 nan 0.000 0.424 269 Y N 0.728 121.065 120.300 0.063 0.000 2.274 269 Y HA -0.286 4.263 4.550 -0.003 0.000 0.290 269 Y C 2.465 178.475 175.900 0.183 0.000 1.145 269 Y CA 1.598 59.770 58.100 0.121 0.000 1.203 269 Y CB -0.481 38.053 38.460 0.124 0.000 0.984 269 Y HN 0.101 nan 8.280 nan 0.000 0.533 270 K N 0.680 121.229 120.400 0.249 0.000 2.116 270 K HA -0.071 4.248 4.320 -0.003 0.000 0.203 270 K C 1.768 178.426 176.600 0.097 0.000 1.052 270 K CA 1.281 57.661 56.287 0.155 0.000 0.952 270 K CB -0.079 32.483 32.500 0.103 0.000 0.729 270 K HN 0.119 nan 8.250 nan 0.000 0.446 271 K N -0.216 120.226 120.400 0.069 0.000 2.057 271 K HA -0.076 4.243 4.320 -0.003 0.000 0.207 271 K C 2.015 178.631 176.600 0.027 0.000 1.049 271 K CA 1.555 57.857 56.287 0.024 0.000 0.931 271 K CB -0.187 32.312 32.500 -0.000 0.000 0.714 271 K HN -0.020 nan 8.250 nan 0.000 0.440 272 I N 1.277 121.887 120.570 0.067 0.000 2.226 272 I HA -0.211 3.958 4.170 -0.003 0.000 0.245 272 I C 2.409 178.650 176.117 0.207 0.000 1.100 272 I CA 1.390 62.752 61.300 0.103 0.000 1.374 272 I CB -0.715 37.336 38.000 0.086 0.000 1.057 272 I HN 0.375 nan 8.210 nan 0.000 0.413 273 E N 0.247 120.604 120.200 0.263 0.000 2.058 273 E HA -0.300 4.048 4.350 -0.003 0.000 0.194 273 E C 1.890 178.425 176.600 -0.108 0.000 0.997 273 E CA 1.856 58.257 56.400 0.001 0.000 0.801 273 E CB -0.149 29.439 29.700 -0.186 0.000 0.746 273 E HN 0.595 nan 8.360 nan 0.000 0.450 274 D N 0.206 120.573 120.400 -0.055 0.000 2.117 274 D HA -0.141 4.498 4.640 -0.003 0.000 0.198 274 D C 2.012 178.255 176.300 -0.096 0.000 0.982 274 D CA 0.874 54.829 54.000 -0.076 0.000 0.828 274 D CB -0.206 40.568 40.800 -0.044 0.000 0.967 274 D HN 0.289 nan 8.370 nan 0.000 0.464 275 I N 0.842 121.363 120.570 -0.081 0.000 2.226 275 I HA -0.237 3.932 4.170 -0.003 0.000 0.245 275 I C 2.316 178.328 176.117 -0.175 0.000 1.100 275 I CA 0.822 62.048 61.300 -0.124 0.000 1.374 275 I CB -0.160 37.776 38.000 -0.106 0.000 1.057 275 I HN -0.125 nan 8.210 nan 0.000 0.413 276 S N 0.451 116.083 115.700 -0.113 0.000 2.383 276 S HA -0.174 4.295 4.470 -0.003 0.000 0.229 276 S C 1.997 176.455 174.600 -0.236 0.000 1.030 276 S CA 1.307 59.438 58.200 -0.114 0.000 1.002 276 S CB -0.180 63.057 63.200 0.061 0.000 0.829 276 S HN 0.311 nan 8.310 nan 0.000 0.467 277 M N 0.931 120.386 119.600 -0.242 0.000 2.099 277 M HA 0.079 4.558 4.480 -0.003 0.000 0.262 277 M C 2.114 178.325 176.300 -0.149 0.000 1.067 277 M CA 1.227 56.396 55.300 -0.219 0.000 1.124 277 M CB -1.599 30.886 32.600 -0.193 0.000 1.353 277 M HN 0.275 nan 8.290 nan 0.000 0.410 278 L N -0.668 120.463 121.223 -0.154 0.000 2.046 278 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 278 L C 2.593 179.360 176.870 -0.172 0.000 1.077 278 L CA 1.246 56.009 54.840 -0.129 0.000 0.747 278 L CB -0.460 41.502 42.059 -0.162 0.000 0.896 278 L HN 0.319 nan 8.230 nan 0.000 0.432 279 M N -0.993 118.381 119.600 -0.377 0.000 2.200 279 M HA -0.098 4.381 4.480 -0.003 0.000 0.265 279 M C 2.202 178.115 176.300 -0.645 0.000 1.066 279 M CA 1.718 56.610 55.300 -0.679 0.000 1.127 279 M CB -0.628 31.235 32.600 -1.230 0.000 1.379 279 M HN 0.316 nan 8.290 nan 0.000 0.420 280 G N -0.403 108.145 108.800 -0.420 0.000 2.403 280 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.216 280 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.216 280 G C 1.363 176.372 174.900 0.182 0.000 1.154 280 G CA 0.521 45.653 45.100 0.053 0.000 0.784 280 G HN 0.487 nan 8.290 nan 0.000 0.538 281 E N -0.445 119.825 120.200 0.116 0.000 2.047 281 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 281 E C 2.025 178.809 176.600 0.305 0.000 0.987 281 E CA 0.836 57.348 56.400 0.186 0.000 0.799 281 E CB -0.299 29.505 29.700 0.173 0.000 0.752 281 E HN 0.521 nan 8.360 nan 0.000 0.449 282 Y N 0.012 120.433 120.300 0.202 0.000 2.128 282 Y HA -0.283 4.265 4.550 -0.002 0.000 0.284 282 Y C 2.058 178.215 175.900 0.428 0.000 1.154 282 Y CA 2.056 60.344 58.100 0.314 0.000 1.149 282 Y CB -0.417 38.109 38.460 0.110 0.000 0.976 282 Y HN 0.136 nan 8.280 nan 0.000 0.505 283 F N 1.041 121.171 119.950 0.300 0.000 2.146 283 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 283 F C 2.420 178.361 175.800 0.235 0.000 1.096 283 F CA 1.974 60.186 58.000 0.352 0.000 1.275 283 F CB -0.720 38.598 39.000 0.530 0.000 1.008 283 F HN 0.163 nan 8.300 nan 0.000 0.480 284 Q N 0.656 120.578 119.800 0.203 0.000 2.119 284 Q HA -0.098 4.241 4.340 -0.003 0.000 0.201 284 Q C 2.102 178.134 176.000 0.055 0.000 0.972 284 Q CA 1.899 57.744 55.803 0.070 0.000 0.847 284 Q CB -0.522 28.284 28.738 