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 2pt7_1_C DATA FIRST_RESID 22 DATA SEQUENCE EAALNPLRHA TEELFGDFLK MENITEICYN GNKVVWVLKN NGEWQPFDVR DATA SEQUENCE DRKAFSLSRL MHFARCCASF KKKTIDNYEN PILSSNLANG ERVQIVLSPV DATA SEQUENCE TVNDETISIS IRIPSKTTYP HSFFEEQGFY NLLDNKEQAI SAIKDGIAIG DATA SEQUENCE KNVIVCGGTG SGKTTYIKSI MEFIPKEERI ISIEDTEEIV FKHHKNYTQL DATA SEQUENCE FFGGNITSAD CLKSCLRMRP DRIILGELRS SEAYDFYNVL CSGHKGTLTT DATA SEQUENCE LHAGSSEEAF IRLANMSSSN SAARNIKFES LIEGFKDLID MIVHINHHKQ DATA SEQUENCE CDEFYIK 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.621 176.600 0.035 0.000 1.382 22 E CA 0.000 56.419 56.400 0.032 0.000 0.976 22 E CB 0.000 29.712 29.700 0.020 0.000 0.812 23 A N 1.238 124.081 122.820 0.039 0.000 1.873 23 A HA 0.123 4.441 4.320 -0.004 0.000 0.215 23 A C 2.179 179.795 177.584 0.052 0.000 1.186 23 A CA 1.702 53.764 52.037 0.042 0.000 0.616 23 A CB -0.497 18.525 19.000 0.036 0.000 0.823 23 A HN 0.252 nan 8.150 nan 0.000 0.442 24 A N -1.774 121.083 122.820 0.062 0.000 2.235 24 A HA 0.312 4.629 4.320 -0.004 0.000 0.208 24 A C 1.157 178.804 177.584 0.105 0.000 1.172 24 A CA 0.787 52.874 52.037 0.085 0.000 0.786 24 A CB -0.243 18.812 19.000 0.092 0.000 0.804 24 A HN 0.511 nan 8.150 nan 0.000 0.479 25 L N -0.559 120.705 121.223 0.069 0.000 3.141 25 L HA 0.448 4.786 4.340 -0.004 0.000 0.263 25 L C 0.332 177.186 176.870 -0.027 0.000 1.312 25 L CA 0.126 54.977 54.840 0.017 0.000 1.012 25 L CB -0.372 41.716 42.059 0.049 0.000 1.408 25 L HN 0.190 nan 8.230 nan 0.000 0.559 26 N N -0.932 117.771 118.700 0.004 0.000 2.428 26 N HA 0.230 4.968 4.740 -0.004 0.000 0.249 26 N C -1.485 174.080 175.510 0.091 0.000 1.092 26 N CA 0.343 53.408 53.050 0.025 0.000 0.833 26 N CB 0.195 38.722 38.487 0.068 0.000 1.575 26 N HN 0.054 nan 8.380 nan 0.000 0.476 27 P HA -0.021 nan 4.420 nan 0.000 0.221 27 P C 1.597 178.972 177.300 0.125 0.000 1.150 27 P CA 0.604 63.791 63.100 0.144 0.000 0.800 27 P CB 0.322 32.100 31.700 0.130 0.000 0.787 28 L N -0.241 121.005 121.223 0.039 0.000 2.072 28 L HA -0.022 4.316 4.340 -0.004 0.000 0.205 28 L C 2.354 179.215 176.870 -0.015 0.000 1.079 28 L CA 1.708 56.540 54.840 -0.014 0.000 0.752 28 L CB -0.759 41.185 42.059 -0.192 0.000 0.906 28 L HN -0.245 nan 8.230 nan 0.000 0.436 29 R N -1.242 119.213 120.500 -0.075 0.000 2.083 29 R HA -0.210 4.128 4.340 -0.004 0.000 0.237 29 R C 2.224 178.458 176.300 -0.110 0.000 1.137 29 R CA 2.034 58.063 56.100 -0.119 0.000 0.951 29 R CB -0.749 29.435 30.300 -0.192 0.000 0.851 29 R HN 0.543 nan 8.270 nan 0.000 0.434 30 H N -0.381 118.675 119.070 -0.023 0.000 2.395 30 H HA 0.018 4.572 4.556 -0.004 0.000 0.299 30 H C 2.049 177.339 175.328 -0.063 0.000 1.070 30 H CA 1.178 57.202 56.048 -0.040 0.000 1.356 30 H CB 0.091 29.831 29.762 -0.037 0.000 1.401 30 H HN 0.302 nan 8.280 nan 0.000 0.524 31 A N -0.120 122.746 122.820 0.077 0.000 1.930 31 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 31 A C 2.270 179.887 177.584 0.054 0.000 1.175 31 A CA 1.863 53.907 52.037 0.012 0.000 0.627 31 A CB -0.645 18.405 19.000 0.084 0.000 0.815 31 A HN 0.375 nan 8.150 nan 0.000 0.443 32 T N -0.692 113.943 114.554 0.135 0.000 2.857 32 T HA -0.086 4.262 4.350 -0.004 0.000 0.266 32 T C 1.822 176.537 174.700 0.025 0.000 1.048 32 T CA 1.260 63.450 62.100 0.150 0.000 1.139 32 T CB -0.152 68.835 68.868 0.199 0.000 0.874 32 T HN 0.665 nan 8.240 nan 0.000 0.455 33 E N 1.061 121.253 120.200 -0.013 0.000 2.077 33 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 33 E C 2.235 178.784 176.600 -0.085 0.000 0.989 33 E CA 1.057 57.432 56.400 -0.042 0.000 0.800 33 E CB -0.013 29.655 29.700 -0.052 0.000 0.746 33 E HN 0.549 nan 8.360 nan 0.000 0.452 34 E N -0.459 119.670 120.200 -0.118 0.000 2.150 34 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 34 E C 1.806 178.210 176.600 -0.326 0.000 0.985 34 E CA 0.668 56.957 56.400 -0.185 0.000 0.814 34 E CB 0.233 29.819 29.700 -0.189 0.000 0.752 34 E HN 0.178 nan 8.360 nan 0.000 0.466 35 L N -1.355 119.578 121.223 -0.483 0.000 2.262 35 L HA 0.085 4.423 4.340 -0.004 0.000 0.197 35 L C 1.206 177.656 176.870 -0.700 0.000 1.073 35 L CA 1.082 55.342 54.840 -0.967 0.000 0.800 35 L CB 0.036 41.194 42.059 -1.503 0.000 0.987 35 L HN 0.075 nan 8.230 nan 0.000 0.470 36 F N -1.158 118.741 119.950 -0.085 0.000 2.668 36 F HA 0.311 4.836 4.527 -0.003 0.000 0.301 36 F C 1.926 177.785 175.800 0.099 0.000 1.106 36 F CA 0.014 58.131 58.000 0.196 0.000 1.289 36 F CB -0.259 38.788 39.000 0.078 0.000 1.006 36 F HN -0.005 nan 8.300 nan 0.000 0.535 37 G N 0.368 109.200 108.800 0.053 0.000 2.446 37 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.217 37 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.217 37 G C 1.427 176.248 174.900 -0.132 0.000 1.168 37 G CA 1.152 46.229 45.100 -0.039 0.000 0.771 37 G HN 0.193 nan 8.290 nan 0.000 0.551 38 D N 0.468 120.664 120.400 -0.341 0.000 2.144 38 D HA -0.054 4.583 4.640 -0.004 0.000 0.200 38 D C 2.200 178.194 176.300 -0.511 0.000 0.978 38 D CA 0.722 54.409 54.000 -0.523 0.000 0.833 38 D CB -0.292 40.015 40.800 -0.822 0.000 0.961 38 D HN 0.467 nan 8.370 nan 0.000 0.470 39 F N 0.389 120.294 119.950 -0.076 0.000 2.270 39 F HA 0.092 4.617 4.527 -0.004 0.000 0.295 39 F C 2.413 178.188 175.800 -0.042 0.000 1.087 39 F CA 0.149 58.090 58.000 -0.098 0.000 1.365 39 F CB -0.466 38.527 39.000 -0.012 0.000 1.056 39 F HN -0.157 nan 8.300 nan 0.000 0.506 40 L N 0.209 121.525 121.223 0.155 0.000 2.201 40 L HA -0.131 4.207 4.340 -0.004 0.000 0.212 40 L C 1.955 178.837 176.870 0.021 0.000 1.105 40 L CA 1.223 56.112 54.840 0.082 0.000 0.775 40 L CB -0.430 41.678 42.059 0.081 0.000 0.913 40 L HN 0.067 nan 8.230 nan 0.000 0.440 41 K N -0.367 120.024 120.400 -0.014 0.000 2.444 41 K HA 0.119 4.437 4.320 -0.004 0.000 0.193 41 K C 0.423 177.004 176.600 -0.032 0.000 1.024 41 K CA 0.074 56.340 56.287 -0.034 0.000 1.077 41 K CB 0.130 32.595 32.500 -0.058 0.000 0.833 41 K HN 0.300 nan 8.250 nan 0.000 0.517 42 M N 1.634 121.221 119.600 -0.020 0.000 2.228 42 M HA 0.043 4.521 4.480 -0.004 0.000 0.351 42 M C 0.107 176.408 176.300 0.000 0.000 1.233 42 M CA 0.567 55.863 55.300 -0.008 0.000 1.129 42 M CB 0.605 33.212 32.600 0.012 0.000 1.604 42 M HN -0.021 nan 8.290 nan 0.000 0.457 43 E N 1.937 122.137 120.200 -0.001 0.000 2.343 43 E HA 0.148 4.495 4.350 -0.004 0.000 0.269 43 E C -0.260 176.338 176.600 -0.004 0.000 1.047 43 E CA -0.274 56.121 56.400 -0.008 0.000 0.874 43 E CB 0.467 30.159 29.700 -0.014 0.000 1.033 43 E HN 0.683 nan 8.360 nan 0.000 0.409 44 N N 0.816 119.505 118.700 -0.018 0.000 2.754 44 N HA -0.204 4.534 4.740 -0.004 0.000 0.248 44 N C -0.512 174.990 175.510 -0.014 0.000 1.093 44 N CA 0.233 53.270 53.050 -0.021 0.000 0.699 44 N CB -1.478 36.999 38.487 -0.017 0.000 1.016 44 N HN 0.407 nan 8.380 nan 0.000 0.552 45 I N -4.297 116.266 120.570 -0.012 0.000 2.750 45 I HA 0.542 4.710 4.170 -0.004 0.000 0.308 45 I C 1.099 177.197 176.117 -0.032 0.000 1.016 45 I CA -0.563 60.727 61.300 -0.017 0.000 1.098 45 I CB 2.148 40.154 38.000 0.011 0.000 1.279 45 I HN -0.121 nan 8.210 nan 0.000 0.454 46 T N 0.796 115.315 114.554 -0.059 0.000 2.966 46 T HA 0.288 4.635 4.350 -0.004 0.000 0.254 46 T C -0.100 174.567 174.700 -0.054 0.000 0.961 46 T CA 0.283 62.348 62.100 -0.058 0.000 0.915 46 T CB 0.038 68.863 68.868 -0.072 0.000 1.186 46 T HN 0.788 nan 8.240 nan 0.000 0.505 47 E N 0.174 120.332 120.200 -0.071 0.000 2.352 47 E HA 0.604 4.952 4.350 -0.004 0.000 0.280 47 E C -1.855 174.784 176.600 0.065 0.000 0.930 47 E CA -0.571 55.827 56.400 -0.004 0.000 0.765 47 E CB 1.622 31.334 29.700 0.019 0.000 1.219 47 E HN 0.322 nan 8.360 nan 0.000 0.434 48 I N 2.959 123.579 120.570 0.084 0.000 2.418 48 I HA 0.481 4.649 4.170 -0.004 0.000 0.287 48 I C -0.930 175.257 176.117 0.117 0.000 1.008 48 I CA -0.811 60.542 61.300 0.088 0.000 1.104 48 I CB 1.577 39.540 38.000 -0.063 0.000 1.264 48 I HN 0.450 nan 8.210 nan 0.000 0.438 49 C N 5.253 124.712 119.300 0.265 0.000 2.455 49 C HA 0.501 4.958 4.460 -0.004 0.000 0.320 49 C C -0.591 174.593 174.990 0.323 0.000 1.226 49 C CA -0.768 58.397 59.018 0.246 0.000 1.569 49 C CB 1.180 29.041 27.740 0.203 0.000 2.200 49 C HN 0.620 nan 8.230 nan 0.000 0.491 50 Y N 2.203 122.612 120.300 0.182 0.000 2.341 50 Y HA 0.377 4.924 4.550 -0.004 0.000 0.338 50 Y C 0.584 176.585 175.900 0.169 0.000 0.965 50 Y CA -0.337 57.896 58.100 0.222 0.000 1.108 50 Y CB 0.944 39.612 38.460 0.347 0.000 1.180 50 Y HN 0.778 nan 8.280 nan 0.000 0.458 51 N N 3.452 121.919 118.700 -0.388 0.000 2.238 51 N HA 0.225 4.963 4.740 -0.004 0.000 0.222 51 N C 0.780 176.051 175.510 -0.399 0.000 1.133 51 N CA 0.335 53.213 53.050 -0.286 0.000 0.854 51 N CB 0.769 39.147 38.487 -0.181 0.000 1.041 51 N HN 1.024 nan 8.380 nan 0.000 0.510 52 G N 1.575 109.888 108.800 -0.812 0.000 2.148 52 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.254 52 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.254 52 G C 0.291 175.050 174.900 -0.235 0.000 0.981 52 G CA 0.014 44.913 45.100 -0.335 0.000 0.670 52 G HN 0.407 nan 8.290 nan 0.000 0.528 53 N N 0.503 118.968 118.700 -0.392 0.000 2.497 53 N HA 0.254 4.991 4.740 -0.004 0.000 0.284 53 N C 1.075 176.542 175.510 -0.071 0.000 1.459 53 N CA -0.069 52.901 53.050 -0.132 0.000 0.899 53 N CB -0.062 38.374 38.487 -0.086 0.000 1.316 53 N HN 0.234 nan 8.380 nan 0.000 0.500 54 K N -1.107 119.314 120.400 0.035 0.000 3.130 54 K HA -0.131 4.186 4.320 -0.004 0.000 0.282 54 K C -0.842 175.749 176.600 -0.015 0.000 1.145 54 K CA 0.499 56.854 56.287 0.113 0.000 0.831 54 K CB -2.161 30.370 32.500 0.050 0.000 1.226 54 K HN 0.110 nan 8.250 nan 0.000 0.478 55 V N 1.111 120.984 119.914 -0.069 0.000 2.483 55 V HA 0.316 4.434 4.120 -0.004 0.000 0.297 55 V C 0.313 176.313 176.094 -0.158 0.000 1.027 55 V CA -0.978 61.200 62.300 -0.202 0.000 0.855 55 V CB 2.289 33.924 31.823 -0.313 0.000 0.995 55 V HN -0.042 nan 8.190 nan 0.000 0.424 56 V N 4.293 124.078 119.914 -0.215 0.000 2.364 56 V HA 0.349 4.467 4.120 -0.004 0.000 0.272 56 V C -0.735 175.285 176.094 -0.122 0.000 1.036 56 V CA -0.446 61.755 62.300 -0.165 0.000 0.880 56 V CB 0.941 32.353 31.823 -0.686 0.000 0.991 56 V HN 0.878 nan 8.190 nan 0.000 0.460 57 W N 3.975 125.337 121.300 0.103 0.000 2.361 57 W HA 0.633 5.291 4.660 -0.003 0.000 0.309 57 W C -0.392 176.381 176.519 0.423 0.000 1.122 57 W CA -0.577 56.926 57.345 0.262 0.000 1.208 57 W CB 1.452 30.974 29.460 0.105 0.000 1.246 57 W HN 0.272 nan 8.180 nan 0.000 0.490 58 V N 5.497 125.805 119.914 0.658 0.000 2.417 58 V HA 0.336 4.454 4.120 -0.004 0.000 0.291 58 V C -0.579 175.649 176.094 0.225 0.000 1.024 58 V CA -1.125 61.420 62.300 0.409 0.000 0.861 58 V CB 1.374 33.398 31.823 0.334 0.000 0.985 58 V HN 0.313 nan 8.190 nan 0.000 0.436 59 L N 6.213 127.290 121.223 -0.244 0.000 2.264 59 L HA 0.502 4.840 4.340 -0.004 0.000 0.289 59 L C 0.163 176.851 176.870 -0.305 0.000 