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 2nxi_1_C DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGMNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG XXXXXGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DASTQLPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.690 176.600 0.150 0.000 0.988 3 K CA 0.000 56.359 56.287 0.120 0.000 0.838 3 K CB 0.000 32.553 32.500 0.088 0.000 1.064 4 F N 3.121 123.063 119.950 -0.013 0.000 2.578 4 F HA 0.259 4.788 4.527 0.002 0.000 0.376 4 F C -0.115 175.619 175.800 -0.110 0.000 1.085 4 F CA -0.422 57.553 58.000 -0.041 0.000 1.260 4 F CB 0.378 39.344 39.000 -0.056 0.000 1.095 4 F HN 0.420 nan 8.300 nan 0.000 0.573 5 L N 6.912 127.778 121.223 -0.595 0.000 2.305 5 L HA 0.510 4.851 4.340 0.002 0.000 0.281 5 L C -1.116 175.308 176.870 -0.743 0.000 1.085 5 L CA -0.233 54.285 54.840 -0.536 0.000 0.813 5 L CB 1.026 42.845 42.059 -0.399 0.000 1.157 5 L HN 0.350 nan 8.230 nan 0.000 0.436 6 V N 7.224 126.781 119.914 -0.594 0.000 2.409 6 V HA 0.402 4.523 4.120 0.002 0.000 0.290 6 V C -0.061 175.816 176.094 -0.361 0.000 1.017 6 V CA -0.410 61.580 62.300 -0.517 0.000 0.841 6 V CB 1.439 32.862 31.823 -0.667 0.000 1.003 6 V HN 0.574 nan 8.190 nan 0.000 0.426 7 I N 4.897 125.267 120.570 -0.333 0.000 2.306 7 I HA 0.719 4.891 4.170 0.002 0.000 0.288 7 I C 0.440 176.252 176.117 -0.508 0.000 1.036 7 I CA -0.026 61.041 61.300 -0.388 0.000 1.221 7 I CB 1.193 38.936 38.000 -0.429 0.000 1.385 7 I HN 0.676 nan 8.210 nan 0.000 0.472 8 A N 4.714 127.302 122.820 -0.386 0.000 2.423 8 A HA 1.036 5.358 4.320 0.002 0.000 0.304 8 A C -0.107 177.119 177.584 -0.598 0.000 1.104 8 A CA -0.306 51.488 52.037 -0.405 0.000 0.757 8 A CB 1.951 20.854 19.000 -0.162 0.000 1.313 8 A HN 0.827 nan 8.150 nan 0.000 0.423 9 G N -0.543 107.907 108.800 -0.583 0.000 2.345 9 G HA2 0.445 4.407 3.960 0.002 0.000 0.285 9 G HA3 0.445 4.407 3.960 0.002 0.000 0.285 9 G C -1.143 173.511 174.900 -0.410 0.000 1.297 9 G CA -0.782 43.828 45.100 -0.817 0.000 0.875 9 G HN 0.734 nan 8.290 nan 0.000 0.506 10 M N 0.902 120.321 119.600 -0.302 0.000 2.233 10 M HA 0.237 4.718 4.480 0.002 0.000 0.355 10 M C 1.493 177.786 176.300 -0.012 0.000 1.191 10 M CA -0.551 54.701 55.300 -0.080 0.000 1.101 10 M CB 1.552 34.148 32.600 -0.006 0.000 1.592 10 M HN 0.733 nan 8.290 nan 0.000 0.461 11 N N 1.867 120.601 118.700 0.057 0.000 2.036 11 N HA -0.135 4.606 4.740 0.002 0.000 0.199 11 N C -0.153 175.431 175.510 0.123 0.000 1.036 11 N CA 2.019 55.135 53.050 0.110 0.000 0.870 11 N CB 0.285 38.840 38.487 0.113 0.000 1.055 11 N HN 0.750 nan 8.380 nan 0.000 0.436 12 A N -1.182 121.734 122.820 0.161 0.000 2.479 12 A HA 0.592 4.913 4.320 0.002 0.000 0.296 12 A C -0.865 176.878 177.584 0.266 0.000 1.121 12 A CA -0.728 51.440 52.037 0.219 0.000 0.743 12 A CB 0.993 20.181 19.000 0.313 0.000 1.323 12 A HN 0.187 nan 8.150 nan 0.000 0.415 13 I N 1.977 122.745 120.570 0.331 0.000 2.311 13 I HA 0.081 4.253 4.170 0.002 0.000 0.297 13 I C 0.848 177.265 176.117 0.499 0.000 1.131 13 I CA 0.256 61.789 61.300 0.389 0.000 1.289 13 I CB 0.118 38.380 38.000 0.437 0.000 1.446 13 I HN 0.842 nan 8.210 nan 0.000 0.524 14 E N 3.499 123.889 120.200 0.318 0.000 2.075 14 E HA -0.001 4.351 4.350 0.002 0.000 0.190 14 E C 0.307 177.103 176.600 0.327 0.000 0.969 14 E CA 0.599 57.098 56.400 0.165 0.000 0.815 14 E CB 0.243 29.886 29.700 -0.096 0.000 0.776 14 E HN 0.645 nan 8.360 nan 0.000 0.457 15 S N -0.062 115.789 115.700 0.252 0.000 2.689 15 S HA 0.191 4.662 4.470 0.002 0.000 0.274 15 S C 0.090 174.816 174.600 0.210 0.000 1.176 15 S CA -0.784 57.551 58.200 0.225 0.000 1.014 15 S CB 1.952 65.219 63.200 0.111 0.000 1.071 15 S HN 0.170 nan 8.310 nan 0.000 0.478 16 E N 1.779 122.146 120.200 0.279 0.000 2.253 16 E HA -0.285 4.066 4.350 0.002 0.000 0.202 16 E C 1.595 178.252 176.600 0.096 0.000 1.014 16 E CA 1.794 58.286 56.400 0.153 0.000 0.823 16 E CB 0.025 29.788 29.700 0.106 0.000 0.736 16 E HN 0.829 nan 8.360 nan 0.000 0.478 17 E N 0.073 120.328 120.200 0.092 0.000 2.077 17 E HA -0.200 4.151 4.350 0.002 0.000 0.193 17 E C 2.147 178.775 176.600 0.047 0.000 0.989 17 E CA 0.966 57.403 56.400 0.060 0.000 0.800 17 E CB -0.033 29.696 29.700 0.049 0.000 0.746 17 E HN 0.367 nan 8.360 nan 0.000 0.452 18 L N 0.412 121.657 121.223 0.037 0.000 2.072 18 L HA -0.173 4.169 4.340 0.002 0.000 0.205 18 L C 2.651 179.536 176.870 0.024 0.000 1.079 18 L CA 0.285 55.118 54.840 -0.011 0.000 0.752 18 L CB -0.287 41.723 42.059 -0.081 0.000 0.906 18 L HN 0.204 nan 8.230 nan 0.000 0.436 19 L N -0.280 120.991 121.223 0.080 0.000 2.127 19 L HA -0.222 4.119 4.340 0.002 0.000 0.211 19 L C 2.212 179.118 176.870 0.059 0.000 1.089 19 L CA 1.763 56.688 54.840 0.143 0.000 0.757 19 L CB -0.297 41.843 42.059 0.134 0.000 0.899 19 L HN 0.158 nan 8.230 nan 0.000 0.434 20 L N -1.458 119.798 121.223 0.054 0.000 2.209 20 L HA -0.131 4.210 4.340 0.002 0.000 0.207 20 L C 2.480 179.368 176.870 0.030 0.000 1.094 20 L CA 0.783 55.687 54.840 0.108 0.000 0.790 20 L CB -0.443 41.720 42.059 0.174 0.000 0.932 20 L HN 0.217 nan 8.230 nan 0.000 0.447 21 K N 0.270 120.682 120.400 0.020 0.000 2.057 21 K HA -0.131 4.191 4.320 0.002 0.000 0.207 21 K C 1.926 178.491 176.600 -0.057 0.000 1.049 21 K CA 1.201 57.481 56.287 -0.012 0.000 0.931 21 K CB 0.142 32.638 32.500 -0.008 0.000 0.714 21 K HN 0.072 nan 8.250 nan 0.000 0.440 22 V N 0.230 120.134 119.914 -0.017 0.000 2.591 22 V HA -0.082 4.040 4.120 0.002 0.000 0.249 22 V C 2.284 178.404 176.094 0.043 0.000 1.053 22 V CA 1.856 64.172 62.300 0.027 0.000 1.068 22 V CB -0.337 31.544 31.823 0.097 0.000 0.689 22 V HN 0.554 nan 8.190 nan 0.000 0.462 23 G N 0.986 109.726 108.800 -0.100 0.000 2.422 23 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 23 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 23 G C 1.418 175.644 174.900 -1.123 0.000 1.140 23 G CA 0.980 45.745 45.100 -0.558 0.000 0.775 23 G HN 0.728 nan 8.290 nan 0.000 0.545 24 E N 0.261 119.824 120.200 -1.062 0.000 2.158 24 E HA -0.004 4.348 4.350 0.002 0.000 0.191 24 E C 2.060 178.432 176.600 -0.380 0.000 0.982 24 E CA 1.072 56.964 56.400 -0.846 0.000 0.823 24 E CB -0.201 29.352 29.700 -0.245 0.000 0.766 24 E HN 0.330 nan 8.360 nan 0.000 0.468 25 E N 1.430 121.474 120.200 -0.259 0.000 2.110 25 E HA -0.153 4.198 4.350 0.002 0.000 0.193 25 E C 1.912 178.401 176.600 -0.186 0.000 0.988 25 E CA 1.157 57.461 56.400 -0.159 0.000 0.804 25 E CB -0.130 29.513 29.700 -0.094 0.000 0.745 25 E HN 0.332 nan 8.360 nan 0.000 0.458 26 I N 0.755 121.203 120.570 -0.202 0.000 2.142 26 I HA -0.205 3.966 4.170 0.002 0.000 0.240 26 I C 2.269 178.160 176.117 -0.376 0.000 1.078 26 I CA 1.176 62.334 61.300 -0.236 0.000 1.343 26 I CB -1.328 36.637 38.000 -0.058 0.000 1.046 26 I HN 0.163 nan 8.210 nan 0.000 0.405 27 K N 1.557 121.765 120.400 -0.320 0.000 2.059 27 K HA -0.237 4.085 4.320 0.002 0.000 0.212 27 K C 2.307 178.773 176.600 -0.223 0.000 1.050 27 K CA 1.739 57.884 56.287 -0.237 0.000 0.927 27 K CB -0.475 31.928 32.500 -0.162 0.000 0.714 27 K HN 0.162 nan 8.250 nan 0.000 0.447 28 R N 0.023 120.398 120.500 -0.207 0.000 2.091 28 R HA -0.113 4.228 4.340 0.002 0.000 0.238 28 R C 2.265 178.422 176.300 -0.238 0.000 1.136 28 R CA 1.813 57.808 56.100 -0.175 0.000 0.959 28 R CB -0.336 29.881 30.300 -0.138 0.000 0.856 28 R HN 0.266 nan 8.270 nan 0.000 0.437 29 L N 0.608 121.653 121.223 -0.297 0.000 2.056 29 L HA -0.126 4.215 4.340 0.002 0.000 0.207 29 L C 2.643 179.257 176.870 -0.425 0.000 1.078 29 L CA 1.461 56.119 54.840 -0.304 0.000 0.749 29 L CB -0.465 41.484 42.059 -0.183 0.000 0.901 29 L HN 0.339 nan 8.230 nan 0.000 0.433 30 S N -0.799 114.451 115.700 -0.750 0.000 2.419 30 S HA -0.207 4.264 4.470 0.002 0.000 0.233 30 S C 1.801 176.350 174.600 -0.086 0.000 1.016 30 S CA 1.236 59.151 58.200 -0.476 0.000 0.974 30 S CB -0.235 62.761 63.200 -0.340 