0.113 0.000 0.903 284 Q HN 0.575 nan 8.270 nan 0.000 0.433 285 I N -0.008 120.609 120.570 0.079 0.000 2.226 285 I HA -0.305 3.864 4.170 -0.003 0.000 0.245 285 I C 2.504 178.504 176.117 -0.195 0.000 1.100 285 I CA 1.546 62.801 61.300 -0.075 0.000 1.374 285 I CB -0.502 37.205 38.000 -0.489 0.000 1.057 285 I HN 0.428 nan 8.210 nan 0.000 0.413 286 H N 0.683 119.559 119.070 -0.324 0.000 2.387 286 H HA -0.238 4.317 4.556 -0.002 0.000 0.299 286 H C 1.743 176.782 175.328 -0.481 0.000 1.090 286 H CA 2.316 57.980 56.048 -0.639 0.000 1.332 286 H CB 0.001 29.194 29.762 -0.948 0.000 1.386 286 H HN 0.398 nan 8.280 nan 0.000 0.516 287 D N -0.048 120.079 120.400 -0.455 0.000 2.097 287 D HA -0.138 4.500 4.640 -0.003 0.000 0.197 287 D C 1.655 177.800 176.300 -0.258 0.000 0.984 287 D CA 1.525 55.289 54.000 -0.393 0.000 0.826 287 D CB -0.112 40.500 40.800 -0.313 0.000 0.973 287 D HN 0.305 nan 8.370 nan 0.000 0.460 288 D N -1.005 119.317 120.400 -0.130 0.000 2.144 288 D HA -0.185 4.454 4.640 -0.003 0.000 0.199 288 D C 1.632 177.868 176.300 -0.107 0.000 0.984 288 D CA 0.733 54.711 54.000 -0.038 0.000 0.834 288 D CB -0.509 40.364 40.800 0.122 0.000 0.955 288 D HN 0.419 nan 8.370 nan 0.000 0.465 289 Y N 1.210 121.316 120.300 -0.322 0.000 2.145 289 Y HA -0.138 4.410 4.550 -0.003 0.000 0.286 289 Y C 2.070 177.811 175.900 -0.265 0.000 1.145 289 Y CA 1.377 59.281 58.100 -0.327 0.000 1.148 289 Y CB -0.392 37.540 38.460 -0.880 0.000 0.981 289 Y HN -0.087 nan 8.280 nan 0.000 0.507 290 L N 0.211 121.177 121.223 -0.428 0.000 2.131 290 L HA -0.207 4.132 4.340 -0.003 0.000 0.210 290 L C 2.050 178.733 176.870 -0.311 0.000 1.092 290 L CA 1.826 56.426 54.840 -0.400 0.000 0.759 290 L CB -0.632 41.187 42.059 -0.399 0.000 0.903 290 L HN 0.317 nan 8.230 nan 0.000 0.435 291 D N -0.342 119.900 120.400 -0.264 0.000 2.178 291 D HA -0.206 4.433 4.640 -0.003 0.000 0.201 291 D C 2.053 178.205 176.300 -0.248 0.000 0.980 291 D CA 1.009 54.894 54.000 -0.193 0.000 0.842 291 D CB 0.285 41.012 40.800 -0.122 0.000 0.948 291 D HN 0.106 nan 8.370 nan 0.000 0.472 292 I N -1.542 118.779 120.570 -0.415 0.000 3.790 292 I HA 0.202 4.370 4.170 -0.003 0.000 0.305 292 I C 0.531 176.160 176.117 -0.814 0.000 1.253 292 I CA 0.179 61.123 61.300 -0.593 0.000 1.355 292 I CB -0.429 37.214 38.000 -0.594 0.000 1.137 292 I HN 0.105 nan 8.210 nan 0.000 0.435 293 F N 0.926 120.630 119.950 -0.409 0.000 2.706 293 F HA 0.596 5.122 4.527 -0.003 0.000 0.308 293 F C 1.573 177.181 175.800 -0.321 0.000 1.095 293 F CA -0.058 57.688 58.000 -0.423 0.000 1.244 293 F CB -0.616 37.945 39.000 -0.732 0.000 1.063 293 F HN 0.172 nan 8.300 nan 0.000 0.582 294 G N -0.125 108.567 108.800 -0.180 0.000 2.562 294 G HA2 0.277 4.236 3.960 -0.003 0.000 0.275 294 G HA3 0.277 4.236 3.960 -0.003 0.000 0.275 294 G C -1.346 173.524 174.900 -0.049 0.000 1.196 294 G CA -0.206 44.837 45.100 -0.095 0.000 0.908 294 G HN 0.063 nan 8.290 nan 0.000 0.524 295 D N -1.461 118.930 120.400 -0.015 0.000 2.280 295 D HA 0.277 4.916 4.640 -0.003 0.000 0.236 295 D C 1.642 177.937 176.300 -0.008 0.000 1.082 295 D CA -0.023 53.975 54.000 -0.004 0.000 0.834 295 D CB 1.486 42.296 40.800 0.016 0.000 1.100 295 D HN 0.201 nan 8.370 nan 0.000 0.486 296 S N 1.927 117.620 115.700 -0.013 0.000 2.440 296 S HA -0.184 4.285 4.470 -0.003 0.000 0.238 296 S C 1.468 176.067 174.600 -0.002 0.000 1.010 296 S CA 1.354 59.549 58.200 -0.009 0.000 0.972 296 S CB -0.447 62.748 63.200 -0.008 0.000 0.774 296 S HN 0.520 nan 8.310 nan 0.000 0.501 297 T N 1.652 116.207 114.554 0.001 0.000 2.942 297 T HA 0.097 4.446 4.350 -0.003 0.000 0.265 297 T C 1.711 176.417 174.700 0.010 0.000 1.062 297 T CA 1.089 63.190 62.100 0.002 0.000 1.139 297 T CB -0.107 68.763 68.868 0.004 0.000 0.883 297 T HN 0.519 nan 8.240 nan 0.000 0.468 298 K N 0.934 121.344 120.400 0.017 0.000 2.128 298 K HA 0.000 4.319 4.320 -0.003 0.000 0.202 298 K C 2.802 179.422 176.600 0.033 0.000 1.050 298 K CA 1.444 57.749 56.287 0.030 0.000 0.966 298 K CB -0.187 32.337 32.500 0.040 0.000 0.759 298 K HN 0.411 nan 8.250 nan 0.000 0.454 299 T N -2.270 112.296 114.554 0.019 0.000 2.951 299 T HA 0.035 4.384 4.350 -0.003 0.000 0.268 299 T C 1.585 176.298 174.700 0.023 0.000 1.073 299 T CA 0.984 63.094 62.100 0.016 0.000 1.134 299 T CB -0.096 68.763 68.868 -0.016 0.000 0.884 299 T HN 0.370 nan 8.240 nan 0.000 0.479 300 G N 1.992 110.801 108.800 0.015 0.000 2.159 300 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.256 300 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.256 300 G C -0.071 174.841 174.900 0.021 0.000 0.977 300 