1.044 59 L CA 0.248 54.654 54.840 -0.723 0.000 0.807 59 L CB 0.667 41.859 42.059 -1.445 0.000 1.192 59 L HN 0.574 nan 8.230 nan 0.000 0.425 60 K N 3.256 123.533 120.400 -0.205 0.000 2.090 60 K HA 0.275 4.593 4.320 -0.004 0.000 0.250 60 K C 0.683 177.225 176.600 -0.096 0.000 1.004 60 K CA -0.689 55.546 56.287 -0.086 0.000 0.919 60 K CB 0.605 33.096 32.500 -0.014 0.000 1.045 60 K HN 0.501 nan 8.250 nan 0.000 0.471 61 N N 1.581 120.255 118.700 -0.043 0.000 2.364 61 N HA -0.153 4.585 4.740 -0.004 0.000 0.183 61 N C 1.024 176.535 175.510 0.002 0.000 1.022 61 N CA 0.951 53.990 53.050 -0.019 0.000 0.883 61 N CB -0.318 38.172 38.487 0.004 0.000 0.965 61 N HN 0.556 nan 8.380 nan 0.000 0.438 62 N N -0.034 118.667 118.700 0.002 0.000 2.521 62 N HA -0.005 4.733 4.740 -0.004 0.000 0.188 62 N C 1.020 176.531 175.510 0.003 0.000 1.146 62 N CA 1.049 54.108 53.050 0.016 0.000 0.893 62 N CB -0.268 38.234 38.487 0.026 0.000 0.975 62 N HN 0.188 nan 8.380 nan 0.000 0.451 63 G N -0.640 108.135 108.800 -0.041 0.000 2.159 63 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.227 63 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.227 63 G C -0.643 174.207 174.900 -0.084 0.000 0.986 63 G CA -0.056 45.006 45.100 -0.063 0.000 0.651 63 G HN 0.498 nan 8.290 nan 0.000 0.523 64 E N -0.734 119.421 120.200 -0.075 0.000 2.191 64 E HA 0.468 4.815 4.350 -0.004 0.000 0.278 64 E C -0.565 176.017 176.600 -0.030 0.000 0.972 64 E CA -0.908 55.494 56.400 0.003 0.000 0.804 64 E CB 1.031 30.767 29.700 0.061 0.000 1.110 64 E HN 0.319 nan 8.360 nan 0.000 0.394 65 W N 2.147 123.533 121.300 0.144 0.000 2.322 65 W HA 0.182 4.839 4.660 -0.004 0.000 0.307 65 W C 0.309 176.985 176.519 0.261 0.000 1.220 65 W CA -0.229 57.255 57.345 0.232 0.000 1.210 65 W CB 0.925 30.533 29.460 0.247 0.000 1.223 65 W HN 0.336 nan 8.180 nan 0.000 0.511 66 Q N 6.235 126.329 119.800 0.490 0.000 2.327 66 Q HA 0.326 4.664 4.340 -0.004 0.000 0.270 66 Q C -2.360 173.667 176.000 0.045 0.000 1.022 66 Q CA -2.287 53.643 55.803 0.211 0.000 0.773 66 Q CB 1.982 30.801 28.738 0.135 0.000 1.251 66 Q HN 0.098 nan 8.270 nan 0.000 0.457 67 P HA 0.191 nan 4.420 nan 0.000 0.279 67 P C -1.183 175.682 177.300 -0.725 0.000 1.239 67 P CA -0.014 62.547 63.100 -0.897 0.000 0.789 67 P CB 0.494 31.408 31.700 -1.309 0.000 0.933 68 F N 0.613 120.329 119.950 -0.389 0.000 2.553 68 F HA 0.223 4.747 4.527 -0.004 0.000 0.335 68 F C 0.500 176.179 175.800 -0.202 0.000 1.148 68 F CA -0.599 57.309 58.000 -0.154 0.000 0.963 68 F CB 1.408 40.476 39.000 0.114 0.000 1.217 68 F HN 0.197 nan 8.300 nan 0.000 0.441 69 D N 2.491 122.866 120.400 -0.041 0.000 2.371 69 D HA 0.334 4.972 4.640 -0.004 0.000 0.256 69 D C 0.332 176.620 176.300 -0.020 0.000 1.193 69 D CA 0.105 54.063 54.000 -0.069 0.000 0.881 69 D CB 1.071 41.827 40.800 -0.073 0.000 1.143 69 D HN 0.344 nan 8.370 nan 0.000 0.473 70 V N 2.305 122.160 119.914 -0.098 0.000 2.915 70 V HA 0.315 4.433 4.120 -0.004 0.000 0.364 70 V C 1.567 177.612 176.094 -0.081 0.000 1.354 70 V CA -0.585 61.629 62.300 -0.143 0.000 1.213 70 V CB 0.262 31.764 31.823 -0.536 0.000 1.268 70 V HN 0.540 nan 8.190 nan 0.000 0.557 71 R N 0.898 121.380 120.500 -0.030 0.000 2.115 71 R HA -0.042 4.296 4.340 -0.004 0.000 0.230 71 R C 0.848 177.162 176.300 0.023 0.000 1.111 71 R CA 1.626 57.730 56.100 0.006 0.000 0.976 71 R CB 0.128 30.429 30.300 0.002 0.000 0.870 71 R HN 0.598 nan 8.270 nan 0.000 0.445 72 D N 0.927 121.339 120.400 0.019 0.000 2.413 72 D HA 0.043 4.681 4.640 -0.004 0.000 0.237 72 D C -0.337 175.984 176.300 0.035 0.000 1.171 72 D CA 0.344 54.358 54.000 0.023 0.000 0.839 72 D CB 0.223 41.032 40.800 0.015 0.000 0.950 72 D HN 0.151 nan 8.370 nan 0.000 0.499 73 R N 0.017 120.553 120.500 0.059 0.000 2.480 73 R HA 0.358 4.695 4.340 -0.004 0.000 0.306 73 R C 1.078 177.428 176.300 0.084 0.000 0.958 73 R CA -0.396 55.756 56.100 0.086 0.000 0.861 73 R CB 1.410 31.815 30.300 0.175 0.000 1.171 73 R HN -0.110 nan 8.270 nan 0.000 0.445 74 K N 1.476 121.899 120.400 0.037 0.000 2.288 74 K HA 0.024 4.342 4.320 -0.004 0.000 0.201 74 K C 1.672 178.260 176.600 -0.021 0.000 1.048 74 K CA 1.522 57.817 56.287 0.013 0.000 0.956 74 K CB -0.231 32.265 32.500 -0.007 0.000 0.746 74 K HN 0.683 nan 8.250 nan 0.000 0.461 75 A N -0.440 122.351 122.820 -0.048 0.000 2.067 75 A HA 0.212 4.529 4.320 -0.004 0.000 0.219 75 A C 1.395 178.750 177.584 -0.381 0.000 1.158 75 A CA 0.800 52.709 52.037 -0.214 0.000 0.661 75 A CB -0.347 18.490 19.000 -0.273 0.000 0.801 75 A HN 0.487 nan 8.150 nan 0.000 0.452 76 F N 0.340 120.179 119.950 -0.185 0.000 2.798 76 F HA 0.272 4.797 4.527 -0.004 0.000 0.291 76 F C 1.191 176.921 175.800 -0.116 0.000 1.174 76 F CA -0.103 57.754 58.000 -0.237 0.000 1.392 76 F CB 0.099 38.935 39.000 -0.272 0.000 0.966 76 F HN 0.059 nan 8.300 nan 0.000 0.509 77 S N 0.208 115.915 115.700 0.012 0.000 2.585 77 S HA 0.188 4.656 4.470 -0.004 0.000 0.273 77 S C 1.584 176.208 174.600 0.040 0.000 1.339 77 S CA -0.522 57.701 58.200 0.037 0.000 1.028 77 S CB 0.755 63.964 63.200 0.014 0.000 0.906 77 S HN 0.424 nan 8.310 nan 0.000 0.528 78 L N 3.320 124.586 121.223 0.072 0.000 2.079 78 L HA -0.123 4.215 4.340 -0.004 0.000 0.210 78 L C 2.755 179.669 176.870 0.073 0.000 1.081 78 L CA 1.626 56.518 54.840 0.085 0.000 0.752 78 L CB -0.638 41.472 42.059 0.086 0.000 0.896 78 L HN 0.875 nan 8.230 nan 0.000 0.433 79 S N -0.895 114.839 115.700 0.058 0.000 2.402 79 S HA -0.116 4.351 4.470 -0.004 0.000 0.229 79 S C 2.109 176.754 174.600 0.076 0.000 1.021 79 S CA 0.372 58.611 58.200 0.064 0.000 0.974 79 S CB -0.232 62.998 63.200 0.052 0.000 0.800 79 S HN 0.319 nan 8.310 nan 0.000 0.484 80 R N 1.179 121.695 120.500 0.026 0.000 2.073 80 R HA 0.228 4.566 4.340 -0.004 0.000 0.229 80 R C 2.349 178.649 176.300 -0.000 0.000 1.120 80 R CA 0.981 57.065 56.100 -0.027 0.000 0.967 80 R CB -1.102 29.116 30.300 -0.137 0.000 0.862 80 R HN 0.454 nan 8.270 nan 0.000 0.436 81 L N 0.051 121.273 121.223 -0.001 0.000 2.141 81 L HA -0.136 4.202 4.340 -0.004 0.000 0.209 81 L C 2.412 179.411 176.870 0.215 0.000 1.094 81 L CA 0.848 55.732 54.840 0.072 0.000 0.763 81 L CB -0.304 41.797 42.059 0.069 0.000 0.908 81 L HN 0.076 nan 8.230 nan 0.000 0.437 82 M N -1.175 118.525 119.600 0.166 0.000 2.288 82 M HA -0.148 4.329 4.480 -0.004 0.000 0.266 82 M C 2.294 178.700 176.300 0.178 0.000 1.072 82 M CA 1.489 56.882 55.300 0.155 0.000 1.132 82 M CB -0.612 32.055 32.600 0.111 0.000 1.386 82 M HN 0.203 nan 8.290 nan 0.000 0.432 83 H N -0.594 118.523 119.070 0.079 0.000 2.321 83 H HA -0.188 4.366 4.556 -0.004 0.000 0.300 83 H C 1.894 177.278 175.328 0.092 0.000 1.087 83 H CA 2.025 58.113 56.048 0.066 0.000 1.319 83 H CB -0.863 28.928 29.762 0.048 0.000 1.379 83 H HN 0.403 nan 8.280 nan 0.000 0.501 84 F N 1.362 121.450 119.950 0.229 0.000 2.095 84 F HA -0.165 4.359 4.527 -0.004 0.000 0.298 84 F C 2.623 178.508 175.800 0.143 0.000 1.104 84 F CA 2.190 60.274 58.000 0.139 0.000 1.232 84 F CB -0.891 38.125 39.000 0.027 0.000 0.987 84 F HN 0.236 nan 8.300 nan 0.000 0.475 85 A N 0.946 123.776 122.820 0.017 0.000 1.883 85 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 85 A C 2.365 179.893 177.584 -0.094 0.000 1.186 85 A CA 1.944 53.927 52.037 -0.089 0.000 0.624 85 A CB -0.802 18.249 19.000 0.084 0.000 0.822 85 A HN 0.510 nan 8.150 nan 0.000 0.444 86 R N -1.263 119.225 120.500 -0.019 0.000 2.115 86 R HA -0.098 4.240 4.340 -0.004 0.000 0.230 86 R C 2.234 178.513 176.300 -0.035 0.000 1.111 86 R CA 1.253 57.338 56.100 -0.025 0.000 0.976 86 R CB -0.726 29.554 30.300 -0.032 0.000 0.870 86 R HN 0.610 nan 8.270 nan 0.000 0.445 87 C N -0.013 119.269 119.300 -0.030 0.000 2.432 87 C HA -0.145 4.313 4.460 -0.004 0.000 0.277 87 C C 2.966 177.939 174.990 -0.029 0.000 1.249 87 C CA 0.438 59.452 59.018 -0.007 0.000 1.725 87 C CB -0.736 27.039 27.740 0.058 0.000 2.028 87 C HN 0.621 nan 8.230 nan 0.000 0.477 88 C N 0.682 119.881 119.300 -0.169 0.000 2.429 88 C HA -0.074 4.384 4.460 -0.004 0.000 0.277 88 C C 3.049 178.047 174.990 0.014 0.000 1.262 88 C CA 1.223 60.172 59.018 -0.115 0.000 1.733 88 C CB -1.556 25.997 27.740 -0.312 0.000 2.010 88 C HN 0.721 nan 8.230 nan 0.000 0.483 89 A N 0.228 123.034 122.820 -0.023 0.000 1.845 89 A HA -0.201 4.117 4.320 -0.004 0.000 0.215 89 A C 2.350 179.948 177.584 0.022 0.000 1.195 89 A CA 2.326 54.364 52.037 0.002 0.000 0.616 89 A CB -1.271 17.726 19.000 -0.005 0.000 0.832 89 A HN 0.540 nan 8.150 nan 0.000 0.443 90 S N -1.355 114.364 115.700 0.032 0.000 2.374 90 S HA -0.222 4.245 4.470 -0.004 0.000 0.227 90 S C 1.818 176.470 174.600 0.086 0.000 1.037 90 S CA 1.918 60.144 58.200 0.044 0.000 1.024 90 S CB -0.609 62.615 63.200 0.040 0.000 0.861 90 S HN 0.597 nan 8.310 nan 0.000 0.456 91 F N 2.034 121.963 119.950 -0.035 0.000 2.134 91 F HA 0.103 4.628 4.527 -0.003 0.000 0.299 91 F C 1.893 177.680 175.800 -0.023 0.000 1.097 91 F CA 1.401 59.385 58.000 -0.026 0.000 1.264 91 F CB -0.164 38.816 39.000 -0.032 0.000 1.001 91 F HN 0.116 nan 8.300 nan 0.000 0.479 92 K N 0.832 121.127 120.400 -0.175 0.000 2.410 92 K HA 0.089 4.406 4.320 -0.004 0.000 0.200 92 K C 0.098 176.613 176.600 -0.141 0.000 1.023 92 K CA 0.079 56.211 56.287 -0.258 0.000 1.149 92 K CB -0.100 32.313 32.500 -0.145 0.000 0.859 92 K HN 0.330 nan 8.250 nan 0.000 0.514 93 K N 0.795 121.138 120.400 -0.094 0.000 3.117 93 K HA -0.210 4.107 4.320 -0.004 0.000 0.269 93 K C -0.393 176.186 176.600 -0.034 0.000 1.098 93 K CA 0.938 57.192 56.287 -0.056 0.000 0.785 93 K CB -1.016 31.444 32.500 -0.066 0.000 1.242 93 K HN 0.184 nan 8.250 nan 0.000 0.491 94 K N -0.273 120.114 120.400 -0.023 0.000 2.316 94 K HA 0.522 4.840 4.320 -0.004 0.000 0.234 94 K C 0.018 176.619 176.600 0.000 0.000 1.054 94 K CA -0.750 55.531 56.287 -0.009 0.000 0.879 94 K CB 1.880 34.376 32.500 -0.008 0.000 1.252 94 K HN 0.026 nan 8.250 nan 0.000 0.471 95 T N 0.178 114.737 114.554 0.008 0.000 2.907 95 T HA 0.649 4.997 4.350 -0.004 0.000 0.292 95 T C -1.495 173.220 174.700 0.024 0.000 1.043 95 T CA -0.752 61.358 62.100 0.016 0.000 1.003 95 T CB 0.754 69.635 68.868 0.020 0.000 1.084 95 T HN 0.493 nan 8.240 nan 0.000 0.483 96 I N 3.404 123.993 120.570 0.030 0.000 2.571 96 I HA 0.527 4.695 4.170 -0.004 0.000 0.289 96 I C -1.711 174.440 176.117 0.057 0.000 1.115 96 I CA -0.482 60.842 61.300 0.039 0.000 1.045 96 I CB 1.661 39.678 38.000 0.029 0.000 1.238 96 I HN 0.941 nan 8.210 nan 0.000 0.424 97 D N 3.225 123.668 120.400 0.072 0.000 2.752 97 D HA 0.320 4.957 4.640 -0.004 0.000 0.313 97 D C -0.952 175.367 176.300 0.031 0.000 1.225 97 D CA -0.683 53.378 54.000 0.102 0.000 0.976 97 D CB 0.728 41.653 40.800 0.208 0.000 1.443 97 D HN 0.344 nan 8.370 nan 0.000 0.515 98 N N -1.266 117.386 118.700 -0.080 0.000 2.327 98 N HA 0.254 4.992 4.740 -0.004 0.000 0.231 98 N C -0.841 174.242 175.510 -0.712 0.000 1.130 98 N CA -0.004 52.819 53.050 -0.378 0.000 0.845 98 N CB 0.145 38.359 