0.000 0.786 30 S HN 0.325 nan 8.310 nan 0.000 0.492 31 E N 1.549 121.656 120.200 -0.155 0.000 2.158 31 E HA 0.100 4.451 4.350 0.002 0.000 0.191 31 E C 1.981 178.498 176.600 -0.138 0.000 0.982 31 E CA 0.880 57.220 56.400 -0.100 0.000 0.823 31 E CB -0.159 29.479 29.700 -0.103 0.000 0.766 31 E HN 0.679 nan 8.360 nan 0.000 0.468 32 K N -0.857 119.370 120.400 -0.288 0.000 2.116 32 K HA -0.000 4.321 4.320 0.002 0.000 0.203 32 K C -0.343 175.973 176.600 -0.472 0.000 1.052 32 K CA 0.551 56.545 56.287 -0.489 0.000 0.952 32 K CB 0.137 32.125 32.500 -0.854 0.000 0.729 32 K HN 0.012 nan 8.250 nan 0.000 0.446 33 F N 1.623 121.640 119.950 0.112 0.000 2.334 33 F HA 0.340 4.868 4.527 0.002 0.000 0.343 33 F C 0.609 176.539 175.800 0.218 0.000 1.136 33 F CA -0.707 57.405 58.000 0.187 0.000 1.237 33 F CB 1.156 40.337 39.000 0.301 0.000 1.525 33 F HN -0.186 nan 8.300 nan 0.000 0.528 34 K N 0.722 121.270 120.400 0.246 0.000 2.283 34 K HA -0.121 4.201 4.320 0.002 0.000 0.202 34 K C 1.680 178.395 176.600 0.192 0.000 1.048 34 K CA 1.033 57.434 56.287 0.190 0.000 0.948 34 K CB 0.152 32.717 32.500 0.109 0.000 0.742 34 K HN 0.414 nan 8.250 nan 0.000 0.458 35 E N 0.461 120.781 120.200 0.200 0.000 2.476 35 E HA -0.011 4.341 4.350 0.002 0.000 0.191 35 E C -0.045 176.649 176.600 0.156 0.000 1.064 35 E CA 0.190 56.682 56.400 0.153 0.000 0.866 35 E CB -0.020 29.757 29.700 0.128 0.000 0.952 35 E HN -0.083 nan 8.360 nan 0.000 0.492 36 V N 1.380 121.414 119.914 0.200 0.000 2.513 36 V HA 0.250 4.371 4.120 0.002 0.000 0.299 36 V C -0.132 176.004 176.094 0.069 0.000 1.035 36 V CA -0.922 61.426 62.300 0.080 0.000 0.889 36 V CB 1.872 33.678 31.823 -0.030 0.000 0.988 36 V HN 0.143 nan 8.190 nan 0.000 0.440 37 E N 3.526 123.683 120.200 -0.071 0.000 2.055 37 E HA 0.428 4.780 4.350 0.002 0.000 0.274 37 E C -1.308 175.212 176.600 -0.133 0.000 0.949 37 E CA -0.436 55.963 56.400 -0.001 0.000 0.775 37 E CB 0.627 30.327 29.700 -0.001 0.000 1.097 37 E HN 0.514 nan 8.360 nan 0.000 0.404 38 F N 2.636 122.597 119.950 0.019 0.000 2.370 38 F HA 0.424 4.953 4.527 0.002 0.000 0.324 38 F C 0.090 175.882 175.800 -0.014 0.000 1.116 38 F CA -0.506 57.491 58.000 -0.005 0.000 1.123 38 F CB 1.405 40.422 39.000 0.029 0.000 1.238 38 F HN 0.139 nan 8.300 nan 0.000 0.536 39 V N 2.360 122.349 119.914 0.125 0.000 2.777 39 V HA 0.196 4.317 4.120 0.002 0.000 0.306 39 V C -1.200 174.934 176.094 0.066 0.000 1.112 39 V CA -0.994 61.346 62.300 0.067 0.000 0.917 39 V CB 1.943 33.734 31.823 -0.052 0.000 1.018 39 V HN 0.524 nan 8.190 nan 0.000 0.426 40 F N 4.915 124.853 119.950 -0.021 0.000 2.424 40 F HA 0.647 5.175 4.527 0.002 0.000 0.356 40 F C 0.230 175.988 175.800 -0.069 0.000 1.110 40 F CA -0.152 57.820 58.000 -0.046 0.000 1.161 40 F CB 0.901 39.888 39.000 -0.021 0.000 1.115 40 F HN 0.515 nan 8.300 nan 0.000 0.507 41 K N 4.150 124.254 120.400 -0.495 0.000 2.164 41 K HA 0.725 5.046 4.320 0.002 0.000 0.258 41 K C -1.347 175.046 176.600 -0.344 0.000 0.951 41 K CA -0.438 55.643 56.287 -0.343 0.000 0.844 41 K CB 1.812 34.005 32.500 -0.511 0.000 1.099 41 K HN 0.533 nan 8.250 nan 0.000 0.435 42 S N 1.871 117.534 115.700 -0.063 0.000 2.606 42 S HA 0.376 4.847 4.470 0.002 0.000 0.290 42 S C -1.753 172.895 174.600 0.080 0.000 1.103 42 S CA -0.764 57.457 58.200 0.035 0.000 0.870 42 S CB 0.734 64.040 63.200 0.178 0.000 1.077 42 S HN 0.548 nan 8.310 nan 0.000 0.448 43 S N 3.324 119.061 115.700 0.063 0.000 2.442 43 S HA 0.407 4.878 4.470 0.002 0.000 0.297 43 S C 0.838 175.453 174.600 0.024 0.000 1.131 43 S CA -0.660 57.511 58.200 -0.048 0.000 1.092 43 S CB 0.436 63.588 63.200 -0.080 0.000 0.998 43 S HN 0.680 nan 8.310 nan 0.000 0.478 44 F N 0.925 120.962 119.950 0.146 0.000 2.502 44 F HA 0.341 4.869 4.527 0.002 0.000 0.298 44 F C 0.503 176.353 175.800 0.084 0.000 1.111 44 F CA -0.052 58.037 58.000 0.148 0.000 1.445 44 F CB -0.196 38.885 39.000 0.135 0.000 1.081 44 F HN 0.458 nan 8.300 nan 0.000 0.558 45 D N -0.353 119.937 120.400 -0.183 0.000 2.736 45 D HA 0.277 4.918 4.640 0.002 0.000 0.223 45 D C -1.496 174.646 176.300 -0.262 0.000 1.231 45 D CA -0.744 53.162 54.000 -0.157 0.000 0.818 45 D CB 1.368 42.162 40.800 -0.010 0.000 1.587 45 D HN -0.166 nan 8.370 nan 0.000 0.463 46 K N 2.411 122.675 120.400 -0.227 0.000 2.432 46 K HA 0.554 4.875 4.320 0.002 0.000 0.226 46 K C -0.139 176.344 176.600 -0.195 0.000 1.057 46 K CA -0.502 55.693 56.287 -0.153 0.000 1.034 46 K CB 1.094 33.548 32.500 -0.077 0.000 1.561 46 K HN 0.418 nan 8.250 nan 0.000 0.492 47 A N 2.626 125.247 122.820 -0.331 0.000 2.327 47 A HA -0.035 4.286 4.320 0.002 0.000 0.228 47 A C 0.758 178.314 177.584 -0.047 0.000 1.275 47 A CA 0.133 52.007 52.037 -0.272 0.000 0.875 47 A CB -0.468 18.198 19.000 -0.556 0.000 0.925 47 A HN 0.623 nan 8.150 nan 0.000 0.493 48 N N -1.106 117.605 118.700 0.019 0.000 2.307 48 N HA 0.050 4.791 4.740 0.002 0.000 0.248 48 N C -0.441 175.145 175.510 0.127 0.000 1.322 48 N CA -0.447 52.686 53.050 0.139 0.000 0.861 48 N CB 0.104 38.731 38.487 0.234 0.000 1.303 48 N HN 0.010 nan 8.380 nan 0.000 0.498 49 R N 0.643 121.176 120.500 0.054 0.000 2.734 49 R HA 0.201 4.542 4.340 0.002 0.000 0.266 49 R C 0.984 177.318 176.300 0.057 0.000 1.044 49 R CA 0.010 56.143 56.100 0.054 0.000 1.128 49 R CB 0.368 30.681 30.300 0.021 0.000 1.010 49 R HN 0.117 nan 8.270 nan 0.000 0.461 50 S N 0.422 116.160 115.700 0.063 0.000 2.345 50 S HA -0.074 4.397 4.470 0.002 0.000 0.219 50 S C 1.029 175.638 174.600 0.015 0.000 1.031 50 S CA 0.790 59.019 58.200 0.048 0.000 0.984 50 S CB 0.012 63.246 63.200 0.057 0.000 0.874 50 S HN 0.627 nan 8.310 nan 0.000 0.451 51 S N 0.176 115.886 115.700 0.017 0.000 2.610 51 S HA 0.338 4.809 4.470 0.002 0.000 0.273 51 S C 0.701 175.251 174.600 -0.085 0.000 1.274 51 S CA -0.574 57.618 58.200 -0.013 0.000 1.023 51 S CB 0.810 64.045 63.200 0.059 0.000 0.962 51 S HN 0.202 nan 8.310 nan 0.000 0.523 52 I N 2.870 123.293 120.570 -0.244 0.000 3.251 52 I HA 0.106 4.277 4.170 0.002 0.000 0.277 52 I C 1.097 177.029 176.117 -0.307 0.000 1.268 52 I CA 1.103 62.224 61.300 -0.299 0.000 1.449 52 I CB -0.185 37.591 38.000 -0.374 0.000 1.083 52 I HN 0.704 nan 8.210 nan 0.000 0.464 53 H N -0.709 118.373 119.070 0.021 0.000 2.517 53 H HA 0.388 4.945 4.556 0.002 0.000 0.282 53 H C 0.565 175.921 175.328 0.046 0.000 1.023 53 H CA -0.086 55.980 56.048 0.030 0.000 1.169 53 H CB -0.178 29.601 29.762 0.029 0.000 1.454 53 H HN 0.180 nan 8.280 nan 0.000 0.556 54 S N 0.912 116.672 115.700 0.100 0.000 2.616 54 S HA 0.147 4.618 4.470 0.002 0.000 0.277 54 S C -0.164 174.501 174.600 0.109 0.000 1.234 54 S CA -0.748 57.519 58.200 0.113 0.000 1.028 54 S CB 1.210 64.459 63.200 0.081 0.000 0.988 54 S HN 0.240 nan 8.310 nan 0.000 0.522 55 F N 2.663 122.623 119.950 0.018 0.000 2.578 55 F HA 0.130 4.659 4.527 0.002 0.000 0.381 55 F C 1.251 177.037 175.800 -0.023 0.000 1.069 55 F CA 0.384 58.380 58.000 -0.006 0.000 1.231 55 F CB 0.357 39.355 39.000 -0.002 0.000 1.086 55 F HN 0.591 nan 8.300 nan 0.000 0.564 56 R N 3.223 123.205 120.500 -0.864 0.000 2.049 56 R HA 0.523 4.864 4.340 0.002 0.000 0.202 56 R C 0.505 176.250 176.300 -0.924 0.000 1.306 56 R CA 0.158 55.867 56.100 -0.651 0.000 1.107 56 R CB -0.099 29.982 30.300 -0.365 0.000 0.996 56 R HN 0.828 nan 8.270 nan 0.000 0.469 57 G N -1.046 107.118 108.800 -1.061 0.000 2.320 57 G HA2 0.119 4.080 3.960 0.002 0.000 0.296 57 G HA3 0.119 4.080 3.960 0.002 0.000 0.296 57 G C -1.198 173.402 174.900 -0.500 0.000 1.306 57 G CA -0.764 43.901 45.100 -0.724 0.000 0.836 57 G HN 0.259 nan 8.290 nan 0.000 0.517 58 H N 0.102 119.220 119.070 0.080 0.000 2.486 58 H HA 0.463 5.021 4.556 0.002 0.000 0.284 58 H C 1.214 176.618 175.328 0.127 0.000 1.103 58 H CA 0.438 56.503 56.048 0.028 0.000 1.089 58 H CB 0.472 30.088 29.762 -0.244 0.000 1.603 58 H HN 1.701 nan 8.280 nan 0.000 0.557 59 G N 0.750 109.686 108.800 0.226 