G CA 0.491 45.599 45.100 0.013 0.000 0.652 300 G HN 1.020 nan 8.290 nan 0.000 0.531 301 K N -1.146 119.266 120.400 0.020 0.000 2.532 301 K HA 0.756 5.074 4.320 -0.003 0.000 0.265 301 K C -0.879 175.730 176.600 0.015 0.000 0.948 301 K CA -1.132 55.173 56.287 0.031 0.000 0.842 301 K CB 2.458 34.982 32.500 0.040 0.000 1.392 301 K HN 0.205 nan 8.250 nan 0.000 0.436 302 V N 1.490 121.420 119.914 0.027 0.000 2.407 302 V HA 0.353 4.471 4.120 -0.003 0.000 0.278 302 V C 0.753 176.845 176.094 -0.002 0.000 1.037 302 V CA -0.416 61.891 62.300 0.012 0.000 0.900 302 V CB 1.209 33.049 31.823 0.028 0.000 0.983 302 V HN 0.908 nan 8.190 nan 0.000 0.459 303 G N 3.052 111.834 108.800 -0.031 0.000 2.380 303 G HA2 0.372 4.331 3.960 -0.003 0.000 0.242 303 G HA3 0.372 4.331 3.960 -0.003 0.000 0.242 303 G C 0.626 175.502 174.900 -0.040 0.000 1.298 303 G CA 0.446 45.516 45.100 -0.051 0.000 0.878 303 G HN 1.116 nan 8.290 nan 0.000 0.542 304 S N -0.327 115.351 115.700 -0.036 0.000 2.800 304 S HA 0.067 4.536 4.470 -0.003 0.000 0.266 304 S C 0.704 175.278 174.600 -0.043 0.000 1.029 304 S CA 0.021 58.201 58.200 -0.034 0.000 1.302 304 S CB 0.515 63.712 63.200 -0.005 0.000 1.212 304 S HN 0.411 nan 8.310 nan 0.000 0.683 305 D N 2.578 122.960 120.400 -0.030 0.000 2.218 305 D HA 0.057 4.696 4.640 -0.003 0.000 0.204 305 D C 1.645 177.900 176.300 -0.076 0.000 0.976 305 D CA 0.965 54.968 54.000 0.006 0.000 0.853 305 D CB -0.173 40.670 40.800 0.070 0.000 0.939 305 D HN 0.481 nan 8.370 nan 0.000 0.481 306 I N 0.531 120.982 120.570 -0.198 0.000 2.193 306 I HA -0.270 3.899 4.170 -0.003 0.000 0.240 306 I C 2.260 178.066 176.117 -0.518 0.000 1.084 306 I CA 1.012 61.983 61.300 -0.548 0.000 1.365 306 I CB -0.158 37.615 38.000 -0.378 0.000 1.064 306 I HN -0.124 nan 8.210 nan 0.000 0.410 307 Q N 0.677 120.322 119.800 -0.259 0.000 2.124 307 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 307 Q C 1.451 177.383 176.000 -0.114 0.000 0.977 307 Q CA 1.253 56.957 55.803 -0.165 0.000 0.850 307 Q CB -0.212 28.467 28.738 -0.098 0.000 0.901 307 Q HN 0.383 nan 8.270 nan 0.000 0.429 308 N N 0.628 119.281 118.700 -0.079 0.000 2.383 308 N HA -0.006 4.733 4.740 -0.003 0.000 0.192 308 N C -0.562 174.971 175.510 0.038 0.000 1.141 308 N CA 0.152 53.192 53.050 -0.017 0.000 0.851 308 N CB 0.090 38.577 38.487 -0.001 0.000 0.976 308 N HN 0.210 nan 8.380 nan 0.000 0.465 309 N N 0.882 119.605 118.700 0.038 0.000 2.714 309 N HA -0.183 4.556 4.740 -0.003 0.000 0.253 309 N C -1.173 174.611 175.510 0.457 0.000 1.024 309 N CA 0.563 53.783 53.050 0.283 0.000 0.726 309 N CB -0.526 38.110 38.487 0.247 0.000 0.908 309 N HN 0.029 nan 8.380 nan 0.000 0.542 310 K N 0.508 121.144 120.400 0.393 0.000 2.144 310 K HA 0.311 4.629 4.320 -0.003 0.000 0.270 310 K C 0.096 176.899 176.600 0.339 0.000 1.005 310 K CA -0.834 55.613 56.287 0.267 0.000 0.932 310 K CB 0.950 33.554 32.500 0.172 0.000 1.021 310 K HN 0.277 nan 8.250 nan 0.000 0.462 311 L N 3.120 124.360 121.223 0.030 0.000 2.334 311 L HA 0.128 4.466 4.340 -0.003 0.000 0.286 311 L C -0.081 176.918 176.870 0.215 0.000 1.108 311 L CA 0.303 55.145 54.840 0.004 0.000 0.875 311 L CB -0.313 41.545 42.059 -0.336 0.000 1.246 311 L HN 0.701 nan 8.230 nan 0.000 0.439 312 T N -0.215 114.457 114.554 0.197 0.000 2.952 312 T HA 0.190 4.539 4.350 -0.003 0.000 0.286 312 T C 0.628 175.272 174.700 -0.094 0.000 1.024 312 T CA -0.560 61.667 62.100 0.210 0.000 1.029 312 T CB 0.771 69.765 68.868 0.210 0.000 1.094 312 T HN 0.679 nan 8.240 nan 0.000 0.515 313 W N 1.640 122.702 121.300 -0.396 0.000 2.335 313 W HA 0.068 4.727 4.660 -0.001 0.000 0.311 313 W C -1.446 174.947 176.519 -0.210 0.000 1.213 313 W CA 1.364 58.426 57.345 -0.471 0.000 1.274 313 W CB -1.298 27.946 29.460 -0.361 0.000 1.148 313 W HN 0.629 nan 8.180 nan 0.000 0.498 314 P HA -0.221 nan 4.420 nan 0.000 0.216 314 P C 1.751 178.829 177.300 -0.370 0.000 1.150 314 P CA 1.670 64.579 63.100 -0.319 0.000 0.837 314 P CB -0.355 30.978 31.700 -0.611 0.000 0.786 315 L N -0.681 120.465 121.223 -0.129 0.000 2.017 315 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 315 L C 2.149 178.896 176.870 -0.204 0.000 1.073 315 L CA 1.866 56.685 54.840 -0.036 0.000 0.745 315 L CB -1.168 40.822 42.059 -0.114 0.000 0.894 315 L HN -0.138 nan 8.230 nan 0.000 0.432 316 I N -0.643 119.676 120.570 -0.419 0.000 2.202 316 I HA -0.242 3.927 4.170 -0.003 0.000 0.242 316 I C 2.463 178.213 176.117 -0.612 0.000 1.091 316 I CA 1.221 62.139 61.300 -0.638 0.000 1.368 316 I CB -0.490 36.856 38.000 -1.091 0.000 1.058 316 I HN 0.200 nan 8.210 nan 0.000 0.410 317 