38.487 -0.455 0.000 1.073 98 N HN 0.291 nan 8.380 nan 0.000 0.496 99 Y N -0.371 119.941 120.300 0.020 0.000 2.639 99 Y HA 0.300 4.847 4.550 -0.004 0.000 0.105 99 Y C 1.580 177.489 175.900 0.015 0.000 0.906 99 Y CA -0.660 57.450 58.100 0.016 0.000 1.834 99 Y CB 0.185 38.654 38.460 0.014 0.000 1.159 99 Y HN -0.149 nan 8.280 nan 0.000 0.238 100 E N 0.652 120.981 120.200 0.215 0.000 2.358 100 E HA -0.003 4.345 4.350 -0.004 0.000 0.195 100 E C -0.238 176.409 176.600 0.078 0.000 1.010 100 E CA 0.760 57.227 56.400 0.112 0.000 0.856 100 E CB -0.121 29.631 29.700 0.086 0.000 0.795 100 E HN 0.454 nan 8.360 nan 0.000 0.504 101 N N 1.003 119.754 118.700 0.085 0.000 2.599 101 N HA 0.102 4.840 4.740 -0.004 0.000 0.309 101 N C -2.132 173.406 175.510 0.046 0.000 1.743 101 N CA -0.784 52.301 53.050 0.059 0.000 0.918 101 N CB 1.291 39.813 38.487 0.058 0.000 1.339 101 N HN 0.038 nan 8.380 nan 0.000 0.493 102 P HA 0.093 nan 4.420 nan 0.000 0.241 102 P C 0.237 177.555 177.300 0.030 0.000 1.191 102 P CA 0.563 63.675 63.100 0.021 0.000 0.771 102 P CB 0.616 32.316 31.700 -0.000 0.000 0.929 103 I N 0.650 121.239 120.570 0.031 0.000 2.389 103 I HA 0.320 4.488 4.170 -0.004 0.000 0.288 103 I C -0.394 175.743 176.117 0.033 0.000 0.999 103 I CA -1.128 60.192 61.300 0.033 0.000 1.129 103 I CB 2.007 40.025 38.000 0.030 0.000 1.288 103 I HN -0.228 nan 8.210 nan 0.000 0.444 104 L N 5.790 127.034 121.223 0.035 0.000 2.385 104 L HA 0.563 4.901 4.340 -0.004 0.000 0.273 104 L C -0.706 176.181 176.870 0.028 0.000 0.990 104 L CA 0.163 55.019 54.840 0.027 0.000 0.821 104 L CB 2.054 44.126 42.059 0.020 0.000 1.279 104 L HN 0.461 nan 8.230 nan 0.000 0.412 105 S N 3.030 118.743 115.700 0.023 0.000 2.433 105 S HA 0.797 5.264 4.470 -0.004 0.000 0.310 105 S C -0.432 174.178 174.600 0.017 0.000 1.097 105 S CA -0.432 57.782 58.200 0.022 0.000 1.103 105 S CB 1.351 64.564 63.200 0.020 0.000 0.992 105 S HN 0.780 nan 8.310 nan 0.000 0.469 106 S N 2.793 118.507 115.700 0.024 0.000 2.973 106 S HA 0.659 5.127 4.470 -0.004 0.000 0.317 106 S C -1.703 172.935 174.600 0.064 0.000 1.196 106 S CA -0.809 57.416 58.200 0.040 0.000 0.894 106 S CB 0.884 64.112 63.200 0.046 0.000 1.292 106 S HN 0.691 nan 8.310 nan 0.000 0.614 107 N N 0.067 118.851 118.700 0.141 0.000 2.284 107 N HA 0.568 5.305 4.740 -0.004 0.000 0.289 107 N C -1.234 174.365 175.510 0.148 0.000 1.179 107 N CA -0.667 52.475 53.050 0.154 0.000 0.774 107 N CB 1.266 39.876 38.487 0.203 0.000 1.548 107 N HN 0.453 nan 8.380 nan 0.000 0.473 108 L N 0.850 122.104 121.223 0.051 0.000 2.476 108 L HA 0.295 4.632 4.340 -0.004 0.000 0.255 108 L C 1.686 178.452 176.870 -0.174 0.000 1.218 108 L CA -0.318 54.493 54.840 -0.047 0.000 0.819 108 L CB 0.309 42.377 42.059 0.015 0.000 1.119 108 L HN 0.764 nan 8.230 nan 0.000 0.485 109 A N 1.106 123.730 122.820 -0.326 0.000 1.917 109 A HA -0.249 4.069 4.320 -0.004 0.000 0.219 109 A C 1.910 179.412 177.584 -0.136 0.000 1.182 109 A CA 2.469 54.258 52.037 -0.413 0.000 0.633 109 A CB -0.754 18.061 19.000 -0.310 0.000 0.819 109 A HN 0.907 nan 8.150 nan 0.000 0.448 110 N N -1.658 117.001 118.700 -0.069 0.000 2.080 110 N HA 0.162 4.900 4.740 -0.004 0.000 0.189 110 N C 1.302 176.823 175.510 0.017 0.000 1.036 110 N CA 2.183 55.223 53.050 -0.017 0.000 0.846 110 N CB -0.077 38.398 38.487 -0.020 0.000 1.015 110 N HN 0.618 nan 8.380 nan 0.000 0.423 111 G N -1.125 107.686 108.800 0.018 0.000 3.987 111 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.220 111 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.220 111 G C -0.851 174.046 174.900 -0.005 0.000 0.871 111 G CA -0.372 44.744 45.100 0.027 0.000 0.881 111 G HN 0.280 nan 8.290 nan 0.000 0.674 112 E N 2.113 122.308 120.200 -0.008 0.000 2.376 112 E HA 0.244 4.592 4.350 -0.004 0.000 0.266 112 E C -0.164 176.433 176.600 -0.004 0.000 1.009 112 E CA -0.196 56.192 56.400 -0.019 0.000 0.902 112 E CB 0.979 30.670 29.700 -0.015 0.000 0.972 112 E HN 0.457 nan 8.360 nan 0.000 0.439 113 R N 1.508 121.995 120.500 -0.021 0.000 2.491 113 R HA 0.356 4.694 4.340 -0.004 0.000 0.283 113 R C -0.300 176.008 176.300 0.012 0.000 1.072 113 R CA -0.445 55.650 56.100 -0.008 0.000 1.048 113 R CB 0.704 30.985 30.300 -0.031 0.000 0.983 113 R HN 0.355 nan 8.270 nan 0.000 0.450 114 V N 2.064 121.996 119.914 0.029 0.000 2.656 114 V HA 0.269 4.387 4.120 -0.004 0.000 0.307 114 V C -0.660 175.463 176.094 0.048 0.000 1.051 114 V CA -0.973 61.356 62.300 0.048 0.000 0.893 114 V CB 1.768 33.633 31.823 0.070 0.000 0.999 114 V HN 0.630 nan 8.190 nan 0.000 0.426 115 Q N 3.302 123.140 119.800 0.063 0.000 2.325 115 Q HA 0.717 5.054 4.340 -0.004 0.000 0.270 115 Q C -1.441 174.615 176.000 0.093 0.000 1.020 115 Q CA -0.140 55.701 55.803 0.064 0.000 0.785 115 Q CB 1.688 30.459 28.738 0.055 0.000 1.259 115 Q HN 0.762 nan 8.270 nan 0.000 0.452 116 I N 3.878 124.500 120.570 0.087 0.000 2.406 116 I HA 0.538 4.705 4.170 -0.004 0.000 0.290 116 I C -0.864 175.306 176.117 0.088 0.000 0.999 116 I CA -1.168 60.202 61.300 0.116 0.000 1.124 116 I CB 1.897 39.967 38.000 0.117 0.000 1.289 116 I HN 0.287 nan 8.210 nan 0.000 0.441 117 V N 6.974 126.946 119.914 0.097 0.000 2.540 117 V HA 0.555 4.672 4.120 -0.004 0.000 0.302 117 V C -0.023 176.115 176.094 0.074 0.000 1.035 117 V CA -0.520 61.820 62.300 0.068 0.000 0.873 117 V CB 1.943 33.796 31.823 0.050 0.000 0.992 117 V HN 0.519 nan 8.190 nan 0.000 0.428 118 L N 1.580 122.833 121.223 0.050 0.000 2.256 118 L HA 0.627 4.965 4.340 -0.004 0.000 0.261 118 L C 0.499 177.374 176.870 0.007 0.000 1.022 118 L CA -0.774 54.090 54.840 0.040 0.000 0.828 118 L CB 1.844 43.923 42.059 0.033 0.000 1.374 118 L HN 0.595 nan 8.230 nan 0.000 0.436 119 S N 0.970 116.665 115.700 -0.008 0.000 2.560 119 S HA 0.151 4.619 4.470 -0.004 0.000 0.284 119 S C -1.726 172.824 174.600 -0.083 0.000 1.327 119 S CA -0.848 57.330 58.200 -0.038 0.000 1.055 119 S CB 0.578 63.753 63.200 -0.041 0.000 0.868 119 S HN 0.454 nan 8.310 nan 0.000 0.506 120 P HA 0.134 nan 4.420 nan 0.000 0.257 120 P C 0.947 178.231 177.300 -0.026 0.000 1.281 120 P CA 0.052 63.121 63.100 -0.052 0.000 0.826 120 P CB 0.067 31.734 31.700 -0.055 0.000 1.237 121 V N -0.013 119.890 119.914 -0.019 0.000 2.591 121 V HA -0.069 4.049 4.120 -0.004 0.000 0.249 121 V C 1.698 177.788 176.094 -0.006 0.000 1.053 121 V CA 1.938 64.234 62.300 -0.007 0.000 1.068 121 V CB -1.383 30.441 31.823 0.001 0.000 0.689 121 V HN 0.302 nan 8.190 nan 0.000 0.462 122 T N -2.484 112.068 114.554 -0.003 0.000 2.788 122 T HA 0.230 4.578 4.350 -0.004 0.000 0.287 122 T C 1.168 175.862 174.700 -0.009 0.000 1.007 122 T CA 0.314 62.412 62.100 -0.003 0.000 1.005 122 T CB 1.629 70.503 68.868 0.011 0.000 1.012 122 T HN -0.075 nan 8.240 nan 0.000 0.530 123 V N 1.272 121.178 119.914 -0.013 0.000 2.407 123 V HA -0.010 4.108 4.120 -0.004 0.000 0.248 123 V C 0.759 176.847 176.094 -0.010 0.000 1.055 123 V CA 2.435 64.726 62.300 -0.015 0.000 1.049 123 V CB -1.274 30.537 31.823 -0.021 0.000 0.662 123 V HN 1.145 nan 8.190 nan 0.000 0.455 124 N N -2.937 115.760 118.700 -0.005 0.000 3.344 124 N HA 0.186 4.924 4.740 -0.004 0.000 0.296 124 N C 0.433 175.945 175.510 0.002 0.000 1.571 124 N CA -0.052 52.996 53.050 -0.002 0.000 0.844 124 N CB -0.013 38.475 38.487 0.000 0.000 1.718 124 N HN -0.172 nan 8.380 nan 0.000 0.589 125 D N -0.583 119.820 120.400 0.004 0.000 2.182 125 D HA -0.133 4.505 4.640 -0.004 0.000 0.201 125 D C 0.033 176.349 176.300 0.025 0.000 0.986 125 D CA 1.357 55.362 54.000 0.008 0.000 0.847 125 D CB 0.224 41.030 40.800 0.011 0.000 0.942 125 D HN 0.662 nan 8.370 nan 0.000 0.467 126 E N -0.882 119.338 120.200 0.033 0.000 2.465 126 E HA 0.096 4.443 4.350 -0.004 0.000 0.195 126 E C -0.379 176.265 176.600 0.073 0.000 1.028 126 E CA -0.034 56.398 56.400 0.054 0.000 0.899 126 E CB 0.967 30.696 29.700 0.049 0.000 1.032 126 E HN -0.053 nan 8.360 nan 0.000 0.468 127 T N 1.595 116.185 114.554 0.060 0.000 2.772 127 T HA 0.438 4.786 4.350 -0.004 0.000 0.288 127 T C -0.522 174.235 174.700 0.095 0.000 0.994 127 T CA -0.446 61.692 62.100 0.063 0.000 0.951 127 T CB 1.217 70.096 68.868 0.019 0.000 0.933 127 T HN 0.090 nan 8.240 nan 0.000 0.447 128 I N 2.517 123.187 120.570 0.167 0.000 2.433 128 I HA 0.625 4.793 4.170 -0.004 0.000 0.292 128 I C -0.310 175.948 176.117 0.235 0.000 1.001 128 I CA -0.486 60.943 61.300 0.214 0.000 1.119 128 I CB 1.485 39.656 38.000 0.286 0.000 1.289 128 I HN 0.563 nan 8.210 nan 0.000 0.438 129 S N 7.802 123.611 115.700 0.182 0.000 2.437 129 S HA 0.686 5.153 4.470 -0.004 0.000 0.305 129 S C -0.804 173.933 174.600 0.228 0.000 1.109 129 S CA -0.551 57.747 58.200 0.163 0.000 1.099 129 S CB 0.630 63.874 63.200 0.073 0.000 1.004 129 S HN 0.507 nan 8.310 nan 0.000 0.475 130 I N 3.605 124.345 120.570 0.283 0.000 2.499 130 I HA 0.378 4.545 4.170 -0.004 0.000 0.288 130 I C -0.596 175.618 176.117 0.162 0.000 1.048 130 I CA -0.458 61.004 61.300 0.269 0.000 1.062 130 I CB 2.444 40.683 38.000 0.399 0.000 1.238 130 I HN 0.489 nan 8.210 nan 0.000 0.426 131 S N 6.802 122.566 115.700 0.105 0.000 2.605 131 S HA 0.641 5.109 4.470 -0.004 0.000 0.308 131 S C -0.492 174.126 174.600 0.028 0.000 1.113 131 S CA -0.477 57.766 58.200 0.071 0.000 1.049 131 S CB 1.353 64.603 63.200 0.083 0.000 1.001 131 S HN 0.355 nan 8.310 nan 0.000 0.480 132 I N 2.913 123.472 120.570 -0.018 0.000 2.362 132 I HA 0.456 4.624 4.170 -0.004 0.000 0.289 132 I C -0.021 176.092 176.117 -0.007 0.000 0.994 132 I CA -0.779 60.496 61.300 -0.042 0.000 1.158 132 I CB 1.301 39.212 38.000 -0.148 0.000 1.315 132 I HN 0.322 nan 8.210 nan 0.000 0.451 133 R N 7.251 127.750 120.500 -0.002 0.000 2.221 133 R HA 0.454 4.792 4.340 -0.004 0.000 0.327 133 R C -1.001 175.289 176.300 -0.016 0.000 1.033 133 R CA -0.345 55.754 56.100 -0.003 0.000 0.887 133 R CB 0.391 30.688 30.300 -0.005 0.000 1.057 133 R HN 0.431 nan 8.270 nan 0.000 0.455 134 I N 7.639 128.200 120.570 -0.016 0.000 2.321 134 I HA 0.333 4.500 4.170 -0.004 0.000 0.291 134 I C -1.933 174.173 176.117 -0.019 0.000 0.998 134 I CA -2.808 58.482 61.300 -0.018 0.000 1.227 134 I CB 1.153 39.144 38.000 -0.014 0.000 1.368 134 I HN 0.547 nan 8.210 nan 0.000 0.466 135 P HA 0.045 nan 4.420 nan 0.000 0.271 135 P C -0.010 177.286 177.300 -0.008 0.000 1.218 135 P CA -0.169 62.922 63.100 -0.014 0.000 0.780 135 P CB 0.879 32.567 31.700 -0.019 0.000 0.901 136 S N 1.637 117.337 115.700 0.000 0.000 2.564 136 S HA 0.139 4.607 4.470 -0.004 0.000 0.278 136 S C 0.887 175.479 174.600 -0.013 0.000 1.333 136 S CA -0.341 57.854 58.200 -0.010 0.000 1.048 136 S CB -0.129 63.069 63.200 -0.004 0.000 0.900 136 S HN 0.547 nan 8.310 nan 0.000 0.505 137 K N 2.102 122.481 120.400 -0.035 0.000 2.589 137 K HA 0.176 4.494 4.320 -0.004 0.000 0.198 137 K C -0.664 175.888 176.600 -0.081 0.000 1.114 137 K CA -0.413 55.849 56.287 -0.041 0.000 1.070 137 K CB -0.158 32.325 32.500 -0.029 0.000 0.860 137 K HN 0.501 nan 8.250 nan 