0.000 2.675 59 G HA2 -0.220 3.741 3.960 0.002 0.000 0.686 59 G HA3 -0.220 3.741 3.960 0.002 0.000 0.686 59 G C 0.505 175.504 174.900 0.166 0.000 1.215 59 G CA -0.173 45.044 45.100 0.196 0.000 0.777 59 G HN 0.366 nan 8.290 nan 0.000 0.638 60 L N 0.079 121.292 121.223 -0.016 0.000 2.275 60 L HA 0.048 4.390 4.340 0.002 0.000 0.215 60 L C 2.562 179.333 176.870 -0.165 0.000 1.119 60 L CA 2.101 56.705 54.840 -0.394 0.000 0.790 60 L CB -0.216 41.571 42.059 -0.453 0.000 0.919 60 L HN 0.729 nan 8.230 nan 0.000 0.443 61 E N -0.402 119.803 120.200 0.007 0.000 2.016 61 E HA -0.262 4.089 4.350 0.002 0.000 0.190 61 E C 1.942 178.595 176.600 0.089 0.000 0.985 61 E CA 1.500 57.927 56.400 0.045 0.000 0.802 61 E CB -0.668 29.079 29.700 0.077 0.000 0.762 61 E HN 0.592 nan 8.360 nan 0.000 0.448 62 Y N 1.814 122.147 120.300 0.054 0.000 2.256 62 Y HA -0.152 4.399 4.550 0.002 0.000 0.288 62 Y C 2.112 178.079 175.900 0.112 0.000 1.155 62 Y CA 1.712 59.865 58.100 0.088 0.000 1.203 62 Y CB -0.479 38.066 38.460 0.141 0.000 0.980 62 Y HN 0.024 nan 8.280 nan 0.000 0.530 63 G N -0.479 108.399 108.800 0.131 0.000 2.496 63 G HA2 -0.213 3.748 3.960 0.002 0.000 0.214 63 G HA3 -0.213 3.748 3.960 0.002 0.000 0.214 63 G C 1.667 176.574 174.900 0.012 0.000 1.234 63 G CA 1.292 46.462 45.100 0.117 0.000 0.807 63 G HN 0.283 nan 8.290 nan 0.000 0.543 64 V N 1.196 121.093 119.914 -0.028 0.000 2.439 64 V HA -0.233 3.889 4.120 0.002 0.000 0.253 64 V C 2.740 178.810 176.094 -0.038 0.000 1.074 64 V CA 2.429 64.713 62.300 -0.027 0.000 1.076 64 V CB -0.449 31.339 31.823 -0.058 0.000 0.664 64 V HN 0.325 nan 8.190 nan 0.000 0.461 65 K N 0.802 121.159 120.400 -0.073 0.000 2.001 65 K HA -0.028 4.293 4.320 0.002 0.000 0.208 65 K C 2.158 178.674 176.600 -0.139 0.000 1.048 65 K CA 1.685 57.914 56.287 -0.096 0.000 0.932 65 K CB -0.860 31.578 32.500 -0.102 0.000 0.715 65 K HN 0.373 nan 8.250 nan 0.000 0.437 66 A N 0.704 123.381 122.820 -0.237 0.000 1.940 66 A HA -0.121 4.200 4.320 0.002 0.000 0.219 66 A C 2.220 179.741 177.584 -0.106 0.000 1.176 66 A CA 1.603 53.502 52.037 -0.230 0.000 0.631 66 A CB -0.711 18.083 19.000 -0.344 0.000 0.814 66 A HN 0.314 nan 8.150 nan 0.000 0.446 67 L N -1.372 119.824 121.223 -0.044 0.000 2.027 67 L HA -0.154 4.188 4.340 0.002 0.000 0.206 67 L C 2.800 179.648 176.870 -0.036 0.000 1.074 67 L CA 1.782 56.620 54.840 -0.003 0.000 0.745 67 L CB -0.508 41.594 42.059 0.071 0.000 0.898 67 L HN 0.428 nan 8.230 nan 0.000 0.433 68 R N 0.613 121.093 120.500 -0.034 0.000 2.152 68 R HA -0.214 4.128 4.340 0.002 0.000 0.232 68 R C 2.273 178.535 176.300 -0.063 0.000 1.117 68 R CA 1.302 57.380 56.100 -0.037 0.000 0.981 68 R CB 0.033 30.314 30.300 -0.032 0.000 0.870 68 R HN 0.051 nan 8.270 nan 0.000 0.451 69 K N -0.058 120.292 120.400 -0.083 0.000 2.097 69 K HA -0.062 4.260 4.320 0.002 0.000 0.205 69 K C 1.621 178.149 176.600 -0.119 0.000 1.050 69 K CA 1.487 57.712 56.287 -0.103 0.000 0.938 69 K CB -0.028 32.410 32.500 -0.104 0.000 0.718 69 K HN 0.063 nan 8.250 nan 0.000 0.442 70 V N 0.603 120.460 119.914 -0.096 0.000 2.535 70 V HA -0.055 4.066 4.120 0.002 0.000 0.246 70 V C 2.295 178.392 176.094 0.005 0.000 1.045 70 V CA 1.629 63.912 62.300 -0.028 0.000 1.058 70 V CB -0.416 31.231 31.823 -0.295 0.000 0.689 70 V HN 0.339 nan 8.190 nan 0.000 0.461 71 K N 0.129 120.504 120.400 -0.041 0.000 2.280 71 K HA -0.171 4.150 4.320 0.002 0.000 0.202 71 K C 1.930 178.518 176.600 -0.020 0.000 1.047 71 K CA 1.492 57.774 56.287 -0.007 0.000 0.942 71 K CB 0.098 32.598 32.500 -0.000 0.000 0.739 71 K HN 0.622 nan 8.250 nan 0.000 0.457 72 E N -0.357 119.802 120.200 -0.069 0.000 2.162 72 E HA -0.090 4.261 4.350 0.002 0.000 0.193 72 E C 1.585 178.083 176.600 -0.171 0.000 0.953 72 E CA 0.301 56.645 56.400 -0.093 0.000 0.849 72 E CB 0.137 29.781 29.700 -0.092 0.000 0.810 72 E HN 0.305 nan 8.360 nan 0.000 0.470 73 E N -0.286 119.731 120.200 -0.305 0.000 2.338 73 E HA -0.124 4.227 4.350 0.002 0.000 0.197 73 E C 0.486 176.597 176.600 -0.815 0.000 1.007 73 E CA 0.839 56.879 56.400 -0.601 0.000 0.849 73 E CB 0.236 29.423 29.700 -0.855 0.000 0.774 73 E HN 0.168 nan 8.360 nan 0.000 0.506 74 F N -1.677 118.220 119.950 -0.088 0.000 2.880 74 F HA 0.325 4.853 4.527 0.002 0.000 0.346 74 F C 1.092 176.858 175.800 -0.057 0.000 1.054 74 F CA 0.232 58.184 58.000 -0.081 0.000 1.151 74 F CB 1.017 39.950 39.000 -0.112 0.000 1.066 74 F HN -0.000 nan 8.300 nan 0.000 0.566 75 G N 2.285 111.138 108.800 0.088 0.000 2.295 75 G HA2 -0.281 3.680 3.960 0.002 0.000 0.287 75 G HA3 -0.281 3.680 3.960 0.002 0.000 0.287 75 G C -0.336 174.614 174.900 0.084 0.000 1.055 75 G CA 0.043 45.180 45.100 0.062 0.000 0.922 75 G HN 0.292 nan 8.290 nan 0.000 0.503 76 L N -0.543 120.737 121.223 0.096 0.000 2.329 76 L HA 0.477 4.819 4.340 0.002 0.000 0.279 76 L C 0.961 177.891 176.870 0.101 0.000 1.014 76 L CA -1.116 53.786 54.840 0.105 0.000 0.814 76 L CB 1.495 43.620 42.059 0.110 0.000 1.257 76 L HN 0.054 nan 8.230 nan 0.000 0.424 77 K N 2.594 123.059 120.400 0.108 0.000 2.380 77 K HA 0.305 4.626 4.320 0.002 0.000 0.267 77 K C -0.601 176.069 176.600 0.116 0.000 0.990 77 K CA -0.108 56.235 56.287 0.094 0.000 0.946 77 K CB 0.709 33.257 32.500 0.080 0.000 0.937 77 K HN 0.293 nan 8.250 nan 0.000 0.491 78 I N 0.869 121.499 120.570 0.100 0.000 2.740 78 I HA 0.310 4.481 4.170 0.002 0.000 0.303 78 I C 0.134 176.307 176.117 0.093 0.000 1.044 78 I CA -0.391 60.985 61.300 0.127 0.000 1.064 78 I CB 1.889 39.958 38.000 0.116 0.000 1.249 78 I HN 0.587 nan 8.210 nan 0.000 0.433 79 T N 2.562 117.175 114.554 0.097 0.000 2.982 79 T HA 0.625 4.976 4.350 0.002 0.000 0.321 79 T C -1.065 173.678 174.700 0.072 0.000 1.229 79 T CA -0.214 61.921 62.100 0.058 0.000 1.044 79 T CB 1.556 70.427 68.868 0.006 0.000 1.184 79 T HN 0.860 nan 8.240 nan 0.000 0.477 80 T N 2.346 116.940 114.554 0.067 0.000 2.830 80 T HA 0.505 4.856 4.350 0.002 0.000 0.322 80 T C -2.116 172.579 174.700 -0.008 0.000 1.501 80 T CA -0.715 61.418 62.100 0.054 0.000 1.036 80 T CB 1.425 70.389 68.868 0.160 0.000 1.379 80 T HN 0.798 nan 8.240 nan 0.000 0.493 81 D N 2.747 123.067 120.400 -0.133 0.000 2.193 81 D HA 0.498 5.139 4.640 0.002 0.000 0.249 81 D C 0.285 176.369 176.300 -0.361 0.000 1.034 81 D CA -0.629 53.218 54.000 -0.256 0.000 0.902 81 D CB 1.245 41.837 40.800 -0.346 0.000 1.182 81 D HN 0.778 nan 8.370 nan 0.000 0.436 82 I N -1.857 118.514 120.570 -0.333 0.000 2.525 82 I HA 0.430 4.601 4.170 0.002 0.000 0.301 82 I C -0.432 175.386 176.117 -0.498 0.000 0.992 82 I CA -0.869 60.280 61.300 -0.251 0.000 1.162 82 I CB 1.737 39.662 38.000 -0.126 0.000 1.332 82 I HN 0.273 nan 8.210 nan 0.000 0.458 83 H N 1.823 120.830 119.070 -0.104 0.000 2.885 83 H HA 0.421 4.979 4.556 0.002 0.000 0.260 83 H C -0.530 174.757 175.328 -0.067 0.000 0.985 83 H CA -0.090 55.915 56.048 -0.072 0.000 1.210 83 H CB 0.596 30.336 29.762 -0.037 0.000 1.466 83 H HN 0.615 nan 8.280 nan 0.000 0.493 84 E N -0.288 119.863 120.200 -0.081 0.000 2.331 84 E HA 0.163 4.514 4.350 0.002 0.000 0.275 84 E C 0.201 176.708 176.600 -0.155 0.000 0.895 84 E CA -0.284 56.082 56.400 -0.057 0.000 0.753 84 E CB 2.703 32.468 29.700 0.109 0.000 1.216 84 E HN -0.007 nan 8.360 nan 0.000 0.434 85 S N 3.110 118.823 115.700 0.021 0.000 2.441 85 S HA -0.216 4.255 4.470 0.002 0.000 0.249 85 S C 1.573 176.220 174.600 0.079 0.000 1.097 85 S CA 2.529 60.764 58.200 0.057 0.000 1.080 85 S CB -0.295 62.976 63.200 0.118 0.000 0.914 85 S HN 0.785 nan 8.310 nan 0.000 0.464 86 W N 1.053 122.387 121.300 0.057 0.000 2.379 86 W HA -0.067 4.594 4.660 0.002 0.000 0.307 86 W C 1.814 178.365 176.519 0.053 0.000 1.200 86 W CA 0.942 58.316 57.345 0.048 0.000 1.297 86 W CB -1.447 28.038 29.460 0.041 0.000 1.140 86 W HN 0.404 nan 8.180 nan 0.000 0.507 87 Q N 1.294 120.635 119.800 -0.765 0.000 2.522 87 Q HA -0.128 4.213 4.340 0.002 0.000 0.216 87 Q C 2.440 