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 3epp_1_A DATA FIRST_RESID 6 DATA SEQUENCE IFYLRNFNNW MKSVLIGEFL EKVRQKKXXD ITVLDLGCGK GGDLLKWKKG DATA SEQUENCE RINKLVCTDI ADVSVKQCQQ RYEDMKNRXX SEYIFSAEFI TADSSKELLI DATA SEQUENCE DKFRDPQMCF DICSCQFVCH YSFESYEQAD MMLRNACERL SPGGYFIGTT DATA SEQUENCE PNSFELIRRL EASETESFGN EIYTVKFQKK GDYPLFGCKY DFNXXXXXDV DATA SEQUENCE PEFLVYFPLL NEMAKKYNMK LVYKKTFLEF YEEKIKNNEN KMLLKRMQXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXLPLGTLSK SEWEATSIYL DATA SEQUENCE VFAFEKQQ 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.137 176.117 0.033 0.000 1.063 6 I CA 0.000 61.335 61.300 0.058 0.000 1.566 6 I CB 0.000 38.019 38.000 0.031 0.000 1.214 7 F N 0.214 120.142 119.950 -0.037 0.000 2.069 7 F HA -0.137 4.405 4.527 0.025 0.000 0.298 7 F C 2.349 178.066 175.800 -0.138 0.000 1.113 7 F CA 2.816 60.722 58.000 -0.157 0.000 1.214 7 F CB -1.743 37.052 39.000 -0.342 0.000 0.978 7 F HN 0.587 nan 8.300 nan 0.000 0.474 8 Y N -0.679 119.616 120.300 -0.007 0.000 2.128 8 Y HA -0.134 4.431 4.550 0.025 0.000 0.284 8 Y C 2.430 178.331 175.900 0.002 0.000 1.154 8 Y CA 1.733 59.821 58.100 -0.019 0.000 1.149 8 Y CB -1.040 37.382 38.460 -0.064 0.000 0.976 8 Y HN 0.268 nan 8.280 nan 0.000 0.505 9 L N 0.638 121.954 121.223 0.155 0.000 1.970 9 L HA -0.248 4.107 4.340 0.025 0.000 0.212 9 L C 2.794 179.747 176.870 0.139 0.000 1.071 9 L CA 2.500 57.409 54.840 0.115 0.000 0.751 9 L CB -1.412 40.696 42.059 0.081 0.000 0.889 9 L HN 0.231 nan 8.230 nan 0.000 0.432 10 R N -0.406 120.137 120.500 0.071 0.000 2.200 10 R HA -0.174 4.181 4.340 0.025 0.000 0.234 10 R C 1.985 178.326 176.300 0.068 0.000 1.127 10 R CA 1.744 57.864 56.100 0.034 0.000 0.989 10 R CB -1.733 28.568 30.300 0.002 0.000 0.869 10 R HN 0.658 nan 8.270 nan 0.000 0.459 11 N N -1.280 117.479 118.700 0.097 0.000 2.305 11 N HA -0.018 4.738 4.740 0.025 0.000 0.179 11 N C 1.589 177.209 175.510 0.184 0.000 1.019 11 N CA 1.013 54.126 53.050 0.105 0.000 0.869 11 N CB -0.054 38.474 38.487 0.068 0.000 1.000 11 N HN 0.399 nan 8.380 nan 0.000 0.431 12 F N 2.707 122.705 119.950 0.080 0.000 2.161 12 F HA -0.120 4.422 4.527 0.024 0.000 0.300 12 F C 1.977 177.911 175.800 0.224 0.000 1.089 12 F CA 1.372 59.452 58.000 0.133 0.000 1.282 12 F CB -0.217 38.782 39.000 -0.002 0.000 1.010 12 F HN 0.063 nan 8.300 nan 0.000 0.485 13 N N 0.355 119.209 118.700 0.256 0.000 2.216 13 N HA -0.162 4.593 4.740 0.025 0.000 0.183 13 N C 1.549 177.122 175.510 0.106 0.000 1.017 13 N CA 1.043 54.216 53.050 0.205 0.000 0.861 13 N CB -0.748 37.832 38.487 0.155 0.000 0.986 13 N HN 0.298 nan 8.380 nan 0.000 0.428 14 N N 0.261 119.012 118.700 0.086 0.000 2.120 14 N HA -0.156 4.599 4.740 0.025 0.000 0.188 14 N C 1.522 177.043 175.510 0.019 0.000 1.024 14 N CA 0.653 53.731 53.050 0.047 0.000 0.852 14 N CB -0.439 38.081 38.487 0.055 0.000 1.003 14 N HN 0.388 nan 8.380 nan 0.000 0.424 15 W N 1.461 122.677 121.300 -0.140 0.000 2.363 15 W HA -0.036 4.639 4.660 0.025 0.000 0.296 15 W C 2.060 178.453 176.519 -0.209 0.000 1.212 15 W CA 1.101 58.339 57.345 -0.178 0.000 1.260 15 W CB -0.152 29.171 29.460 -0.228 0.000 1.131 15 W HN -0.043 nan 8.180 nan 0.000 0.530 16 M N 0.598 120.010 119.600 -0.314 0.000 2.086 16 M HA -0.186 4.309 4.480 0.025 0.000 0.261 16 M C 1.905 177.946 176.300 -0.431 0.000 1.067 16 M CA 1.831 56.833 55.300 -0.496 0.000 1.116 16 M CB -1.420 30.843 32.600 -0.562 0.000 1.348 16 M HN 0.026 nan 8.290 nan 0.000 0.407 17 K N -0.488 119.739 120.400 -0.288 0.000 2.148 17 K HA -0.045 4.291 4.320 0.025 0.000 0.204 17 K C 2.160 178.585 176.600 -0.292 0.000 1.050 17 K CA 1.267 57.399 56.287 -0.259 0.000 0.942 17 K CB -0.047 32.365 32.500 -0.146 0.000 0.724 17 K HN 0.202 nan 8.250 nan 0.000 0.446 18 S N 0.831 116.349 115.700 -0.303 0.000 2.353 18 S HA -0.123 4.362 4.470 0.025 0.000 0.222 18 S C 2.101 176.511 174.600 -0.316 0.000 1.035 18 S CA 1.242 59.264 58.200 -0.298 0.000 1.025 18 S CB -0.213 62.836 63.200 -0.252 0.000 0.902 18 S HN 0.040 nan 8.310 nan 0.000 0.440 19 V N 1.659 121.303 119.914 -0.450 0.000 2.427 19 V HA -0.083 4.053 4.120 0.025 0.000 0.248 19 V C 2.180 178.199 176.094 -0.125 0.000 1.051 19 V CA 1.340 63.402 62.300 -0.397 0.000 1.048 19 V CB -0.568 30.805 31.823 -0.751 0.000 0.666 19 V HN 0.339 nan 8.190 nan 0.000 0.456 20 L N -0.054 121.142 121.223 -0.046 0.000 2.023 20 L HA -0.058 4.298 4.340 0.025 0.000 0.205 20 L C 2.175 179.095 176.870 0.084 0.000 1.073 20 L CA 1.839 56.732 54.840 0.088 0.000 0.745 20 L CB -0.488 41.469 42.059 -0.171 0.000 0.900 20 L HN 0.179 nan 8.230 nan 0.000 0.435 21 I N -0.152 120.368 120.570 -0.084 0.000 2.151 21 I HA -0.278 3.907 4.170 0.025 0.000 0.243 21 I C 2.440 178.538 176.117 -0.031 0.000 1.080 21 I CA 1.591 62.829 61.300 -0.104 0.000 1.339 21 I CB -1.077 36.657 38.000 -0.443 0.000 1.039 21 I HN 0.474 nan 8.210 nan 0.000 0.409 22 G N -0.120 108.623 108.800 -0.095 0.000 2.422 22 G HA2 -0.280 3.695 3.960 0.025 0.000 0.218 22 G HA3 -0.280 3.695 3.960 0.025 0.000 0.218 22 G C 1.539 176.390 174.900 -0.081 0.000 1.146 22 G CA 0.788 45.842 45.100 -0.076 0.000 0.769 22 G HN 0.494 nan 8.290 nan 0.000 0.547 23 E N -0.355 119.775 120.200 -0.117 0.000 2.077 23 E HA -0.117 4.248 4.350 0.025 0.000 0.193 23 E C 1.962 178.304 176.600 -0.431 0.000 0.989 23 E CA 0.721 56.962 56.400 -0.265 0.000 0.800 23 E CB -0.242 29.273 29.700 -0.309 0.000 0.746 23 E HN 0.486 nan 8.360 nan 0.000 0.452 24 F N 0.543 120.398 119.950 -0.158 0.000 2.456 24 F HA 0.026 4.568 4.527 0.025 0.000 0.298 24 F C 2.089 177.824 175.800 -0.108 0.000 1.104 24 F CA 0.456 58.297 58.000 -0.266 0.000 1.435 24 F CB 0.052 38.849 39.000 -0.339 0.000 1.078 24 F HN 0.020 nan 8.300 nan 0.000 0.546 25 L N -0.366 120.919 121.223 0.104 0.000 2.093 25 L HA -0.161 4.194 4.340 0.025 0.000 0.208 25 L C 2.261 179.155 176.870 0.040 0.000 1.085 25 L CA 1.286 56.193 54.840 0.111 0.000 0.755 25 L CB -0.554 41.583 42.059 0.130 0.000 0.904 25 L HN 0.143 nan 8.230 nan 0.000 0.435 26 E N 0.359 120.541 120.200 -0.031 0.000 2.051 26 E HA -0.234 4.131 4.350 0.025 0.000 0.192 26 E C 2.171 178.746 176.600 -0.042 0.000 0.991 26 E CA 1.152 57.525 56.400 -0.046 0.000 0.799 26 E CB -0.011 29.638 29.700 -0.085 0.000 0.748 26 E HN 0.419 nan 8.360 nan 0.000 0.449 27 K N 0.562 120.897 120.400 -0.108 0.000 2.032 27 K HA -0.156 4.179 4.320 0.025 0.000 0.209 27 K C 2.225 178.900 176.600 0.124 0.000 1.048 27 K CA 1.258 57.508 56.287 -0.060 0.000 0.927 27 K CB -0.261 32.071 32.500 -0.280 0.000 0.712 27 K HN -0.038 nan 8.250 nan 0.000 0.441 28 V N 1.520 121.545 119.914 0.184 0.000 2.282 28 V HA -0.283 3.852 4.120 0.025 0.000 0.249 28 V C 2.154 178.330 176.094 0.138 0.000 1.057 28 V CA 1.789 64.239 62.300 0.250 0.000 1.032 28 V CB -0.424 31.548 31.823 0.249 0.000 0.645 28 V HN 0.306 nan 8.190 nan 0.000 0.447 29 R N -0.289 120.264 120.500 0.088 0.000 2.280 29 R HA -0.073 4.282 4.340 0.025 0.000 0.207 29 R C 2.363 178.689 176.300 0.043 0.000 1.043 29 R CA 1.049 57.182 56.100 0.056 0.000 1.006 29 R CB -0.372 29.950 30.300 0.037 0.000 0.885 29 R HN 0.733 nan 8.270 nan 0.000 0.467 30 Q N 1.366 121.194 119.800 0.048 0.000 2.437 30 Q HA -0.039 4.316 4.340 0.025 0.000 0.210 30 Q C 1.118 177.144 176.000 0.042 0.000 0.972 30 Q CA 1.662 57.487 55.803 0.037 0.000 0.903 30 Q CB -0.481 28.277 28.738 0.034 0.000 0.967 30 Q HN 0.438 nan 8.270 nan 0.000 0.486 31 K N 0.886 121.319 120.400 0.055 0.000 2.389 31 K HA 0.673 5.008 4.320 0.025 0.000 0.261 31 K C 0.453 177.075 176.600 0.036 0.000 1.014 31 K CA 0.035 56.349 56.287 0.045 0.000 0.920 31 K CB -0.413 32.119 32.500 0.054 0.000 1.149 31 K HN 1.014 nan 8.250 nan 0.000 0.444 36 I N 1.999 122.580 120.570 0.018 0.000 2.505 36 I HA 0.360 4.545 4.170 0.025 0.000 0.287 36 I C 0.651 176.754 176.117 -0.023 0.000 1.104 36 I CA -0.041 61.268 61.300 0.015 0.000 1.387 36 I CB -0.094 37.933 38.000 0.045 0.000 1.404 36 I HN 0.409 nan 8.210 nan 0.000 0.528 37 T N 6.256 120.783 114.554 -0.045 0.000 2.792 37 T HA 0.640 5.005 4.350 0.025 0.000 0.280 37 T C -0.051 174.657 174.700 0.013 0.000 0.990 37 T CA -0.505 61.549 62.100 -0.075 0.000 0.960 37 T CB 2.145 70.908 68.868 -0.174 0.000 0.939 37 T HN 0.269 nan 8.240 nan 0.000 0.439 38 V N 3.906 123.772 119.914 -0.079 0.000 2.638 38 V HA 0.507 4.643 4.120 0.025 0.000 0.306 38 V C -0.906 174.953 176.094 -0.393 0.000 1.052 38 V CA -0.953 61.166 62.300 -0.302 0.000 0.885 38 V CB 2.068 33.379 31.823 -0.853 0.000 0.999 38 V HN 0.709 nan 8.190 nan 0.000 0.424 39 L N 3.842 124.671 121.223 -0.656 0.000 2.265 39 L HA 0.616 4.971 4.340 0.025 0.000 0.289 39 L C -0.401 176.200 176.870 -0.448 0.000 1.033 39 L CA 0.196 54.562 54.840 -0.790 0.000 0.814 39 L CB 1.153 42.346 42.059 -1.444 0.000 1.203 39 L HN 0.647 nan 8.230 nan 0.000 0.423 40 D N 4.801 124.999 120.400 -0.338 0.000 2.428 40 D HA 0.214 4.869 4.640 0.025 0.000 0.221 40 D C -1.137 175.128 176.300 -0.058 0.000 1.123 40 D CA -0.253 53.674 54.000 -0.121 0.000 0.869 40 D CB 0.784 41.539 40.800 -0.076 0.000 1.032 40 D HN 0.427 nan 8.370 