0.000 0.536 138 T N 1.088 115.577 114.554 -0.107 0.000 2.895 138 T HA 0.369 4.717 4.350 -0.004 0.000 0.283 138 T C -0.746 173.847 174.700 -0.178 0.000 1.014 138 T CA -0.337 61.651 62.100 -0.186 0.000 1.037 138 T CB 2.112 70.827 68.868 -0.256 0.000 1.006 138 T HN 0.054 nan 8.240 nan 0.000 0.468 139 T N 1.879 116.300 114.554 -0.223 0.000 2.921 139 T HA 0.507 4.854 4.350 -0.004 0.000 0.297 139 T C -1.350 173.222 174.700 -0.212 0.000 1.013 139 T CA -0.542 61.471 62.100 -0.145 0.000 0.990 139 T CB 0.414 69.233 68.868 -0.081 0.000 1.023 139 T HN 0.465 nan 8.240 nan 0.000 0.447 140 Y N 5.516 125.787 120.300 -0.049 0.000 2.319 140 Y HA 0.371 4.919 4.550 -0.004 0.000 0.328 140 Y C -1.500 174.446 175.900 0.076 0.000 1.133 140 Y CA -1.694 56.346 58.100 -0.101 0.000 1.265 140 Y CB 0.880 39.201 38.460 -0.233 0.000 1.218 140 Y HN 0.466 nan 8.280 nan 0.000 0.508 141 P HA -0.039 nan 4.420 nan 0.000 0.274 141 P C 0.264 177.825 177.300 0.435 0.000 1.237 141 P CA 0.023 63.285 63.100 0.270 0.000 0.793 141 P CB 0.876 32.700 31.700 0.208 0.000 0.977 142 H N 1.304 120.562 119.070 0.313 0.000 2.462 142 H HA -0.074 4.480 4.556 -0.004 0.000 0.292 142 H C 1.521 177.137 175.328 0.480 0.000 1.049 142 H CA 1.871 58.195 56.048 0.459 0.000 1.334 142 H CB 0.074 30.074 29.762 0.396 0.000 1.404 142 H HN 0.424 nan 8.280 nan 0.000 0.544 143 S N 0.192 116.080 115.700 0.313 0.000 2.419 143 S HA -0.182 4.286 4.470 -0.004 0.000 0.233 143 S C 2.069 176.766 174.600 0.161 0.000 1.016 143 S CA 0.936 59.261 58.200 0.207 0.000 0.974 143 S CB -1.100 62.222 63.200 0.203 0.000 0.786 143 S HN 0.455 nan 8.310 nan 0.000 0.492 144 F N 1.917 121.896 119.950 0.049 0.000 2.126 144 F HA 0.005 4.530 4.527 -0.004 0.000 0.299 144 F C 1.697 177.388 175.800 -0.183 0.000 1.096 144 F CA 1.151 59.102 58.000 -0.081 0.000 1.255 144 F CB -0.524 38.398 39.000 -0.129 0.000 0.997 144 F HN 0.171 nan 8.300 nan 0.000 0.479 145 F N 1.043 120.945 119.950 -0.080 0.000 2.146 145 F HA -0.144 4.381 4.527 -0.004 0.000 0.298 145 F C 2.425 178.151 175.800 -0.123 0.000 1.096 145 F CA 1.780 59.658 58.000 -0.204 0.000 1.275 145 F CB -0.783 38.069 39.000 -0.248 0.000 1.008 145 F HN -0.001 nan 8.300 nan 0.000 0.480 146 E N 0.213 120.481 120.200 0.115 0.000 2.058 146 E HA -0.280 4.068 4.350 -0.004 0.000 0.194 146 E C 2.017 178.652 176.600 0.057 0.000 0.997 146 E CA 1.699 58.207 56.400 0.180 0.000 0.801 146 E CB -0.408 29.377 29.700 0.140 0.000 0.746 146 E HN 0.632 nan 8.360 nan 0.000 0.450 147 E N 0.542 120.713 120.200 -0.047 0.000 2.371 147 E HA -0.117 4.231 4.350 -0.004 0.000 0.194 147 E C 1.657 178.150 176.600 -0.178 0.000 1.012 147 E CA 0.438 56.786 56.400 -0.087 0.000 0.860 147 E CB 0.140 29.800 29.700 -0.067 0.000 0.811 147 E HN 0.057 nan 8.360 nan 0.000 0.502 148 Q N 0.474 120.079 119.800 -0.325 0.000 2.365 148 Q HA 0.101 4.439 4.340 -0.004 0.000 0.203 148 Q C 0.773 176.662 176.000 -0.185 0.000 0.929 148 Q CA 0.781 56.360 55.803 -0.373 0.000 0.948 148 Q CB 0.938 29.224 28.738 -0.753 0.000 1.043 148 Q HN 0.544 nan 8.270 nan 0.000 0.505 149 G N 1.222 109.973 108.800 -0.081 0.000 2.182 149 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.248 149 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.248 149 G C 0.328 175.224 174.900 -0.007 0.000 1.042 149 G CA 0.336 45.421 45.100 -0.024 0.000 0.775 149 G HN 0.464 nan 8.290 nan 0.000 0.501 150 F N -0.020 119.851 119.950 -0.132 0.000 2.216 150 F HA 0.061 4.586 4.527 -0.004 0.000 0.300 150 F C 2.054 177.642 175.800 -0.352 0.000 1.085 150 F CA 1.948 59.789 58.000 -0.266 0.000 1.326 150 F CB 0.061 38.861 39.000 -0.333 0.000 1.027 150 F HN 0.317 nan 8.300 nan 0.000 0.497 151 Y N -0.895 119.438 120.300 0.055 0.000 2.458 151 Y HA 0.139 4.686 4.550 -0.004 0.000 0.256 151 Y C 1.544 177.404 175.900 -0.067 0.000 1.159 151 Y CA -0.251 57.834 58.100 -0.026 0.000 1.261 151 Y CB -0.552 37.951 38.460 0.073 0.000 1.119 151 Y HN -0.027 nan 8.280 nan 0.000 0.524 152 N N 0.295 119.016 118.700 0.035 0.000 2.459 152 N HA -0.054 4.684 4.740 -0.004 0.000 0.181 152 N C 1.373 176.871 175.510 -0.020 0.000 1.046 152 N CA 0.949 54.004 53.050 0.008 0.000 0.904 152 N CB -0.129 38.350 38.487 -0.014 0.000 0.964 152 N HN 0.404 nan 8.380 nan 0.000 0.444 153 L N -0.071 121.122 121.223 -0.050 0.000 2.552 153 L HA 0.119 4.457 4.340 -0.004 0.000 0.227 153 L C 0.269 177.132 176.870 -0.012 0.000 1.146 153 L CA 0.222 55.038 54.840 -0.039 0.000 0.858 153 L CB -0.210 41.812 42.059 -0.062 0.000 0.969 153 L HN 0.014 nan 8.230 nan 0.000 0.451 154 L N 0.761 121.984 121.223 0.000 0.000 2.292 154 L HA 0.133 4.471 4.340 -0.004 0.000 0.284 154 L C 0.890 177.763 176.870 0.004 0.000 1.065 154 L CA -0.665 54.184 54.840 0.015 0.000 0.806 154 L CB 1.231 43.306 42.059 0.025 0.000 1.175 154 L HN 0.065 nan 8.230 nan 0.000 0.431 155 D N 0.890 121.294 120.400 0.006 0.000 2.219 155 D HA -0.169 4.469 4.640 -0.004 0.000 0.205 155 D C 0.784 177.075 176.300 -0.015 0.000 0.970 155 D CA 0.983 54.983 54.000 -0.001 0.000 0.851 155 D CB -0.348 40.456 40.800 0.007 0.000 0.943 155 D HN 0.692 nan 8.370 nan 0.000 0.488 156 N N -0.153 118.531 118.700 -0.026 0.000 2.671 156 N HA 0.105 4.843 4.740 -0.004 0.000 0.303 156 N C 1.069 176.513 175.510 -0.110 0.000 1.351 156 N CA -0.574 52.440 53.050 -0.059 0.000 0.991 156 N CB 0.836 39.291 38.487 -0.053 0.000 1.307 156 N HN -0.067 nan 8.380 nan 0.000 0.512 157 K N 1.474 121.826 120.400 -0.079 0.000 2.000 157 K HA -0.268 4.050 4.320 -0.004 0.000 0.218 157 K C 1.247 177.740 176.600 -0.179 0.000 1.053 157 K CA 1.912 58.147 56.287 -0.087 0.000 0.946 157 K CB 0.017 32.504 32.500 -0.022 0.000 0.723 157 K HN 0.330 nan 8.250 nan 0.000 0.446 158 E N 0.052 120.169 120.200 -0.137 0.000 2.204 158 E HA -0.187 4.161 4.350 -0.004 0.000 0.194 158 E C 2.096 178.588 176.600 -0.180 0.000 0.989 158 E CA 1.002 57.311 56.400 -0.152 0.000 0.824 158 E CB 0.095 29.739 29.700 -0.093 0.000 0.756 158 E HN 0.392 nan 8.360 nan 0.000 0.477 159 Q N 0.131 119.830 119.800 -0.168 0.000 2.119 159 Q HA -0.126 4.212 4.340 -0.004 0.000 0.201 159 Q C 2.044 177.888 176.000 -0.260 0.000 0.972 159 Q CA 1.283 56.988 55.803 -0.164 0.000 0.847 159 Q CB -0.058 28.611 28.738 -0.115 0.000 0.903 159 Q HN 0.272 nan 8.270 nan 0.000 0.433 160 A N 0.638 123.209 122.820 -0.416 0.000 1.930 160 A HA -0.108 4.210 4.320 -0.004 0.000 0.217 160 A C 1.943 179.126 177.584 -0.668 0.000 1.175 160 A CA 1.009 52.546 52.037 -0.833 0.000 0.627 160 A CB -0.487 17.871 19.000 -1.070 0.000 0.815 160 A HN 0.454 nan 8.150 nan 0.000 0.443 161 I N -0.499 119.722 120.570 -0.581 0.000 2.202 161 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 161 I C 2.689 178.607 176.117 -0.332 0.000 1.091 161 I CA 1.362 62.334 61.300 -0.547 0.000 1.368 161 I CB -0.291 37.396 38.000 -0.522 0.000 1.058 161 I HN 0.201 nan 8.210 nan 0.000 0.410 162 S N 0.664 116.209 115.700 -0.258 0.000 2.370 162 S HA -0.189 4.279 4.470 -0.004 0.000 0.226 162 S C 2.250 176.762 174.600 -0.146 0.000 1.033 162 S CA 1.444 59.531 58.200 -0.189 0.000 1.011 162 S CB -0.371 62.747 63.200 -0.136 0.000 0.852 162 S HN 0.544 nan 8.310 nan 0.000 0.457 163 A N 0.918 123.674 122.820 -0.106 0.000 1.902 163 A HA -0.054 4.264 4.320 -0.004 0.000 0.217 163 A C 2.113 179.756 177.584 0.099 0.000 1.181 163 A CA 1.334 53.386 52.037 0.026 0.000 0.623 163 A CB -0.620 18.455 19.000 0.124 0.000 0.818 163 A HN 0.449 nan 8.150 nan 0.000 0.443 164 I N -0.399 120.254 120.570 0.138 0.000 2.315 164 I HA -0.190 3.977 4.170 -0.004 0.000 0.248 164 I C 2.220 178.264 176.117 -0.122 0.000 1.117 164 I CA 1.666 63.060 61.300 0.156 0.000 1.404 164 I CB -0.136 38.085 38.000 0.369 0.000 1.071 164 I HN 0.240 nan 8.210 nan 0.000 0.419 165 K N 0.131 120.304 120.400 -0.379 0.000 2.025 165 K HA -0.142 4.176 4.320 -0.004 0.000 0.207 165 K C 1.743 178.186 176.600 -0.261 0.000 1.049 165 K CA 1.681 57.574 56.287 -0.658 0.000 0.933 165 K CB -0.283 31.706 32.500 -0.852 0.000 0.714 165 K HN 0.294 nan 8.250 nan 0.000 0.438 166 D N 0.099 120.405 120.400 -0.156 0.000 2.144 166 D HA -0.090 4.547 4.640 -0.004 0.000 0.200 166 D C 1.933 178.225 176.300 -0.014 0.000 0.978 166 D CA 1.176 55.138 54.000 -0.064 0.000 0.833 166 D CB -0.450 40.320 40.800 -0.050 0.000 0.961 166 D HN 0.342 nan 8.370 nan 0.000 0.470 167 G N 0.762 109.565 108.800 0.005 0.000 2.404 167 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.215 167 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.215 167 G C 1.593 176.524 174.900 0.051 0.000 1.174 167 G CA 0.261 45.386 45.100 0.042 0.000 0.780 167 G HN 0.148 nan 8.290 nan 0.000 0.537 168 I N 2.040 122.643 120.570 0.057 0.000 2.286 168 I HA -0.042 4.125 4.170 -0.004 0.000 0.248 168 I C 3.138 179.308 176.117 0.088 0.000 1.115 168 I CA 0.806 62.157 61.300 0.084 0.000 1.392 168 I CB -0.611 37.466 38.000 0.129 0.000 1.065 168 I HN 0.221 nan 8.210 nan 0.000 0.418 169 A N 0.009 122.878 122.820 0.082 0.000 1.877 169 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 169 A C 2.307 179.925 177.584 0.057 0.000 1.186 169 A CA 1.415 53.500 52.037 0.080 0.000 0.620 169 A CB -0.714 18.323 19.000 0.062 0.000 0.822 169 A HN 0.328 nan 8.150 nan 0.000 0.443 170 I N -1.076 119.519 120.570 0.042 0.000 3.428 170 I HA 0.079 4.247 4.170 -0.004 0.000 0.286 170 I C 1.371 177.509 176.117 0.036 0.000 1.287 170 I CA 1.480 62.800 61.300 0.034 0.000 1.396 170 I CB -0.653 37.361 38.000 0.024 0.000 1.062 170 I HN 0.558 nan 8.210 nan 0.000 0.471 171 G N 2.017 110.845 108.800 0.045 0.000 2.215 171 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.198 171 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.198 171 G C 0.165 175.095 174.900 0.050 0.000 1.047 171 G CA -0.371 44.757 45.100 0.046 0.000 0.747 171 G HN 0.338 nan 8.290 nan 0.000 0.495 172 K N 0.393 120.827 120.400 0.057 0.000 2.237 172 K HA 0.286 4.604 4.320 -0.004 0.000 0.270 172 K C 0.234 176.882 176.600 0.080 0.000 1.015 172 K CA -0.677 55.649 56.287 0.064 0.000 0.949 172 K CB 0.416 32.956 32.500 0.067 0.000 0.976 172 K HN 0.191 nan 8.250 nan 0.000 0.472 173 N N 1.964 120.718 118.700 0.090 0.000 2.420 173 N HA 0.093 4.831 4.740 -0.004 0.000 0.262 173 N C -0.958 174.639 175.510 0.145 0.000 1.144 173 N CA 0.004 53.127 53.050 0.120 0.000 0.952 173 N CB 0.914 39.470 38.487 0.114 0.000 1.081 173 N HN 0.127 nan 8.380 nan 0.000 0.480 174 V N 3.788 123.789 119.914 0.145 0.000 2.540 174 V HA 0.512 4.629 4.120 -0.004 0.000 0.302 174 V C 0.284 176.451 176.094 0.121 0.000 1.035 174 V CA -0.759 61.614 62.300 0.121 0.000 0.873 174 V CB 1.926 33.807 31.823 0.097 0.000 0.992 174 V HN 0.435 nan 8.190 nan 0.000 0.428 175 I N 4.078 124.700 120.570 0.087 0.000 2.433 175 I HA 0.519 4.686 4.170 -0.004 0.000 0.292 175 I C -0.735 175.406 176.117 0.040 0.000 1.001 175 I CA -0.902 60.424 61.300 0.043 0.000 1.119 175 I CB 2.202 40.194 38.000 -0.013 0.000 1.289 175 I HN 0.271 nan 8.210 nan 0.000 0.438 176 V N 5.598 125.545 119.914 0.056 