K N 1.096 121.089 120.400 -0.678 0.000 2.063 317 K HA -0.148 4.171 4.320 -0.003 0.000 0.208 317 K C 2.032 178.402 176.600 -0.384 0.000 1.048 317 K CA 2.055 57.995 56.287 -0.578 0.000 0.928 317 K CB -0.771 31.128 32.500 -1.003 0.000 0.713 317 K HN 0.232 nan 8.250 nan 0.000 0.442 318 T N 0.221 114.611 114.554 -0.274 0.000 2.708 318 T HA -0.087 4.261 4.350 -0.003 0.000 0.266 318 T C 1.578 176.100 174.700 -0.297 0.000 1.037 318 T CA 1.383 63.356 62.100 -0.213 0.000 1.146 318 T CB -0.467 68.444 68.868 0.070 0.000 0.865 318 T HN 0.148 nan 8.240 nan 0.000 0.435 319 F N 1.619 121.371 119.950 -0.329 0.000 2.202 319 F HA -0.067 4.459 4.527 -0.002 0.000 0.301 319 F C 2.505 178.132 175.800 -0.288 0.000 1.082 319 F CA 1.222 59.039 58.000 -0.305 0.000 1.313 319 F CB -0.133 38.693 39.000 -0.291 0.000 1.024 319 F HN 0.199 nan 8.300 nan 0.000 0.495 320 E N -0.108 119.997 120.200 -0.158 0.000 2.150 320 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 320 E C 1.975 178.474 176.600 -0.168 0.000 0.985 320 E CA 1.076 57.387 56.400 -0.148 0.000 0.814 320 E CB -0.038 29.579 29.700 -0.139 0.000 0.752 320 E HN 0.426 nan 8.360 nan 0.000 0.466 321 L N 0.426 121.499 121.223 -0.250 0.000 2.515 321 L HA 0.155 4.493 4.340 -0.003 0.000 0.223 321 L C 1.526 178.219 176.870 -0.294 0.000 1.079 321 L CA -0.247 54.470 54.840 -0.204 0.000 0.857 321 L CB 0.218 42.180 42.059 -0.163 0.000 1.050 321 L HN 0.234 nan 8.230 nan 0.000 0.476 322 C N -0.064 118.862 119.300 -0.623 0.000 2.500 322 C HA 0.560 5.018 4.460 -0.003 0.000 0.367 322 C C 1.374 176.177 174.990 -0.312 0.000 1.283 322 C CA -1.282 57.287 59.018 -0.749 0.000 2.456 322 C CB 0.735 27.837 27.740 -1.064 0.000 2.457 322 C HN 0.409 nan 8.230 nan 0.000 0.632 323 S N 0.646 116.273 115.700 -0.121 0.000 2.603 323 S HA 0.205 4.674 4.470 -0.003 0.000 0.268 323 S C 0.749 175.255 174.600 -0.157 0.000 1.317 323 S CA 0.210 58.364 58.200 -0.077 0.000 1.012 323 S CB 0.800 64.010 63.200 0.016 0.000 0.926 323 S HN 0.871 nan 8.310 nan 0.000 0.539 324 E N 1.668 121.791 120.200 -0.129 0.000 2.085 324 E HA -0.015 4.334 4.350 -0.003 0.000 0.194 324 E C -0.887 175.641 176.600 -0.119 0.000 0.994 324 E CA 1.620 57.937 56.400 -0.139 0.000 0.801 324 E CB -1.588 28.058 29.700 -0.090 0.000 0.743 324 E HN 0.656 nan 8.360 nan 0.000 0.453 325 P HA -0.063 nan 4.420 nan 0.000 0.220 325 P C 0.386 177.649 177.300 -0.061 0.000 1.148 325 P CA 1.215 64.283 63.100 -0.054 0.000 0.803 325 P CB 0.096 31.780 31.700 -0.027 0.000 0.782 326 D N -0.792 119.562 120.400 -0.076 0.000 2.234 326 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 326 D C 1.775 177.969 176.300 -0.177 0.000 0.962 326 D CA 0.879 54.833 54.000 -0.077 0.000 0.855 326 D CB -0.278 40.518 40.800 -0.006 0.000 0.951 326 D HN 0.172 nan 8.370 nan 0.000 0.500 327 K N 0.087 120.305 120.400 -0.303 0.000 2.057 327 K HA -0.044 4.275 4.320 -0.003 0.000 0.207 327 K C 2.072 178.595 176.600 -0.130 0.000 1.049 327 K CA 0.657 56.683 56.287 -0.435 0.000 0.931 327 K CB -0.005 32.128 32.500 -0.611 0.000 0.714 327 K HN 0.157 nan 8.250 nan 0.000 0.440 328 I N 1.186 121.702 120.570 -0.091 0.000 2.315 328 I HA -0.253 3.916 4.170 -0.003 0.000 0.248 328 I C 2.305 178.410 176.117 -0.020 0.000 1.117 328 I CA 1.219 62.497 61.300 -0.037 0.000 1.404 328 I CB -0.096 37.882 38.000 -0.038 0.000 1.071 328 I HN 0.064 nan 8.210 nan 0.000 0.419 329 K N 0.737 121.121 120.400 -0.027 0.000 2.057 329 K HA -0.141 4.177 4.320 -0.003 0.000 0.207 329 K C 2.124 178.729 176.600 0.008 0.000 1.049 329 K CA 1.496 57.776 56.287 -0.011 0.000 0.931 329 K CB -0.141 32.353 32.500 -0.010 0.000 0.714 329 K HN 0.270 nan 8.250 nan 0.000 0.440 330 I N 0.329 120.910 120.570 0.018 0.000 2.202 330 I HA -0.273 3.896 4.170 -0.003 0.000 0.242 330 I C 2.173 178.335 176.117 0.075 0.000 1.091 330 I CA 0.915 62.257 61.300 0.070 0.000 1.368 330 I CB -0.256 37.815 38.000 0.118 0.000 1.058 330 I HN -0.081 nan 8.210 nan 0.000 0.410 331 V N 0.946 120.890 119.914 0.050 0.000 2.332 331 V HA -0.342 3.777 4.120 -0.003 0.000 0.248 331 V C 2.520 178.618 176.094 0.007 0.000 1.055 331 V CA 1.992 64.296 62.300 0.006 0.000 1.038 331 V CB -0.730 31.096 31.823 0.004 0.000 0.651 331 V HN 0.414 nan 8.190 nan 0.000 0.450 332 K N -0.295 120.111 120.400 0.010 0.000 2.103 332 K HA -0.109 4.210 4.320 -0.003 0.000 0.204 332 K C 1.693 178.297 176.600 0.007 0.000 1.052 332 K CA 1.363 57.652 56.287 0.002 0.000 0.945 332 K CB -0.030 32.468 32.500 -0.004 0.000 0.722 332 K HN 0.500 nan 8.250 nan 0.000 0.443 333 N N -0.913 117.801 118.700 0.022 0.000 2.250 333 N HA -0.045 4.694 4.740 -0.003 0.000 0.190 333 N C -0.417 175.103 175.510 0.018 0.000 1.116 333 N CA -0.010 53.045 53.050 0.008 0.000 0.881 333 N CB 0.494 38.976 38.487 -0.007 0.000 1.006 333 N HN 0.067 nan 8.380 nan 0.000 0.491 334 Y N 1.238 121.501 120.300 -0.062 0.000 2.309 334 Y HA 0.338 4.886 4.550 -0.003 0.000 0.327 334 Y C 1.335 177.204 175.900 -0.052 0.000 1.172 334 Y CA 0.714 58.778 58.100 -0.060 0.000 1.280 334 Y CB 0.909 39.328 38.460 -0.069 0.000 1.234 334 Y HN 0.295 nan 8.280 nan 0.000 0.512 335 G N 3.528 112.179 108.800 -0.247 0.000 2.182 335 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.248 335 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.248 335 G C -0.444 174.408 174.900 -0.079 0.000 1.042 335 G CA -0.064 44.975 45.100 -0.102 0.000 0.775 335 G HN 0.530 nan 8.290 nan 0.000 0.501 336 K N 0.227 120.558 120.400 -0.116 0.000 2.463 336 K HA 0.272 4.591 4.320 -0.003 0.000 0.255 336 K C -0.253 176.295 176.600 -0.086 0.000 0.942 336 K CA -0.889 55.352 56.287 -0.077 0.000 0.814 336 K CB 0.993 33.457 32.500 -0.059 0.000 1.122 336 K HN 0.090 nan 8.250 nan 0.000 0.425 337 N N 4.167 122.830 118.700 -0.062 0.000 2.819 337 N HA -0.017 4.721 4.740 -0.003 0.000 0.284 337 N C -1.298 174.185 175.510 -0.045 0.000 1.196 337 N CA 0.395 53.413 53.050 -0.053 0.000 1.114 337 N CB -0.088 38.378 38.487 -0.035 0.000 1.437 337 N HN 0.623 nan 8.380 nan 0.000 0.518 338 N N 3.483 122.151 118.700 -0.054 0.000 2.537 338 N HA 0.017 4.755 4.740 -0.003 0.000 0.281 338 N C 0.585 176.065 175.510 -0.050 0.000 1.097 338 N CA -0.430 52.594 53.050 -0.044 0.000 0.964 338 N CB 1.149 39.612 38.487 -0.040 0.000 1.588 338 N HN 0.143 nan 8.380 nan 0.000 0.511 339 L N 4.468 125.666 121.223 -0.041 0.000 1.990 339 L HA -0.148 4.191 4.340 -0.003 0.000 0.213 339 L C 2.420 179.265 176.870 -0.043 0.000 1.072 339 L CA 2.776 57.591 54.840 -0.041 0.000 0.755 339 L CB -0.306 41.735 42.059 -0.030 0.000 0.889 339 L HN 0.802 nan 8.230 nan 0.000 0.432 340 A N -1.577 121.222 122.820 -0.036 0.000 1.908 340 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 340 A C 2.353 179.912 177.584 -0.042 0.000 1.181 340 A CA 1.932 53.949 52.037 -0.033 0.000 0.627 340 A CB -1.464 17.521 19.000 -0.026 0.000 0.818 340 A HN 0.662 nan 8.150 nan 0.000 0.445 341 C N -1.257 118.014 119.300 -0.048 0.000 2.446 341 C HA -0.049 4.409 4.460 -0.003 0.000 0.277 341 C C 2.862 177.802 174.990 -0.083 0.000 1.275 341 C CA 1.164 60.147 59.018 -0.057 0.000 1.727 341 C CB -1.152 26.553 27.740 -0.058 0.000 2.010 341 C HN 0.663 nan 8.230 nan 0.000 0.486 342 V N 0.257 120.112 119.914 -0.098 0.000 2.667 342 V HA -0.078 4.041 4.120 -0.003 0.000 0.252 342 V C 2.162 178.188 176.094 -0.113 0.000 1.065 342 V CA 1.837 64.060 62.300 -0.128 0.000 1.083 342 V CB -0.697 31.047 31.823 -0.132 0.000 0.692 342 V HN 0.533 nan 8.190 nan 0.000 0.468 343 K N 0.107 120.460 120.400 -0.078 0.000 2.097 343 K HA -0.032 4.287 4.320 -0.003 0.000 0.205 343 K C 2.141 178.703 176.600 -0.063 0.000 1.050 343 K CA 1.562 57.813 56.287 -0.060 0.000 0.938 343 K CB -0.304 32.173 32.500 -0.039 0.000 0.718 343 K HN 0.499 nan 8.250 nan 0.000 0.442 344 V N 1.550 121.426 119.914 -0.063 0.000 2.255 344 V HA -0.273 3.846 4.120 -0.003 0.000 0.247 344 V C 2.147 178.184 176.094 -0.095 0.000 1.051 344 V CA 1.759 64.025 62.300 -0.055 0.000 1.018 344 V CB -0.358 31.442 31.823 -0.039 0.000 0.641 344 V HN 0.220 nan 8.190 nan 0.000 0.445 345 I N 0.340 120.816 120.570 -0.157 0.000 2.226 345 I HA -0.239 3.930 4.170 -0.003 0.000 0.245 345 I C 2.248 178.046 176.117 -0.531 0.000 1.100 345 I CA 1.987 63.087 61.300 -0.333 0.000 1.374 345 I CB -0.449 37.381 38.000 -0.284 0.000 1.057 345 I HN 0.364 nan 8.210 nan 0.000 0.413 346 D N -0.162 120.057 120.400 -0.302 0.000 2.104 346 D HA -0.196 4.443 4.640 -0.003 0.000 0.194 346 D C 2.319 178.617 176.300 -0.002 0.000 0.994 346 D CA 1.574 55.488 54.000 -0.143 0.000 0.830 346 D CB 0.049 40.803 40.800 -0.076 0.000 0.959 346 D HN 0.119 nan 8.370 nan 0.000 0.452 347 S N -0.962 114.729 115.700 -0.015 0.000 2.368 347 S HA -0.055 4.413 4.470 -0.003 0.000 0.225 347 S C 1.964 176.613 174.600 0.081 0.000 1.030 347 S CA 0.567 58.790 58.200 0.037 0.000 0.999 347 S CB -0.233 62.973 63.200 0.011 0.000 0.844 347 S HN 0.295 nan 8.310 nan 0.000 0.459 348 L N -0.136 121.121 121.223 0.057 0.000 2.141 348 L HA -0.095 4.243 4.340 -0.003 0.000 0.209 348 L C 2.037 179.142 176.870 0.393 0.000 1.094 348 L CA 0.983 55.939 54.840 0.193 0.000 0.763 348 L CB -0.483 41.646 42.059 0.117 0.000 0.908 348 L HN 0.346 nan 8.230 nan 0.000 0.437 349 Y N -0.435 120.004 120.300 