nan 0.000 0.506 41 L N 3.537 124.751 121.223 -0.015 0.000 2.262 41 L HA 0.550 4.905 4.340 0.025 0.000 0.288 41 L C 0.883 177.795 176.870 0.070 0.000 1.035 41 L CA 0.121 54.965 54.840 0.007 0.000 0.820 41 L CB 0.902 42.958 42.059 -0.005 0.000 1.204 41 L HN 0.574 nan 8.230 nan 0.000 0.424 42 G N 3.532 112.372 108.800 0.066 0.000 2.248 42 G HA2 -0.309 3.667 3.960 0.025 0.000 0.263 42 G HA3 -0.309 3.667 3.960 0.025 0.000 0.263 42 G C 0.912 175.883 174.900 0.117 0.000 1.082 42 G CA 0.318 45.474 45.100 0.093 0.000 0.863 42 G HN 1.318 nan 8.290 nan 0.000 0.495 43 C N -0.948 118.418 119.300 0.110 0.000 2.449 43 C HA 0.467 4.942 4.460 0.025 0.000 0.283 43 C C 2.567 177.645 174.990 0.147 0.000 1.453 43 C CA 0.560 59.663 59.018 0.140 0.000 1.779 43 C CB -1.358 26.464 27.740 0.136 0.000 1.779 43 C HN 2.495 nan 8.230 nan 0.000 0.546 44 G N 1.248 110.122 108.800 0.122 0.000 2.566 44 G HA2 -0.331 3.644 3.960 0.025 0.000 0.280 44 G HA3 -0.331 3.644 3.960 0.025 0.000 0.280 44 G C 0.483 175.450 174.900 0.112 0.000 1.225 44 G CA 0.601 45.765 45.100 0.106 0.000 0.966 44 G HN 0.552 nan 8.290 nan 0.000 0.560 45 K N 1.595 122.055 120.400 0.100 0.000 2.525 45 K HA 0.378 4.713 4.320 0.025 0.000 0.192 45 K C 1.541 178.219 176.600 0.130 0.000 1.029 45 K CA 0.974 57.319 56.287 0.098 0.000 1.029 45 K CB -0.035 32.508 32.500 0.071 0.000 0.814 45 K HN 1.971 nan 8.250 nan 0.000 0.503 46 G N 0.425 109.322 108.800 0.160 0.000 2.167 46 G HA2 -0.192 3.783 3.960 0.025 0.000 0.194 46 G HA3 -0.192 3.783 3.960 0.025 0.000 0.194 46 G C 0.670 175.677 174.900 0.178 0.000 1.027 46 G CA -0.231 44.992 45.100 0.206 0.000 0.717 46 G HN 0.385 nan 8.290 nan 0.000 0.501 47 G N -0.268 108.613 108.800 0.136 0.000 2.501 47 G HA2 0.022 3.997 3.960 0.025 0.000 0.220 47 G HA3 0.022 3.997 3.960 0.025 0.000 0.220 47 G C 0.957 175.905 174.900 0.081 0.000 1.114 47 G CA 1.594 46.754 45.100 0.100 0.000 0.757 47 G HN 0.479 nan 8.290 nan 0.000 0.559 48 D N -0.673 119.792 120.400 0.108 0.000 2.433 48 D HA 0.177 4.832 4.640 0.025 0.000 0.211 48 D C 2.451 178.775 176.300 0.040 0.000 1.114 48 D CA -0.287 53.707 54.000 -0.010 0.000 0.837 48 D CB 0.343 41.116 40.800 -0.044 0.000 0.984 48 D HN 0.238 nan 8.370 nan 0.000 0.505 49 L N 0.158 121.545 121.223 0.273 0.000 2.013 49 L HA -0.204 4.151 4.340 0.025 0.000 0.212 49 L C 2.244 179.357 176.870 0.405 0.000 1.073 49 L CA 0.949 56.071 54.840 0.471 0.000 0.753 49 L CB -0.370 41.987 42.059 0.496 0.000 0.890 49 L HN 0.130 nan 8.230 nan 0.000 0.432 50 L N -0.051 121.307 121.223 0.226 0.000 2.083 50 L HA -0.213 4.142 4.340 0.025 0.000 0.209 50 L C 2.533 179.459 176.870 0.093 0.000 1.083 50 L CA 1.761 56.703 54.840 0.170 0.000 0.752 50 L CB -0.419 41.700 42.059 0.101 0.000 0.899 50 L HN 0.094 nan 8.230 nan 0.000 0.433 51 K N -1.351 119.003 120.400 -0.077 0.000 2.063 51 K HA -0.231 4.104 4.320 0.025 0.000 0.208 51 K C 1.911 178.385 176.600 -0.210 0.000 1.048 51 K CA 2.409 58.541 56.287 -0.259 0.000 0.928 51 K CB -0.462 31.703 32.500 -0.558 0.000 0.713 51 K HN 0.427 nan 8.250 nan 0.000 0.442 52 W N 1.247 122.588 121.300 0.069 0.000 2.388 52 W HA -0.092 4.582 4.660 0.024 0.000 0.294 52 W C 2.318 178.960 176.519 0.206 0.000 1.212 52 W CA 0.319 57.673 57.345 0.014 0.000 1.271 52 W CB -0.008 29.291 29.460 -0.269 0.000 1.126 52 W HN 0.052 nan 8.180 nan 0.000 0.535 53 K N 1.334 122.091 120.400 0.594 0.000 2.057 53 K HA -0.199 4.136 4.320 0.025 0.000 0.207 53 K C 2.452 179.247 176.600 0.324 0.000 1.049 53 K CA 2.205 58.824 56.287 0.554 0.000 0.931 53 K CB -0.240 32.521 32.500 0.435 0.000 0.714 53 K HN 0.071 nan 8.250 nan 0.000 0.440 54 K N 0.216 120.742 120.400 0.211 0.000 2.155 54 K HA 0.000 4.335 4.320 0.025 0.000 0.203 54 K C 2.006 178.677 176.600 0.120 0.000 1.052 54 K CA 1.390 57.755 56.287 0.130 0.000 0.948 54 K CB -1.128 31.413 32.500 0.068 0.000 0.728 54 K HN 0.464 nan 8.250 nan 0.000 0.448 55 G N -1.263 107.623 108.800 0.143 0.000 2.744 55 G HA2 0.251 4.226 3.960 0.025 0.000 0.211 55 G HA3 0.251 4.226 3.960 0.025 0.000 0.211 55 G C 1.098 176.098 174.900 0.166 0.000 1.143 55 G CA 1.230 46.414 45.100 0.141 0.000 0.788 55 G HN 1.385 nan 8.290 nan 0.000 0.534 56 R N -0.482 120.149 120.500 0.219 0.000 3.531 56 R HA -0.213 4.142 4.340 0.025 0.000 0.280 56 R C 0.746 177.153 176.300 0.178 0.000 1.130 56 R CA 1.315 57.525 56.100 0.183 0.000 0.757 56 R CB -3.101 27.215 30.300 0.028 0.000 1.218 56 R HN 1.351 nan 8.270 nan 0.000 0.454 57 I N -2.729 117.997 120.570 0.261 0.000 2.938 57 I HA 0.298 4.483 4.170 0.025 0.000 0.285 57 I C 1.014 177.316 176.117 0.307 0.000 1.182 57 I CA 0.561 61.971 61.300 0.184 0.000 1.388 57 I CB 0.892 38.919 38.000 0.046 0.000 1.390 57 I HN 0.290 nan 8.210 nan 0.000 0.600 58 N N 1.882 120.711 118.700 0.215 0.000 2.482 58 N HA 0.178 4.933 4.740 0.025 0.000 0.179 58 N C -0.687 174.967 175.510 0.240 0.000 1.039 58 N CA 0.305 53.537 53.050 0.305 0.000 0.884 58 N CB 0.297 38.894 38.487 0.183 0.000 1.113 58 N HN 0.529 nan 8.380 nan 0.000 0.440 59 K N 0.563 121.008 120.400 0.075 0.000 2.464 59 K HA 0.469 4.804 4.320 0.025 0.000 0.253 59 K C -1.820 174.661 176.600 -0.198 0.000 0.933 59 K CA -0.798 55.484 56.287 -0.008 0.000 0.801 59 K CB 2.908 35.372 32.500 -0.059 0.000 1.271 59 K HN -0.145 nan 8.250 nan 0.000 0.430 60 L N 1.926 122.984 121.223 -0.274 0.000 2.436 60 L HA 0.432 4.787 4.340 0.025 0.000 0.268 60 L C -1.606 175.033 176.870 -0.384 0.000 0.974 60 L CA -0.683 53.861 54.840 -0.493 0.000 0.826 60 L CB 2.140 43.646 42.059 -0.922 0.000 1.291 60 L HN 0.379 nan 8.230 nan 0.000 0.406 61 V N 4.061 123.793 119.914 -0.303 0.000 2.398 61 V HA 0.462 4.597 4.120 0.025 0.000 0.286 61 V C -0.500 175.420 176.094 -0.289 0.000 1.026 61 V CA -0.438 61.715 62.300 -0.245 0.000 0.868 61 V CB 1.424 33.241 31.823 -0.009 0.000 0.982 61 V HN 0.873 nan 8.190 nan 0.000 0.443 62 C N 3.795 122.902 119.300 -0.321 0.000 2.322 62 C HA 0.782 5.258 4.460 0.025 0.000 0.324 62 C C 0.477 175.450 174.990 -0.029 0.000 1.284 62 C CA -0.290 58.627 59.018 -0.168 0.000 1.606 62 C CB 1.028 28.681 27.740 -0.145 0.000 2.251 62 C HN 0.947 nan 8.230 nan 0.000 0.502 63 T N 2.744 117.307 114.554 0.014 0.000 2.916 63 T HA 0.595 4.960 4.350 0.025 0.000 0.305 63 T C -1.875 172.853 174.700 0.047 0.000 1.119 63 T CA -0.204 61.921 62.100 0.041 0.000 1.008 63 T CB 1.425 70.304 68.868 0.018 0.000 1.129 63 T HN 0.852 nan 8.240 nan 0.000 0.480 64 D N 2.597 123.026 120.400 0.048 0.000 2.623 64 D HA 0.249 4.904 4.640 0.025 0.000 0.241 64 D C 0.646 176.956 176.300 0.017 0.000 1.241 64 D CA -0.546 53.478 54.000 0.039 0.000 0.788 64 D CB 2.204 43.039 40.800 0.060 0.000 1.413 64 D HN 0.540 nan 8.370 nan 0.000 0.429 65 I N 0.883 121.452 120.570 -0.002 0.000 2.439 65 I HA 0.028 4.213 4.170 0.025 0.000 0.251 65 I C 0.760 176.869 176.117 -0.013 0.000 1.139 65 I CA 0.770 62.059 61.300 -0.018 0.000 1.438 65 I CB 0.104 38.081 38.000 -0.038 0.000 1.085 65 I HN 0.361 nan 8.210 nan 0.000 0.427 66 A N 0.540 123.355 122.820 -0.007 0.000 2.279 66 A HA 0.096 4.431 4.320 0.025 0.000 0.306 66 A C 0.613 178.205 177.584 0.012 0.000 1.300 66 A CA -0.362 51.673 52.037 -0.004 0.000 0.925 66 A CB 0.580 19.574 19.000 -0.010 0.000 1.152 66 A HN 0.377 nan 8.150 nan 0.000 0.544 67 D N 2.271 122.677 120.400 0.010 0.000 2.144 67 D HA -0.155 4.500 4.640 0.025 0.000 0.199 67 D C 1.590 177.899 176.300 0.015 0.000 0.984 67 D CA 1.899 55.908 54.000 0.016 0.000 0.834 67 D CB 0.181 40.987 40.800 0.010 0.000 0.955 67 D HN 0.268 nan 8.370 nan 0.000 0.465 68 V N -0.187 119.732 119.914 0.009 0.000 2.469 68 V HA -0.217 3.918 4.120 0.025 0.000 0.251 68 V C 2.453 178.556 176.094 0.015 0.000 1.064 68 V CA 1.839 64.144 62.300 0.008 0.000 1.066 68 V CB -0.435 31.391 31.823 0.005 0.000 0.667 68 V HN 0.205 nan 8.190 nan 0.000 0.461 69 S N -0.454 115.260 115.700 0.025 0.000 2.377 69 S HA -0.094 4.391 4.470 0.025 0.000 0.223 69 S C 2.021 176.656 174.600 0.060 0.000 1.030 69 S CA 1.186 59.410 58.200 0.041 0.000 0.970 69 S CB 0.041 63.267 63.200 0.043 0.000 0.830 69 S HN 0.388 nan 8.310 nan 0.000 0.473 70 V N 2.455 122.409 119.914 0.067 0.000 2.332 70 V HA -0.222 3.913 4.120 0.025 0.000 0.248 70 V C 2.886 178.997 176.094 0.029 0.000 1.055 70 V CA 2.286 64.647 62.300 0.102 0.000 1.038 70 V CB -1.264 30.626 31.823 0.112 0.000 0.651 70 V HN 0.651 nan 8.190 nan 0.000 0.450 71 K N -0.520 119.877 120.400 -0.005 0.000 2.097 71 K HA -0.214 4.121 4.320 0.025 0.000 0.205 71 K C 1.981 178.547 176.600 -0.057 0.000 1.050 71 K CA 1.716 57.969 56.287 -0.057 0.000 0.938 71 K CB -0.737 31.743 32.500 -0.034 0.000 0.718 71 K HN 0.644 nan 8.250 nan 0.000 0.442 72 Q N -0.659 119.134 119.800 -0.011 0.000 2.084 72 Q HA -0.125 4.230 4.340 0.025 0.000 0.202 72 Q C 2.489 178.506 176.000 0.029 0.000 0.978 72 Q CA 1.535 57.343 55.803 0.009 0.000 0.844 72 Q CB -0.659 28.096 28.738 0.027 0.000 0.898 72 Q HN 0.734 nan 8.270 nan 0.000 0.426 73 C N 0.660 119.996 119.300 0.060 0.000 2.413 73 C HA -0.203 4.272 4.460 0.025 0.000 0.276 73 C C 2.743 177.777 174.990 0.074 0.000 1.236 73 C CA 