0.000 2.384 176 V HA 0.398 4.516 4.120 -0.004 0.000 0.287 176 V C -0.030 176.098 176.094 0.057 0.000 1.020 176 V CA -0.472 61.886 62.300 0.097 0.000 0.850 176 V CB 1.255 33.189 31.823 0.185 0.000 0.987 176 V HN 0.981 nan 8.190 nan 0.000 0.436 177 C N 2.475 121.805 119.300 0.050 0.000 2.913 177 C HA 1.118 5.576 4.460 -0.004 0.000 0.322 177 C C 0.349 175.352 174.990 0.021 0.000 1.292 177 C CA -0.162 58.896 59.018 0.067 0.000 1.649 177 C CB 1.078 28.859 27.740 0.068 0.000 2.139 177 C HN 1.424 nan 8.230 nan 0.000 0.475 178 G N -0.361 108.477 108.800 0.063 0.000 2.341 178 G HA2 0.575 4.533 3.960 -0.004 0.000 0.293 178 G HA3 0.575 4.533 3.960 -0.004 0.000 0.293 178 G C -0.578 174.297 174.900 -0.041 0.000 1.298 178 G CA 0.018 45.078 45.100 -0.066 0.000 0.868 178 G HN 1.641 nan 8.290 nan 0.000 0.540 179 G N -1.260 107.461 108.800 -0.132 0.000 2.531 179 G HA2 0.598 4.556 3.960 -0.004 0.000 0.313 179 G HA3 0.598 4.556 3.960 -0.004 0.000 0.313 179 G C 0.248 175.001 174.900 -0.245 0.000 1.238 179 G CA 0.316 45.208 45.100 -0.347 0.000 0.994 179 G HN 1.038 nan 8.290 nan 0.000 0.493 180 T N 0.101 114.473 114.554 -0.302 0.000 2.871 180 T HA 0.367 4.715 4.350 -0.004 0.000 0.296 180 T C 1.452 176.171 174.700 0.032 0.000 0.998 180 T CA 1.465 63.561 62.100 -0.008 0.000 1.162 180 T CB 0.533 69.414 68.868 0.022 0.000 0.947 180 T HN 1.856 nan 8.240 nan 0.000 0.536 181 G N 2.496 111.353 108.800 0.095 0.000 2.143 181 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.249 181 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.249 181 G C 1.027 176.011 174.900 0.141 0.000 0.981 181 G CA 0.529 45.703 45.100 0.122 0.000 0.665 181 G HN 1.032 nan 8.290 nan 0.000 0.528 182 S N -0.607 115.158 115.700 0.109 0.000 2.528 182 S HA 0.412 4.880 4.470 -0.004 0.000 0.219 182 S C 2.066 176.740 174.600 0.123 0.000 0.985 182 S CA 1.257 59.511 58.200 0.090 0.000 0.914 182 S CB 0.232 63.439 63.200 0.011 0.000 0.776 182 S HN 2.334 nan 8.310 nan 0.000 0.526 183 G N 1.756 110.641 108.800 0.143 0.000 2.171 183 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.238 183 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.238 183 G C 0.590 175.604 174.900 0.191 0.000 1.039 183 G CA 0.398 45.610 45.100 0.186 0.000 0.759 183 G HN 0.502 nan 8.290 nan 0.000 0.501 184 K N -0.727 119.763 120.400 0.150 0.000 2.001 184 K HA -0.126 4.192 4.320 -0.004 0.000 0.214 184 K C 2.643 179.326 176.600 0.138 0.000 1.050 184 K CA 2.081 58.453 56.287 0.142 0.000 0.934 184 K CB -0.332 32.240 32.500 0.121 0.000 0.718 184 K HN 0.380 nan 8.250 nan 0.000 0.443 185 T N 0.708 115.330 114.554 0.113 0.000 2.777 185 T HA -0.109 4.238 4.350 -0.004 0.000 0.266 185 T C 1.933 176.693 174.700 0.099 0.000 1.040 185 T CA 1.757 63.905 62.100 0.080 0.000 1.141 185 T CB -0.381 68.527 68.868 0.066 0.000 0.868 185 T HN 0.302 nan 8.240 nan 0.000 0.444 186 T N 1.033 115.690 114.554 0.171 0.000 2.720 186 T HA -0.145 4.202 4.350 -0.004 0.000 0.268 186 T C 1.632 176.494 174.700 0.269 0.000 1.037 186 T CA 1.376 63.639 62.100 0.272 0.000 1.144 186 T CB -0.492 68.593 68.868 0.362 0.000 0.864 186 T HN 0.466 nan 8.240 nan 0.000 0.444 187 Y N 1.007 121.286 120.300 -0.035 0.000 2.220 187 Y HA 0.098 4.646 4.550 -0.004 0.000 0.291 187 Y C 2.103 177.856 175.900 -0.245 0.000 1.129 187 Y CA 0.429 58.238 58.100 -0.485 0.000 1.161 187 Y CB -0.407 37.663 38.460 -0.651 0.000 0.997 187 Y HN 0.166 nan 8.280 nan 0.000 0.522 188 I N 0.024 120.498 120.570 -0.160 0.000 2.394 188 I HA -0.281 3.887 4.170 -0.004 0.000 0.251 188 I C 2.064 178.068 176.117 -0.189 0.000 1.136 188 I CA 1.386 62.570 61.300 -0.194 0.000 1.425 188 I CB -0.185 37.785 38.000 -0.050 0.000 1.079 188 I HN 0.175 nan 8.210 nan 0.000 0.425 189 K N 0.105 120.434 120.400 -0.119 0.000 2.097 189 K HA -0.141 4.176 4.320 -0.004 0.000 0.205 189 K C 2.223 178.770 176.600 -0.090 0.000 1.050 189 K CA 1.634 57.859 56.287 -0.104 0.000 0.938 189 K CB -0.123 32.350 32.500 -0.046 0.000 0.718 189 K HN 0.446 nan 8.250 nan 0.000 0.442 190 S N 1.447 117.105 115.700 -0.071 0.000 2.387 190 S HA -0.099 4.369 4.470 -0.004 0.000 0.226 190 S C 2.043 176.532 174.600 -0.185 0.000 1.026 190 S CA 0.872 59.068 58.200 -0.006 0.000 0.972 190 S CB -0.629 62.729 63.200 0.264 0.000 0.814 190 S HN 0.456 nan 8.310 nan 0.000 0.477 191 I N -1.598 118.786 120.570 -0.310 0.000 3.001 191 I HA 0.113 4.280 4.170 -0.004 0.000 0.268 191 I C 2.213 178.211 176.117 -0.199 0.000 1.267 191 I CA 0.723 61.889 61.300 -0.223 0.000 1.472 191 I CB -0.591 37.260 38.000 -0.249 0.000 1.089 191 I HN 0.163 nan 8.210 nan 0.000 0.468 192 M N 1.189 120.667 119.600 -0.204 0.000 2.346 192 M HA -0.172 4.306 4.480 -0.004 0.000 0.263 192 M C 1.892 178.088 176.300 -0.174 0.000 1.064 192 M CA 1.682 56.907 55.300 -0.125 0.000 1.083 192 M CB -0.475 32.069 32.600 -0.094 0.000 1.399 192 M HN 0.331 nan 8.290 nan 0.000 0.435 193 E N -0.114 119.752 120.200 -0.556 0.000 2.171 193 E HA -0.196 4.152 4.350 -0.004 0.000 0.197 193 E C 1.265 177.402 176.600 -0.773 0.000 0.997 193 E CA 1.242 57.030 56.400 -1.020 0.000 0.810 193 E CB -0.121 28.753 29.700 -1.377 0.000 0.738 193 E HN 0.576 nan 8.360 nan 0.000 0.467 194 F N 0.070 119.938 119.950 -0.136 0.000 2.765 194 F HA 0.204 4.728 4.527 -0.004 0.000 0.302 194 F C 0.772 176.564 175.800 -0.014 0.000 1.111 194 F CA -0.402 57.543 58.000 -0.090 0.000 1.359 194 F CB 0.283 39.213 39.000 -0.116 0.000 1.097 194 F HN -0.175 nan 8.300 nan 0.000 0.577 195 I N 3.146 123.796 120.570 0.133 0.000 2.505 195 I HA 0.094 4.261 4.170 -0.004 0.000 0.287 195 I C -2.122 174.159 176.117 0.272 0.000 1.104 195 I CA -1.926 59.485 61.300 0.185 0.000 1.387 195 I CB 0.020 38.095 38.000 0.125 0.000 1.404 195 I HN -0.281 nan 8.210 nan 0.000 0.528 196 P HA -0.097 nan 4.420 nan 0.000 0.263 196 P C 0.407 177.827 177.300 0.200 0.000 1.175 196 P CA 0.078 63.261 63.100 0.140 0.000 0.761 196 P CB 0.408 32.170 31.700 0.103 0.000 0.794 197 K N 2.638 123.074 120.400 0.060 0.000 2.360 197 K HA -0.175 4.143 4.320 -0.004 0.000 0.201 197 K C 0.662 177.346 176.600 0.139 0.000 1.046 197 K CA 1.559 57.837 56.287 -0.016 0.000 0.945 197 K CB -0.231 32.218 32.500 -0.085 0.000 0.750 197 K HN 0.266 nan 8.250 nan 0.000 0.464 198 E N 1.553 121.827 120.200 0.124 0.000 2.358 198 E HA -0.002 4.345 4.350 -0.004 0.000 0.195 198 E C -0.170 176.505 176.600 0.125 0.000 1.010 198 E CA 0.458 56.920 56.400 0.104 0.000 0.856 198 E CB 0.110 29.849 29.700 0.066 0.000 0.795 198 E HN 0.340 nan 8.360 nan 0.000 0.504 199 E N 1.449 121.755 120.200 0.176 0.000 2.344 199 E HA 0.039 4.387 4.350 -0.004 0.000 0.270 199 E C 0.020 176.690 176.600 0.116 0.000 1.021 199 E CA -0.153 56.321 56.400 0.122 0.000 0.887 199 E CB 0.842 30.600 29.700 0.097 0.000 0.997 199 E HN 0.076 nan 8.360 nan 0.000 0.429 200 R N 3.702 124.240 120.500 0.063 0.000 2.316 200 R HA 0.249 4.586 4.340 -0.004 0.000 0.314 200 R C -0.453 175.871 176.300 0.039 0.000 1.069 200 R CA -0.110 56.020 56.100 0.051 0.000 0.959 200 R CB 0.231 30.544 30.300 0.021 0.000 0.987 200 R HN 0.453 nan 8.270 nan 0.000 0.446 201 I N 6.288 126.893 120.570 0.058 0.000 2.433 201 I HA 0.341 4.509 4.170 -0.004 0.000 0.292 201 I C -0.274 175.905 176.117 0.104 0.000 1.001 201 I CA -0.895 60.452 61.300 0.078 0.000 1.119 201 I CB 1.989 40.052 38.000 0.106 0.000 1.289 201 I HN 0.538 nan 8.210 nan 0.000 0.438 202 I N 5.035 125.667 120.570 0.103 0.000 2.406 202 I HA 0.289 4.457 4.170 -0.004 0.000 0.290 202 I C 0.014 176.203 176.117 0.120 0.000 0.999 202 I CA -0.266 61.091 61.300 0.096 0.000 1.124 202 I CB 1.982 40.019 38.000 0.062 0.000 1.289 202 I HN 0.601 nan 8.210 nan 0.000 0.441 203 S N 6.699 122.481 115.700 0.136 0.000 2.549 203 S HA 0.804 5.272 4.470 -0.004 0.000 0.297 203 S C -0.686 173.899 174.600 -0.025 0.000 1.115 203 S CA -0.715 57.541 58.200 0.093 0.000 1.059 203 S CB 1.904 65.209 63.200 0.175 0.000 1.046 203 S HN 0.459 nan 8.310 nan 0.000 0.506 204 I N 1.639 122.203 120.570 -0.011 0.000 2.439 204 I HA 0.489 4.657 4.170 -0.004 0.000 0.285 204 I C -0.333 175.825 176.117 0.070 0.000 1.021 204 I CA -0.179 61.130 61.300 0.016 0.000 1.091 204 I CB 1.694 39.753 38.000 0.098 0.000 1.242 204 I HN 0.743 nan 8.210 nan 0.000 0.439 205 E N 3.549 123.721 120.200 -0.046 0.000 2.408 205 E HA 0.208 4.555 4.350 -0.004 0.000 0.275 205 E C -0.432 175.971 176.600 -0.329 0.000 0.935 205 E CA -0.683 55.694 56.400 -0.038 0.000 0.775 205 E CB 2.551 32.235 29.700 -0.028 0.000 1.277 205 E HN 0.448 nan 8.360 nan 0.000 0.455 206 D N 0.261 120.392 120.400 -0.447 0.000 2.144 206 D HA -0.033 4.605 4.640 -0.004 0.000 0.207 206 D C 0.300 176.514 176.300 -0.143 0.000 0.970 206 D CA 1.215 54.820 54.000 -0.658 0.000 0.853 206 D CB 0.467 41.030 40.800 -0.395 0.000 1.007 206 D HN 0.482 nan 8.370 nan 0.000 0.469 207 T N -1.836 112.719 114.554 0.002 0.000 2.887 207 T HA 0.377 4.725 4.350 -0.004 0.000 0.288 207 T C -0.199 174.610 174.700 0.183 0.000 1.021 207 T CA -0.870 61.254 62.100 0.039 0.000 1.000 207 T CB 2.088 70.955 68.868 -0.002 0.000 1.034 207 T HN -0.064 nan 8.240 nan 0.000 0.467 208 E N 0.994 121.276 120.200 0.137 0.000 1.985 208 E HA 0.085 4.433 4.350 -0.004 0.000 0.268 208 E C 0.116 176.791 176.600 0.124 0.000 1.219 208 E CA 0.033 56.575 56.400 0.238 0.000 0.942 208 E CB 0.287 30.042 29.700 0.091 0.000 1.045 208 E HN 0.692 nan 8.360 nan 0.000 0.413 209 E N 2.874 123.143 120.200 0.115 0.000 2.306 209 E HA 0.194 4.542 4.350 -0.004 0.000 0.201 209 E C -0.041 176.559 176.600 -0.001 0.000 0.874 209 E CA -0.043 56.384 56.400 0.046 0.000 0.972 209 E CB 0.384 30.106 29.700 0.037 0.000 0.957 209 E HN 0.509 nan 8.360 nan 0.000 0.492 210 I N 1.494 122.046 120.570 -0.030 0.000 2.648 210 I HA 0.025 4.193 4.170 -0.004 0.000 0.284 210 I C -0.535 175.449 176.117 -0.221 0.000 1.153 210 I CA -0.133 61.052 61.300 -0.192 0.000 1.426 210 I CB 0.718 38.532 38.000 -0.310 0.000 1.381 210 I HN -0.203 nan 8.210 nan 0.000 0.571 211 V N 7.162 126.884 119.914 -0.319 0.000 2.540 211 V HA 0.340 4.458 4.120 -0.004 0.000 0.302 211 V C -0.571 175.287 176.094 -0.394 0.000 1.035 211 V CA -0.615 61.551 62.300 -0.223 0.000 0.873 211 V CB 1.573 33.326 31.823 -0.117 0.000 0.992 211 V HN 0.334 nan 8.190 nan 0.000 0.428 212 F N 3.853 123.657 119.950 -0.243 0.000 2.313 212 F HA 0.480 5.004 4.527 -0.004 0.000 0.369 212 F C 1.175 176.856 175.800 -0.198 0.000 1.109 212 F CA -0.300 57.518 58.000 -0.303 0.000 1.132 212 F CB 1.117 39.618 39.000 -0.832 0.000 1.291 212 F HN 0.420 nan 8.300 nan 0.000 0.496 213 K N 1.124 121.468 120.400 -0.094 0.000 2.360 213 K HA 0.139 4.456 4.320 -0.004 0.000 0.196 213 K C 0.670 176.963 176.600 -0.512 0.000 1.049 213 K CA 0.244 56.341 56.287 -0.317 0.000 1.049 213 K CB 0.445 32.662 32.500 -0.472 0.000 0.881 213 K HN 0.650 nan 8.250 nan 0.000 0.542 214 H N -1.012 118.026 119.070 -0.054 0.000 3.058 214 H HA 0.176 4.730 4.556 -0.004 0.000 0.266 214 H C -0.357 174.678 175.328 -0.490 0.000 1.135 