178.323 176.000 -0.195 0.000 0.986 87 Q CA 1.468 56.876 55.803 -0.660 0.000 0.901 87 Q CB -0.538 27.712 28.738 -0.813 0.000 0.954 87 Q HN 0.404 nan 8.270 nan 0.000 0.502 88 A N 1.969 124.731 122.820 -0.096 0.000 1.830 88 A HA -0.266 4.055 4.320 0.002 0.000 0.214 88 A C 1.850 179.440 177.584 0.011 0.000 1.218 88 A CA 1.562 53.585 52.037 -0.024 0.000 0.628 88 A CB -0.680 18.321 19.000 0.002 0.000 0.860 88 A HN 0.349 nan 8.150 nan 0.000 0.454 89 E N -0.345 119.880 120.200 0.041 0.000 2.095 89 E HA -0.227 4.124 4.350 0.002 0.000 0.212 89 E C -0.279 176.348 176.600 0.045 0.000 1.044 89 E CA 1.982 58.411 56.400 0.049 0.000 0.857 89 E CB -1.228 28.512 29.700 0.067 0.000 0.764 89 E HN 0.589 nan 8.360 nan 0.000 0.462 90 P HA -0.127 nan 4.420 nan 0.000 0.216 90 P C 1.547 178.853 177.300 0.010 0.000 1.150 90 P CA 1.312 64.439 63.100 0.045 0.000 0.837 90 P CB 0.010 31.761 31.700 0.084 0.000 0.786 91 V N 0.497 120.409 119.914 -0.003 0.000 2.649 91 V HA -0.020 4.101 4.120 0.002 0.000 0.248 91 V C 2.618 178.733 176.094 0.036 0.000 1.054 91 V CA 1.484 63.792 62.300 0.014 0.000 1.073 91 V CB -1.617 30.237 31.823 0.051 0.000 0.699 91 V HN 0.074 nan 8.190 nan 0.000 0.463 92 A N -0.413 122.426 122.820 0.031 0.000 2.264 92 A HA -0.089 4.232 4.320 0.002 0.000 0.207 92 A C 1.920 179.523 177.584 0.032 0.000 1.196 92 A CA 0.869 52.927 52.037 0.034 0.000 0.778 92 A CB -0.337 18.681 19.000 0.031 0.000 0.779 92 A HN 0.485 nan 8.150 nan 0.000 0.483 93 E N -1.400 118.816 120.200 0.028 0.000 2.447 93 E HA 0.059 4.410 4.350 0.002 0.000 0.195 93 E C 1.391 178.005 176.600 0.023 0.000 1.028 93 E CA 0.757 57.171 56.400 0.023 0.000 0.876 93 E CB 0.674 30.385 29.700 0.018 0.000 0.885 93 E HN 0.412 nan 8.360 nan 0.000 0.500 94 V N -0.750 119.183 119.914 0.031 0.000 3.368 94 V HA 0.395 4.516 4.120 0.002 0.000 0.255 94 V C -0.101 176.023 176.094 0.051 0.000 1.466 94 V CA 0.482 62.803 62.300 0.035 0.000 1.095 94 V CB 0.869 32.711 31.823 0.032 0.000 0.899 94 V HN 0.039 nan 8.190 nan 0.000 0.440 95 A N 0.378 123.234 122.820 0.059 0.000 2.260 95 A HA 0.469 4.790 4.320 0.002 0.000 0.308 95 A C 0.567 178.186 177.584 0.058 0.000 1.254 95 A CA -0.084 51.993 52.037 0.068 0.000 0.874 95 A CB 0.372 19.420 19.000 0.081 0.000 1.153 95 A HN 0.428 nan 8.150 nan 0.000 0.527 96 D N 1.274 121.710 120.400 0.060 0.000 2.234 96 D HA -0.010 4.632 4.640 0.002 0.000 0.205 96 D C 0.224 176.564 176.300 0.066 0.000 0.962 96 D CA 1.324 55.360 54.000 0.060 0.000 0.855 96 D CB 0.270 41.106 40.800 0.061 0.000 0.951 96 D HN 0.386 nan 8.370 nan 0.000 0.500 97 I N 2.348 122.953 120.570 0.059 0.000 2.410 97 I HA 0.197 4.368 4.170 0.002 0.000 0.286 97 I C -0.146 176.000 176.117 0.048 0.000 1.009 97 I CA -0.763 60.574 61.300 0.062 0.000 1.111 97 I CB 1.787 39.799 38.000 0.021 0.000 1.262 97 I HN -0.236 nan 8.210 nan 0.000 0.443 98 I N 5.471 126.070 120.570 0.049 0.000 2.352 98 I HA 0.208 4.379 4.170 0.002 0.000 0.290 98 I C 0.531 176.651 176.117 0.006 0.000 1.036 98 I CA -0.180 61.136 61.300 0.027 0.000 1.336 98 I CB 0.748 38.761 38.000 0.021 0.000 1.407 98 I HN 0.644 nan 8.210 nan 0.000 0.497 99 Q N 6.153 125.938 119.800 -0.025 0.000 2.278 99 Q HA 0.402 4.743 4.340 0.002 0.000 0.257 99 Q C -1.051 174.875 176.000 -0.124 0.000 0.928 99 Q CA -0.660 55.105 55.803 -0.063 0.000 0.932 99 Q CB 1.399 30.102 28.738 -0.059 0.000 1.221 99 Q HN 0.425 nan 8.270 nan 0.000 0.434 100 I N 6.747 127.246 120.570 -0.119 0.000 2.321 100 I HA 0.342 4.513 4.170 0.002 0.000 0.291 100 I C -2.146 173.863 176.117 -0.181 0.000 0.998 100 I CA -2.678 58.538 61.300 -0.139 0.000 1.227 100 I CB 0.794 38.746 38.000 -0.081 0.000 1.368 100 I HN 0.523 nan 8.210 nan 0.000 0.466 101 P HA 0.057 nan 4.420 nan 0.000 0.268 101 P C 0.626 177.811 177.300 -0.192 0.000 1.208 101 P CA 0.100 63.059 63.100 -0.235 0.000 0.777 101 P CB 0.866 32.446 31.700 -0.200 0.000 0.875 102 A N 2.206 124.847 122.820 -0.299 0.000 1.873 102 A HA -0.223 4.099 4.320 0.002 0.000 0.218 102 A C 1.691 179.260 177.584 -0.024 0.000 1.193 102 A CA 1.810 53.682 52.037 -0.276 0.000 0.629 102 A CB -1.677 17.063 19.000 -0.434 0.000 0.826 102 A HN 0.512 nan 8.150 nan 0.000 0.447 103 F N -0.275 119.689 119.950 0.023 0.000 2.451 103 F HA 0.032 4.560 4.527 0.002 0.000 0.299 103 F C 1.580 177.477 175.800 0.162 0.000 1.101 103 F CA 0.395 58.495 58.000 0.166 0.000 1.436 103 F CB -0.535 38.535 39.000 0.117 0.000 1.074 103 F HN 0.118 nan 8.300 nan 0.000 0.553 104 L N -0.832 120.534 121.223 0.238 0.000 2.728 104 L HA 0.105 4.446 4.340 0.002 0.000 0.238 104 L C 2.058 178.991 176.870 0.105 0.000 1.143 104 L CA 0.020 54.951 54.840 0.152 0.000 0.937 104 L CB -0.762 41.345 42.059 0.079 0.000 1.225 104 L HN 0.207 nan 8.230 nan 0.000 0.507 105 C N -0.826 118.537 119.300 0.104 0.000 2.399 105 C HA -0.053 4.408 4.460 0.002 0.000 0.296 105 C C 2.314 177.354 174.990 0.083 0.000 1.415 105 C CA 0.187 59.234 59.018 0.049 0.000 1.798 105 C CB -0.834 26.894 27.740 -0.020 0.000 1.802 105 C HN 0.463 nan 8.230 nan 0.000 0.549 106 R N -0.253 120.333 120.500 0.143 0.000 2.365 106 R HA 0.169 4.510 4.340 0.002 0.000 0.223 106 R C 0.314 176.651 176.300 0.061 0.000 0.899 106 R CA 0.139 56.303 56.100 0.108 0.000 1.059 106 R CB -0.208 30.180 30.300 0.146 0.000 1.086 106 R HN 0.585 nan 8.270 nan 0.000 0.522 107 Q N 1.506 121.343 119.800 0.061 0.000 2.359 107 Q HA 0.069 4.410 4.340 0.002 0.000 0.249 107 Q C 0.802 176.822 176.000 0.034 0.000 1.181 107 Q CA 0.253 56.082 55.803 0.043 0.000 0.897 107 Q CB 0.587 29.354 28.738 0.048 0.000 1.424 107 Q HN 0.091 nan 8.270 nan 0.000 0.478 108 T N 1.341 115.911 114.554 0.027 0.000 2.624 108 T HA -0.214 4.137 4.350 0.002 0.000 0.266 108 T C 0.890 175.613 174.700 0.037 0.000 1.050 108 T CA 1.940 64.056 62.100 0.026 0.000 1.163 108 T CB 0.058 68.937 68.868 0.018 0.000 0.861 108 T HN 0.489 nan 8.240 nan 0.000 0.443 109 D N 0.573 120.998 120.400 0.040 0.000 2.183 109 D HA 0.014 4.655 4.640 0.002 0.000 0.203 109 D C 2.044 178.368 176.300 0.041 0.000 0.969 109 D CA 0.396 54.424 54.000 0.047 0.000 0.842 109 D CB -0.383 40.449 40.800 0.053 0.000 0.957 109 D HN 0.198 nan 8.370 nan 0.000 0.484 110 L N 0.620 121.861 121.223 0.031 0.000 2.093 110 L HA -0.074 4.267 4.340 0.002 0.000 0.208 110 L C 2.098 178.972 176.870 0.007 0.000 1.085 110 L CA 1.268 56.115 54.840 0.012 0.000 0.755 110 L CB -0.415 41.645 42.059 0.001 0.000 0.904 110 L HN -0.031 nan 8.230 nan 0.000 0.435 111 L N -1.910 119.323 121.223 0.016 0.000 2.023 111 L HA -0.171 4.171 4.340 0.002 0.000 0.205 111 L C 2.394 179.283 176.870 0.032 0.000 1.073 111 L CA 0.593 55.444 54.840 0.018 0.000 0.745 111 L CB -0.766 41.306 42.059 0.022 0.000 0.900 111 L HN 0.215 nan 8.230 nan 0.000 0.435 112 L N 0.187 121.438 121.223 0.047 0.000 2.137 112 L HA -0.248 4.093 4.340 0.002 0.000 0.213 112 L C 2.552 179.450 176.870 0.046 0.000 1.085 112 L CA 2.035 56.913 54.840 0.063 0.000 0.760 112 L CB -0.864 41.243 42.059 0.080 0.000 0.893 112 L HN 0.240 nan 8.230 nan 0.000 0.434 113 A N -1.133 121.709 122.820 0.038 0.000 1.832 113 A HA -0.031 4.290 4.320 0.002 0.000 0.214 113 A C 2.400 179.998 177.584 0.023 0.000 1.204 113 A CA 1.509 53.565 52.037 0.032 0.000 0.606 113 A CB -1.239 17.780 19.000 0.031 0.000 0.849 113 A HN 0.420 nan 8.150 nan 0.000 0.445 114 A N -0.314 122.515 122.820 0.014 0.000 2.084 114 A HA 0.100 4.422 4.320 0.002 0.000 0.221 114 A C 2.294 179.890 177.584 0.020 0.000 1.161 114 A CA 2.116 54.160 52.037 0.012 0.000 0.653 114 A CB -0.814 18.186 19.000 0.001 0.000 0.802 114 A HN 1.109 nan 8.150 nan 0.000 0.457 115 A N -0.917 121.917 122.820 0.023 0.000 2.067 115 A HA -0.003 4.318 4.320 0.002 0.000 0.217 115 A C 2.051 179.644 177.584 0.015 0.000 1.156 115 A CA 1.287 53.338 52.037 0.022 0.000 0.683 115 A CB -0.174 18.843 19.000 0.028 0.000 0.808 115 A HN 0.322 nan 8.150 nan 0.000 0.455 116 K N 0.054 120.464 120.400 0.016 