1.383 60.490 59.018 0.149 0.000 1.735 73 C CB -0.808 27.089 27.740 0.260 0.000 2.031 73 C HN 0.570 nan 8.230 nan 0.000 0.474 74 Q N -0.409 119.214 119.800 -0.295 0.000 2.096 74 Q HA -0.281 4.074 4.340 0.025 0.000 0.204 74 Q C 2.269 178.135 176.000 -0.224 0.000 0.982 74 Q CA 2.263 57.616 55.803 -0.750 0.000 0.850 74 Q CB -0.244 27.919 28.738 -0.959 0.000 0.901 74 Q HN 0.750 nan 8.270 nan 0.000 0.422 75 Q N 0.029 119.757 119.800 -0.119 0.000 2.046 75 Q HA -0.196 4.159 4.340 0.025 0.000 0.200 75 Q C 2.217 178.216 176.000 -0.002 0.000 0.975 75 Q CA 2.827 58.598 55.803 -0.053 0.000 0.836 75 Q CB -0.477 28.236 28.738 -0.041 0.000 0.896 75 Q HN 0.412 nan 8.270 nan 0.000 0.428 76 R N -0.144 120.384 120.500 0.046 0.000 2.113 76 R HA -0.242 4.113 4.340 0.025 0.000 0.244 76 R C 2.219 178.598 176.300 0.131 0.000 1.142 76 R CA 2.051 58.206 56.100 0.092 0.000 0.953 76 R CB -2.169 28.212 30.300 0.136 0.000 0.860 76 R HN 0.631 nan 8.270 nan 0.000 0.438 77 Y N 1.740 122.093 120.300 0.088 0.000 2.128 77 Y HA -0.180 4.386 4.550 0.026 0.000 0.284 77 Y C 2.305 178.222 175.900 0.028 0.000 1.154 77 Y CA 2.016 60.190 58.100 0.123 0.000 1.149 77 Y CB 0.010 38.665 38.460 0.325 0.000 0.976 77 Y HN 0.388 nan 8.280 nan 0.000 0.505 78 E N 0.335 120.413 120.200 -0.204 0.000 2.110 78 E HA -0.189 4.176 4.350 0.025 0.000 0.193 78 E C 1.833 178.301 176.600 -0.220 0.000 0.988 78 E CA 1.395 57.629 56.400 -0.276 0.000 0.804 78 E CB -0.412 29.213 29.700 -0.124 0.000 0.745 78 E HN 0.594 nan 8.360 nan 0.000 0.458 79 D N 0.436 120.760 120.400 -0.128 0.000 2.092 79 D HA -0.134 4.522 4.640 0.025 0.000 0.193 79 D C 2.082 178.317 176.300 -0.108 0.000 0.994 79 D CA 1.122 55.069 54.000 -0.088 0.000 0.828 79 D CB -0.292 40.486 40.800 -0.037 0.000 0.963 79 D HN 0.191 nan 8.370 nan 0.000 0.450 80 M N 0.266 119.797 119.600 -0.114 0.000 2.149 80 M HA -0.152 4.343 4.480 0.025 0.000 0.261 80 M C 2.172 178.360 176.300 -0.186 0.000 1.064 80 M CA 1.254 56.489 55.300 -0.108 0.000 1.102 80 M CB -0.110 32.458 32.600 -0.052 0.000 1.369 80 M HN -0.094 nan 8.290 nan 0.000 0.408 81 K N 0.273 120.475 120.400 -0.329 0.000 2.062 81 K HA -0.113 4.222 4.320 0.025 0.000 0.205 81 K C 1.614 178.086 176.600 -0.214 0.000 1.051 81 K CA 1.152 57.227 56.287 -0.353 0.000 0.941 81 K CB 0.036 32.186 32.500 -0.583 0.000 0.719 81 K HN 0.264 nan 8.250 nan 0.000 0.440 82 N N 0.938 119.529 118.700 -0.182 0.000 2.223 82 N HA -0.084 4.671 4.740 0.025 0.000 0.185 82 N C 0.525 175.983 175.510 -0.085 0.000 1.016 82 N CA 0.903 53.883 53.050 -0.117 0.000 0.863 82 N CB -0.022 38.407 38.487 -0.098 0.000 0.983 82 N HN 0.179 nan 8.380 nan 0.000 0.429 87 E N 0.406 120.621 120.200 0.026 0.000 2.373 87 E HA 0.576 4.941 4.350 0.025 0.000 0.263 87 E C -0.476 176.168 176.600 0.073 0.000 1.073 87 E CA -0.654 55.785 56.400 0.065 0.000 0.894 87 E CB -0.003 29.733 29.700 0.060 0.000 1.008 87 E HN 0.761 nan 8.360 nan 0.000 0.420 88 Y N 0.791 121.106 120.300 0.023 0.000 2.526 88 Y HA 0.392 4.957 4.550 0.025 0.000 0.330 88 Y C 0.122 176.039 175.900 0.028 0.000 1.156 88 Y CA 0.434 58.554 58.100 0.033 0.000 1.419 88 Y CB 0.377 38.872 38.460 0.058 0.000 1.250 88 Y HN 0.612 nan 8.280 nan 0.000 0.540 89 I N 8.176 128.471 120.570 -0.458 0.000 2.582 89 I HA 0.275 4.460 4.170 0.025 0.000 0.292 89 I C -0.795 175.062 176.117 -0.434 0.000 1.066 89 I CA -1.339 59.769 61.300 -0.321 0.000 1.053 89 I CB 0.857 38.647 38.000 -0.349 0.000 1.241 89 I HN 0.627 nan 8.210 nan 0.000 0.421 90 F N 4.989 125.000 119.950 0.102 0.000 2.650 90 F HA 0.228 4.771 4.527 0.026 0.000 0.355 90 F C 0.519 176.378 175.800 0.098 0.000 1.163 90 F CA -0.424 57.653 58.000 0.128 0.000 1.374 90 F CB -0.228 38.863 39.000 0.152 0.000 1.065 90 F HN 0.446 nan 8.300 nan 0.000 0.616 91 S N 1.454 117.306 115.700 0.254 0.000 2.610 91 S HA 0.821 5.306 4.470 0.025 0.000 0.273 91 S C -0.420 174.265 174.600 0.141 0.000 1.274 91 S CA -0.337 57.969 58.200 0.177 0.000 1.023 91 S CB 1.396 64.655 63.200 0.098 0.000 0.962 91 S HN 1.326 nan 8.310 nan 0.000 0.523 92 A N 0.997 123.796 122.820 -0.035 0.000 2.486 92 A HA 0.722 5.057 4.320 0.025 0.000 0.300 92 A C -0.779 176.586 177.584 -0.365 0.000 1.048 92 A CA -0.722 51.115 52.037 -0.333 0.000 0.696 92 A CB 1.451 19.989 19.000 -0.770 0.000 1.278 92 A HN 0.879 nan 8.150 nan 0.000 0.405 93 E N 1.072 120.971 120.200 -0.501 0.000 2.199 93 E HA 0.657 5.022 4.350 0.025 0.000 0.269 93 E C -1.860 174.403 176.600 -0.561 0.000 0.899 93 E CA -0.415 55.815 56.400 -0.284 0.000 0.772 93 E CB 1.154 30.794 29.700 -0.100 0.000 1.155 93 E HN 0.471 nan 8.360 nan 0.000 0.408 94 F N 3.971 123.945 119.950 0.039 0.000 2.493 94 F HA 0.501 5.043 4.527 0.025 0.000 0.329 94 F C -0.205 175.623 175.800 0.047 0.000 1.126 94 F CA -0.628 57.396 58.000 0.040 0.000 0.937 94 F CB 1.194 40.219 39.000 0.042 0.000 1.146 94 F HN 0.271 nan 8.300 nan 0.000 0.442 95 I N 2.373 123.042 120.570 0.167 0.000 2.447 95 I HA 0.282 4.467 4.170 0.025 0.000 0.287 95 I C -0.546 175.619 176.117 0.079 0.000 1.023 95 I CA -0.507 60.854 61.300 0.102 0.000 1.083 95 I CB 2.229 40.263 38.000 0.056 0.000 1.245 95 I HN 0.481 nan 8.210 nan 0.000 0.434 96 T N 5.840 120.431 114.554 0.062 0.000 2.739 96 T HA 0.659 5.024 4.350 0.025 0.000 0.298 96 T C -0.011 174.690 174.700 0.002 0.000 0.929 96 T CA -0.365 61.756 62.100 0.034 0.000 1.014 96 T CB 0.417 69.304 68.868 0.030 0.000 0.914 96 T HN 0.680 nan 8.240 nan 0.000 0.509 97 A N 2.709 125.521 122.820 -0.012 0.000 2.587 97 A HA 0.628 4.963 4.320 0.025 0.000 0.293 97 A C -1.056 176.505 177.584 -0.039 0.000 1.087 97 A CA -0.900 51.114 52.037 -0.039 0.000 0.692 97 A CB 1.408 20.365 19.000 -0.071 0.000 1.291 97 A HN 0.561 nan 8.150 nan 0.000 0.407 98 D N 1.176 121.548 120.400 -0.048 0.000 2.441 98 D HA 0.327 4.982 4.640 0.025 0.000 0.221 98 D C 0.631 176.892 176.300 -0.065 0.000 1.156 98 D CA 0.175 54.146 54.000 -0.047 0.000 0.896 98 D CB 0.687 41.461 40.800 -0.044 0.000 1.028 98 D HN 0.235 nan 8.370 nan 0.000 0.509 99 S N 1.405 117.068 115.700 -0.062 0.000 2.595 99 S HA -0.117 4.368 4.470 0.025 0.000 0.235 99 S C 1.763 176.304 174.600 -0.098 0.000 0.974 99 S CA 0.803 58.951 58.200 -0.086 0.000 0.942 99 S CB 0.007 63.165 63.200 -0.070 0.000 0.766 99 S HN 0.614 nan 8.310 nan 0.000 0.536 100 S N 0.361 116.013 115.700 -0.081 0.000 2.517 100 S HA 0.251 4.737 4.470 0.025 0.000 0.214 100 S C 1.217 175.743 174.600 -0.124 0.000 0.991 100 S CA -0.137 58.001 58.200 -0.105 0.000 0.906 100 S CB 0.123 63.281 63.200 -0.071 0.000 0.789 100 S HN 0.381 nan 8.310 nan 0.000 0.513 101 K N 0.104 120.441 120.400 -0.104 0.000 2.511 101 K HA 0.303 4.639 4.320 0.025 0.000 0.209 101 K C -0.202 176.337 176.600 -0.101 0.000 1.301 101 K CA 0.153 56.380 56.287 -0.101 0.000 0.967 101 K CB 0.837 33.290 32.500 -0.078 0.000 1.109 101 K HN 0.407 nan 8.250 nan 0.000 0.561 102 E N 1.077 121.214 120.200 -0.105 0.000 2.221 102 E HA 0.301 4.666 4.350 0.025 0.000 0.268 102 E C -1.399 175.115 176.600 -0.142 0.000 0.933 102 E CA -0.968 55.364 56.400 -0.113 0.000 0.809 102 E CB 2.081 31.719 29.700 -0.104 0.000 1.190 102 E HN -0.170 nan 8.360 nan 0.000 0.406 103 L N 3.289 124.422 121.223 -0.151 0.000 2.264 103 L HA 0.202 4.557 4.340 0.025 0.000 0.287 103 L C 0.359 177.075 176.870 -0.256 0.000 1.039 103 L CA 0.284 55.019 54.840 -0.176 0.000 0.829 103 L CB 0.483 42.461 42.059 -0.134 0.000 1.211 103 L HN 0.709 nan 8.230 nan 0.000 0.427 104 L N 5.658 126.671 121.223 -0.350 0.000 2.131 104 L HA -0.212 4.144 4.340 0.025 0.000 0.210 104 L C 2.662 178.860 176.870 -1.120 0.000 1.092 104 L CA 1.358 55.779 54.840 -0.699 0.000 0.759 104 L CB -0.794 40.849 42.059 -0.694 0.000 0.903 104 L HN 0.782 nan 8.230 nan 0.000 0.435 105 I N -0.392 119.852 120.570 -0.544 0.000 2.185 105 I HA -0.344 3.841 4.170 0.025 0.000 0.246 105 I C 2.001 178.016 176.117 -0.171 0.000 1.088 105 I CA 2.674 63.866 61.300 -0.180 0.000 1.347 105 I CB -1.094 36.897 38.000 -0.015 0.000 1.041 105 I HN 0.220 nan 8.210 nan 0.000 0.415 106 D N -0.389 119.889 120.400 -0.203 0.000 2.363 106 D HA -0.034 4.621 4.640 0.025 0.000 0.220 106 D C 2.026 178.236 176.300 -0.150 0.000 0.994 106 D CA 0.595 54.514 54.000 -0.135 0.000 0.890 106 D CB 0.089 40.821 40.800 -0.112 0.000 0.906 106 D HN 0.614 nan 8.370 nan 0.000 0.530 107 K N -0.501 119.737 120.400 -0.271 0.000 2.367 107 K HA 0.101 4.436 4.320 0.025 0.000 0.198 107 K C 0.733 177.278 176.600 -0.091 0.000 1.132 107 K CA -0.128 56.035 56.287 -0.207 0.000 0.941 107 K CB -0.089 32.252 32.500 -0.265 0.000 1.052 107 K HN 0.159 nan 8.250 nan 0.000 0.507 108 F N 2.355 122.307 119.950 0.003 0.000 2.628 108 F HA -0.049 4.493 4.527 0.025 0.000 0.362 108 F C 2.113 177.907 175.800 -0.009 0.000 1.148 108 F CA -0.233 57.769 58.000 0.003 0.000 1.352 108 F CB 0.455 39.458 39.000 0.005 0.000 1.081 108 F HN -0.091 nan 8.300 nan 0.000 0.605 109 R N 0.339 120.958 120.500 0.198 0.000 2.105 109 R HA -0.164 4.191 4.340 0.025 0.000 0.239 109 R C 0.005 176.351 176.300 0.077 0.000 1.135 109 R CA 1.379 57.536 56.100 0.096 0.000 0.967 109 R CB -0.188 