214 H CA 0.083 55.964 56.048 -0.278 0.000 1.174 214 H CB 0.730 30.255 29.762 -0.396 0.000 1.581 214 H HN 0.092 nan 8.280 nan 0.000 0.553 215 H N 0.068 119.244 119.070 0.177 0.000 2.689 215 H HA 0.279 4.833 4.556 -0.003 0.000 0.346 215 H C 0.475 175.952 175.328 0.247 0.000 1.037 215 H CA -0.483 55.686 56.048 0.202 0.000 1.234 215 H CB 2.102 32.014 29.762 0.250 0.000 1.572 215 H HN -0.080 nan 8.280 nan 0.000 0.524 216 K N 1.091 121.661 120.400 0.283 0.000 2.334 216 K HA 0.053 4.370 4.320 -0.004 0.000 0.195 216 K C 0.308 176.996 176.600 0.147 0.000 1.045 216 K CA 0.072 56.495 56.287 0.227 0.000 1.004 216 K CB 0.502 33.066 32.500 0.106 0.000 0.837 216 K HN 0.250 nan 8.250 nan 0.000 0.510 217 N N 1.299 120.094 118.700 0.158 0.000 2.558 217 N HA 0.070 4.808 4.740 -0.004 0.000 0.233 217 N C -1.577 173.978 175.510 0.076 0.000 1.038 217 N CA -0.369 52.706 53.050 0.041 0.000 0.934 217 N CB 0.103 38.618 38.487 0.046 0.000 1.175 217 N HN 0.065 nan 8.380 nan 0.000 0.512 218 Y N -0.812 119.380 120.300 -0.181 0.000 2.624 218 Y HA 0.657 5.204 4.550 -0.004 0.000 0.334 218 Y C -1.395 174.326 175.900 -0.298 0.000 1.155 218 Y CA -0.979 56.926 58.100 -0.326 0.000 1.046 218 Y CB 0.901 38.886 38.460 -0.791 0.000 1.316 218 Y HN 0.060 nan 8.280 nan 0.000 0.457 219 T N 2.355 116.841 114.554 -0.115 0.000 2.971 219 T HA 0.350 4.697 4.350 -0.004 0.000 0.304 219 T C -1.248 173.460 174.700 0.014 0.000 1.038 219 T CA -0.866 61.176 62.100 -0.098 0.000 1.007 219 T CB 1.751 70.572 68.868 -0.079 0.000 1.055 219 T HN 0.671 nan 8.240 nan 0.000 0.451 220 Q N 2.197 122.027 119.800 0.050 0.000 2.257 220 Q HA 0.646 4.984 4.340 -0.004 0.000 0.255 220 Q C -0.803 175.099 176.000 -0.163 0.000 0.920 220 Q CA -0.540 55.247 55.803 -0.027 0.000 0.927 220 Q CB 1.530 30.334 28.738 0.111 0.000 1.229 220 Q HN 0.486 nan 8.270 nan 0.000 0.433 221 L N 2.977 123.998 121.223 -0.336 0.000 2.346 221 L HA 0.601 4.939 4.340 -0.004 0.000 0.276 221 L C -0.993 175.588 176.870 -0.482 0.000 1.006 221 L CA -0.670 54.035 54.840 -0.224 0.000 0.817 221 L CB 0.981 43.015 42.059 -0.041 0.000 1.272 221 L HN 0.555 nan 8.230 nan 0.000 0.421 222 F N 2.375 122.378 119.950 0.089 0.000 2.529 222 F HA 0.509 5.034 4.527 -0.004 0.000 0.320 222 F C -0.026 175.814 175.800 0.067 0.000 1.118 222 F CA -0.749 57.257 58.000 0.011 0.000 0.915 222 F CB 1.740 40.715 39.000 -0.040 0.000 1.161 222 F HN 0.235 nan 8.300 nan 0.000 0.445 223 F N 0.400 120.467 119.950 0.195 0.000 2.509 223 F HA 1.027 5.554 4.527 -0.001 0.000 0.334 223 F C 0.032 175.901 175.800 0.115 0.000 1.060 223 F CA -1.500 56.574 58.000 0.123 0.000 0.997 223 F CB 1.590 40.637 39.000 0.077 0.000 1.271 223 F HN 0.723 nan 8.300 nan 0.000 0.488 224 G N -0.429 108.554 108.800 0.305 0.000 2.318 224 G HA2 0.530 4.488 3.960 -0.004 0.000 0.302 224 G HA3 0.530 4.488 3.960 -0.004 0.000 0.302 224 G C -0.406 174.574 174.900 0.133 0.000 1.633 224 G CA -0.080 45.123 45.100 0.170 0.000 0.965 224 G HN 2.218 nan 8.290 nan 0.000 0.698 225 G N 1.123 109.987 108.800 0.107 0.000 2.523 225 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.271 225 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.271 225 G C 0.987 175.936 174.900 0.082 0.000 1.146 225 G CA 0.690 45.836 45.100 0.077 0.000 0.961 225 G HN 1.363 nan 8.290 nan 0.000 0.549 226 N N 0.929 119.669 118.700 0.068 0.000 2.398 226 N HA 0.133 4.871 4.740 -0.004 0.000 0.188 226 N C 0.226 175.780 175.510 0.072 0.000 1.122 226 N CA 0.272 53.359 53.050 0.061 0.000 0.866 226 N CB 0.319 38.832 38.487 0.044 0.000 0.970 226 N HN 0.324 nan 8.380 nan 0.000 0.462 227 I N 2.089 122.719 120.570 0.100 0.000 2.304 227 I HA 0.085 4.253 4.170 -0.004 0.000 0.291 227 I C 1.029 177.245 176.117 0.165 0.000 1.018 227 I CA -0.116 61.257 61.300 0.123 0.000 1.260 227 I CB 0.762 38.848 38.000 0.144 0.000 1.390 227 I HN -0.079 nan 8.210 nan 0.000 0.475 228 T N 1.381 115.992 114.554 0.094 0.000 2.912 228 T HA 0.205 4.553 4.350 -0.004 0.000 0.280 228 T C 1.237 175.866 174.700 -0.119 0.000 0.989 228 T CA -0.471 61.632 62.100 0.005 0.000 0.995 228 T CB 1.757 70.603 68.868 -0.037 0.000 1.077 228 T HN 0.492 nan 8.240 nan 0.000 0.531 229 S N 0.267 115.629 115.700 -0.563 0.000 2.383 229 S HA -0.115 4.353 4.470 -0.004 0.000 0.229 229 S C 2.309 176.758 174.600 -0.252 0.000 1.030 229 S CA 1.392 59.137 58.200 -0.759 0.000 1.002 229 S CB -1.209 61.337 63.200 -1.090 0.000 0.829 229 S HN 0.901 nan 8.310 nan 0.000 0.467 230 A N 1.272 123.997 122.820 -0.158 0.000 1.933 230 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 230 A C 1.894 179.472 177.584 -0.011 0.000 1.175 230 A CA 1.805 53.815 52.037 -0.046 0.000 0.628 230 A CB -0.763 18.231 19.000 -0.011 0.000 0.814 230 A HN 0.559 nan 8.150 nan 0.000 0.444 231 D N -0.330 120.068 120.400 -0.004 0.000 2.117 231 D HA -0.119 4.519 4.640 -0.004 0.000 0.197 231 D C 2.049 178.373 176.300 0.039 0.000 0.987 231 D CA 1.502 55.519 54.000 0.027 0.000 0.829 231 D CB -0.576 40.252 40.800 0.046 0.000 0.961 231 D HN 0.468 nan 8.370 nan 0.000 0.460 232 C N 0.507 119.837 119.300 0.050 0.000 2.440 232 C HA -0.050 4.407 4.460 -0.004 0.000 0.278 232 C C 2.632 177.649 174.990 0.045 0.000 1.295 232 C CA -0.158 58.900 59.018 0.067 0.000 1.738 232 C CB -0.830 26.980 27.740 0.118 0.000 1.987 232 C HN 0.290 nan 8.230 nan 0.000 0.492 233 L N 1.597 122.837 121.223 0.028 0.000 2.012 233 L HA -0.145 4.193 4.340 -0.004 0.000 0.210 233 L C 2.518 179.397 176.870 0.014 0.000 1.073 233 L CA 1.824 56.679 54.840 0.025 0.000 0.748 233 L CB -1.148 40.924 42.059 0.022 0.000 0.891 233 L HN 0.386 nan 8.230 nan 0.000 0.431 234 K N -1.417 118.991 120.400 0.014 0.000 2.026 234 K HA -0.179 4.138 4.320 -0.004 0.000 0.208 234 K C 2.412 179.025 176.600 0.021 0.000 1.048 234 K CA 1.635 57.929 56.287 0.012 0.000 0.929 234 K CB -0.160 32.350 32.500 0.016 0.000 0.713 234 K HN 0.204 nan 8.250 nan 0.000 0.439 235 S N 0.016 115.734 115.700 0.029 0.000 2.368 235 S HA -0.192 4.276 4.470 -0.004 0.000 0.225 235 S C 2.187 176.809 174.600 0.037 0.000 1.030 235 S CA 1.360 59.579 58.200 0.033 0.000 0.999 235 S CB -0.669 62.553 63.200 0.038 0.000 0.844 235 S HN 0.616 nan 8.310 nan 0.000 0.459 236 C N 1.498 120.823 119.300 0.041 0.000 2.401 236 C HA -0.038 4.419 4.460 -0.004 0.000 0.276 236 C C 2.420 177.456 174.990 0.078 0.000 1.233 236 C CA 1.053 60.103 59.018 0.054 0.000 1.753 236 C CB -1.741 26.033 27.740 0.057 0.000 2.029 236 C HN 0.686 nan 8.230 nan 0.000 0.478 237 L N -0.163 121.099 121.223 0.066 0.000 2.362 237 L HA -0.035 4.303 4.340 -0.004 0.000 0.219 237 L C 2.467 179.396 176.870 0.097 0.000 1.134 237 L CA 1.182 56.086 54.840 0.106 0.000 0.807 237 L CB -0.538 41.533 42.059 0.019 0.000 0.927 237 L HN 0.365 nan 8.230 nan 0.000 0.447 238 R N -0.694 119.840 120.500 0.057 0.000 2.427 238 R HA 0.207 4.544 4.340 -0.004 0.000 0.262 238 R C 0.986 177.303 176.300 0.029 0.000 0.943 238 R CA -0.001 56.122 56.100 0.038 0.000 1.081 238 R CB 0.274 30.590 30.300 0.027 0.000 1.166 238 R HN 0.309 nan 8.270 nan 0.000 0.534 239 M N -0.027 119.594 119.600 0.036 0.000 2.496 239 M HA 0.207 4.685 4.480 -0.004 0.000 0.330 239 M C -0.141 176.166 176.300 0.011 0.000 1.133 239 M CA -0.350 54.962 55.300 0.020 0.000 0.964 239 M CB 0.889 33.502 32.600 0.022 0.000 1.401 239 M HN -0.168 nan 8.290 nan 0.000 0.520 240 R N 1.270 121.775 120.500 0.008 0.000 3.333 240 R HA -0.096 4.242 4.340 -0.004 0.000 0.256 240 R C -2.748 173.535 176.300 -0.028 0.000 1.010 240 R CA 0.188 56.275 56.100 -0.022 0.000 0.680 240 R CB -2.036 28.249 30.300 -0.025 0.000 1.102 240 R HN 0.215 nan 8.270 nan 0.000 0.440 241 P HA 0.196 nan 4.420 nan 0.000 0.277 241 P C -0.230 177.042 177.300 -0.046 0.000 1.240 241 P CA -0.248 62.854 63.100 0.004 0.000 0.798 241 P CB 0.848 32.590 31.700 0.070 0.000 0.979 242 D N 0.712 121.102 120.400 -0.017 0.000 2.262 242 D HA 0.053 4.690 4.640 -0.004 0.000 0.212 242 D C 0.455 176.759 176.300 0.008 0.000 0.964 242 D CA 1.033 55.018 54.000 -0.025 0.000 0.875 242 D CB 0.472 41.271 40.800 -0.002 0.000 0.996 242 D HN 0.271 nan 8.370 nan 0.000 0.497 243 R N 0.425 120.944 120.500 0.032 0.000 2.686 243 R HA 0.554 4.892 4.340 -0.004 0.000 0.283 243 R C -0.577 175.772 176.300 0.081 0.000 0.978 243 R CA -0.608 55.524 56.100 0.053 0.000 0.897 243 R CB 2.153 32.464 30.300 0.018 0.000 1.192 243 R HN -0.062 nan 8.270 nan 0.000 0.457 244 I N 3.688 124.322 120.570 0.106 0.000 2.378 244 I HA 0.437 4.604 4.170 -0.004 0.000 0.291 244 I C 0.044 176.224 176.117 0.105 0.000 0.992 244 I CA -0.543 60.825 61.300 0.115 0.000 1.154 244 I CB 1.546 39.627 38.000 0.135 0.000 1.315 244 I HN 0.343 nan 8.210 nan 0.000 0.448 245 I N 7.240 127.862 120.570 0.086 0.000 2.390 245 I HA 0.234 4.402 4.170 -0.004 0.000 0.283 245 I C -0.724 175.424 176.117 0.052 0.000 1.016 245 I CA -0.712 60.622 61.300 0.058 0.000 1.151 245 I CB 1.501 39.508 38.000 0.013 0.000 1.293 245 I HN 0.333 nan 8.210 nan 0.000 0.458 246 L N 6.306 127.560 121.223 0.051 0.000 2.261 246 L HA 0.471 4.809 4.340 -0.004 0.000 0.289 246 L C 1.287 178.152 176.870 -0.008 0.000 1.059 246 L CA 0.331 55.186 54.840 0.024 0.000 0.816 246 L CB 1.101 43.153 42.059 -0.011 0.000 1.191 246 L HN 0.665 nan 8.230 nan 0.000 0.431 247 G N 4.080 112.895 108.800 0.026 0.000 2.513 247 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.219 247 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.219 247 G C 0.391 175.288 174.900 -0.006 0.000 1.160 247 G CA 0.920 46.031 45.100 0.018 0.000 0.767 247 G HN 0.653 nan 8.290 nan 0.000 0.571 248 E N -1.532 118.664 120.200 -0.007 0.000 2.363 248 E HA 0.404 4.752 4.350 -0.004 0.000 0.281 248 E C -1.834 174.703 176.600 -0.106 0.000 0.953 248 E CA -0.934 55.427 56.400 -0.064 0.000 0.778 248 E CB 1.265 30.934 29.700 -0.052 0.000 1.220 248 E HN -0.054 nan 8.360 nan 0.000 0.431 249 L N 4.153 125.269 121.223 -0.178 0.000 2.265 249 L HA 0.437 4.775 4.340 -0.004 0.000 0.288 249 L C 0.923 177.713 176.870 -0.134 0.000 1.058 249 L CA 0.491 55.212 54.840 -0.197 0.000 0.809 249 L CB 0.927 42.811 42.059 -0.291 0.000 1.179 249 L HN 0.706 nan 8.230 nan 0.000 0.429 250 R N 0.815 121.257 120.500 -0.096 0.000 2.167 250 R HA 0.297 4.634 4.340 -0.004 0.000 0.195 250 R C 0.469 176.745 176.300 -0.041 0.000 1.027 250 R CA 0.178 56.239 56.100 -0.064 0.000 1.114 250 R CB 0.687 30.967 30.300 -0.033 0.000 1.075 250 R HN 0.669 nan 8.270 nan 0.000 0.538 251 S N -1.275 114.404 115.700 -0.035 0.000 4.244 251 S HA 0.017 4.485 4.470 -0.004 0.000 0.239 251 S C 0.770 175.381 174.600 0.020 0.000 1.097 251 S CA 0.106 58.302 58.200 -0.007 0.000 1.376 251 S CB 0.321 63.517 63.200 -0.007 0.000 1.691 251 S HN 0.230 nan 8.310 nan 0.000 0.661 252 S N 1.215 116.931 115.700 0.027 0.000 2.474 252 S HA -0.081 4.387 4.470 -0.004 0.000 0.235 252 S C 1.037 175.707 174.600 0.116 0.000 0.997 252 S CA 1.686 59.926 58.200 0.066 0.000 0.949 252 S CB -0.748 62.475 63.200 0.038 0.000 0.766 252 S HN 0.597 nan 