0.000 2.103 116 K HA -0.080 4.241 4.320 0.002 0.000 0.204 116 K C 2.041 178.649 176.600 0.013 0.000 1.052 116 K CA 1.699 57.992 56.287 0.010 0.000 0.945 116 K CB -1.127 31.382 32.500 0.014 0.000 0.722 116 K HN 0.668 nan 8.250 nan 0.000 0.443 117 T N -1.497 113.068 114.554 0.019 0.000 3.093 117 T HA -0.080 4.271 4.350 0.002 0.000 0.270 117 T C 1.527 176.240 174.700 0.021 0.000 1.170 117 T CA 1.370 63.483 62.100 0.022 0.000 1.072 117 T CB -0.558 68.325 68.868 0.025 0.000 0.863 117 T HN 0.411 nan 8.240 nan 0.000 0.562 118 G N 1.398 110.208 108.800 0.017 0.000 2.353 118 G HA2 -0.336 3.626 3.960 0.002 0.000 0.258 118 G HA3 -0.336 3.626 3.960 0.002 0.000 0.258 118 G C 0.529 175.444 174.900 0.024 0.000 1.013 118 G CA 0.316 45.426 45.100 0.016 0.000 0.622 118 G HN 0.675 nan 8.290 nan 0.000 0.535 119 R N 1.019 121.537 120.500 0.031 0.000 2.863 119 R HA 0.574 4.915 4.340 0.002 0.000 0.273 119 R C 0.957 177.288 176.300 0.051 0.000 1.057 119 R CA 0.424 56.549 56.100 0.042 0.000 1.191 119 R CB -0.336 29.991 30.300 0.045 0.000 1.104 119 R HN 0.779 nan 8.270 nan 0.000 0.519 120 A N 0.841 123.706 122.820 0.076 0.000 2.351 120 A HA 0.450 4.771 4.320 0.002 0.000 0.257 120 A C -0.279 177.375 177.584 0.117 0.000 1.087 120 A CA -0.500 51.601 52.037 0.106 0.000 0.798 120 A CB 0.668 19.782 19.000 0.191 0.000 1.033 120 A HN 0.334 nan 8.150 nan 0.000 0.488 121 V N 1.858 121.846 119.914 0.123 0.000 2.680 121 V HA 0.475 4.596 4.120 0.002 0.000 0.309 121 V C -0.444 175.753 176.094 0.170 0.000 1.052 121 V CA -0.829 61.535 62.300 0.107 0.000 0.908 121 V CB 1.871 33.727 31.823 0.055 0.000 1.001 121 V HN 0.929 nan 8.190 nan 0.000 0.431 122 N N 2.651 121.419 118.700 0.114 0.000 2.491 122 N HA 0.503 5.244 4.740 0.002 0.000 0.274 122 N C -1.314 174.198 175.510 0.004 0.000 1.023 122 N CA -0.286 52.827 53.050 0.105 0.000 0.902 122 N CB 1.881 40.394 38.487 0.045 0.000 1.267 122 N HN 0.412 nan 8.380 nan 0.000 0.503 123 V N 4.066 123.978 119.914 -0.003 0.000 2.370 123 V HA 0.375 4.496 4.120 0.002 0.000 0.279 123 V C 0.276 176.299 176.094 -0.119 0.000 1.029 123 V CA -0.842 61.422 62.300 -0.060 0.000 0.870 123 V CB 1.051 32.854 31.823 -0.034 0.000 0.984 123 V HN 0.475 nan 8.190 nan 0.000 0.451 124 K N 3.790 124.073 120.400 -0.195 0.000 2.379 124 K HA 0.163 4.484 4.320 0.002 0.000 0.284 124 K C 0.101 176.556 176.600 -0.241 0.000 1.044 124 K CA -0.108 56.011 56.287 -0.279 0.000 0.974 124 K CB 0.672 32.942 32.500 -0.384 0.000 0.962 124 K HN 0.612 nan 8.250 nan 0.000 0.474 125 K N 1.654 121.910 120.400 -0.241 0.000 2.383 125 K HA 0.099 4.421 4.320 0.002 0.000 0.286 125 K C 0.283 176.673 176.600 -0.350 0.000 1.051 125 K CA -0.142 55.996 56.287 -0.248 0.000 0.974 125 K CB 0.445 32.819 32.500 -0.210 0.000 0.968 125 K HN 0.701 nan 8.250 nan 0.000 0.475 126 G N 3.204 111.712 108.800 -0.487 0.000 2.414 126 G HA2 -0.099 3.863 3.960 0.002 0.000 0.236 126 G HA3 -0.099 3.863 3.960 0.002 0.000 0.236 126 G C 0.216 174.661 174.900 -0.758 0.000 1.293 126 G CA -0.378 44.220 45.100 -0.837 0.000 0.869 126 G HN 0.808 nan 8.290 nan 0.000 0.556 127 Q N 0.829 120.350 119.800 -0.465 0.000 2.439 127 Q HA -0.067 4.275 4.340 0.002 0.000 0.211 127 Q C 1.534 177.455 176.000 -0.132 0.000 0.978 127 Q CA 1.347 57.036 55.803 -0.190 0.000 0.897 127 Q CB -0.189 28.573 28.738 0.038 0.000 0.956 127 Q HN 0.830 nan 8.270 nan 0.000 0.483 128 F N -3.014 116.951 119.950 0.024 0.000 2.678 128 F HA 0.370 4.898 4.527 0.002 0.000 0.305 128 F C 0.160 175.942 175.800 -0.030 0.000 1.090 128 F CA -0.976 57.027 58.000 0.005 0.000 1.272 128 F CB 0.009 39.018 39.000 0.016 0.000 1.060 128 F HN -0.128 nan 8.300 nan 0.000 0.576 129 L N 2.030 123.072 121.223 -0.301 0.000 2.334 129 L HA 0.751 5.092 4.340 0.002 0.000 0.277 129 L C 0.164 176.895 176.870 -0.231 0.000 1.075 129 L CA -1.103 53.631 54.840 -0.177 0.000 0.804 129 L CB 1.072 42.956 42.059 -0.292 0.000 1.174 129 L HN 0.219 nan 8.230 nan 0.000 0.438 130 A N 5.934 128.584 122.820 -0.283 0.000 2.316 130 A HA 0.575 4.897 4.320 0.002 0.000 0.284 130 A C -1.851 175.303 177.584 -0.716 0.000 1.115 130 A CA -1.223 50.445 52.037 -0.615 0.000 0.812 130 A CB 0.091 18.613 19.000 -0.796 0.000 1.064 130 A HN 0.745 nan 8.150 nan 0.000 0.489 131 P HA -0.219 nan 4.420 nan 0.000 0.217 131 P C 0.962 178.195 177.300 -0.111 0.000 1.162 131 P CA 2.367 65.232 63.100 -0.391 0.000 0.901 131 P CB -0.187 31.319 31.700 -0.323 0.000 0.793 132 W N -0.675 120.749 121.300 0.207 0.000 2.632 132 W HA -0.014 4.647 4.660 0.002 0.000 0.248 132 W C 0.748 177.367 176.519 0.167 0.000 1.259 132 W CA 0.583 58.119 57.345 0.319 0.000 1.288 132 W CB -1.725 27.869 29.460 0.223 0.000 1.136 132 W HN -0.064 nan 8.180 nan 0.000 0.640 133 D N 0.513 120.927 120.400 0.022 0.000 2.349 133 D HA -0.075 4.566 4.640 0.002 0.000 0.215 133 D C 2.021 178.301 176.300 -0.033 0.000 1.016 133 D CA 1.670 55.678 54.000 0.014 0.000 0.870 133 D CB -0.260 40.526 40.800 -0.023 0.000 0.917 133 D HN 0.351 nan 8.370 nan 0.000 0.524 134 T N -1.943 112.627 114.554 0.026 0.000 3.085 134 T HA -0.017 4.334 4.350 0.002 0.000 0.263 134 T C 1.713 176.319 174.700 -0.156 0.000 1.127 134 T CA 0.357 62.477 62.100 0.034 0.000 1.103 134 T CB 0.295 69.272 68.868 0.183 0.000 0.921 134 T HN 0.028 nan 8.240 nan 0.000 0.510 135 K N 1.493 121.561 120.400 -0.554 0.000 2.026 135 K HA -0.135 4.186 4.320 0.002 0.000 0.208 135 K C 1.927 178.165 176.600 -0.605 0.000 1.048 135 K CA 1.680 57.165 56.287 -1.336 0.000 0.929 135 K CB -0.240 31.189 32.500 -1.785 0.000 0.713 135 K HN 0.277 nan 8.250 nan 0.000 0.439 136 N N 0.045 118.531 118.700 -0.356 0.000 2.289 136 N HA -0.123 4.618 4.740 0.002 0.000 0.184 136 N C 1.525 176.949 175.510 -0.143 0.000 1.016 136 N CA 0.933 53.859 53.050 -0.207 0.000 0.872 136 N CB 0.042 38.449 38.487 -0.132 0.000 0.973 136 N HN -0.020 nan 8.380 nan 0.000 0.433 137 V N -0.310 119.529 119.914 -0.125 0.000 2.307 137 V HA -0.158 3.963 4.120 0.002 0.000 0.245 137 V C 2.169 178.231 176.094 -0.053 0.000 1.045 137 V CA 1.148 63.411 62.300 -0.061 0.000 1.024 137 V CB -0.500 31.302 31.823 -0.034 0.000 0.651 137 V HN 0.117 nan 8.190 nan 0.000 0.449 138 V N 0.136 119.999 119.914 -0.085 0.000 2.261 138 V HA -0.322 3.799 4.120 0.002 0.000 0.246 138 V C 2.524 178.596 176.094 -0.036 0.000 1.047 138 V CA 2.468 64.745 62.300 -0.039 0.000 1.015 138 V CB -0.605 31.203 31.823 -0.025 0.000 0.642 138 V HN 0.709 nan 8.190 nan 0.000 0.446 139 E N 0.101 120.248 120.200 -0.088 0.000 2.130 139 E HA -0.301 4.050 4.350 0.002 0.000 0.196 139 E C 2.252 178.857 176.600 0.009 0.000 0.998 139 E CA 1.682 58.053 56.400 -0.049 0.000 0.806 139 E CB -0.077 29.559 29.700 -0.105 0.000 0.738 139 E HN 0.584 nan 8.360 nan 0.000 0.459 140 K N 0.100 120.494 120.400 -0.011 0.000 2.026 140 K HA -0.129 4.193 4.320 0.002 0.000 0.208 140 K C 2.336 179.002 176.600 0.110 0.000 1.048 140 K CA 1.422 57.728 56.287 0.033 0.000 0.929 140 K CB -0.144 32.358 32.500 0.004 0.000 0.713 140 K HN 0.220 nan 8.250 nan 0.000 0.439 141 L N 0.979 122.241 121.223 0.065 0.000 2.093 141 L HA -0.187 4.155 4.340 0.002 0.000 0.208 141 L C 2.341 179.253 176.870 0.071 0.000 1.085 141 L CA 1.296 56.174 54.840 0.063 0.000 0.755 141 L CB -0.318 41.763 42.059 0.036 0.000 0.904 141 L HN 0.135 nan 8.230 nan 0.000 0.435 142 K N -0.390 120.055 120.400 0.075 0.000 2.057 142 K HA -0.202 4.120 4.320 0.002 0.000 0.207 142 K C 2.011 178.671 176.600 0.100 0.000 1.049 142 K CA 1.453 57.782 56.287 0.070 0.000 0.931 142 K CB -0.234 32.305 32.500 0.065 0.000 0.714 142 K HN 0.089 nan 8.250 nan 0.000 0.440 143 F N 0.676 120.619 119.950 -0.011 0.000 2.408 143 F HA -0.053 4.474 4.527 0.001 0.000 0.300 143 F C 1.569 177.367 175.800 -0.004 0.000 1.090 143 F CA 1.110 59.105 58.000 -0.008 0.000 1.427 143 F CB 0.079 39.072 39.000 -0.012 0.000 1.070 143 F HN -0.041 nan 8.300 nan 0.000 0.549 144 G N -1.259 107.588 108.800 0.078 