30.146 30.300 0.055 0.000 0.861 109 R HN 0.514 nan 8.270 nan 0.000 0.442 110 D N -0.314 120.135 120.400 0.081 0.000 2.461 110 D HA 0.123 4.778 4.640 0.025 0.000 0.240 110 D C -1.796 174.560 176.300 0.092 0.000 1.094 110 D CA -2.624 51.390 54.000 0.024 0.000 0.868 110 D CB 1.579 42.336 40.800 -0.071 0.000 1.062 110 D HN -0.156 nan 8.370 nan 0.000 0.530 111 P HA -0.139 nan 4.420 nan 0.000 0.218 111 P C 0.524 177.894 177.300 0.117 0.000 1.149 111 P CA 0.964 64.159 63.100 0.160 0.000 0.817 111 P CB 0.391 32.135 31.700 0.074 0.000 0.785 112 Q N -0.287 119.524 119.800 0.019 0.000 2.217 112 Q HA 0.196 4.551 4.340 0.025 0.000 0.226 112 Q C 0.935 176.865 176.000 -0.116 0.000 0.875 112 Q CA -0.395 55.391 55.803 -0.028 0.000 0.974 112 Q CB -0.252 28.468 28.738 -0.029 0.000 1.079 112 Q HN 0.408 nan 8.270 nan 0.000 0.463 113 M N -1.199 118.279 119.600 -0.203 0.000 2.245 113 M HA 0.267 4.762 4.480 0.025 0.000 0.330 113 M C -0.724 175.254 176.300 -0.537 0.000 1.098 113 M CA 0.200 55.244 55.300 -0.428 0.000 1.172 113 M CB 0.826 33.032 32.600 -0.656 0.000 1.467 113 M HN -0.103 nan 8.290 nan 0.000 0.454 114 C N 2.651 121.593 119.300 -0.598 0.000 2.614 114 C HA 0.790 5.266 4.460 0.025 0.000 0.320 114 C C -0.818 173.771 174.990 -0.669 0.000 1.200 114 C CA -0.583 58.156 59.018 -0.465 0.000 1.700 114 C CB 1.158 28.759 27.740 -0.232 0.000 2.275 114 C HN 0.878 nan 8.230 nan 0.000 0.492 115 F N 0.738 120.601 119.950 -0.146 0.000 2.546 115 F HA 0.339 4.882 4.527 0.025 0.000 0.320 115 F C 1.162 176.910 175.800 -0.086 0.000 1.076 115 F CA -0.399 57.513 58.000 -0.147 0.000 0.928 115 F CB 1.355 40.257 39.000 -0.162 0.000 1.189 115 F HN 0.608 nan 8.300 nan 0.000 0.465 116 D N 1.579 122.059 120.400 0.133 0.000 2.216 116 D HA 0.177 4.832 4.640 0.025 0.000 0.208 116 D C 0.334 176.733 176.300 0.164 0.000 0.960 116 D CA 1.364 55.430 54.000 0.111 0.000 0.861 116 D CB 0.940 41.796 40.800 0.094 0.000 0.985 116 D HN 0.204 nan 8.370 nan 0.000 0.493 117 I N 0.311 120.960 120.570 0.132 0.000 2.647 117 I HA 0.198 4.383 4.170 0.025 0.000 0.295 117 I C -0.799 175.312 176.117 -0.011 0.000 1.078 117 I CA -0.791 60.585 61.300 0.127 0.000 1.048 117 I CB 3.211 41.310 38.000 0.165 0.000 1.239 117 I HN -0.096 nan 8.210 nan 0.000 0.421 118 C N 4.479 123.805 119.300 0.042 0.000 2.251 118 C HA 0.546 5.021 4.460 0.025 0.000 0.323 118 C C 0.442 175.506 174.990 0.124 0.000 1.241 118 C CA -0.196 58.810 59.018 -0.020 0.000 1.601 118 C CB 0.214 27.953 27.740 -0.003 0.000 2.251 118 C HN 0.796 nan 8.230 nan 0.000 0.488 119 S N 4.177 119.923 115.700 0.076 0.000 2.475 119 S HA 0.495 4.980 4.470 0.025 0.000 0.281 119 S C -0.323 174.354 174.600 0.129 0.000 1.198 119 S CA -0.317 57.972 58.200 0.149 0.000 1.063 119 S CB 0.486 63.912 63.200 0.378 0.000 0.972 119 S HN 0.921 nan 8.310 nan 0.000 0.486 120 C N 6.959 126.312 119.300 0.088 0.000 3.188 120 C HA 0.451 4.926 4.460 0.025 0.000 0.230 120 C C -0.819 174.187 174.990 0.027 0.000 1.239 120 C CA -0.633 58.473 59.018 0.146 0.000 1.494 120 C CB -0.582 27.389 27.740 0.386 0.000 1.798 120 C HN 0.807 nan 8.230 nan 0.000 0.458 121 Q N 2.628 122.448 119.800 0.035 0.000 2.360 121 Q HA 0.382 4.737 4.340 0.025 0.000 0.254 121 Q C 0.105 176.187 176.000 0.137 0.000 0.975 121 Q CA -0.449 55.315 55.803 -0.066 0.000 0.912 121 Q CB 0.485 29.246 28.738 0.038 0.000 1.212 121 Q HN 0.730 nan 8.270 nan 0.000 0.452 122 F N 1.250 121.284 119.950 0.140 0.000 2.983 122 F HA -0.274 4.269 4.527 0.026 0.000 0.288 122 F C 0.449 176.433 175.800 0.307 0.000 0.980 122 F CA 0.235 58.405 58.000 0.283 0.000 0.965 122 F CB -1.989 37.106 39.000 0.159 0.000 0.967 122 F HN 0.372 nan 8.300 nan 0.000 0.800 123 V N -3.172 116.910 119.914 0.281 0.000 3.229 123 V HA -0.088 4.047 4.120 0.025 0.000 0.239 123 V C 1.837 177.928 176.094 -0.006 0.000 1.390 123 V CA 0.964 63.354 62.300 0.150 0.000 1.231 123 V CB 0.503 32.453 31.823 0.212 0.000 1.025 123 V HN 0.568 nan 8.190 nan 0.000 0.461 124 C N 1.886 121.286 119.300 0.165 0.000 2.413 124 C HA -0.160 4.315 4.460 0.025 0.000 0.277 124 C C 2.750 177.915 174.990 0.292 0.000 1.265 124 C CA 1.550 60.751 59.018 0.304 0.000 1.752 124 C CB -1.303 26.720 27.740 0.472 0.000 1.998 124 C HN 0.784 nan 8.230 nan 0.000 0.489 125 H N -0.873 118.294 119.070 0.162 0.000 2.457 125 H HA -0.177 4.394 4.556 0.024 0.000 0.297 125 H C 1.724 177.133 175.328 0.135 0.000 1.092 125 H CA 1.775 57.865 56.048 0.071 0.000 1.309 125 H CB -1.345 28.345 29.762 -0.120 0.000 1.382 125 H HN 0.610 nan 8.280 nan 0.000 0.535 126 Y N 2.180 122.525 120.300 0.074 0.000 2.352 126 Y HA -0.157 4.409 4.550 0.027 0.000 0.292 126 Y C 2.913 178.965 175.900 0.253 0.000 1.136 126 Y CA 1.090 59.313 58.100 0.206 0.000 1.227 126 Y CB 0.145 38.628 38.460 0.039 0.000 0.991 126 Y HN 0.365 nan 8.280 nan 0.000 0.545 127 S N -1.181 114.713 115.700 0.324 0.000 2.562 127 S HA -0.056 4.429 4.470 0.025 0.000 0.221 127 S C 0.900 175.524 174.600 0.040 0.000 0.975 127 S CA 0.111 58.393 58.200 0.137 0.000 0.918 127 S CB -0.726 62.511 63.200 0.063 0.000 0.772 127 S HN 0.303 nan 8.310 nan 0.000 0.531 128 F N 2.341 122.365 119.950 0.123 0.000 2.696 128 F HA 0.384 4.923 4.527 0.020 0.000 0.296 128 F C 1.845 177.572 175.800 -0.122 0.000 1.181 128 F CA -0.557 57.544 58.000 0.169 0.000 1.411 128 F CB -0.186 38.983 39.000 0.282 0.000 1.014 128 F HN 0.345 nan 8.300 nan 0.000 0.512 129 E N 0.332 120.231 120.200 -0.502 0.000 2.204 129 E HA -0.085 4.280 4.350 0.025 0.000 0.194 129 E C 0.430 176.778 176.600 -0.420 0.000 0.989 129 E CA 0.841 56.526 56.400 -1.193 0.000 0.824 129 E CB 0.327 29.445 29.700 -0.970 0.000 0.756 129 E HN 0.342 nan 8.360 nan 0.000 0.477 130 S N -2.499 113.058 115.700 -0.237 0.000 2.587 130 S HA 0.062 4.547 4.470 0.025 0.000 0.269 130 S C 0.068 174.325 174.600 -0.573 0.000 1.154 130 S CA -0.593 57.462 58.200 -0.242 0.000 0.824 130 S CB 0.271 63.340 63.200 -0.219 0.000 1.118 130 S HN 0.232 nan 8.310 nan 0.000 0.462 131 Y N 1.281 120.914 120.300 -1.113 0.000 2.145 131 Y HA -0.027 4.541 4.550 0.029 0.000 0.286 131 Y C 2.067 177.570 175.900 -0.662 0.000 1.145 131 Y CA 2.319 59.550 58.100 -1.449 0.000 1.148 131 Y CB -0.328 37.405 38.460 -1.212 0.000 0.981 131 Y HN 0.844 nan 8.280 nan 0.000 0.507 132 E N 0.413 120.226 120.200 -0.646 0.000 2.085 132 E HA -0.253 4.112 4.350 0.025 0.000 0.194 132 E C 2.194 178.503 176.600 -0.485 0.000 0.994 132 E CA 2.013 58.093 56.400 -0.534 0.000 0.801 132 E CB -0.180 29.372 29.700 -0.246 0.000 0.743 132 E HN 0.646 nan 8.360 nan 0.000 0.453 133 Q N -0.533 119.019 119.800 -0.413 0.000 2.083 133 Q HA -0.025 4.330 4.340 0.025 0.000 0.198 133 Q C 2.220 177.999 176.000 -0.369 0.000 0.969 133 Q CA 1.214 56.825 55.803 -0.320 0.000 0.838 133 Q CB -0.133 28.461 28.738 -0.240 0.000 0.900 133 Q HN 0.302 nan 8.270 nan 0.000 0.436 134 A N 1.174 123.677 122.820 -0.527 0.000 1.902 134 A HA -0.253 4.082 4.320 0.025 0.000 0.217 134 A C 1.732 179.027 177.584 -0.481 0.000 1.181 134 A CA 1.935 53.585 52.037 -0.645 0.000 0.623 134 A CB -0.614 17.701 19.000 -1.141 0.000 0.818 134 A HN 0.352 nan 8.150 nan 0.000 0.443 135 D N -1.250 118.803 120.400 -0.577 0.000 2.117 135 D HA -0.152 4.503 4.640 0.025 0.000 0.198 135 D C 1.846 177.968 176.300 -0.297 0.000 0.982 135 D CA 1.626 55.371 54.000 -0.424 0.000 0.828 135 D CB -0.195 40.194 40.800 -0.685 0.000 0.967 135 D HN 0.281 nan 8.370 nan 0.000 0.464 136 M N -0.185 119.220 119.600 -0.326 0.000 2.117 136 M HA -0.044 4.451 4.480 0.025 0.000 0.262 136 M C 2.030 178.176 176.300 -0.258 0.000 1.065 136 M CA 1.409 56.555 55.300 -0.258 0.000 1.114 136 M CB -0.439 32.025 32.600 -0.226 0.000 1.361 136 M HN 0.171 nan 8.290 nan 0.000 0.408 137 M N -1.099 118.360 119.600 -0.235 0.000 2.394 137 M HA -0.103 4.392 4.480 0.025 0.000 0.264 137 M C 1.269 177.410 176.300 -0.265 0.000 1.073 137 M CA 1.096 56.283 55.300 -0.189 0.000 1.111 137 M CB -0.025 32.521 32.600 -0.090 0.000 1.401 137 M HN 0.387 nan 8.290 nan 0.000 0.448 138 L N 0.131 121.150 121.223 -0.339 0.000 2.162 138 L HA 0.010 4.365 4.340 0.025 0.000 0.205 138 L C 2.414 178.789 176.870 -0.825 0.000 1.086 138 L CA 1.545 56.087 54.840 -0.497 0.000 0.778 138 L CB -0.901 40.981 42.059 -0.295 0.000 0.928 138 L HN 0.299 nan 8.230 nan 0.000 0.446 139 R N -0.471 119.469 120.500 -0.933 0.000 2.083 139 R HA -0.190 4.165 4.340 0.025 0.000 0.237 139 R C 1.988 177.932 176.300 -0.593 0.000 1.137 139 R CA 1.700 57.129 56.100 -1.118 0.000 0.951 139 R CB -0.141 29.808 30.300 -0.586 0.000 0.851 139 R HN 0.384 nan 8.270 nan 0.000 0.434 140 N N 0.479 118.935 118.700 -0.405 0.000 2.104 140 N HA -0.158 4.597 4.740 0.025 0.000 0.190 140 N C 1.572 176.925 175.510 -0.262 0.000 1.024 140 N CA 1.655 54.548 53.050 -0.262 0.000 0.853 140 N CB -0.392 37.968 38.487 -0.212 0.000 1.008 140 N HN 0.347 nan 8.380 nan 0.000 0.424 141 A N -0.396 122.193 122.820 -0.384 0.000 1.930 141 A HA -0.095 4.240 4.320 0.025 0.000 0.217 141 A C 2.401 179.722 177.584 -0.439 0.000 1.175 141 A CA 1.322 53.089 52.037 -0.451 0.000 0.627 141 A CB -0.487 18.041 19.000 -0.787 