8.310 nan 0.000 0.517 253 E N 2.300 122.537 120.200 0.062 0.000 2.409 253 E HA 0.190 4.538 4.350 -0.004 0.000 0.198 253 E C 1.908 178.616 176.600 0.180 0.000 1.024 253 E CA 0.782 57.229 56.400 0.078 0.000 0.861 253 E CB -0.755 28.921 29.700 -0.041 0.000 0.788 253 E HN 0.685 nan 8.360 nan 0.000 0.521 254 A N 0.535 123.472 122.820 0.195 0.000 2.024 254 A HA -0.219 4.099 4.320 -0.004 0.000 0.220 254 A C 1.991 179.907 177.584 0.554 0.000 1.164 254 A CA 1.346 53.586 52.037 0.338 0.000 0.643 254 A CB -0.732 18.385 19.000 0.195 0.000 0.806 254 A HN 0.441 nan 8.150 nan 0.000 0.451 255 Y N 1.037 121.516 120.300 0.298 0.000 2.220 255 Y HA -0.162 4.392 4.550 0.007 0.000 0.291 255 Y C 1.912 177.953 175.900 0.234 0.000 1.129 255 Y CA 1.803 60.062 58.100 0.264 0.000 1.161 255 Y CB -0.084 38.465 38.460 0.149 0.000 0.997 255 Y HN 0.382 nan 8.280 nan 0.000 0.522 256 D N -0.288 120.212 120.400 0.166 0.000 2.117 256 D HA -0.220 4.418 4.640 -0.004 0.000 0.197 256 D C 2.018 178.343 176.300 0.042 0.000 0.987 256 D CA 1.509 55.532 54.000 0.037 0.000 0.829 256 D CB -0.655 40.200 40.800 0.092 0.000 0.961 256 D HN 0.411 nan 8.370 nan 0.000 0.460 257 F N 1.440 121.406 119.950 0.027 0.000 2.095 257 F HA -0.299 4.224 4.527 -0.006 0.000 0.298 257 F C 2.321 178.146 175.800 0.042 0.000 1.104 257 F CA 1.195 59.227 58.000 0.053 0.000 1.232 257 F CB -0.693 38.388 39.000 0.135 0.000 0.987 257 F HN -0.087 nan 8.300 nan 0.000 0.475 258 Y N 1.628 121.841 120.300 -0.144 0.000 2.165 258 Y HA -0.280 4.267 4.550 -0.005 0.000 0.286 258 Y C 2.383 177.989 175.900 -0.490 0.000 1.155 258 Y CA 2.329 60.158 58.100 -0.452 0.000 1.164 258 Y CB -0.970 37.182 38.460 -0.512 0.000 0.978 258 Y HN 0.129 nan 8.280 nan 0.000 0.513 259 N N -0.291 118.088 118.700 -0.534 0.000 2.244 259 N HA -0.151 4.586 4.740 -0.004 0.000 0.183 259 N C 1.944 177.175 175.510 -0.466 0.000 1.016 259 N CA 1.532 54.260 53.050 -0.536 0.000 0.866 259 N CB -0.260 37.984 38.487 -0.406 0.000 0.980 259 N HN 0.302 nan 8.380 nan 0.000 0.430 260 V N 2.104 121.770 119.914 -0.413 0.000 2.343 260 V HA -0.184 3.934 4.120 -0.004 0.000 0.247 260 V C 2.378 178.187 176.094 -0.475 0.000 1.051 260 V CA 1.196 63.238 62.300 -0.430 0.000 1.036 260 V CB -0.513 31.125 31.823 -0.308 0.000 0.654 260 V HN 0.251 nan 8.190 nan 0.000 0.451 261 L N -0.957 119.929 121.223 -0.562 0.000 2.265 261 L HA -0.198 4.140 4.340 -0.004 0.000 0.215 261 L C 2.164 178.771 176.870 -0.437 0.000 1.117 261 L CA 0.998 55.538 54.840 -0.500 0.000 0.782 261 L CB -0.569 41.136 42.059 -0.589 0.000 0.914 261 L HN 0.413 nan 8.230 nan 0.000 0.441 262 C N -1.790 117.200 119.300 -0.517 0.000 2.780 262 C HA 0.075 4.533 4.460 -0.004 0.000 0.267 262 C C 2.425 177.257 174.990 -0.264 0.000 1.266 262 C CA 0.018 58.786 59.018 -0.417 0.000 1.709 262 C CB -0.324 27.097 27.740 -0.531 0.000 1.975 262 C HN 0.376 nan 8.230 nan 0.000 0.582 263 S N 0.273 115.817 115.700 -0.260 0.000 2.631 263 S HA 0.306 4.773 4.470 -0.004 0.000 0.217 263 S C 1.439 176.053 174.600 0.023 0.000 0.958 263 S CA 0.846 58.947 58.200 -0.166 0.000 0.920 263 S CB -0.096 62.933 63.200 -0.286 0.000 0.776 263 S HN 0.837 nan 8.310 nan 0.000 0.517 264 G N 2.010 110.826 108.800 0.027 0.000 2.165 264 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.226 264 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.226 264 G C -0.268 174.752 174.900 0.199 0.000 1.035 264 G CA -0.413 44.739 45.100 0.088 0.000 0.744 264 G HN 0.627 nan 8.290 nan 0.000 0.501 265 H N -0.207 118.820 119.070 -0.071 0.000 2.525 265 H HA 0.439 4.993 4.556 -0.003 0.000 0.340 265 H C 0.107 175.412 175.328 -0.039 0.000 1.168 265 H CA -0.703 55.316 56.048 -0.048 0.000 1.247 265 H CB 1.321 31.054 29.762 -0.048 0.000 1.568 265 H HN 0.033 nan 8.280 nan 0.000 0.536 266 K N 0.804 121.254 120.400 0.083 0.000 2.227 266 K HA 0.185 4.503 4.320 -0.004 0.000 0.280 266 K C 0.285 176.926 176.600 0.068 0.000 1.041 266 K CA -0.053 56.265 56.287 0.053 0.000 0.905 266 K CB 1.325 33.841 32.500 0.026 0.000 1.068 266 K HN 0.998 nan 8.250 nan 0.000 0.470 267 G N 2.807 111.644 108.800 0.062 0.000 2.351 267 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.297 267 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.297 267 G C -0.034 174.918 174.900 0.087 0.000 1.054 267 G CA -0.115 45.027 45.100 0.070 0.000 1.123 267 G HN 0.545 nan 8.290 nan 0.000 0.512 268 T N 0.499 115.117 114.554 0.105 0.000 2.901 268 T HA 0.503 4.851 4.350 -0.004 0.000 0.301 268 T C 0.495 175.300 174.700 0.176 0.000 1.012 268 T CA 0.102 62.295 62.100 0.156 0.000 1.135 268 T CB 1.507 70.494 68.868 0.198 0.000 0.936 268 T HN 0.354 nan 8.240 nan 0.000 0.539 269 L N 2.754 124.063 121.223 0.144 0.000 2.329 269 L HA 0.712 5.050 4.340 -0.004 0.000 0.279 269 L C 0.412 177.329 176.870 0.078 0.000 1.014 269 L CA -0.081 54.819 54.840 0.102 0.000 0.814 269 L CB 2.237 44.321 42.059 0.042 0.000 1.257 269 L HN 0.715 nan 8.230 nan 0.000 0.424 270 T N 0.356 114.932 114.554 0.036 0.000 2.792 270 T HA 0.725 5.073 4.350 -0.004 0.000 0.303 270 T C -0.866 173.799 174.700 -0.060 0.000 1.310 270 T CA -0.158 61.902 62.100 -0.066 0.000 1.007 270 T CB 1.499 70.203 68.868 -0.273 0.000 1.335 270 T HN 0.714 nan 8.240 nan 0.000 0.504 271 T N 0.677 115.183 114.554 -0.081 0.000 2.942 271 T HA 0.866 5.213 4.350 -0.004 0.000 0.289 271 T C -1.173 173.474 174.700 -0.088 0.000 1.044 271 T CA -0.829 61.244 62.100 -0.045 0.000 1.023 271 T CB 1.652 70.518 68.868 -0.003 0.000 1.123 271 T HN 0.655 nan 8.240 nan 0.000 0.512 272 L N 0.247 121.447 121.223 -0.038 0.000 2.545 272 L HA 0.402 4.740 4.340 -0.004 0.000 0.258 272 L C -1.300 175.629 176.870 0.097 0.000 0.942 272 L CA -0.454 54.361 54.840 -0.042 0.000 0.855 272 L CB 1.933 43.937 42.059 -0.092 0.000 1.374 272 L HN 0.959 nan 8.230 nan 0.000 0.411 273 H N 3.909 122.961 119.070 -0.031 0.000 2.934 273 H HA 0.715 5.269 4.556 -0.004 0.000 0.273 273 H C -0.368 174.951 175.328 -0.016 0.000 1.121 273 H CA 0.098 56.140 56.048 -0.010 0.000 1.451 273 H CB 0.713 30.471 29.762 -0.005 0.000 1.469 273 H HN 0.777 nan 8.280 nan 0.000 0.476 274 A N 2.221 125.104 122.820 0.105 0.000 2.608 274 A HA 0.466 4.784 4.320 -0.004 0.000 0.292 274 A C 0.715 178.335 177.584 0.061 0.000 1.066 274 A CA -0.148 51.910 52.037 0.034 0.000 0.676 274 A CB 0.872 19.855 19.000 -0.029 0.000 1.277 274 A HN 0.700 nan 8.150 nan 0.000 0.413 275 G N -0.288 108.470 108.800 -0.070 0.000 3.126 275 G HA2 0.491 4.449 3.960 -0.004 0.000 0.224 275 G HA3 0.491 4.449 3.960 -0.004 0.000 0.224 275 G C 0.386 174.873 174.900 -0.688 0.000 1.142 275 G CA 1.106 46.070 45.100 -0.227 0.000 0.759 275 G HN 1.999 nan 8.290 nan 0.000 0.550 276 S N -1.802 113.629 115.700 -0.449 0.000 2.656 276 S HA 0.364 4.832 4.470 -0.004 0.000 0.265 276 S C 1.012 175.462 174.600 -0.249 0.000 1.132 276 S CA 0.493 58.459 58.200 -0.389 0.000 0.819 276 S CB 0.759 63.804 63.200 -0.258 0.000 1.119 276 S HN 0.474 nan 8.310 nan 0.000 0.476 277 S N 0.163 115.726 115.700 -0.228 0.000 2.383 277 S HA -0.085 4.383 4.470 -0.004 0.000 0.227 277 S C 1.484 175.891 174.600 -0.322 0.000 1.026 277 S CA 1.584 59.550 58.200 -0.390 0.000 0.981 277 S CB -0.763 62.155 63.200 -0.469 0.000 0.818 277 S HN 0.708 nan 8.310 nan 0.000 0.472 278 E N 1.686 121.827 120.200 -0.099 0.000 2.106 278 E HA -0.035 4.313 4.350 -0.004 0.000 0.192 278 E C 2.017 178.627 176.600 0.016 0.000 0.984 278 E CA 1.292 57.719 56.400 0.045 0.000 0.806 278 E CB -0.414 29.319 29.700 0.055 0.000 0.750 278 E HN 0.750 nan 8.360 nan 0.000 0.458 279 E N -0.256 119.909 120.200 -0.059 0.000 2.110 279 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 279 E C 1.950 178.495 176.600 -0.090 0.000 0.988 279 E CA 0.877 57.244 56.400 -0.056 0.000 0.804 279 E CB -0.146 29.506 29.700 -0.080 0.000 0.745 279 E HN 0.311 nan 8.360 nan 0.000 0.458 280 A N 0.956 123.654 122.820 -0.204 0.000 1.858 280 A HA -0.182 4.136 4.320 -0.004 0.000 0.216 280 A C 1.954 179.360 177.584 -0.298 0.000 1.190 280 A CA 1.259 53.112 52.037 -0.306 0.000 0.617 280 A CB -0.964 17.744 19.000 -0.488 0.000 0.827 280 A HN 0.207 nan 8.150 nan 0.000 0.443 281 F N -0.062 119.799 119.950 -0.149 0.000 2.126 281 F HA -0.168 4.356 4.527 -0.005 0.000 0.299 281 F C 2.224 177.953 175.800 -0.118 0.000 1.096 281 F CA 1.252 59.163 58.000 -0.148 0.000 1.255 281 F CB -0.363 38.576 39.000 -0.102 0.000 0.997 281 F HN 0.132 nan 8.300 nan 0.000 0.479 282 I N -0.209 120.457 120.570 0.159 0.000 2.163 282 I HA -0.316 3.851 4.170 -0.004 0.000 0.243 282 I C 2.573 178.776 176.117 0.143 0.000 1.085 282 I CA 1.326 62.753 61.300 0.211 0.000 1.347 282 I CB -0.369 37.751 38.000 0.200 0.000 1.044 282 I HN 0.014 nan 8.210 nan 0.000 0.408 283 R N 1.269 121.787 120.500 0.029 0.000 2.081 283 R HA -0.121 4.217 4.340 -0.004 0.000 0.235 283 R C 2.190 178.445 176.300 -0.075 0.000 1.131 283 R CA 1.484 57.576 56.100 -0.013 0.000 0.960 283 R CB -0.544 29.728 30.300 -0.046 0.000 0.856 283 R HN 0.265 nan 8.270 nan 0.000 0.436 284 L N -0.287 120.812 121.223 -0.207 0.000 2.042 284 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 284 L C 2.483 179.168 176.870 -0.308 0.000 1.076 284 L CA 1.564 56.121 54.840 -0.471 0.000 0.749 284 L CB -0.582 40.885 42.059 -0.987 0.000 0.893 284 L HN 0.381 nan 8.230 nan 0.000 0.432 285 A N 0.066 122.815 122.820 -0.119 0.000 1.898 285 A HA -0.217 4.101 4.320 -0.004 0.000 0.216 285 A C 1.973 179.650 177.584 0.155 0.000 1.181 285 A CA 2.064 54.112 52.037 0.019 0.000 0.620 285 A CB -0.781 18.038 19.000 -0.302 0.000 0.819 285 A HN 0.531 nan 8.150 nan 0.000 0.442 286 N N -0.590 118.239 118.700 0.215 0.000 2.188 286 N HA -0.089 4.649 4.740 -0.004 0.000 0.184 286 N C 1.855 177.428 175.510 0.105 0.000 1.018 286 N CA 1.500 54.666 53.050 0.193 0.000 0.858 286 N CB -0.261 38.318 38.487 0.154 0.000 0.989 286 N HN 0.455 nan 8.380 nan 0.000 0.426 287 M N 0.381 120.019 119.600 0.065 0.000 2.117 287 M HA -0.114 4.364 4.480 -0.004 0.000 0.262 287 M C 2.021 178.381 176.300 0.100 0.000 1.065 287 M CA 1.240 56.571 55.300 0.053 0.000 1.114 287 M CB -0.187 32.419 32.600 0.011 0.000 1.361 287 M HN 0.082 nan 8.290 nan 0.000 0.408 288 S N 0.222 116.017 115.700 0.159 0.000 2.382 288 S HA -0.089 4.379 4.470 -0.004 0.000 0.228 288 S C 1.966 176.637 174.600 0.119 0.000 1.027 288 S CA 1.436 59.783 58.200 0.244 0.000 0.991 288 S CB -0.251 63.182 63.200 0.387 0.000 0.823 288 S HN 0.414 nan 8.310 nan 0.000 0.469 289 S N 1.680 117.439 115.700 0.098 0.000 2.474 289 S HA -0.049 4.419 4.470 -0.004 0.000 0.235 289 S C 1.953 176.560 174.600 0.011 0.000 0.997 289 S CA 0.970 59.201 58.200 0.052 0.000 0.949 289 S CB -0.241 63.025 63.200 0.110 0.000 0.766 289 S HN 0.733 nan 8.310 nan 0.000 0.517 290 S N 1.179 116.892 115.700 0.022 0.000 2.593 290 S HA 0.122 4.590 4.470 -0.004 0.000 0.217 290 S C 0.355 174.946 174.600 -0.014 0.000 0.966 290 S CA -0.420 57.783 58.200 0.005 0.000 0.914 290 S CB -0.273 62.938 63.200 0.018 0.000 