0.000 3.126 144 G HA2 0.346 4.307 3.960 0.002 0.000 0.224 144 G HA3 0.346 4.307 3.960 0.002 0.000 0.224 144 G C 1.183 176.067 174.900 -0.027 0.000 1.142 144 G CA 0.221 45.327 45.100 0.010 0.000 0.759 144 G HN 0.756 nan 8.290 nan 0.000 0.550 145 G N -1.070 107.711 108.800 -0.033 0.000 2.159 145 G HA2 0.130 4.092 3.960 0.002 0.000 0.227 145 G HA3 0.130 4.092 3.960 0.002 0.000 0.227 145 G C 0.511 175.407 174.900 -0.007 0.000 0.986 145 G CA 0.095 45.178 45.100 -0.029 0.000 0.651 145 G HN 1.313 nan 8.290 nan 0.000 0.523 146 A N -0.252 122.572 122.820 0.006 0.000 2.450 146 A HA 0.726 5.048 4.320 0.002 0.000 0.255 146 A C 1.085 178.668 177.584 -0.001 0.000 1.096 146 A CA 1.147 53.189 52.037 0.008 0.000 0.778 146 A CB 0.447 19.456 19.000 0.016 0.000 1.031 146 A HN 0.448 nan 8.150 nan 0.000 0.494 147 K N 1.085 121.481 120.400 -0.008 0.000 2.325 147 K HA 0.117 4.438 4.320 0.002 0.000 0.203 147 K C 0.411 176.984 176.600 -0.046 0.000 1.128 147 K CA 0.382 56.659 56.287 -0.017 0.000 0.931 147 K CB 0.360 32.854 32.500 -0.009 0.000 1.125 147 K HN 0.751 nan 8.250 nan 0.000 0.487 148 E N 2.107 122.274 120.200 -0.056 0.000 2.028 148 E HA 0.230 4.581 4.350 0.002 0.000 0.266 148 E C -1.113 175.365 176.600 -0.202 0.000 0.962 148 E CA -0.197 56.118 56.400 -0.142 0.000 0.784 148 E CB 0.400 30.062 29.700 -0.063 0.000 1.114 148 E HN 0.132 nan 8.360 nan 0.000 0.414 149 I N 4.271 124.681 120.570 -0.267 0.000 2.359 149 I HA 0.273 4.444 4.170 0.002 0.000 0.294 149 I C -0.842 175.072 176.117 -0.339 0.000 0.987 149 I CA -0.790 60.396 61.300 -0.191 0.000 1.225 149 I CB 0.782 38.745 38.000 -0.062 0.000 1.366 149 I HN 0.436 nan 8.210 nan 0.000 0.466 150 Y N 5.879 126.188 120.300 0.015 0.000 2.409 150 Y HA 0.581 5.132 4.550 0.002 0.000 0.343 150 Y C -0.359 175.538 175.900 -0.005 0.000 0.973 150 Y CA -0.682 57.419 58.100 0.002 0.000 1.064 150 Y CB 1.886 40.339 38.460 -0.013 0.000 1.207 150 Y HN 0.303 nan 8.280 nan 0.000 0.452 151 L N 2.924 124.242 121.223 0.158 0.000 2.341 151 L HA 0.628 4.969 4.340 0.002 0.000 0.278 151 L C -0.534 176.351 176.870 0.025 0.000 1.005 151 L CA -0.547 54.336 54.840 0.072 0.000 0.818 151 L CB 2.055 44.162 42.059 0.079 0.000 1.259 151 L HN 0.616 nan 8.230 nan 0.000 0.418 152 T N 1.303 115.824 114.554 -0.056 0.000 2.786 152 T HA 0.217 4.568 4.350 0.002 0.000 0.283 152 T C -0.439 174.159 174.700 -0.170 0.000 0.992 152 T CA -0.460 61.565 62.100 -0.124 0.000 0.954 152 T CB 1.560 70.292 68.868 -0.227 0.000 0.934 152 T HN 0.411 nan 8.240 nan 0.000 0.440 153 E N 2.696 122.822 120.200 -0.125 0.000 2.290 153 E HA 0.257 4.608 4.350 0.002 0.000 0.277 153 E C 0.605 177.065 176.600 -0.233 0.000 1.035 153 E CA -0.398 55.923 56.400 -0.133 0.000 0.873 153 E CB 0.424 30.117 29.700 -0.011 0.000 1.029 153 E HN 0.681 nan 8.360 nan 0.000 0.419 154 R N 2.914 123.264 120.500 -0.250 0.000 2.569 154 R HA 0.486 4.828 4.340 0.002 0.000 0.422 154 R C 0.192 176.381 176.300 -0.185 0.000 0.980 154 R CA -0.216 55.718 56.100 -0.276 0.000 1.164 154 R CB 0.154 30.237 30.300 -0.362 0.000 1.520 154 R HN 0.624 nan 8.270 nan 0.000 0.567 155 G N 0.187 108.887 108.800 -0.165 0.000 2.619 155 G HA2 -0.050 3.912 3.960 0.002 0.000 0.686 155 G HA3 -0.050 3.912 3.960 0.002 0.000 0.686 155 G C -0.892 173.932 174.900 -0.127 0.000 1.256 155 G CA -0.488 44.533 45.100 -0.132 0.000 0.826 155 G HN 0.119 nan 8.290 nan 0.000 0.619 156 T N 0.824 115.322 114.554 -0.094 0.000 2.876 156 T HA 0.644 4.995 4.350 0.002 0.000 0.289 156 T C 0.412 175.135 174.700 0.038 0.000 1.014 156 T CA -0.071 61.995 62.100 -0.057 0.000 0.986 156 T CB 1.680 70.501 68.868 -0.078 0.000 1.021 156 T HN 0.879 nan 8.240 nan 0.000 0.458 157 T N 3.125 117.723 114.554 0.074 0.000 2.792 157 T HA 0.104 4.456 4.350 0.002 0.000 0.286 157 T C -0.611 174.196 174.700 0.178 0.000 0.970 157 T CA 0.427 62.604 62.100 0.128 0.000 1.187 157 T CB -0.577 68.370 68.868 0.132 0.000 0.915 157 T HN 0.418 nan 8.240 nan 0.000 0.529 158 F N 4.330 124.275 119.950 -0.008 0.000 2.453 158 F HA 0.529 5.057 4.527 0.002 0.000 0.358 158 F C 0.808 176.581 175.800 -0.045 0.000 1.129 158 F CA -0.098 57.883 58.000 -0.032 0.000 1.200 158 F CB -0.320 38.660 39.000 -0.033 0.000 1.431 158 F HN 0.921 nan 8.300 nan 0.000 0.503 159 G N 2.633 111.262 108.800 -0.286 0.000 2.698 159 G HA2 -0.285 3.676 3.960 0.002 0.000 0.233 159 G HA3 -0.285 3.676 3.960 0.002 0.000 0.233 159 G C -1.279 173.512 174.900 -0.183 0.000 1.352 159 G CA -0.646 44.209 45.100 -0.408 0.000 0.879 159 G HN 0.438 nan 8.290 nan 0.000 0.567 160 Y N 1.372 121.640 120.300 -0.053 0.000 2.335 160 Y HA 0.395 4.946 4.550 0.002 0.000 0.331 160 Y C 1.420 177.329 175.900 0.015 0.000 1.094 160 Y CA -0.204 57.890 58.100 -0.009 0.000 1.253 160 Y CB 0.483 38.935 38.460 -0.013 0.000 1.203 160 Y HN 0.770 nan 8.280 nan 0.000 0.508 161 N N 1.223 120.053 118.700 0.217 0.000 2.738 161 N HA -0.274 4.468 4.740 0.002 0.000 0.249 161 N C -1.289 174.299 175.510 0.129 0.000 1.047 161 N CA 0.705 53.842 53.050 0.144 0.000 0.707 161 N CB -0.977 37.581 38.487 0.117 0.000 0.937 161 N HN 0.598 nan 8.380 nan 0.000 0.545 162 N N -0.210 118.574 118.700 0.140 0.000 2.815 162 N HA 0.555 5.296 4.740 0.002 0.000 0.253 162 N C -1.905 173.708 175.510 0.171 0.000 1.202 162 N CA -0.505 52.635 53.050 0.149 0.000 0.925 162 N CB 1.075 39.666 38.487 0.175 0.000 1.622 162 N HN 0.108 nan 8.380 nan 0.000 0.497 163 L N 0.946 122.248 121.223 0.131 0.000 2.354 163 L HA 0.793 5.134 4.340 0.002 0.000 0.264 163 L C -0.550 176.321 176.870 0.001 0.000 1.008 163 L CA -1.194 53.699 54.840 0.087 0.000 0.819 163 L CB 2.154 44.235 42.059 0.037 0.000 1.339 163 L HN 0.331 nan 8.230 nan 0.000 0.420 164 V N 1.813 121.674 119.914 -0.088 0.000 2.962 164 V HA 0.566 4.687 4.120 0.002 0.000 0.313 164 V C -0.942 175.016 176.094 -0.227 0.000 1.099 164 V CA -0.544 61.602 62.300 -0.257 0.000 0.971 164 V CB 2.714 34.174 31.823 -0.604 0.000 1.028 164 V HN 0.391 nan 8.190 nan 0.000 0.430 165 V N 4.541 124.300 119.914 -0.259 0.000 2.333 165 V HA 0.374 4.495 4.120 0.002 0.000 0.274 165 V C -0.280 175.549 176.094 -0.442 0.000 1.028 165 V CA -0.474 61.593 62.300 -0.388 0.000 0.851 165 V CB 1.337 32.836 31.823 -0.540 0.000 1.000 165 V HN 0.884 nan 8.190 nan 0.000 0.456 166 D N 4.214 124.396 120.400 -0.362 0.000 2.468 166 D HA 0.211 4.852 4.640 0.002 0.000 0.218 166 D C 0.647 176.790 176.300 -0.262 0.000 1.155 166 D CA -0.413 53.447 54.000 -0.233 0.000 0.924 166 D CB 0.505 41.208 40.800 -0.161 0.000 1.029 166 D HN 0.405 nan 8.370 nan 0.000 0.515 167 F N 1.963 121.862 119.950 -0.085 0.000 2.724 167 F HA 0.016 4.545 4.527 0.002 0.000 0.297 167 F C 2.150 177.909 175.800 -0.069 0.000 1.200 167 F CA 0.428 58.375 58.000 -0.088 0.000 1.468 167 F CB 0.006 38.937 39.000 -0.114 0.000 1.116 167 F HN 0.277 nan 8.300 nan 0.000 0.599 168 R N -0.767 119.763 120.500 0.052 0.000 2.240 168 R HA -0.056 4.285 4.340 0.002 0.000 0.203 168 R C 2.440 178.746 176.300 0.010 0.000 1.011 168 R CA 1.029 57.157 56.100 0.048 0.000 1.007 168 R CB -0.290 30.050 30.300 0.067 0.000 0.911 168 R HN 0.321 nan 8.270 nan 0.000 0.468 169 S N 0.688 116.360 115.700 -0.047 0.000 2.419 169 S HA -0.111 4.361 4.470 0.002 0.000 0.233 169 S C 1.840 176.402 174.600 -0.064 0.000 1.016 169 S CA 0.744 58.897 58.200 -0.079 0.000 0.974 169 S CB -0.154 62.962 63.200 -0.140 0.000 0.786 169 S HN 0.046 nan 8.310 nan 0.000 0.492 170 L N 2.761 123.962 121.223 -0.036 0.000 1.976 170 L HA 0.042 4.384 4.340 0.002 0.000 0.209 170 L C -0.350 176.471 176.870 -0.082 0.000 1.071 170 L CA 1.885 56.705 54.840 -0.034 0.000 0.746 170 L CB -1.614 40.455 42.059 0.016 0.000 0.890 170 L HN 0.267 nan 8.230 nan 0.000 0.432 171 P HA -0.128 nan 4.420 nan 0.000 0.223 171 P C 1.963 179.171 177.300 -0.153 0.000 1.151 171 P CA 1.474 64.512 63.100 -0.102 0.000 0.787 171 P CB 0.141 31.805 31.700 -0.059 0.000 0.788 172 I N -0.568 119.922 120.570 -0.133 0.000 2.193 172 I HA -0.144 4.027 4.170 0.002 0.000 0.240 172 I C 2.624 178.463 176.117 -0.464 0.000 1.084 172 I CA 1.414 62.605 61.300 -0.182 0.000 1.365 172 I CB -0.537 37.470 38.000 0.013 0.000 1.064 172 I HN -0.177 nan 8.210 nan 0.000 0.410 173 M N 0.025 119.426 119.600 -0.332 0.000 2.492 173 M HA -0.095 4.386 4.480 0.002 0.000 0.262 173 M C 1.944 177.911 176.300 -0.554 0.000 1.090 173 M CA 0.855 55.897 55.300 -0.431 0.000 1.110 173 M CB -0.254 32.302 32.600 -0.072 0.000 1.407 173 M HN -0.042 nan 8.290 nan 0.000 0.470 174 K N 1.211 121.379 120.400 -0.387 0.000 2.362 174 K HA -0.099 4.222 4.320 0.002 0.000 0.200 174 K C 1.635 178.029 176.600 -0.344 0.000 1.046 174 K CA 1.334 57.456 56.287 -0.275 0.000 0.952 174 K CB -0.132 32.260 32.500 -0.181 0.000 0.753 174 K HN 0.396 nan 8.250 nan 0.000 0.466 175 Q N -1.248 118.184 119.800 -0.613 0.000 2.226 175 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 175 Q C 0.401 176.250 176.000 -0.252 0.000 0.975 175 Q CA 1.668 57.162 55.803 -0.515 0.000 0.866 175 Q CB -0.020 28.241 28.738 -0.796 0.000 0.915 175 Q HN 0.630 nan 8.270 nan 0.000 0.440 176 W N -2.792 118.514 121.300 0.010 0.000 2.304 176 W HA 0.719 5.381 4.660 0.003 0.000 0.326 176 W C -0.326 176.184 176.519 -0.016 0.000 0.920 176 W CA -0.288 57.058 57.345 0.002 0.000 1.518 176 W CB 0.091 29.557 29.460 0.011 0.000 1.112 176 W HN -0.110 nan 8.180 nan 0.000 0.528 177 A N 0.646 123.516 122.820 0.083 0.000 2.567 177 A HA 0.597 4.918 4.320 0.002 0.000 0.291 177 A C -1.242 176.332 177.584 -0.017 0.000 1.048 177 A CA -1.278 50.792 52.037 0.054 0.000 0.661 177 A CB 0.851 19.932 19.000 0.136 0.000 1.288 177 A HN 0.043 nan 8.150 nan 0.000 0.424 178 K N 0.554 120.929 120.400 -0.042 0.000 2.249 178 K HA 0.520 4.841 4.320 0.002 0.000 0.280 178 K C -0.673 175.990 176.600 0.105 0.000 1.033 178 K CA -0.273 56.024 56.287 0.016 0.000 0.946 178 K CB 1.363 33.858 32.500 -0.009 0.000 1.005 178 K HN 0.388 nan 8.250 nan 0.000 0.469 179 V N 4.810 124.772 119.914 0.080 0.000 2.472 179 V HA 0.341 4.463 4.120 0.002 0.000 0.290 179 V C 0.002 176.150 176.094 0.090 0.000 1.037 179 V CA -0.793 61.551 62.300 0.073 0.000 0.908 179 V CB 1.217 33.052 31.823 0.020 0.000 0.985 179 V HN 0.599 nan 8.190 nan 0.000 0.454 180 I N 3.975 124.586 120.570 0.068 0.000 2.530 180 I HA 0.368 4.539 4.170 0.002 0.000 0.297 180 I C -0.921 175.240 176.117 0.073 0.000 1.011 180 I CA -0.777 60.545 61.300 0.036 0.000 1.107 180 I CB 1.838 39.818 38.000 -0.034 0.000 1.285 180 I HN 0.675 nan 8.210 nan 0.000 0.436 181 Y N 4.894 125.207 120.300 0.023 0.000 2.342 181 Y HA 0.315 4.866 4.550 0.002 0.000 0.338 181 Y C -0.026 175.911 175.900 0.062 0.000 0.965 181 Y CA -0.824 57.300 58.100 0.039 0.000 1.159 181 Y CB 0.804 39.338 38.460 0.124 0.000 1.157 181 Y HN 0.491 nan 8.280 nan 0.000 0.486 182 D N 5.266 125.210 120.400 -0.760 0.000 2.393 182 D HA 0.207 4.849 4.640 0.002 0.000 0.232 182 D C 0.552 176.344 176.300 -0.846 0.000 1.192 182 D CA 0.309 53.954 54.000 -0.591 0.000 0.882 182 D CB 1.209 41.648 40.800 -0.602 0.000 1.038 182 D HN 0.803 nan 8.370 nan 0.000 0.499 183 A N 2.944 125.485 122.820 -0.465 0.000 2.206 183 A HA -0.054 4.267 4.320 0.002 0.000 0.211 183 A C 1.784 179.390 177.584 0.036 0.000 1.158 183 A CA 1.416 53.380 52.037 -0.123 0.000 0.761 183 A CB -0.133 19.010 19.000 0.238 0.000 0.801 183 A HN 0.613 nan 8.150 nan 0.000 0.473 184 T N -4.865 109.708 114.554 0.031 0.000 3.038 184 T HA 0.076 4.428 4.350 0.002 0.000 0.244 184 T C 1.557 176.214 174.700 -0.072 0.000 1.016 184 T CA 0.895 63.004 62.100 0.015 0.000 1.098 184 T CB -0.480 68.397 68.868 0.015 0.000 0.954 184 T HN 0.457 nan 8.240 nan 0.000 0.469 185 H N 1.372 120.377 119.070 -0.108 0.000 2.529 185 H HA 0.372 4.929 4.556 0.002 0.000 0.277 185 H C 2.259 177.515 175.328 -0.120 0.000 0.999 185 H CA 0.982 56.950 56.048 -0.132 0.000 1.256 185 H CB 0.053 29.674 29.762 -0.234 0.000 1.402 185 H HN 0.320 nan 8.280 nan 0.000 0.566 186 S N -0.100 115.586 115.700 -0.023 0.000 2.461 186 S HA -0.056 4.415 4.470 0.002 0.000 0.228 186 S C 1.877 176.501 174.600 0.040 0.000 1.005 186 S CA 0.922 59.110 58.200 -0.020 0.000 0.942 186 S CB 0.119 63.302 63.200 -0.028 0.000 0.776 186 S HN 0.423 nan 8.310 nan 0.000 0.514 187 V N -0.228 119.728 119.914 0.071 0.000 3.542 187 V HA 0.257 4.378 4.120 0.002 0.000 0.296 187 V C 0.493 176.640 176.094 0.088 0.000 1.364 187 V CA -0.347 62.021 62.300 0.114 0.000 1.118 187 V CB -0.760 31.177 31.823 0.190 0.000 0.972 187 V HN 0.341 nan 8.190 nan 0.000 0.430 188 Q N 1.483 121.309 119.800 0.042 0.000 2.327 188 Q HA 0.449 4.790 4.340 0.002 0.000 0.254 188 Q C -0.984 175.048 176.000 0.054 0.000 0.952 188 Q CA -0.435 55.385 55.803 0.027 0.000 0.884 188 Q CB 1.327 30.054 28.738 -0.019 0.000 1.224 188 Q HN 0.647 nan 8.270 nan 0.000 0.422 189 L N 6.610 127.870 121.223 0.062 0.000 2.283 189 L HA 0.381 4.723 4.340 0.002 0.000 0.281 189 L C -2.153 174.764 176.870 0.077 0.000 1.033 189 L CA -2.308 52.579 54.840 0.078 0.000 0.848 189 L CB 1.240 43.349 42.059 0.084 0.000 1.226 189 L HN 0.542 nan 8.230 nan 0.000 0.429 190 P HA -0.060 nan 4.420 nan 0.000 0.255 190 P C 0.974 178.329 177.300 0.092 0.000 1.173 190 P CA 0.720 63.883 63.100 0.106 0.000 0.780 190 P CB 0.498 32.279 31.700 0.136 0.000 0.758 191 G N 2.953 111.801 108.800 0.080 0.000 2.296 191 G HA2 -0.215 3.746 3.960 0.002 0.000 0.282 191 G HA3 -0.215 3.746 3.960 0.002 0.000 0.282 191 G C 0.725 175.658 174.900 0.055 0.000 1.014 191 G CA 0.014 45.151 45.100 0.063 0.000 0.812 191 G HN 0.825 nan 8.290 nan 0.000 0.508 199 G N -1.549 107.283 108.800 0.054 0.000 2.336 199 G HA2 0.570 4.531 3.960 0.002 0.000 0.300 199 G HA3 0.570 4.531 3.960 0.002 0.000 0.300 199 G C -1.331 173.623 174.900 0.090 0.000 1.375 199 G CA -0.474 44.667 45.100 0.067 0.000 0.885 199 G HN 0.978 nan 8.290 nan 0.000 0.599 200 M N 0.772 120.452 119.600 0.133 0.000 2.073 200 M HA 0.336 4.817 4.480 0.002 0.000 0.261 200 M C 0.975 177.323 176.300 0.079 0.000 0.928 200 M CA -0.658 54.718 55.300 0.127 0.000 1.006 200 M CB 2.286 35.053 32.600 0.279 0.000 1.893 200 M HN 0.565 nan 8.290 nan 0.000 0.440 201 R N 1.055 121.564 120.500 0.015 0.000 2.261 201 R HA -0.164 4.177 4.340 0.002 0.000 0.236 201 R C 1.851 178.127 176.300 -0.040 0.000 1.141 201 R CA 1.547 57.650 56.100 0.006 0.000 1.001 201 R CB -0.087 30.208 30.300 -0.008 0.000 0.866 201 R HN 0.661 nan 8.270 nan 0.000 0.468 202 E N 0.005 120.090 120.200 -0.192 0.000 2.338 202 E HA -0.174 4.177 4.350 0.002 0.000 0.197 202 E C 0.742 177.100 176.600 -0.404 0.000 1.007 202 E CA 1.110 57.295 56.400 -0.358 0.000 0.849 202 E CB -0.073 29.275 29.700 -0.587 0.000 0.774 202 E HN 0.375 nan 8.360 nan 0.000 0.506 203 F N 0.557 120.556 119.950 0.081 0.000 2.704 203 F HA 0.345 4.873 4.527 0.002 0.000 0.304 203 F C 2.046 177.926 175.800 0.133 0.000 1.094 203 F CA -0.678 57.376 58.000 0.089 0.000 1.275 203 F CB -0.112 38.934 39.000 0.076 0.000 1.073 203 F HN -0.125 nan 8.300 nan 0.000 0.586 204 I N -0.503 120.232 120.570 0.275 0.000 2.118 204 I HA -0.355 3.816 4.170 0.002 0.000 0.241 204 I C 2.495 178.821 176.117 0.349 0.000 1.070 204 I CA 1.644 63.108 61.300 0.274 0.000 1.327 204 I CB -0.478 37.635 38.000 0.188 0.000 1.034 204 I HN 0.101 nan 8.210 nan 0.000 0.405 205 F N 2.445 122.468 119.950 0.121 0.000 2.098 205 F HA -0.004 4.524 4.527 0.002 0.000 0.294 205 F C -0.590 175.268 175.800 0.096 0.000 1.107 205 F CA 0.677 58.736 58.000 0.099 0.000 1.234 205 F CB -2.098 36.935 39.000 0.055 0.000 1.002 205 F HN -0.043 nan 8.300 nan 0.000 0.472 206 P HA -0.200 nan 4.420 nan 0.000 0.216 206 P C 2.140 179.401 177.300 -0.065 0.000 1.153 206 P CA 1.851 64.871 63.100 -0.135 0.000 0.858 206 P CB -0.155 31.560 31.700 0.025 0.000 0.789 207 L N -1.831 119.452 121.223 0.099 0.000 2.291 207 L HA -0.064 4.277 4.340 0.002 0.000 0.214 207 L C 2.342 179.217 176.870 0.009 