0.000 0.815 141 A HN 0.459 nan 8.150 nan 0.000 0.443 142 C N -1.160 117.847 119.300 -0.488 0.000 2.800 142 C HA 0.131 4.606 4.460 0.025 0.000 0.379 142 C C 2.446 177.332 174.990 -0.173 0.000 1.304 142 C CA 0.433 59.243 59.018 -0.346 0.000 1.960 142 C CB -0.518 26.973 27.740 -0.414 0.000 2.599 142 C HN 0.870 nan 8.230 nan 0.000 0.578 143 E N 1.036 121.114 120.200 -0.205 0.000 2.204 143 E HA -0.156 4.209 4.350 0.025 0.000 0.194 143 E C 1.634 178.247 176.600 0.021 0.000 0.989 143 E CA 1.019 57.383 56.400 -0.061 0.000 0.824 143 E CB -0.118 29.544 29.700 -0.063 0.000 0.756 143 E HN 0.377 nan 8.360 nan 0.000 0.477 144 R N 0.519 121.060 120.500 0.068 0.000 2.334 144 R HA 0.314 4.669 4.340 0.025 0.000 0.216 144 R C 0.370 176.751 176.300 0.134 0.000 0.905 144 R CA -0.132 56.047 56.100 0.131 0.000 1.064 144 R CB -0.240 30.219 30.300 0.266 0.000 1.046 144 R HN 0.228 nan 8.270 nan 0.000 0.508 145 L N 1.557 122.842 121.223 0.104 0.000 2.490 145 L HA 0.010 4.365 4.340 0.025 0.000 0.274 145 L C 0.645 177.532 176.870 0.028 0.000 1.201 145 L CA 0.374 55.263 54.840 0.082 0.000 0.869 145 L CB 0.351 42.439 42.059 0.049 0.000 1.123 145 L HN -0.049 nan 8.230 nan 0.000 0.484 146 S N 3.756 119.462 115.700 0.009 0.000 2.593 146 S HA 0.189 4.674 4.470 0.025 0.000 0.269 146 S C -2.163 172.419 174.600 -0.030 0.000 1.334 146 S CA -0.915 57.273 58.200 -0.018 0.000 1.015 146 S CB 0.487 63.671 63.200 -0.027 0.000 0.912 146 S HN 0.438 nan 8.310 nan 0.000 0.541 147 P HA 0.121 nan 4.420 nan 0.000 0.263 147 P C 0.815 178.077 177.300 -0.063 0.000 1.195 147 P CA 0.818 63.898 63.100 -0.034 0.000 0.762 147 P CB -0.013 31.677 31.700 -0.018 0.000 0.799 148 G N 1.990 110.726 108.800 -0.108 0.000 2.199 148 G HA2 -0.175 3.800 3.960 0.025 0.000 0.254 148 G HA3 -0.175 3.800 3.960 0.025 0.000 0.254 148 G C 0.557 175.187 174.900 -0.450 0.000 0.982 148 G CA -0.073 44.908 45.100 -0.198 0.000 0.632 148 G HN 0.889 nan 8.290 nan 0.000 0.529 149 G N -0.816 107.799 108.800 -0.308 0.000 2.634 149 G HA2 0.555 4.530 3.960 0.025 0.000 0.255 149 G HA3 0.555 4.530 3.960 0.025 0.000 0.255 149 G C -0.579 174.070 174.900 -0.419 0.000 1.205 149 G CA -0.418 44.513 45.100 -0.281 0.000 0.884 149 G HN 0.453 nan 8.290 nan 0.000 0.549 150 Y N -1.183 119.190 120.300 0.122 0.000 2.462 150 Y HA 0.473 5.038 4.550 0.024 0.000 0.346 150 Y C -0.711 175.271 175.900 0.138 0.000 0.976 150 Y CA -0.987 57.169 58.100 0.093 0.000 1.044 150 Y CB 2.395 40.839 38.460 -0.027 0.000 1.230 150 Y HN 0.459 nan 8.280 nan 0.000 0.455 151 F N 6.231 126.284 119.950 0.171 0.000 2.375 151 F HA 0.692 5.233 4.527 0.023 0.000 0.361 151 F C -0.804 175.112 175.800 0.194 0.000 1.117 151 F CA -2.068 56.033 58.000 0.169 0.000 1.037 151 F CB 0.268 39.386 39.000 0.197 0.000 1.192 151 F HN 0.405 nan 8.300 nan 0.000 0.452 152 I N 3.447 123.881 120.570 -0.227 0.000 2.689 152 I HA 1.067 5.252 4.170 0.025 0.000 0.299 152 I C -0.314 175.360 176.117 -0.739 0.000 1.059 152 I CA -0.763 60.213 61.300 -0.541 0.000 1.055 152 I CB 2.041 39.720 38.000 -0.534 0.000 1.243 152 I HN 0.735 nan 8.210 nan 0.000 0.425 153 G N 2.490 110.462 108.800 -1.380 0.000 2.548 153 G HA2 0.692 4.667 3.960 0.025 0.000 0.301 153 G HA3 0.692 4.667 3.960 0.025 0.000 0.301 153 G C -1.407 172.672 174.900 -1.367 0.000 1.349 153 G CA -0.345 43.878 45.100 -1.462 0.000 0.792 153 G HN 0.923 nan 8.290 nan 0.000 0.481 154 T N -2.563 111.499 114.554 -0.820 0.000 3.172 154 T HA 0.701 5.066 4.350 0.025 0.000 0.320 154 T C -0.848 173.687 174.700 -0.276 0.000 1.085 154 T CA -0.536 61.217 62.100 -0.578 0.000 1.052 154 T CB 1.787 70.059 68.868 -0.993 0.000 1.107 154 T HN 1.050 nan 8.240 nan 0.000 0.458 155 T N 2.625 117.191 114.554 0.021 0.000 2.853 155 T HA 0.657 5.022 4.350 0.025 0.000 0.311 155 T C -3.060 171.680 174.700 0.068 0.000 1.307 155 T CA -1.452 60.755 62.100 0.178 0.000 1.019 155 T CB 1.740 70.842 68.868 0.390 0.000 1.264 155 T HN 0.393 nan 8.240 nan 0.000 0.497 156 P HA 0.150 nan 4.420 nan 0.000 0.266 156 P C -0.754 176.466 177.300 -0.134 0.000 1.195 156 P CA -0.237 62.660 63.100 -0.339 0.000 0.768 156 P CB 0.296 31.724 31.700 -0.454 0.000 0.838 157 N N 1.719 120.339 118.700 -0.133 0.000 2.405 157 N HA -0.010 4.745 4.740 0.025 0.000 0.260 157 N C 1.122 176.636 175.510 0.007 0.000 1.152 157 N CA 0.299 53.347 53.050 -0.002 0.000 0.948 157 N CB 0.311 38.802 38.487 0.007 0.000 1.111 157 N HN 0.281 nan 8.380 nan 0.000 0.485 158 S N 3.577 119.302 115.700 0.042 0.000 2.402 158 S HA -0.107 4.379 4.470 0.025 0.000 0.229 158 S C 1.715 176.249 174.600 -0.110 0.000 1.021 158 S CA 0.666 58.837 58.200 -0.049 0.000 0.974 158 S CB -0.520 62.642 63.200 -0.063 0.000 0.800 158 S HN 0.519 nan 8.310 nan 0.000 0.484 159 F N 2.125 122.056 119.950 -0.031 0.000 2.134 159 F HA 0.046 4.584 4.527 0.018 0.000 0.299 159 F C 2.814 178.563 175.800 -0.085 0.000 1.097 159 F CA 1.426 59.397 58.000 -0.048 0.000 1.264 159 F CB -0.472 38.509 39.000 -0.031 0.000 1.001 159 F HN 0.263 nan 8.300 nan 0.000 0.479 160 E N 0.615 120.877 120.200 0.104 0.000 2.152 160 E HA -0.101 4.264 4.350 0.025 0.000 0.192 160 E C 2.073 178.644 176.600 -0.049 0.000 0.983 160 E CA 0.826 57.232 56.400 0.010 0.000 0.818 160 E CB -0.326 29.378 29.700 0.008 0.000 0.758 160 E HN 0.360 nan 8.360 nan 0.000 0.467 161 L N 0.017 121.229 121.223 -0.017 0.000 1.994 161 L HA -0.173 4.183 4.340 0.025 0.000 0.208 161 L C 2.414 179.236 176.870 -0.080 0.000 1.071 161 L CA 1.311 56.207 54.840 0.094 0.000 0.745 161 L CB -0.429 41.696 42.059 0.110 0.000 0.892 161 L HN 0.221 nan 8.230 nan 0.000 0.431 162 I N -0.873 119.566 120.570 -0.219 0.000 2.202 162 I HA -0.297 3.888 4.170 0.025 0.000 0.242 162 I C 2.822 178.757 176.117 -0.303 0.000 1.091 162 I CA 1.013 62.074 61.300 -0.398 0.000 1.368 162 I CB -0.434 37.239 38.000 -0.545 0.000 1.058 162 I HN 0.246 nan 8.210 nan 0.000 0.410 163 R N 1.370 121.743 120.500 -0.211 0.000 2.133 163 R HA -0.245 4.110 4.340 0.025 0.000 0.245 163 R C 2.436 178.572 176.300 -0.273 0.000 1.137 163 R CA 2.051 58.047 56.100 -0.173 0.000 0.947 163 R CB -0.199 30.043 30.300 -0.097 0.000 0.865 163 R HN 0.340 nan 8.270 nan 0.000 0.437 164 R N -0.102 120.130 120.500 -0.445 0.000 2.119 164 R HA -0.084 4.271 4.340 0.025 0.000 0.222 164 R C 2.330 178.115 176.300 -0.858 0.000 1.088 164 R CA 0.807 56.450 56.100 -0.761 0.000 0.984 164 R CB -0.357 29.224 30.300 -1.199 0.000 0.884 164 R HN 0.188 nan 8.270 nan 0.000 0.447 165 L N 1.836 122.658 121.223 -0.669 0.000 2.012 165 L HA -0.172 4.183 4.340 0.025 0.000 0.210 165 L C 1.730 178.500 176.870 -0.168 0.000 1.073 165 L CA 1.880 56.555 54.840 -0.275 0.000 0.748 165 L CB -0.284 41.558 42.059 -0.361 0.000 0.891 165 L HN 0.121 nan 8.230 nan 0.000 0.431 166 E N -0.819 119.273 120.200 -0.181 0.000 2.208 166 E HA -0.102 4.263 4.350 0.025 0.000 0.193 166 E C 2.075 178.623 176.600 -0.086 0.000 0.988 166 E CA 0.821 57.160 56.400 -0.102 0.000 0.828 166 E CB -0.207 29.439 29.700 -0.090 0.000 0.763 166 E HN 0.626 nan 8.360 nan 0.000 0.478 167 A N 1.191 123.938 122.820 -0.122 0.000 2.066 167 A HA -0.043 4.292 4.320 0.025 0.000 0.218 167 A C 1.585 179.132 177.584 -0.060 0.000 1.157 167 A CA 0.374 52.357 52.037 -0.091 0.000 0.670 167 A CB -0.000 18.931 19.000 -0.116 0.000 0.804 167 A HN 0.133 nan 8.150 nan 0.000 0.453 168 S N -1.348 114.317 115.700 -0.058 0.000 2.601 168 S HA 0.440 4.926 4.470 0.025 0.000 0.271 168 S C 1.193 175.804 174.600 0.018 0.000 1.305 168 S CA 0.517 58.721 58.200 0.007 0.000 1.022 168 S CB 1.122 64.373 63.200 0.085 0.000 0.940 168 S HN 0.631 nan 8.310 nan 0.000 0.525 169 E N 1.417 121.634 120.200 0.029 0.000 2.427 169 E HA 0.129 4.495 4.350 0.025 0.000 0.196 169 E C 1.026 177.647 176.600 0.035 0.000 1.028 169 E CA 1.189 57.603 56.400 0.024 0.000 0.864 169 E CB -0.568 29.145 29.700 0.020 0.000 0.813 169 E HN 0.869 nan 8.360 nan 0.000 0.514 170 T N -3.541 111.048 114.554 0.057 0.000 2.591 170 T HA 0.353 4.718 4.350 0.025 0.000 0.274 170 T C 0.653 175.414 174.700 0.101 0.000 0.945 170 T CA 0.109 62.249 62.100 0.067 0.000 1.087 170 T CB 1.116 70.022 68.868 0.063 0.000 1.416 170 T HN 0.066 nan 8.240 nan 0.000 0.514 171 E N 0.373 120.645 120.200 0.120 0.000 2.476 171 E HA 0.214 4.579 4.350 0.025 0.000 0.191 171 E C -0.101 176.656 176.600 0.261 0.000 1.064 171 E CA -0.221 56.290 56.400 0.184 0.000 0.866 171 E CB 0.030 29.838 29.700 0.181 0.000 0.952 171 E HN 0.355 nan 8.360 nan 0.000 0.492 172 S N 0.172 115.997 115.700 0.209 0.000 2.568 172 S HA 0.750 5.236 4.470 0.025 0.000 0.293 172 S C -0.821 173.921 174.600 0.236 0.000 1.089 172 S CA -0.762 57.514 58.200 0.127 0.000 0.945 172 S CB 0.986 64.204 63.200 0.029 0.000 1.077 172 S HN 0.347 nan 8.310 nan 0.000 0.485 173 F N -1.471 118.486 119.950 0.011 0.000 2.741 173 F HA 0.914 5.456 4.527 0.025 0.000 0.311 173 F C -0.116 175.561 175.800 -0.204 0.000 1.149 173 F CA -0.507 57.464 58.000 -0.048 0.000 0.930 173 F CB 0.943 39.951 39.000 0.015 0.000 1.312 173 F HN 0.948 nan 8.300 nan 0.000 0.450 174 G N 1.109 109.825 108.800 -0.140 0.000 2.359 174 G HA2 