0.776 290 S HN 0.301 nan 8.310 nan 0.000 0.523 291 N N 1.669 120.345 118.700 -0.041 0.000 2.488 291 N HA 0.251 4.989 4.740 -0.004 0.000 0.274 291 N C 0.684 176.107 175.510 -0.145 0.000 1.111 291 N CA 0.092 53.093 53.050 -0.083 0.000 0.974 291 N CB 1.470 39.889 38.487 -0.114 0.000 1.089 291 N HN 0.166 nan 8.380 nan 0.000 0.465 292 S N 2.677 118.319 115.700 -0.096 0.000 2.387 292 S HA -0.199 4.269 4.470 -0.004 0.000 0.230 292 S C 1.674 176.189 174.600 -0.141 0.000 1.035 292 S CA 1.677 59.824 58.200 -0.089 0.000 1.014 292 S CB -0.132 63.041 63.200 -0.046 0.000 0.836 292 S HN 0.770 nan 8.310 nan 0.000 0.466 293 A N 0.422 123.114 122.820 -0.214 0.000 2.168 293 A HA 0.372 4.690 4.320 -0.004 0.000 0.215 293 A C 1.918 179.217 177.584 -0.474 0.000 1.152 293 A CA 1.153 53.030 52.037 -0.268 0.000 0.716 293 A CB -0.434 18.473 19.000 -0.156 0.000 0.794 293 A HN 0.483 nan 8.150 nan 0.000 0.465 294 A N -0.706 121.771 122.820 -0.571 0.000 2.275 294 A HA 0.210 4.528 4.320 -0.004 0.000 0.212 294 A C 1.834 179.310 177.584 -0.180 0.000 1.201 294 A CA 0.542 52.310 52.037 -0.448 0.000 0.843 294 A CB -0.469 18.263 19.000 -0.447 0.000 0.873 294 A HN 0.522 nan 8.150 nan 0.000 0.492 295 R N 0.748 121.164 120.500 -0.139 0.000 2.134 295 R HA -0.189 4.149 4.340 -0.004 0.000 0.248 295 R C 0.497 176.772 176.300 -0.041 0.000 1.143 295 R CA 2.070 58.128 56.100 -0.070 0.000 0.957 295 R CB -0.133 30.133 30.300 -0.057 0.000 0.867 295 R HN 0.475 nan 8.270 nan 0.000 0.441 296 N N 0.089 118.766 118.700 -0.039 0.000 2.268 296 N HA 0.124 4.861 4.740 -0.004 0.000 0.204 296 N C -0.470 175.038 175.510 -0.003 0.000 1.124 296 N CA 0.267 53.308 53.050 -0.014 0.000 0.838 296 N CB 0.589 39.071 38.487 -0.008 0.000 0.994 296 N HN 0.248 nan 8.380 nan 0.000 0.489 297 I N 0.939 121.504 120.570 -0.009 0.000 2.359 297 I HA 0.195 4.362 4.170 -0.004 0.000 0.294 297 I C 0.478 176.609 176.117 0.023 0.000 0.987 297 I CA -0.742 60.563 61.300 0.007 0.000 1.225 297 I CB 1.378 39.384 38.000 0.010 0.000 1.366 297 I HN -0.355 nan 8.210 nan 0.000 0.466 298 K N 3.896 124.314 120.400 0.031 0.000 2.382 298 K HA 0.049 4.366 4.320 -0.004 0.000 0.275 298 K C 0.765 177.418 176.600 0.088 0.000 1.009 298 K CA -0.147 56.180 56.287 0.067 0.000 0.970 298 K CB 0.841 33.376 32.500 0.058 0.000 0.934 298 K HN 0.518 nan 8.250 nan 0.000 0.479 299 F N 2.976 122.925 119.950 -0.001 0.000 2.115 299 F HA -0.285 4.237 4.527 -0.007 0.000 0.300 299 F C 1.571 177.377 175.800 0.010 0.000 1.092 299 F CA 1.955 59.960 58.000 0.009 0.000 1.245 299 F CB 0.099 39.105 39.000 0.010 0.000 0.995 299 F HN 0.657 nan 8.300 nan 0.000 0.481 300 E N 0.072 120.306 120.200 0.058 0.000 2.118 300 E HA -0.174 4.174 4.350 -0.004 0.000 0.195 300 E C 2.345 178.870 176.600 -0.124 0.000 0.992 300 E CA 1.656 58.031 56.400 -0.042 0.000 0.804 300 E CB -0.462 29.280 29.700 0.070 0.000 0.741 300 E HN 0.361 nan 8.360 nan 0.000 0.458 301 S N 0.279 115.925 115.700 -0.090 0.000 2.383 301 S HA -0.056 4.412 4.470 -0.004 0.000 0.227 301 S C 1.915 176.403 174.600 -0.186 0.000 1.026 301 S CA 0.671 58.811 58.200 -0.099 0.000 0.981 301 S CB -0.169 62.999 63.200 -0.054 0.000 0.818 301 S HN 0.146 nan 8.310 nan 0.000 0.472 302 L N 0.904 121.987 121.223 -0.233 0.000 1.994 302 L HA -0.054 4.284 4.340 -0.004 0.000 0.208 302 L C 2.375 179.118 176.870 -0.212 0.000 1.071 302 L CA 1.224 55.882 54.840 -0.303 0.000 0.745 302 L CB -0.438 41.517 42.059 -0.174 0.000 0.892 302 L HN 0.281 nan 8.230 nan 0.000 0.431 303 I N -0.360 120.019 120.570 -0.318 0.000 2.226 303 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 303 I C 2.517 178.543 176.117 -0.151 0.000 1.100 303 I CA 1.361 62.525 61.300 -0.227 0.000 1.374 303 I CB -0.032 37.683 38.000 -0.475 0.000 1.057 303 I HN 0.282 nan 8.210 nan 0.000 0.413 304 E N 0.784 120.879 120.200 -0.175 0.000 2.153 304 E HA -0.148 4.199 4.350 -0.004 0.000 0.194 304 E C 2.087 178.631 176.600 -0.094 0.000 0.988 304 E CA 1.134 57.454 56.400 -0.135 0.000 0.811 304 E CB -0.676 28.964 29.700 -0.099 0.000 0.746 304 E HN 0.681 nan 8.360 nan 0.000 0.466 305 G N 0.464 109.198 108.800 -0.110 0.000 2.459 305 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.217 305 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.217 305 G C 1.492 176.413 174.900 0.035 0.000 1.183 305 G CA 0.579 45.649 45.100 -0.050 0.000 0.776 305 G HN 0.212 nan 8.290 nan 0.000 0.552 306 F N 1.119 121.113 119.950 0.075 0.000 2.171 306 F HA 0.028 4.551 4.527 -0.006 0.000 0.300 306 F C 2.795 178.673 175.800 0.130 0.000 1.090 306 F CA 1.403 59.523 58.000 0.200 0.000 1.293 306 F CB 0.033 39.204 39.000 0.284 0.000 1.013 306 F HN 0.044 nan 8.300 nan 0.000 0.486 307 K N -0.132 120.238 120.400 -0.051 0.000 2.147 307 K HA -0.159 4.159 4.320 -0.004 0.000 0.205 307 K C 1.305 177.878 176.600 -0.045 0.000 1.049 307 K CA 1.422 57.488 56.287 -0.367 0.000 0.936 307 K CB -0.231 31.926 32.500 -0.572 0.000 0.722 307 K HN 0.186 nan 8.250 nan 0.000 0.446 308 D N 0.478 120.876 120.400 -0.003 0.000 2.269 308 D HA -0.040 4.598 4.640 -0.004 0.000 0.208 308 D C 1.638 177.969 176.300 0.052 0.000 0.963 308 D CA 0.872 54.883 54.000 0.018 0.000 0.864 308 D CB 0.255 41.053 40.800 -0.004 0.000 0.936 308 D HN 0.180 nan 8.370 nan 0.000 0.505 309 L N -0.231 121.051 121.223 0.099 0.000 2.500 309 L HA 0.142 4.480 4.340 -0.004 0.000 0.219 309 L C 0.453 177.420 176.870 0.161 0.000 1.057 309 L CA -0.011 54.877 54.840 0.080 0.000 0.854 309 L CB 0.746 42.802 42.059 -0.005 0.000 1.078 309 L HN -0.136 nan 8.230 nan 0.000 0.480 310 I N 1.263 122.015 120.570 0.304 0.000 2.396 310 I HA 0.018 4.186 4.170 -0.004 0.000 0.289 310 I C 0.637 176.963 176.117 0.347 0.000 1.056 310 I CA 0.394 61.910 61.300 0.360 0.000 1.365 310 I CB 0.905 39.203 38.000 0.497 0.000 1.407 310 I HN 0.155 nan 8.210 nan 0.000 0.509 311 D N 5.556 126.098 120.400 0.237 0.000 2.216 311 D HA 0.122 4.760 4.640 -0.004 0.000 0.208 311 D C 0.482 176.874 176.300 0.153 0.000 0.960 311 D CA 1.209 55.310 54.000 0.167 0.000 0.861 311 D CB 0.630 41.492 40.800 0.105 0.000 0.985 311 D HN 0.414 nan 8.370 nan 0.000 0.493 312 M N 0.648 120.347 119.600 0.165 0.000 2.378 312 M HA 0.416 4.894 4.480 -0.004 0.000 0.289 312 M C -1.332 175.026 176.300 0.096 0.000 1.136 312 M CA -0.354 54.988 55.300 0.070 0.000 0.917 312 M CB 3.522 36.098 32.600 -0.040 0.000 1.669 312 M HN -0.287 nan 8.290 nan 0.000 0.461 313 I N 3.082 123.705 120.570 0.088 0.000 2.439 313 I HA 0.421 4.589 4.170 -0.004 0.000 0.285 313 I C -0.878 175.177 176.117 -0.103 0.000 1.021 313 I CA -0.998 60.294 61.300 -0.013 0.000 1.091 313 I CB 1.962 39.893 38.000 -0.116 0.000 1.242 313 I HN 0.301 nan 8.210 nan 0.000 0.439 314 V N 5.502 125.378 119.914 -0.063 0.000 2.333 314 V HA 0.230 4.348 4.120 -0.004 0.000 0.274 314 V C 0.090 176.218 176.094 0.057 0.000 1.028 314 V CA -0.503 61.796 62.300 -0.003 0.000 0.851 314 V CB 0.831 32.742 31.823 0.146 0.000 1.000 314 V HN 0.631 nan 8.190 nan 0.000 0.456 315 H N 6.257 125.313 119.070 -0.023 0.000 2.517 315 H HA 0.555 5.109 4.556 -0.004 0.000 0.317 315 H C -0.975 174.317 175.328 -0.060 0.000 1.080 315 H CA -0.582 55.446 56.048 -0.033 0.000 1.301 315 H CB 1.351 31.088 29.762 -0.042 0.000 1.425 315 H HN 0.550 nan 8.280 nan 0.000 0.471 316 I N 5.081 125.250 120.570 -0.669 0.000 2.412 316 I HA 0.105 4.273 4.170 -0.004 0.000 0.296 316 I C 0.334 176.105 176.117 -0.576 0.000 0.987 316 I CA -1.024 59.991 61.300 -0.475 0.000 1.180 316 I CB 1.512 39.409 38.000 -0.171 0.000 1.340 316 I HN 0.640 nan 8.210 nan 0.000 0.455 317 N N 3.016 121.547 118.700 -0.281 0.000 2.418 317 N HA 0.019 4.756 4.740 -0.004 0.000 0.283 317 N C 0.821 176.321 175.510 -0.017 0.000 1.267 317 N CA -0.171 52.819 53.050 -0.100 0.000 0.975 317 N CB 0.137 38.623 38.487 -0.003 0.000 1.167 317 N HN 0.584 nan 8.380 nan 0.000 0.581 318 H N -1.559 117.450 119.070 -0.101 0.000 2.489 318 H HA -0.039 4.514 4.556 -0.004 0.000 0.293 318 H C 0.554 175.839 175.328 -0.071 0.000 1.066 318 H CA 1.541 57.525 56.048 -0.107 0.000 1.305 318 H CB -0.179 29.492 29.762 -0.152 0.000 1.386 318 H HN 0.541 nan 8.280 nan 0.000 0.551 319 H N 1.109 120.098 119.070 -0.135 0.000 2.547 319 H HA 0.119 4.673 4.556 -0.004 0.000 0.266 319 H C 0.379 175.640 175.328 -0.112 0.000 0.988 319 H CA 0.493 56.437 56.048 -0.172 0.000 1.147 319 H CB 0.053 29.743 29.762 -0.121 0.000 1.365 319 H HN 0.351 nan 8.280 nan 0.000 0.589 320 K N 0.609 121.033 120.400 0.041 0.000 3.125 320 K HA -0.212 4.106 4.320 -0.004 0.000 0.268 320 K C -0.309 176.324 176.600 0.055 0.000 1.078 320 K CA 0.370 56.708 56.287 0.084 0.000 0.775 320 K CB -1.449 31.125 32.500 0.125 0.000 1.253 320 K HN 0.460 nan 8.250 nan 0.000 0.486 321 Q N -0.234 119.480 119.800 -0.144 0.000 2.413 321 Q HA 0.376 4.714 4.340 -0.004 0.000 0.276 321 Q C -0.691 174.911 176.000 -0.662 0.000 1.099 321 Q CA -0.887 54.642 55.803 -0.456 0.000 0.814 321 Q CB 2.783 31.366 28.738 -0.259 0.000 1.379 321 Q HN 0.363 nan 8.270 nan 0.000 0.436 322 C N 2.607 121.219 119.300 -1.146 0.000 2.566 322 C HA 0.184 4.642 4.460 -0.004 0.000 0.393 322 C C 0.597 175.419 174.990 -0.281 0.000 1.309 322 C CA -0.128 58.464 59.018 -0.711 0.000 1.801 322 C CB -0.773 26.513 27.740 -0.756 0.000 2.493 322 C HN 0.910 nan 8.230 nan 0.000 0.575 323 D N 2.747 123.094 120.400 -0.089 0.000 2.433 323 D HA 0.142 4.779 4.640 -0.004 0.000 0.211 323 D C 0.148 176.503 176.300 0.092 0.000 1.114 323 D CA 0.324 54.336 54.000 0.020 0.000 0.837 323 D CB -0.009 40.826 40.800 0.058 0.000 0.984 323 D HN 0.752 nan 8.370 nan 0.000 0.505 324 E N -0.324 119.957 120.200 0.136 0.000 2.307 324 E HA 0.290 4.637 4.350 -0.004 0.000 0.280 324 E C -1.862 174.876 176.600 0.230 0.000 0.900 324 E CA -0.687 55.814 56.400 0.167 0.000 0.790 324 E CB 1.447 31.220 29.700 0.122 0.000 1.261 324 E HN -0.013 nan 8.360 nan 0.000 0.405 325 F N 5.826 125.848 119.950 0.121 0.000 2.359 325 F HA 0.306 4.831 4.527 -0.003 0.000 0.370 325 F C -1.297 174.607 175.800 0.174 0.000 1.077 325 F CA -0.610 57.481 58.000 0.152 0.000 1.136 325 F CB 0.515 39.596 39.000 0.135 0.000 1.387 325 F HN 0.467 nan 8.300 nan 0.000 0.468 326 Y N 6.594 126.838 120.300 -0.094 0.000 2.336 326 Y HA 0.625 5.173 4.550 -0.003 0.000 0.335 326 Y C -0.933 174.943 175.900 -0.040 0.000 1.046 326 Y CA -0.569 57.526 58.100 -0.009 0.000 1.198 326 Y CB 0.551 39.013 38.460 0.002 0.000 1.182 326 Y HN 0.397 nan 8.280 nan 0.000 0.502 327 I N 7.051 127.285 120.570 -0.561 0.000 2.465 327 I HA 0.296 4.464 4.170 -0.004 0.000 0.291 327 I C -0.140 175.555 176.117 -0.703 0.000 1.014 327 I CA -1.120 59.922 61.300 -0.430 0.000 1.093 327 I CB 1.827 39.786 38.000 -0.068 0.000 1.267 327 I HN 0.613 nan 8.210 nan 0.000 0.431 328 K N 0.000 120.143 120.400 -0.428 0.000 2.780 328 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 328 K CA 0.000 56.157 56.287 -0.217 0.000 0.838 328 K CB 0.000 32.521 32.500 0.035 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543