0.231 0.000 2.373 349 Y HA -0.186 4.363 4.550 -0.002 0.000 0.293 349 Y C 2.808 178.909 175.900 0.334 0.000 1.129 349 Y CA 0.904 59.185 58.100 0.301 0.000 1.226 349 Y CB -0.919 37.710 38.460 0.281 0.000 1.000 349 Y HN 0.133 nan 8.280 nan 0.000 0.549 350 E N 0.057 120.493 120.200 0.394 0.000 2.051 350 E HA -0.189 4.159 4.350 -0.003 0.000 0.189 350 E C 2.215 178.910 176.600 0.159 0.000 0.979 350 E CA 1.219 57.774 56.400 0.258 0.000 0.803 350 E CB -0.286 29.524 29.700 0.184 0.000 0.761 350 E HN 0.675 nan 8.360 nan 0.000 0.451 351 Q N -1.385 118.474 119.800 0.099 0.000 2.061 351 Q HA -0.167 4.171 4.340 -0.003 0.000 0.204 351 Q C 1.352 177.228 176.000 -0.207 0.000 0.984 351 Q CA 2.018 57.762 55.803 -0.099 0.000 0.846 351 Q CB -0.203 28.415 28.738 -0.200 0.000 0.902 351 Q HN 0.648 nan 8.270 nan 0.000 0.421 352 Y N -0.079 120.314 120.300 0.155 0.000 2.495 352 Y HA 0.184 4.732 4.550 -0.004 0.000 0.293 352 Y C 0.868 176.917 175.900 0.250 0.000 1.186 352 Y CA 0.521 58.713 58.100 0.153 0.000 1.266 352 Y CB 0.100 38.612 38.460 0.087 0.000 1.101 352 Y HN 0.110 nan 8.280 nan 0.000 0.517 353 K N -0.376 120.212 120.400 0.313 0.000 3.156 353 K HA -0.266 4.053 4.320 -0.003 0.000 0.266 353 K C 1.039 177.911 176.600 0.453 0.000 0.966 353 K CA 1.061 57.522 56.287 0.290 0.000 0.719 353 K CB -3.116 29.497 32.500 0.188 0.000 1.333 353 K HN 0.397 nan 8.250 nan 0.000 0.468 354 I N 0.091 120.924 120.570 0.438 0.000 2.264 354 I HA -0.256 3.913 4.170 -0.003 0.000 0.248 354 I C 2.752 179.120 176.117 0.419 0.000 1.111 354 I CA 2.102 63.677 61.300 0.458 0.000 1.382 354 I CB -0.751 37.469 38.000 0.366 0.000 1.060 354 I HN 0.809 nan 8.210 nan 0.000 0.418 355 R N 0.621 121.164 120.500 0.073 0.000 2.091 355 R HA -0.214 4.125 4.340 -0.003 0.000 0.238 355 R C 2.670 179.051 176.300 0.135 0.000 1.136 355 R CA 2.178 58.256 56.100 -0.037 0.000 0.959 355 R CB -0.424 29.671 30.300 -0.342 0.000 0.856 355 R HN 0.638 nan 8.270 nan 0.000 0.437 356 K N 0.254 120.707 120.400 0.089 0.000 2.025 356 K HA -0.162 4.157 4.320 -0.003 0.000 0.207 356 K C 1.767 178.363 176.600 -0.007 0.000 1.049 356 K CA 1.907 58.189 56.287 -0.008 0.000 0.933 356 K CB -1.121 31.320 32.500 -0.099 0.000 0.714 356 K HN 0.455 nan 8.250 nan 0.000 0.438 357 H N -1.742 117.461 119.070 0.222 0.000 2.421 357 H HA -0.025 4.530 4.556 -0.002 0.000 0.298 357 H C 2.043 177.618 175.328 0.411 0.000 1.087 357 H CA 1.908 58.151 56.048 0.324 0.000 1.330 357 H CB -0.252 29.735 29.762 0.375 0.000 1.388 357 H HN 0.632 nan 8.280 nan 0.000 0.526 358 Y N 1.755 122.297 120.300 0.404 0.000 2.114 358 Y HA -0.209 4.339 4.550 -0.003 0.000 0.284 358 Y C 2.068 177.934 175.900 -0.057 0.000 1.143 358 Y CA 1.661 59.770 58.100 0.015 0.000 1.135 358 Y CB -0.215 38.195 38.460 -0.084 0.000 0.980 358 Y HN 0.136 nan 8.280 nan 0.000 0.499 359 E N -0.556 119.455 120.200 -0.315 0.000 2.118 359 E HA -0.239 4.109 4.350 -0.003 0.000 0.195 359 E C 2.443 178.883 176.600 -0.268 0.000 0.992 359 E CA 1.655 57.858 56.400 -0.328 0.000 0.804 359 E CB -0.335 29.294 29.700 -0.118 0.000 0.741 359 E HN 0.435 nan 8.360 nan 0.000 0.458 360 S N -0.604 115.011 115.700 -0.142 0.000 2.406 360 S HA -0.179 4.289 4.470 -0.003 0.000 0.228 360 S C 1.923 176.463 174.600 -0.099 0.000 1.020 360 S CA 0.823 58.974 58.200 -0.082 0.000 0.965 360 S CB -0.262 62.935 63.200 -0.005 0.000 0.798 360 S HN 0.456 nan 8.310 nan 0.000 0.488 361 Y N 2.332 122.510 120.300 -0.202 0.000 2.133 361 Y HA -0.030 4.518 4.550 -0.002 0.000 0.287 361 Y C 2.529 178.264 175.900 -0.275 0.000 1.134 361 Y CA 2.282 60.246 58.100 -0.226 0.000 1.133 361 Y CB -0.753 37.480 38.460 -0.378 0.000 0.987 361 Y HN 0.259 nan 8.280 nan 0.000 0.502 362 E N 1.329 121.153 120.200 -0.628 0.000 2.070 362 E HA -0.335 4.013 4.350 -0.003 0.000 0.197 362 E C 2.216 178.676 176.600 -0.233 0.000 1.004 362 E CA 2.080 58.224 56.400 -0.427 0.000 0.805 362 E CB -0.400 28.980 29.700 -0.533 0.000 0.744 362 E HN 0.600 nan 8.360 nan 0.000 0.451 363 K N 0.050 120.304 120.400 -0.243 0.000 2.032 363 K HA -0.133 4.185 4.320 -0.003 0.000 0.209 363 K C 2.090 178.571 176.600 -0.198 0.000 1.048 363 K CA 1.779 57.963 56.287 -0.173 0.000 0.927 363 K CB -0.336 32.080 32.500 -0.140 0.000 0.712 363 K HN 0.119 nan 8.250 nan 0.000 0.441 364 A N 0.274 122.949 122.820 -0.242 0.000 1.929 364 A HA -0.148 4.171 4.320 -0.003 0.000 0.216 364 A C 2.092 179.499 177.584 -0.295 0.000 1.176 364 A CA 1.512 53.413 52.037 -0.227 0.000 0.628 364 A CB -0.531 18.360 19.000 -0.181 0.000 0.816 364 A HN 0.494 nan 8.150 nan 0.000 0.444 365 Q N 0.127 119.648 119.800 -0.465 0.000 