0.384 4.359 3.960 0.025 0.000 0.293 174 G HA3 0.384 4.359 3.960 0.025 0.000 0.293 174 G C -2.268 172.396 174.900 -0.394 0.000 1.300 174 G CA -0.428 44.256 45.100 -0.693 0.000 0.888 174 G HN 1.326 nan 8.290 nan 0.000 0.541 175 N N -1.456 116.959 118.700 -0.476 0.000 3.312 175 N HA 0.441 5.196 4.740 0.025 0.000 0.361 175 N C 1.122 176.537 175.510 -0.157 0.000 1.476 175 N CA 0.230 53.181 53.050 -0.165 0.000 0.669 175 N CB 0.260 38.747 38.487 -0.000 0.000 1.629 175 N HN 0.619 nan 8.380 nan 0.000 0.612 176 E N -0.138 120.025 120.200 -0.063 0.000 2.427 176 E HA 0.028 4.394 4.350 0.025 0.000 0.196 176 E C 1.135 177.716 176.600 -0.030 0.000 1.028 176 E CA 0.688 57.059 56.400 -0.049 0.000 0.864 176 E CB -0.227 29.460 29.700 -0.022 0.000 0.813 176 E HN 0.692 nan 8.360 nan 0.000 0.514 177 I N -0.231 120.343 120.570 0.008 0.000 2.556 177 I HA 0.014 4.200 4.170 0.025 0.000 0.251 177 I C 0.917 177.083 176.117 0.083 0.000 1.105 177 I CA 0.399 61.741 61.300 0.069 0.000 1.436 177 I CB 0.205 38.285 38.000 0.133 0.000 1.139 177 I HN 0.038 nan 8.210 nan 0.000 0.438 178 Y N -0.813 119.418 120.300 -0.114 0.000 2.576 178 Y HA 0.673 5.238 4.550 0.025 0.000 0.346 178 Y C -0.916 174.809 175.900 -0.292 0.000 1.018 178 Y CA -0.952 56.991 58.100 -0.262 0.000 1.050 178 Y CB 1.438 39.690 38.460 -0.347 0.000 1.280 178 Y HN -0.343 nan 8.280 nan 0.000 0.474 179 T N 2.822 117.068 114.554 -0.513 0.000 2.881 179 T HA 0.511 4.876 4.350 0.025 0.000 0.290 179 T C -1.344 173.068 174.700 -0.480 0.000 1.000 179 T CA -0.653 61.116 62.100 -0.552 0.000 0.978 179 T CB 1.506 70.167 68.868 -0.345 0.000 0.997 179 T HN 0.610 nan 8.240 nan 0.000 0.443 180 V N 3.703 123.265 119.914 -0.587 0.000 2.427 180 V HA 0.569 4.704 4.120 0.025 0.000 0.286 180 V C 0.085 175.963 176.094 -0.360 0.000 1.034 180 V CA -0.661 61.345 62.300 -0.491 0.000 0.893 180 V CB 1.622 32.980 31.823 -0.776 0.000 0.982 180 V HN 0.727 nan 8.190 nan 0.000 0.452 181 K N 4.539 124.880 120.400 -0.098 0.000 2.616 181 K HA 0.451 4.786 4.320 0.025 0.000 0.241 181 K C -1.234 175.440 176.600 0.123 0.000 0.961 181 K CA -0.524 55.779 56.287 0.027 0.000 0.942 181 K CB 0.745 33.241 32.500 -0.006 0.000 1.153 181 K HN 0.450 nan 8.250 nan 0.000 0.452 182 F N 2.505 122.534 119.950 0.132 0.000 2.518 182 F HA -0.009 4.533 4.527 0.024 0.000 0.359 182 F C 2.044 177.924 175.800 0.133 0.000 1.118 182 F CA 0.445 58.559 58.000 0.190 0.000 1.287 182 F CB 1.155 40.284 39.000 0.215 0.000 1.132 182 F HN 0.625 nan 8.300 nan 0.000 0.587 183 Q N 2.770 122.732 119.800 0.269 0.000 2.079 183 Q HA -0.030 4.326 4.340 0.025 0.000 0.200 183 Q C 0.435 176.546 176.000 0.185 0.000 0.974 183 Q CA 1.796 57.706 55.803 0.179 0.000 0.840 183 Q CB 0.146 28.967 28.738 0.139 0.000 0.898 183 Q HN 0.630 nan 8.270 nan 0.000 0.430 184 K N 0.529 121.070 120.400 0.235 0.000 2.443 184 K HA 0.562 4.897 4.320 0.025 0.000 0.251 184 K C -1.509 175.173 176.600 0.135 0.000 0.972 184 K CA -0.655 55.719 56.287 0.145 0.000 0.833 184 K CB 1.762 34.310 32.500 0.081 0.000 1.317 184 K HN 0.175 nan 8.250 nan 0.000 0.441 185 K N -0.550 119.856 120.400 0.010 0.000 2.422 185 K HA 0.603 4.939 4.320 0.025 0.000 0.251 185 K C 0.676 177.161 176.600 -0.191 0.000 0.933 185 K CA 0.338 56.587 56.287 -0.064 0.000 0.798 185 K CB 1.643 34.145 32.500 0.003 0.000 1.238 185 K HN 1.384 nan 8.250 nan 0.000 0.428 186 G N 2.336 110.921 108.800 -0.358 0.000 2.217 186 G HA2 -0.222 3.753 3.960 0.025 0.000 0.246 186 G HA3 -0.222 3.753 3.960 0.025 0.000 0.246 186 G C -0.465 174.011 174.900 -0.706 0.000 0.990 186 G CA 0.477 45.335 45.100 -0.403 0.000 0.627 186 G HN 0.674 nan 8.290 nan 0.000 0.522 187 D N -0.258 119.608 120.400 -0.889 0.000 2.481 187 D HA 0.609 5.264 4.640 0.025 0.000 0.246 187 D C -0.697 175.187 176.300 -0.692 0.000 1.109 187 D CA -0.757 52.878 54.000 -0.608 0.000 0.845 187 D CB 0.484 41.137 40.800 -0.245 0.000 1.160 187 D HN 0.263 nan 8.370 nan 0.000 0.534 188 Y N 3.884 124.184 120.300 -0.001 0.000 2.562 188 Y HA 0.311 4.871 4.550 0.018 0.000 0.363 188 Y C -1.691 174.199 175.900 -0.017 0.000 0.991 188 Y CA -1.779 56.324 58.100 0.004 0.000 1.121 188 Y CB 0.647 39.069 38.460 -0.065 0.000 1.159 188 Y HN 0.194 nan 8.280 nan 0.000 0.651 189 P HA 0.084 nan 4.420 nan 0.000 0.270 189 P C 1.005 178.329 177.300 0.040 0.000 1.223 189 P CA -0.186 62.960 63.100 0.076 0.000 0.785 189 P CB 1.623 33.390 31.700 0.112 0.000 0.923 190 L N -0.231 120.946 121.223 -0.077 0.000 2.012 190 L HA -0.117 4.238 4.340 0.025 0.000 0.210 190 L C 0.729 177.339 176.870 -0.434 0.000 1.073 190 L CA 1.602 56.237 54.840 -0.342 0.000 0.748 190 L CB -0.501 41.228 42.059 -0.550 0.000 0.891 190 L HN 0.280 nan 8.230 nan 0.000 0.431 191 F N -1.341 118.741 119.950 0.219 0.000 2.495 191 F HA 0.566 5.110 4.527 0.028 0.000 0.327 191 F C 0.965 176.860 175.800 0.159 0.000 1.103 191 F CA -0.444 57.680 58.000 0.208 0.000 0.949 191 F CB 1.613 40.683 39.000 0.118 0.000 1.142 191 F HN 0.019 nan 8.300 nan 0.000 0.457 192 G N 0.519 109.509 108.800 0.316 0.000 2.141 192 G HA2 -0.268 3.707 3.960 0.025 0.000 0.231 192 G HA3 -0.268 3.707 3.960 0.025 0.000 0.231 192 G C -0.156 175.042 174.900 0.498 0.000 0.984 192 G CA -0.372 44.898 45.100 0.284 0.000 0.660 192 G HN 0.892 nan 8.290 nan 0.000 0.525 193 C N 1.756 121.361 119.300 0.508 0.000 2.459 193 C HA 0.594 5.069 4.460 0.025 0.000 0.358 193 C C 1.023 176.292 174.990 0.465 0.000 1.162 193 C CA -0.689 58.606 59.018 0.462 0.000 1.559 193 C CB -1.242 26.760 27.740 0.437 0.000 2.132 193 C HN 0.396 nan 8.230 nan 0.000 0.536 194 K N 4.610 125.213 120.400 0.338 0.000 2.234 194 K HA 0.502 4.837 4.320 0.025 0.000 0.282 194 K C -0.657 175.923 176.600 -0.033 0.000 1.039 194 K CA -0.241 56.064 56.287 0.030 0.000 0.928 194 K CB 0.582 33.112 32.500 0.049 0.000 1.039 194 K HN 0.806 nan 8.250 nan 0.000 0.470 195 Y N -0.148 119.919 120.300 -0.388 0.000 2.581 195 Y HA 0.498 5.062 4.550 0.024 0.000 0.345 195 Y C -1.004 174.724 175.900 -0.287 0.000 1.036 195 Y CA -1.380 56.431 58.100 -0.480 0.000 1.042 195 Y CB 1.279 39.088 38.460 -1.085 0.000 1.289 195 Y HN 0.350 nan 8.280 nan 0.000 0.471 196 D N 1.639 121.966 120.400 -0.122 0.000 2.181 196 D HA 0.300 4.955 4.640 0.025 0.000 0.248 196 D C -1.726 174.639 176.300 0.108 0.000 1.020 196 D CA -0.073 53.881 54.000 -0.077 0.000 0.891 196 D CB 2.337 43.112 40.800 -0.042 0.000 1.187 196 D HN 0.608 nan 8.370 nan 0.000 0.443 197 F N 1.247 121.173 119.950 -0.040 0.000 2.959 197 F HA 0.230 4.772 4.527 0.025 0.000 0.379 197 F C 0.225 176.063 175.800 0.063 0.000 1.215 197 F CA -0.460 57.577 58.000 0.062 0.000 1.190 197 F CB -0.171 38.905 39.000 0.128 0.000 1.574 197 F HN 0.389 nan 8.300 nan 0.000 0.575 205 V N 0.209 120.181 119.914 0.097 0.000 2.713 205 V HA 0.971 5.107 4.120 0.025 0.000 0.307 205 V C -2.360 173.770 176.094 0.061 0.000 1.052 205 V CA -2.408 59.938 62.300 0.076 0.000 0.967 205 V CB 1.426 33.279 31.823 0.050 0.000 1.019 205 V HN 0.341 nan 8.190 nan 0.000 0.459 206 P HA 0.360 nan 4.420 nan 0.000 0.271 206 P C -0.717 176.402 177.300 -0.301 0.000 1.220 206 P CA 0.164 63.127 63.100 -0.229 0.000 0.768 206 P CB 0.430 31.977 31.700 -0.254 0.000 0.848 207 E N 1.783 121.574 120.200 -0.682 0.000 2.264 207 E HA 0.612 4.978 4.350 0.025 0.000 0.260 207 E C -0.846 175.137 176.600 -1.027 0.000 0.961 207 E CA -0.629 55.314 56.400 -0.761 0.000 0.834 207 E CB 1.143 30.351 29.700 -0.822 0.000 1.230 207 E HN 0.261 nan 8.360 nan 0.000 0.412 208 F N 0.611 120.490 119.950 -0.118 0.000 2.540 208 F HA 0.286 4.827 4.527 0.024 0.000 0.317 208 F C -0.263 175.680 175.800 0.238 0.000 1.104 208 F CA -1.158 56.909 58.000 0.112 0.000 0.913 208 F CB 1.026 40.162 39.000 0.226 0.000 1.170 208 F HN 0.227 nan 8.300 nan 0.000 0.450 209 L N 3.128 124.635 121.223 0.473 0.000 2.578 209 L HA 0.168 4.523 4.340 0.025 0.000 0.279 209 L C -0.454 176.453 176.870 0.063 0.000 1.227 209 L CA 0.468 55.489 54.840 0.302 0.000 0.900 209 L CB 0.308 42.544 42.059 0.295 0.000 1.144 209 L HN 0.412 nan 8.230 nan 0.000 0.496 210 V N 6.598 126.451 119.914 -0.102 0.000 2.293 210 V HA 0.142 4.278 4.120 0.025 0.000 0.275 210 V C -0.534 175.442 176.094 -0.196 0.000 1.021 210 V CA -0.616 61.394 62.300 -0.484 0.000 0.815 210 V CB 0.642 32.201 31.823 -0.439 0.000 1.025 210 V HN 0.572 nan 8.190 nan 0.000 0.448 211 Y N 4.602 124.723 120.300 -0.299 0.000 2.531 211 Y HA 0.129 4.693 4.550 0.023 0.000 0.347 211 Y C 1.011 176.900 175.900 -0.019 0.000 1.024 211 Y CA -0.124 57.898 58.100 -0.130 0.000 1.306 211 Y CB 0.664 39.045 38.460 -0.132 0.000 1.149 211 Y HN 0.686 nan 8.280 nan 0.000 0.527 212 F N 7.978 127.725 119.950 -0.338 0.000 2.134 212 F HA -0.057 4.484 4.527 0.024 0.000 0.299 212 F C -0.908 174.808 175.800 -0.140 0.000 1.097 212 F CA 1.055 58.952 58.000 -0.172 0.000 1.264 212 F CB -1.051 37.918 39.000 -0.052 0.000 1.001 212 F HN 0.485 nan 8.300 nan 0.000 0.479 213 P HA -0.237 nan 4.420 nan 0.000 0.216 213 P C 1.894 179.167 177.300 -0.045 0.000 1.154 213 P CA 1.520 64.543 63.100 -0.128 0.000 0.865 213 P CB -0.150 31.504 31.700 -0.075 0.000 0.789 214 L N -1.319 119.939 121.223 0.058 0.000 2.056 214 L HA -0.091 4.264 4.340 0.025 0.000 0.207 214 L C 2.193 179.110 176.870 0.079 0.000 1.078 214 L CA 1.539 56.465 54.840 0.144 0.000 0.749 214 L CB -1.361 40.846 42.059 0.247 0.000 0.901 214 L HN -0.144 nan 8.230 nan 0.000 0.433 215 L N -0.011 121.171 121.223 -0.067 0.000 2.017 215 L HA -0.226 4.129 4.340 0.025 0.000 0.208 215 L C 2.439 179.146 176.870 -0.272 0.000 1.073 215 L CA 1.921 56.690 54.840 -0.119 0.000 0.745 215 L CB -0.931 40.965 42.059 -0.271 0.000 0.894 215 L HN 0.467 nan 8.230 nan 0.000 0.432 216 N N -0.107 118.345 118.700 -0.414 0.000 2.036 216 N HA -0.298 4.458 4.740 0.025 0.000 0.195 216 N C 1.926 177.426 175.510 -0.017 0.000 1.037 216 N CA 1.985 54.965 53.050 -0.116 0.000 0.855 216 N CB -0.145 38.269 38.487 -0.123 0.000 1.033 216 N HN 0.428 nan 8.380 nan 0.000 0.423 217 E N 0.291 120.486 120.200 -0.008 0.000 2.077 217 E HA -0.048 4.317 4.350 0.025 0.000 0.193 217 E C 2.241 178.853 176.600 0.021 0.000 0.989 217 E CA 1.212 57.632 56.400 0.033 0.000 0.800 217 E CB -0.237 29.501 29.700 0.063 0.000 0.746 217 E HN 0.445 nan 8.360 nan 0.000 0.452 218 M N -0.758 118.860 119.600 0.029 0.000 2.229 218 M HA -0.075 4.420 4.480 0.025 0.000 0.264 218 M C 2.068 178.360 176.300 -0.012 0.000 1.063 218 M CA 1.353 56.683 55.300 0.050 0.000 1.114 218 M CB -0.079 32.599 32.600 0.130 0.000 1.387 218 M HN 0.192 nan 8.290 nan 0.000 0.420 219 A N 0.198 122.961 122.820 -0.094 0.000 2.168 219 A HA -0.079 4.256 4.320 0.025 0.000 0.215 219 A C 1.927 179.482 177.584 -0.048 0.000 1.152 219 A CA 0.908 52.869 52.037 -0.126 0.000 0.716 219 A CB -0.395 18.285 19.000 -0.532 0.000 0.794 219 A HN 0.362 nan 8.150 nan 0.000 0.465 220 K N 0.395 120.771 120.400 -0.039 0.000 2.283 220 K HA -0.138 4.197 4.320 0.025 0.000 0.202 220 K C 1.761 178.296 176.600 -0.108 0.000 1.048 220 K CA 1.218 57.489 56.287 -0.027 0.000 0.948 220 K CB -0.175 32.324 32.500 -0.003 0.000 0.742 220 K HN 0.594 nan 8.250 nan 0.000 0.458 221 K N 0.747 121.006 120.400 -0.235 0.000 2.147 221 K HA -0.138 4.197 4.320 0.025 0.000 0.205 221 K C 0.471 176.677 176.600 -0.656 0.000 1.049 221 K CA 1.175 57.171 56.287 -0.485 0.000 0.936 221 K CB 0.056 32.155 32.500 -0.668 0.000 0.722 221 K HN 0.123 nan 8.250 nan 0.000 0.446 222 Y N 0.708 120.965 120.300 -0.071 0.000 2.746 222 Y HA 0.223 4.789 4.550 0.026 0.000 0.312 222 Y C -0.037 175.834 175.900 -0.048 0.000 1.117 222 Y CA -0.724 57.331 58.100 -0.075 0.000 1.324 222 Y CB -0.207 38.179 38.460 -0.122 0.000 1.173 222 Y HN 0.110 nan 8.280 nan 0.000 0.529 223 N N 1.005 119.721 118.700 0.027 0.000 2.740 223 N HA -0.171 4.584 4.740 0.025 0.000 0.248 223 N C -1.177 174.375 175.510 0.070 0.000 1.062 223 N CA 0.581 53.654 53.050 0.038 0.000 0.704 223 N CB -0.628 37.878 38.487 0.033 0.000 0.968 223 N HN 0.181 nan 8.380 nan 0.000 0.547 224 M N -0.103 119.549 119.600 0.088 0.000 2.311 224 M HA 0.448 4.943 4.480 0.025 0.000 0.325 224 M C 0.686 177.118 176.300 0.219 0.000 1.061 224 M CA -0.592 54.799 55.300 0.152 0.000 0.957 224 M CB 1.352 34.029 32.600 0.129 0.000 1.646 224 M HN 0.185 nan 8.290 nan 0.000 0.434 225 K N 2.326 122.883 120.400 0.262 0.000 2.221 225 K HA 0.681 5.016 4.320 0.025 0.000 0.258 225 K C -0.809 175.989 176.600 0.330 0.000 0.944 225 K CA -0.870 55.577 56.287 0.266 0.000 0.823 225 K CB 1.585 34.185 32.500 0.167 0.000 1.113 225 K HN 0.770 nan 8.250 nan 0.000 0.431 226 L N 3.496 124.876 121.223 0.262 0.000 2.513 226 L HA 0.111 4.466 4.340 0.025 0.000 0.272 226 L C 1.197 178.062 176.870 -0.008 0.000 1.187 226 L CA 0.395 55.193 54.840 -0.070 0.000 0.895 226 L CB 0.618 42.630 42.059 -0.077 0.000 1.147 226 L HN 0.572 nan 8.230 nan 0.000 0.483 227 V N 5.283 125.150 119.914 -0.077 0.000 2.283 227 V HA 0.009 4.145 4.120 0.025 0.000 0.239 227 V C -0.125 176.008 176.094 0.066 0.000 1.035 227 V CA 1.357 63.672 62.300 0.025 0.000 1.018 227 V CB -0.702 31.150 31.823 0.049 0.000 0.658 227 V HN 0.887 nan 8.190 nan 0.000 0.459 228 Y N -0.907 119.395 120.300 0.005 0.000 2.592 228 Y HA 0.684 5.248 4.550 0.024 0.000 0.334 228 Y C -0.927 174.922 175.900 -0.085 0.000 1.136 228 Y CA -2.464 55.628 58.100 -0.014 0.000 1.042 228 Y CB 1.166 39.654 38.460 0.045 0.000 1.325 228 Y HN 0.067 nan 8.280 nan 0.000 0.457 229 K N 3.235 123.727 120.400 0.154 0.000 2.376 229 K HA 0.650 4.985 4.320 0.025 0.000 0.257 229 K C -1.731 174.857 176.600 -0.020 0.000 0.939 229 K CA -0.695 55.547 56.287 -0.076 0.000 0.809 229 K CB 1.500 33.626 32.500 -0.623 0.000 1.121 229 K HN 0.925 nan 8.250 nan 0.000 0.425 230 K N 1.911 122.323 120.400 0.020 0.000 2.426 230 K HA 0.219 4.554 4.320 0.025 0.000 0.251 230 K C -0.505 176.134 176.600 0.065 0.000 0.941 230 K CA -0.922 55.375 56.287 0.017 0.000 0.808 230 K CB 2.068 34.597 32.500 0.047 0.000 1.265 230 K HN 0.848 nan 8.250 nan 0.000 0.432 231 T N -1.116 113.486 114.554 0.080 0.000 2.856 231 T HA 0.078 4.443 4.350 0.025 0.000 0.306 231 T C 1.185 176.108 174.700 0.371 0.000 1.062 231 T CA -0.234 61.969 62.100 0.172 0.000 1.083 231 T CB 0.176 69.112 68.868 0.114 0.000 0.984 231 T HN 0.328 nan 8.240 nan 0.000 0.542 232 F N 0.704 120.770 119.950 0.194 0.000 2.120 232 F HA -0.022 4.520 4.527 0.025 0.000 0.300 232 F C 2.256 178.330 175.800 0.456 0.000 1.095 232 F CA 0.844 59.046 58.000 0.338 0.000 1.249 232 F CB -0.902 38.342 39.000 0.407 0.000 0.995 232 F HN 0.495 nan 8.300 nan 0.000 0.480 233 L N -0.660 120.866 121.223 0.505 0.000 2.046 233 L HA -0.224 4.131 4.340 0.025 0.000 0.208 233 L C 2.308 179.360 176.870 0.303 0.000 1.077 233 L CA 1.517 56.571 54.840 0.357 0.000 0.747 233 L CB -0.610 41.549 42.059 0.167 0.000 0.896 233 L HN 0.172 nan 8.230 nan 0.000 0.432 234 E N -0.620 119.716 120.200 0.227 0.000 2.072 234 E HA -0.237 4.129 4.350 0.025 0.000 0.191 234 E C 1.964 178.646 176.600 0.137 0.000 0.985 234 E CA 1.230 57.707 56.400 0.129 0.000 0.801 234 E CB -0.100 29.641 29.700 0.069 0.000 0.750 234 E HN 0.317 nan 8.360 nan 0.000 0.452 235 F N 0.561 120.543 119.950 0.053 0.000 2.051 235 F HA -0.270 4.272 4.527 0.025 0.000 0.296 235 F C 2.250 178.095 175.800 0.075 0.000 1.122 235 F CA 1.601 59.587 58.000 -0.023 0.000 1.201 235 F CB -0.533 38.428 39.000 -0.065 0.000 0.978 235 F HN 0.029 nan 8.300 nan 0.000 0.472 236 Y N 1.636 122.142 120.300 0.342 0.000 1.997 236 Y HA -0.362 4.203 4.550 0.025 0.000 0.265 236 Y C 2.425 178.437 175.900 0.186 0.000 1.193 236 Y CA 2.573 60.919 58.100 0.409 0.000 1.106 236 Y CB -0.827 38.012 38.460 0.632 0.000 0.940 236 Y HN 0.167 nan 8.280 nan 0.000 0.494 237 E N -0.476 119.668 120.200 -0.094 0.000 2.208 237 E HA -0.144 4.221 4.350 0.025 0.000 0.193 237 E C 2.398 178.864 176.600 -0.224 0.000 0.988 237 E CA 1.201 57.450 56.400 -0.253 0.000 0.828 237 E CB -0.209 29.453 29.700 -0.065 0.000 0.763 237 E HN 0.815 nan 8.360 nan 0.000 0.478 238 E N 1.871 121.947 120.200 -0.207 0.000 2.051 238 E HA -0.109 4.256 4.350 0.025 0.000 0.189 238 E C 1.897 178.324 176.600 -0.289 0.000 0.979 238 E CA 0.805 57.062 56.400 -0.240 0.000 0.803 238 E CB -0.328 29.211 29.700 -0.269 0.000 0.761 238 E HN -0.030 nan 8.360 nan 0.000 0.451 239 K N -0.574 119.597 120.400 -0.381 0.000 2.243 239 K HA 0.129 4.464 4.320 0.025 0.000 0.201 239 K C 2.408 178.931 176.600 -0.129 0.000 1.051 239 K CA 1.124 57.186 56.287 -0.374 0.000 0.970 239 K CB -0.662 31.407 32.500 -0.718 0.000 0.755 239 K HN 0.513 nan 8.250 nan 0.000 0.465 240 I N 1.887 122.380 120.570 -0.129 0.000 2.423 240 I HA -0.217 3.968 4.170 0.025 0.000 0.254 240 I C 2.123 178.173 176.117 -0.113 0.000 1.151 240 I CA 1.739 62.961 61.300 -0.129 0.000 1.421 240 I CB -1.070 36.701 38.000 -0.381 0.000 1.079 240 I HN 0.195 nan 8.210 nan 0.000 0.431 241 K N 0.751 121.066 120.400 -0.142 0.000 2.283 241 K HA -0.117 4.218 4.320 0.025 0.000 0.202 241 K C 0.860 177.409 176.600 -0.085 0.000 1.048 241 K CA 0.954 57.175 56.287 -0.110 0.000 0.948 241 K CB -0.260 32.169 32.500 -0.119 0.000 0.742 241 K HN 0.684 nan 8.250 nan 0.000 0.458 242 N N 1.724 120.372 118.700 -0.086 0.000 2.401 242 N HA -0.049 4.706 4.740 0.025 0.000 0.255 242 N C 0.335 175.830 175.510 -0.026 0.000 1.110 242 N CA 0.026 53.038 53.050 -0.064 0.000 0.949 242 N CB 0.842 39.277 38.487 -0.088 0.000 1.110 242 N HN 0.004 nan 8.380 nan 0.000 0.490 243 N N 2.571 121.257 118.700 -0.023 0.000 2.137 243 N HA -0.234 4.521 4.740 0.025 0.000 0.190 243 N C 0.932 176.450 175.510 0.014 0.000 1.017 243 N CA 1.880 54.926 53.050 -0.008 0.000 0.859 243 N CB 0.182 38.661 38.487 -0.013 0.000 1.002 243 N HN 0.492 nan 8.380 nan 0.000 0.428 244 E N -0.441 119.765 120.200 0.011 0.000 2.106 244 E HA -0.047 4.318 4.350 0.025 0.000 0.192 244 E C 1.680 178.326 176.600 0.076 0.000 0.984 244 E CA 1.017 57.433 56.400 0.027 0.000 0.806 244 E CB -0.560 29.141 29.700 0.003 0.000 0.750 244 E HN 0.590 nan 8.360 nan 0.000 0.458 245 N N 0.234 118.991 118.700 0.094 0.000 2.244 245 N HA -0.070 4.685 4.740 0.025 0.000 0.183 245 N C 1.710 177.460 175.510 0.399 0.000 1.016 245 N CA 1.010 54.212 53.050 0.253 0.000 0.866 245 N CB -0.231 38.357 38.487 0.168 0.000 0.980 245 N HN 0.262 nan 8.380 nan 0.000 0.430 246 K N 0.158 120.660 120.400 0.170 0.000 2.076 246 K HA 0.040 4.375 4.320 0.025 0.000 0.204 246 K C 1.637 178.249 176.600 0.020 0.000 1.051 246 K CA 0.653 56.972 56.287 0.053 0.000 0.949 246 K CB 0.117 32.620 32.500 0.005 0.000 0.726 246 K HN -0.048 nan 8.250 nan 0.000 0.443 247 M N 0.947 120.575 119.600 0.047 0.000 2.159 247 M HA -0.137 4.358 4.480 0.025 0.000 0.263 247 M C 2.212 178.544 176.300 0.053 0.000 1.063 247 M CA 1.019 56.340 55.300 0.035 0.000 1.110 247 M CB -1.034 31.586 32.600 0.033 0.000 1.374 247 M HN 0.182 nan 8.290 nan 0.000 0.411 248 L N 0.452 121.748 121.223 0.123 0.000 2.017 248 L HA -0.156 4.199 4.340 0.025 0.000 0.208 248 L C 2.259 179.188 176.870 0.100 0.000 1.073 248 L CA 1.457 56.404 54.840 0.179 0.000 0.745 248 L CB -0.970 41.276 42.059 0.312 0.000 0.894 248 L HN 0.164 nan 8.230 nan 0.000 0.432 249 L N 0.178 121.329 121.223 -0.119 0.000 1.971 249 L HA -0.292 4.063 4.340 0.025 0.000 0.215 249 L C 2.609 179.367 176.870 -0.186 0.000 1.072 249 L CA 2.143 56.672 54.840 -0.518 0.000 0.758 249 L CB -1.092 40.423 42.059 -0.906 0.000 0.889 249 L HN 0.386 nan 8.230 nan 0.000 0.433 250 K N -0.947 119.390 120.400 -0.106 0.000 2.071 250 K HA -0.286 4.049 4.320 0.025 0.000 0.217 250 K C 2.286 178.878 176.600 -0.013 0.000 1.054 250 K CA 2.313 58.576 56.287 -0.040 0.000 0.937 250 K CB -0.144 32.346 32.500 -0.016 0.000 0.719 250 K HN 0.348 nan 8.250 nan 0.000 0.454 251 R N -0.436 120.065 120.500 0.002 0.000 2.073 251 R HA -0.004 4.351 4.340 0.025 0.000 0.229 251 R C 2.501 178.815 176.300 0.023 0.000 1.120 251 R CA 1.505 57.617 56.100 0.019 0.000 0.967 251 R CB -0.143 30.177 30.300 0.033 0.000 0.862 251 R HN 0.276 nan 8.270 nan 0.000 0.436 252 M N 0.860 120.477 119.600 0.028 0.000 2.077 252 M HA -0.122 4.373 4.480 0.025 0.000 0.261 252 M C 1.956 178.272 176.300 0.025 0.000 1.070 252 M CA 1.573 56.897 55.300 0.039 0.000 1.125 252 M CB -0.605 32.043 32.600 0.080 0.000 1.339 252 M HN 0.200 nan 8.290 nan 0.000 0.409 289 P HA 0.616 nan 4.420 nan 0.000 0.269 289 P C 1.412 178.498 177.300 -0.357 0.000 1.211 289 P CA 0.680 63.435 63.100 -0.576 0.000 0.781 289 P CB 0.473 31.575 31.700 -0.995 0.000 0.877 290 L N 1.061 122.219 121.223 -0.108 0.000 2.062 290 L HA 0.311 4.666 4.340 0.025 0.000 0.202 290 L C 1.431 178.366 176.870 0.109 0.000 1.079 290 L CA 2.009 56.849 54.840 0.000 0.000 0.755 290 L CB -1.736 40.326 42.059 0.005 0.000 0.913 290 L HN 0.634 nan 8.230 nan 0.000 0.445 291 G N -3.178 105.707 108.800 0.142 0.000 2.782 291 G HA2 0.445 4.420 3.960 0.025 0.000 0.201 291 G HA3 0.445 4.420 3.960 0.025 0.000 0.201 291 G C 0.831 175.888 174.900 0.261 0.000 1.374 291 G CA 1.328 46.524 45.100 0.161 0.000 1.039 291 G HN 0.805 nan 8.290 nan 0.000 0.576 292 T N -1.208 113.428 114.554 0.137 0.000 12.724 292 T HA -0.254 4.111 4.350 0.025 0.000 0.418 292 T C 0.682 175.289 174.700 -0.154 0.000 1.446 292 T CA 1.793 63.928 62.100 0.059 0.000 2.382 292 T CB -1.404 67.579 68.868 0.191 0.000 2.829 292 T HN 0.452 nan 8.240 nan 0.000 0.744 293 L N 0.820 121.869 121.223 -0.290 0.000 2.271 293 L HA 0.674 5.029 4.340 0.025 0.000 0.265 293 L C 0.695 177.381 176.870 -0.307 0.000 1.013 293 L CA -0.948 53.507 54.840 -0.641 0.000 0.820 293 L CB 1.837 42.920 42.059 -1.626 0.000 1.352 293 L HN 0.452 nan 8.230 nan 0.000 0.443 294 S N -1.018 114.498 115.700 -0.308 0.000 2.645 294 S HA 0.192 4.678 4.470 0.025 0.000 0.266 294 S C 0.816 175.433 174.600 0.027 0.000 1.258 294 S CA -0.589 57.544 58.200 -0.111 0.000 0.990 294 S CB 1.341 64.465 63.200 -0.126 0.000 0.967 294 S HN 0.665 nan 8.310 nan 0.000 0.556 295 K N 0.691 121.149 120.400 0.097 0.000 2.032 295 K HA -0.191 4.144 4.320 0.025 0.000 0.218 295 K C 2.231 178.904 176.600 0.121 0.000 1.054 295 K CA 2.154 58.524 56.287 0.138 0.000 0.941 295 K CB -0.735 31.813 32.500 0.080 0.000 0.720 295 K HN 0.673 nan 8.250 nan 0.000 0.449 296 S N 0.611 116.347 115.700 0.061 0.000 2.399 296 S HA -0.129 4.356 4.470 0.025 0.000 0.231 296 S C 1.659 176.298 174.600 0.065 0.000 1.022 296 S CA 1.287 59.535 58.200 0.081 0.000 0.983 296 S CB -0.144 63.089 63.200 0.055 0.000 0.803 296 S HN 0.377 nan 8.310 nan 0.000 0.480 297 E N 0.037 120.202 120.200 -0.059 0.000 2.072 297 E HA -0.087 4.278 4.350 0.025 0.000 0.190 297 E C 1.704 178.166 176.600 -0.229 0.000 0.982 297 E CA 0.841 57.131 56.400 -0.184 0.000 0.803 297 E CB -0.149 29.334 29.700 -0.362 0.000 0.755 297 E HN 0.616 nan 8.360 nan 0.000 0.453 298 W N 1.519 122.743 121.300 -0.126 0.000 2.350 298 W HA -0.163 4.511 4.660 0.025 0.000 0.289 298 W C 2.173 178.669 176.519 -0.039 0.000 1.215 298 W CA 0.666 57.931 57.345 -0.134 0.000 1.236 298 W CB 0.026 29.403 29.460 -0.140 0.000 1.130 298 W HN 0.140 nan 8.180 nan 0.000 0.541 299 E N 0.067 120.396 120.200 0.215 0.000 2.028 299 E HA -0.196 4.169 4.350 0.025 0.000 0.191 299 E C 2.363 178.985 176.600 0.038 0.000 0.988 299 E CA 1.330 57.840 56.400 0.184 0.000 0.799 299 E CB -0.446 29.409 29.700 0.259 0.000 0.755 299 E HN 0.210 nan 8.360 nan 0.000 0.447 300 A N 0.367 123.167 122.820 -0.033 0.000 1.865 300 A HA -0.241 4.094 4.320 0.025 0.000 0.217 300 A C 2.400 179.981 177.584 -0.005 0.000 1.191 300 A CA 2.228 54.105 52.037 -0.266 0.000 0.623 300 A CB -1.162 17.829 19.000 -0.015 0.000 0.826 300 A HN 0.298 nan 8.150 nan 0.000 0.444 301 T N 0.073 114.704 114.554 0.128 0.000 2.833 301 T HA -0.118 4.247 4.350 0.025 0.000 0.269 301 T C 2.008 176.933 174.700 0.375 0.000 1.054 301 T CA 2.146 64.448 62.100 0.337 0.000 1.135 301 T CB -0.498 68.528 68.868 0.263 0.000 0.869 301 T HN 0.741 nan 8.240 nan 0.000 0.466 302 S N 0.916 116.772 115.700 0.260 0.000 2.555 302 S HA 0.034 4.519 4.470 0.025 0.000 0.230 302 S C 1.930 176.562 174.600 0.053 0.000 0.978 302 S CA 0.133 58.466 58.200 0.222 0.000 0.934 302 S CB -0.564 62.755 63.200 0.198 0.000 0.766 302 S HN 0.458 nan 8.310 nan 0.000 0.533 303 I N 0.634 121.149 120.570 -0.091 0.000 2.264 303 I HA -0.089 4.096 4.170 0.025 0.000 0.248 303 I C 0.738 176.589 176.117 -0.445 0.000 1.111 303 I CA 1.019 62.136 61.300 -0.304 0.000 1.382 303 I CB -1.130 36.534 38.000 -0.559 0.000 1.060 303 I HN 0.337 nan 8.210 nan 0.000 0.418 304 Y N 0.864 120.936 120.300 -0.379 0.000 2.374 304 Y HA 0.446 5.012 4.550 0.026 0.000 0.322 304 Y C 0.363 175.989 175.900 -0.456 0.000 1.275 304 Y CA -1.018 56.693 58.100 -0.649 0.000 1.307 304 Y CB 0.755 38.347 38.460 -1.446 0.000 1.282 304 Y HN -0.087 nan 8.280 nan 0.000 0.509 305 L N -0.512 120.658 121.223 -0.088 0.000 2.303 305 L HA 0.921 5.276 4.340 0.025 0.000 0.256 305 L C -1.229 175.739 176.870 0.164 0.000 1.034 305 L CA -1.269 53.642 54.840 0.119 0.000 0.832 305 L CB 1.119 43.183 42.059 0.009 0.000 1.403 305 L HN 0.375 nan 8.230 nan 0.000 0.419 306 V N 1.249 121.222 119.914 0.097 0.000 2.628 306 V HA 0.830 4.965 4.120 0.025 0.000 0.306 306 V C -1.191 174.870 176.094 -0.056 0.000 1.045 306 V CA -0.362 61.858 62.300 -0.134 0.000 0.905 306 V CB 1.659 33.213 31.823 -0.448 0.000 0.997 306 V HN 0.875 nan 8.190 nan 0.000 0.436 307 F N 3.923 123.786 119.950 -0.145 0.000 2.599 307 F HA 0.999 5.543 4.527 0.029 0.000 0.311 307 F C -0.508 175.060 175.800 -0.387 0.000 1.076 307 F CA -0.939 56.946 58.000 -0.192 0.000 0.937 307 F CB 1.660 40.670 39.000 0.017 0.000 1.282 307 F HN 0.728 nan 8.300 nan 0.000 0.460 308 A N 2.306 124.955 122.820 -0.286 0.000 2.437 308 A HA 0.791 5.126 4.320 0.025 0.000 0.293 308 A C -2.103 175.266 177.584 -0.359 0.000 1.038 308 A CA -0.500 51.246 52.037 -0.486 0.000 0.708 308 A CB 0.653 19.059 19.000 -0.989 0.000 1.251 308 A HN 0.693 nan 8.150 nan 0.000 0.409 309 F N 0.331 120.304 119.950 0.037 0.000 2.579 309 F HA 0.708 5.248 4.527 0.021 0.000 0.324 309 F C 0.405 176.331 175.800 0.210 0.000 1.058 309 F CA -0.361 57.745 58.000 0.177 0.000 0.944 309 F CB 2.264 41.444 39.000 0.300 0.000 1.245 309 F HN 0.651 nan 8.300 nan 0.000 0.477 310 E N 1.621 122.040 120.200 0.365 0.000 2.256 310 E HA 0.308 4.673 4.350 0.025 0.000 0.268 310 E C -1.374 175.288 176.600 0.104 0.000 0.877 310 E CA -1.136 55.352 56.400 0.147 0.000 0.757 310 E CB 1.696 31.464 29.700 0.114 0.000 1.183 310 E HN 0.430 nan 8.360 nan 0.000 0.418 311 K N 3.007 123.412 120.400 0.009 0.000 2.416 311 K HA 0.050 4.385 4.320 0.025 0.000 0.283 311 K C -0.457 176.142 176.600 -0.001 0.000 1.037 311 K CA 0.078 56.374 56.287 0.014 0.000 0.995 311 K CB 0.646 33.138 32.500 -0.012 0.000 0.938 311 K HN 0.320 nan 8.250 nan 0.000 0.475 312 Q N 2.455 122.272 119.800 0.027 0.000 2.199 312 Q HA 0.218 4.573 4.340 0.025 0.000 0.232 312 Q C -0.010 175.998 176.000 0.012 0.000 0.969 312 Q CA -0.564 55.254 55.803 0.024 0.000 0.925 312 Q CB 0.785 29.547 28.738 0.040 0.000 1.198 312 Q HN 0.657 nan 8.270 nan 0.000 0.494 313 Q N 0.000 119.807 119.800 0.012 0.000 2.315 313 Q HA 0.000 4.355 4.340 0.025 0.000 0.214 313 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 313 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 313 Q HN 0.000 nan 8.270 nan 0.000 0.481