2.137 365 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 365 Q C 1.995 177.756 176.000 -0.398 0.000 0.960 365 Q CA 1.994 57.529 55.803 -0.446 0.000 0.847 365 Q CB -0.268 28.077 28.738 -0.654 0.000 0.915 365 Q HN 0.635 nan 8.270 nan 0.000 0.448 366 K N -0.680 119.488 120.400 -0.387 0.000 2.103 366 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 366 K C 1.818 178.227 176.600 -0.319 0.000 1.048 366 K CA 1.280 57.297 56.287 -0.450 0.000 0.930 366 K CB -0.263 32.067 32.500 -0.284 0.000 0.716 366 K HN 0.266 nan 8.250 nan 0.000 0.444 367 A N 1.351 124.028 122.820 -0.238 0.000 1.898 367 A HA -0.176 4.143 4.320 -0.003 0.000 0.216 367 A C 2.042 179.521 177.584 -0.175 0.000 1.181 367 A CA 1.620 53.549 52.037 -0.180 0.000 0.620 367 A CB -0.449 18.465 19.000 -0.143 0.000 0.819 367 A HN 0.325 nan 8.150 nan 0.000 0.442 368 K N -0.385 119.903 120.400 -0.187 0.000 2.057 368 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 368 K C 1.835 178.328 176.600 -0.179 0.000 1.049 368 K CA 1.548 57.739 56.287 -0.160 0.000 0.931 368 K CB -0.309 32.101 32.500 -0.149 0.000 0.714 368 K HN 0.528 nan 8.250 nan 0.000 0.440 369 I N 0.963 121.383 120.570 -0.250 0.000 2.142 369 I HA -0.302 3.866 4.170 -0.003 0.000 0.240 369 I C 2.097 178.079 176.117 -0.226 0.000 1.078 369 I CA 0.678 61.812 61.300 -0.277 0.000 1.343 369 I CB -0.234 37.510 38.000 -0.426 0.000 1.046 369 I HN 0.155 nan 8.210 nan 0.000 0.405 370 L N 0.241 121.330 121.223 -0.223 0.000 2.042 370 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 370 L C 2.753 179.546 176.870 -0.128 0.000 1.076 370 L CA 1.841 56.578 54.840 -0.172 0.000 0.749 370 L CB -1.547 40.414 42.059 -0.163 0.000 0.893 370 L HN 0.266 nan 8.230 nan 0.000 0.432 371 S N -0.818 114.810 115.700 -0.121 0.000 2.368 371 S HA -0.149 4.320 4.470 -0.003 0.000 0.225 371 S C 2.114 176.664 174.600 -0.083 0.000 1.030 371 S CA 1.252 59.397 58.200 -0.092 0.000 0.999 371 S CB -0.017 63.132 63.200 -0.086 0.000 0.844 371 S HN 0.456 nan 8.310 nan 0.000 0.459 372 A N 0.804 123.566 122.820 -0.097 0.000 1.930 372 A HA 0.031 4.349 4.320 -0.003 0.000 0.217 372 A C 2.349 179.884 177.584 -0.082 0.000 1.175 372 A CA 1.494 53.480 52.037 -0.085 0.000 0.627 372 A CB -0.890 18.050 19.000 -0.099 0.000 0.815 372 A HN 0.506 nan 8.150 nan 0.000 0.443 373 I N 1.080 121.590 120.570 -0.100 0.000 2.226 373 I HA -0.214 3.955 4.170 -0.003 0.000 0.245 373 I C 2.213 178.293 176.117 -0.062 0.000 1.100 373 I CA 1.587 62.833 61.300 -0.091 0.000 1.374 373 I CB -1.656 36.273 38.000 -0.118 0.000 1.057 373 I HN 0.520 nan 8.210 nan 0.000 0.413 374 N N 0.265 118.928 118.700 -0.061 0.000 2.364 374 N HA -0.165 4.574 4.740 -0.003 0.000 0.183 374 N C 1.636 177.127 175.510 -0.032 0.000 1.022 374 N CA 1.055 54.080 53.050 -0.043 0.000 0.883 374 N CB -0.342 38.117 38.487 -0.047 0.000 0.965 374 N HN 0.641 nan 8.380 nan 0.000 0.438 375 E N 0.025 120.204 120.200 -0.035 0.000 2.489 375 E HA 0.106 4.454 4.350 -0.003 0.000 0.193 375 E C 1.602 178.192 176.600 -0.017 0.000 1.057 375 E CA -0.147 56.237 56.400 -0.026 0.000 0.866 375 E CB 0.148 29.831 29.700 -0.029 0.000 0.916 375 E HN 0.279 nan 8.360 nan 0.000 0.500 376 L N 0.358 121.572 121.223 -0.015 0.000 2.141 376 L HA -0.111 4.228 4.340 -0.003 0.000 0.209 376 L C 0.110 176.995 176.870 0.025 0.000 1.094 376 L CA 0.565 55.403 54.840 -0.003 0.000 0.763 376 L CB -0.343 41.712 42.059 -0.007 0.000 0.908 376 L HN 0.357 nan 8.230 nan 0.000 0.437 377 H N -0.452 118.632 119.070 0.024 0.000 2.748 377 H HA -0.210 4.344 4.556 -0.003 0.000 0.322 377 H C -0.258 175.101 175.328 0.052 0.000 1.208 377 H CA 0.793 56.853 56.048 0.020 0.000 1.151 377 H CB -2.441 27.324 29.762 0.005 0.000 1.505 377 H HN 0.442 nan 8.280 nan 0.000 0.429 378 H N 0.428 119.480 119.070 -0.029 0.000 3.221 378 H HA 0.127 4.682 4.556 -0.003 0.000 0.324 378 H C 0.822 176.145 175.328 -0.008 0.000 1.212 378 H CA -0.252 55.782 56.048 -0.025 0.000 1.624 378 H CB 0.591 30.328 29.762 -0.041 0.000 1.899 378 H HN 0.413 nan 8.280 nan 0.000 0.538 379 E N 2.440 122.629 120.200 -0.018 0.000 2.118 379 E HA -0.136 4.213 4.350 -0.003 0.000 0.195 379 E C 1.836 178.542 176.600 0.178 0.000 0.992 379 E CA 1.275 57.707 56.400 0.053 0.000 0.804 379 E CB 0.253 29.947 29.700 -0.011 0.000 0.741 379 E HN 0.801 nan 8.360 nan 0.000 0.458 380 G N 1.582 110.552 108.800 0.283 0.000 2.453 380 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.215 380 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.215 380 G C 1.619 176.702 174.900 0.306 0.000 1.201 380 G CA 0.721 46.074 45.100 0.421 0.000 0.784 380 G HN 0.122 nan 8.290 nan 0.000 0.545 381 I N 0.543 121.268 120.570 0.259 0.000 2.226 381 I HA -0.143 4.025 4.170 -0.003 0.000 0.245 381 I C 2.777 178.885 176.117 -0.015 0.000 1.100 381 I CA 1.214 62.498 61.300 -0.026 0.000 1.374 381 I CB -0.294 37.541 38.000 -0.275 0.000 1.057 381 I HN 0.262 nan 8.210 nan 0.000 0.413 382 E N 0.034 120.264 120.200 0.049 0.000 2.085 382 E HA -0.293 4.055 4.350 -0.003 0.000 0.194 382 E C 2.070 178.656 176.600 -0.024 0.000 0.994 382 E CA 1.707 58.109 56.400 0.005 0.000 0.801 382 E CB -0.267 29.454 29.700 0.035 0.000 0.743 382 E HN 0.522 nan 8.360 nan 0.000 0.453 383 Y N 1.235 121.475 120.300 -0.099 0.000 2.114 383 Y HA -0.243 4.305 4.550 -0.002 0.000 0.284 383 Y C 2.122 177.910 175.900 -0.187 0.000 1.143 383 Y CA 1.241 59.241 58.100 -0.166 0.000 1.135 383 Y CB -0.486 37.817 38.460 -0.262 0.000 0.980 383 Y HN -0.195 nan 8.280 nan 0.000 0.499 384 V N 0.980 120.637 119.914 -0.428 0.000 2.287 384 V HA -0.351 3.767 4.120 -0.003 0.000 0.248 384 V C 2.563 178.498 176.094 -0.265 0.000 1.053 384 V CA 2.235 64.309 62.300 -0.377 0.000 1.027 384 V CB -0.902 30.809 31.823 -0.187 0.000 0.646 384 V HN 0.488 nan 8.190 nan 0.000 0.447 385 L N -0.783 120.315 121.223 -0.208 0.000 2.093 385 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 385 L C 2.588 179.323 176.870 -0.225 0.000 1.085 385 L CA 1.593 56.320 54.840 -0.188 0.000 0.755 385 L CB -0.616 41.353 42.059 -0.150 0.000 0.904 385 L HN 0.304 nan 8.230 nan 0.000 0.435 386 K N -0.743 119.519 120.400 -0.230 0.000 2.057 386 K HA -0.220 4.098 4.320 -0.003 0.000 0.206 386 K C 2.154 178.611 176.600 -0.237 0.000 1.050 386 K CA 1.504 57.660 56.287 -0.217 0.000 0.935 386 K CB -0.274 32.127 32.500 -0.165 0.000 0.715 386 K HN 0.133 nan 8.250 nan 0.000 0.439 387 Y N 1.759 121.776 120.300 -0.471 0.000 2.145 387 Y HA -0.222 4.327 4.550 -0.002 0.000 0.286 387 Y C 2.010 177.720 175.900 -0.316 0.000 1.145 387 Y CA 1.133 58.958 58.100 -0.458 0.000 1.148 387 Y CB -0.548 37.472 38.460 -0.733 0.000 0.981 387 Y HN -0.029 nan 8.280 nan 0.000 0.507 388 L N 0.043 120.968 121.223 -0.496 0.000 2.013 388 L HA -0.212 4.126 4.340 -0.003 0.000 0.212 388 L C 2.257 178.878 176.870 -0.415 0.000 1.073 388 L CA 1.932 56.486 54.840 -0.475 0.000 0.753 388 L CB -1.186 40.713 42.059 -0.267 0.000 0.890 388 L HN 0.381 nan 8.230 nan 0.000 0.432 389 L N -0.425 120.588 121.223 -0.350 0.000 2.187 389 L HA -0.181 4.157 4.340 -0.003 0.000 0.213 389 L C 2.381 179.033 176.870 -0.364 0.000 1.100 389 L CA 1.682 56.310 54.840 -0.353 0.000 0.765 389 L CB -0.775 41.075 42.059 -0.349 0.000 0.904 389 L HN 0.390 nan 8.230 nan 0.000 0.437 390 E N -0.503 119.490 120.200 -0.346 0.000 2.122 390 E HA -0.049 4.299 4.350 -0.003 0.000 0.190 390 E C 2.019 178.439 176.600 -0.301 0.000 0.977 390 E CA 1.474 57.707 56.400 -0.279 0.000 0.820 390 E CB -0.126 29.461 29.700 -0.188 0.000 0.770 390 E HN 0.728 nan 8.360 nan 0.000 0.462 391 I N -1.696 118.626 120.570 -0.414 0.000 3.860 391 I HA 0.045 4.213 4.170 -0.003 0.000 0.319 391 I C 1.946 177.909 176.117 -0.258 0.000 1.279 391 I CA 0.076 61.173 61.300 -0.337 0.000 1.220 391 I CB -0.223 37.492 38.000 -0.475 0.000 1.027 391 I HN -0.137 nan 8.210 nan 0.000 0.428 392 L N 1.098 122.122 121.223 -0.333 0.000 2.034 392 L HA -0.225 4.113 4.340 -0.003 0.000 0.217 392 L C 2.141 179.078 176.870 0.110 0.000 1.077 392 L CA 2.265 56.961 54.840 -0.239 0.000 0.769 392 L CB -0.796 41.031 42.059 -0.387 0.000 0.890 392 L HN 0.377 nan 8.230 nan 0.000 0.435 393 F N -2.736 117.229 119.950 0.026 0.000 2.664 393 F HA -0.015 4.511 4.527 -0.002 0.000 0.296 393 F C 1.881 177.728 175.800 0.077 0.000 1.125 393 F CA 0.472 58.489 58.000 0.029 0.000 1.444 393 F CB -0.174 38.700 39.000 -0.211 0.000 1.114 393 F HN 0.036 nan 8.300 nan 0.000 0.576 394 T N -1.189 113.473 114.554 0.180 0.000 3.038 394 T HA 0.416 4.765 4.350 -0.003 0.000 0.244 394 T C 1.027 175.774 174.700 0.078 0.000 1.016 394 T CA 0.662 62.834 62.100 0.120 0.000 1.098 394 T CB 0.274 69.186 68.868 0.073 0.000 0.954 394 T HN 0.420 nan 8.240 nan 0.000 0.469 395 G N 1.035 109.851 108.800 0.027 0.000 2.627 395 G HA2 0.352 4.310 3.960 -0.003 0.000 0.214 395 G HA3 0.352 4.310 3.960 -0.003 0.000 0.214 395 G C 0.177 175.065 174.900 -0.020 0.000 1.331 395 G CA -0.703 44.394 45.100 -0.004 0.000 0.891 395 G HN 1.469 nan 8.290 nan 0.000 0.539 396 V N 0.000 119.919 119.914 0.008 0.000 2.409 396 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 396 V CA 0.000 62.331 62.300 0.051 0.000 1.235 396 V CB 0.000 31.863 31.823 0.067 0.000 1.184 396 V HN 0.000 nan 8.190 nan 0.000 0.556