0.000 1.120 207 L CA 0.940 55.841 54.840 0.102 0.000 0.799 207 L CB -0.629 41.617 42.059 0.312 0.000 0.925 207 L HN -0.008 nan 8.230 nan 0.000 0.446 208 I N -0.266 120.405 120.570 0.169 0.000 2.252 208 I HA -0.263 3.909 4.170 0.002 0.000 0.245 208 I C 2.767 178.904 176.117 0.033 0.000 1.102 208 I CA 1.115 62.548 61.300 0.222 0.000 1.385 208 I CB -0.227 38.021 38.000 0.413 0.000 1.064 208 I HN 0.232 nan 8.210 nan 0.000 0.414 209 R N 0.697 121.161 120.500 -0.060 0.000 2.083 209 R HA -0.188 4.153 4.340 0.002 0.000 0.237 209 R C 2.460 178.626 176.300 -0.223 0.000 1.137 209 R CA 1.695 57.698 56.100 -0.161 0.000 0.951 209 R CB -0.463 29.647 30.300 -0.317 0.000 0.851 209 R HN 0.369 nan 8.270 nan 0.000 0.434 210 A N 0.999 123.617 122.820 -0.337 0.000 1.908 210 A HA -0.180 4.141 4.320 0.002 0.000 0.218 210 A C 2.351 179.556 177.584 -0.632 0.000 1.181 210 A CA 1.868 53.550 52.037 -0.590 0.000 0.627 210 A CB -0.726 17.714 19.000 -0.933 0.000 0.818 210 A HN 0.448 nan 8.150 nan 0.000 0.445 211 A N -0.141 122.391 122.820 -0.479 0.000 1.902 211 A HA -0.028 4.293 4.320 0.002 0.000 0.217 211 A C 2.309 179.839 177.584 -0.090 0.000 1.181 211 A CA 2.319 54.215 52.037 -0.236 0.000 0.623 211 A CB -1.211 17.593 19.000 -0.327 0.000 0.818 211 A HN 1.178 nan 8.150 nan 0.000 0.443 212 V N -2.875 117.007 119.914 -0.053 0.000 2.719 212 V HA 0.118 4.239 4.120 0.002 0.000 0.252 212 V C 2.420 178.546 176.094 0.054 0.000 1.065 212 V CA 1.517 63.815 62.300 -0.003 0.000 1.086 212 V CB -1.192 30.586 31.823 -0.076 0.000 0.700 212 V HN 0.477 nan 8.190 nan 0.000 0.467 213 A N 0.425 123.225 122.820 -0.033 0.000 1.929 213 A HA 0.002 4.323 4.320 0.002 0.000 0.216 213 A C 2.326 179.947 177.584 0.062 0.000 1.176 213 A CA 1.896 53.940 52.037 0.011 0.000 0.628 213 A CB -0.639 18.297 19.000 -0.107 0.000 0.816 213 A HN 0.417 nan 8.150 nan 0.000 0.444 214 V N -0.856 119.011 119.914 -0.080 0.000 2.379 214 V HA 0.264 4.386 4.120 0.002 0.000 0.245 214 V C 1.317 177.283 176.094 -0.213 0.000 1.044 214 V CA 1.362 63.606 62.300 -0.092 0.000 1.036 214 V CB -1.097 30.660 31.823 -0.110 0.000 0.664 214 V HN 1.244 nan 8.190 nan 0.000 0.453 215 G N -0.114 108.478 108.800 -0.348 0.000 3.435 215 G HA2 0.051 4.012 3.960 0.002 0.000 0.683 215 G HA3 0.051 4.012 3.960 0.002 0.000 0.683 215 G C -0.720 173.934 174.900 -0.410 0.000 1.189 215 G CA -0.648 43.876 45.100 -0.961 0.000 1.069 215 G HN 1.053 nan 8.290 nan 0.000 0.508 216 C N 0.545 119.754 119.300 -0.152 0.000 3.241 216 C HA 0.845 5.306 4.460 0.002 0.000 0.312 216 C C 0.688 175.813 174.990 0.226 0.000 1.350 216 C CA -0.554 58.497 59.018 0.055 0.000 1.415 216 C CB 1.934 29.772 27.740 0.164 0.000 1.770 216 C HN 0.642 nan 8.230 nan 0.000 0.466 217 D N 0.492 120.990 120.400 0.164 0.000 2.347 217 D HA 0.362 5.003 4.640 0.002 0.000 0.213 217 D C 0.863 177.088 176.300 -0.125 0.000 0.985 217 D CA 1.582 55.677 54.000 0.158 0.000 0.879 217 D CB 0.672 41.546 40.800 0.124 0.000 0.919 217 D HN 1.094 nan 8.370 nan 0.000 0.526 218 G N -0.090 108.548 108.800 -0.270 0.000 2.356 218 G HA2 0.404 4.365 3.960 0.002 0.000 0.294 218 G HA3 0.404 4.365 3.960 0.002 0.000 0.294 218 G C -1.355 173.353 174.900 -0.319 0.000 1.423 218 G CA -0.370 44.142 45.100 -0.979 0.000 0.806 218 G HN 0.051 nan 8.290 nan 0.000 0.527 219 V N -2.094 117.638 119.914 -0.303 0.000 2.960 219 V HA 0.917 5.038 4.120 0.002 0.000 0.315 219 V C -1.029 175.067 176.094 0.003 0.000 1.087 219 V CA -1.301 61.035 62.300 0.060 0.000 0.982 219 V CB 1.998 33.974 31.823 0.255 0.000 1.039 219 V HN 1.143 nan 8.190 nan 0.000 0.437 220 F N 3.140 123.016 119.950 -0.123 0.000 2.460 220 F HA 0.843 5.372 4.527 0.002 0.000 0.341 220 F C -0.391 175.349 175.800 -0.099 0.000 1.130 220 F CA -0.612 57.299 58.000 -0.149 0.000 0.962 220 F CB 1.697 40.583 39.000 -0.191 0.000 1.171 220 F HN 0.592 nan 8.300 nan 0.000 0.436 221 M N 4.284 123.809 119.600 -0.124 0.000 2.727 221 M HA 0.482 4.963 4.480 0.002 0.000 0.300 221 M C -1.383 174.823 176.300 -0.157 0.000 1.246 221 M CA -0.747 54.536 55.300 -0.027 0.000 0.835 221 M CB 2.713 35.295 32.600 -0.029 0.000 1.755 221 M HN 0.476 nan 8.290 nan 0.000 0.473 222 E N 0.484 120.657 120.200 -0.044 0.000 2.275 222 E HA 0.457 4.808 4.350 0.002 0.000 0.270 222 E C -1.412 175.165 176.600 -0.039 0.000 0.882 222 E CA -0.508 55.851 56.400 -0.068 0.000 0.758 222 E CB 2.863 32.580 29.700 0.028 0.000 1.195 222 E HN 0.547 nan 8.360 nan 0.000 0.419 223 T N 1.156 115.674 114.554 -0.059 0.000 2.916 223 T HA 0.399 4.751 4.350 0.002 0.000 0.292 223 T C -1.603 173.126 174.700 0.047 0.000 1.064 223 T CA -0.482 61.613 62.100 -0.009 0.000 1.011 223 T CB 1.461 70.308 68.868 -0.035 0.000 1.152 223 T HN 0.468 nan 8.240 nan 0.000 0.510 224 H N 1.668 120.719 119.070 -0.032 0.000 3.085 224 H HA 0.332 4.889 4.556 0.002 0.000 0.356 224 H C -2.477 172.843 175.328 -0.014 0.000 1.178 224 H CA -1.435 54.603 56.048 -0.018 0.000 1.214 224 H CB 2.451 32.202 29.762 -0.019 0.000 1.881 224 H HN 0.331 nan 8.280 nan 0.000 0.538 225 P HA -0.130 nan 4.420 nan 0.000 0.216 225 P C -0.654 176.752 177.300 0.177 0.000 1.153 225 P CA 1.559 64.740 63.100 0.135 0.000 0.858 225 P CB 0.327 32.069 31.700 0.071 0.000 0.789 226 E N -3.698 116.680 120.200 0.296 0.000 2.542 226 E HA 0.235 4.586 4.350 0.002 0.000 0.298 226 E C -2.692 173.826 176.600 -0.136 0.000 0.980 226 E CA -2.087 54.354 56.400 0.069 0.000 0.792 226 E CB 1.056 30.782 29.700 0.043 0.000 1.463 226 E HN -0.106 nan 8.360 nan 0.000 0.389 227 P HA -0.276 nan 4.420 nan 0.000 0.219 227 P C 0.704 177.847 177.300 -0.262 0.000 1.158 227 P CA 1.601 64.553 63.100 -0.246 0.000 0.895 227 P CB 0.220 31.860 31.700 -0.100 0.000 0.792 228 E N -0.941 119.165 120.200 -0.157 0.000 2.333 228 E HA -0.183 4.168 4.350 0.002 0.000 0.200 228 E C 1.486 178.001 176.600 -0.142 0.000 1.010 228 E CA 1.026 57.356 56.400 -0.117 0.000 0.841 228 E CB -0.471 29.187 29.700 -0.070 0.000 0.757 228 E HN 0.267 nan 8.360 nan 0.000 0.508 229 K N -0.185 120.082 120.400 -0.222 0.000 2.367 229 K HA 0.272 4.593 4.320 0.002 0.000 0.194 229 K C 0.497 176.938 176.600 -0.265 0.000 1.027 229 K CA 0.259 56.434 56.287 -0.188 0.000 1.075 229 K CB 0.287 32.730 32.500 -0.096 0.000 0.845 229 K HN 0.097 nan 8.250 nan 0.000 0.529 230 A N 1.271 123.815 122.820 -0.461 0.000 2.547 230 A HA 0.071 4.393 4.320 0.002 0.000 0.233 230 A C 0.991 178.502 177.584 -0.122 0.000 1.067 230 A CA 0.261 52.106 52.037 -0.321 0.000 0.763 230 A CB 0.041 18.881 19.000 -0.266 0.000 1.007 230 A HN 0.273 nan 8.150 nan 0.000 0.506 231 L N 1.141 122.320 121.223 -0.073 0.000 2.728 231 L HA 0.206 4.547 4.340 0.002 0.000 0.238 231 L C 0.388 177.300 176.870 0.071 0.000 1.143 231 L CA 0.614 55.414 54.840 -0.067 0.000 0.937 231 L CB -0.414 41.437 42.059 -0.346 0.000 1.225 231 L HN 0.780 nan 8.230 nan 0.000 0.507 232 S N -2.089 113.649 115.700 0.064 0.000 2.570 232 S HA 0.249 4.721 4.470 0.002 0.000 0.286 232 S C -0.721 173.897 174.600 0.031 0.000 1.143 232 S CA -0.889 57.362 58.200 0.086 0.000 0.921 232 S CB 1.439 64.731 63.200 0.153 0.000 1.108 232 S HN 0.208 nan 8.310 nan 0.000 0.456 233 D N 1.055 121.458 120.400 0.005 0.000 2.697 233 D HA -0.188 4.454 4.640 0.002 0.000 0.238 233 D C 1.186 177.459 176.300 -0.045 0.000 1.152 233 D CA 1.010 54.985 54.000 -0.041 0.000 0.666 233 D CB -1.211 39.524 40.800 -0.108 0.000 1.037 233 D HN 0.878 nan 8.370 nan 0.000 0.423 234 A N 0.368 123.164 122.820 -0.041 0.000 1.898 234 A HA -0.123 4.199 4.320 0.002 0.000 0.216 234 A C 2.124 179.673 177.584 -0.059 0.000 1.181 234 A CA 1.698 53.694 52.037 -0.069 0.000 0.620 234 A CB -0.194 18.760 19.000 -0.076 0.000 0.819 234 A HN 0.479 nan 8.150 nan 0.000 0.442 235 S N -0.712 114.966 115.700 -0.036 0.000 2.660 235 S HA 0.015 4.486 4.470 0.002 0.000 0.223 235 S C 1.145 175.735 174.600 -0.017 0.000 0.963 235 S CA 1.202 59.388 58.200 -0.023 0.000 0.932 235 S CB -0.630 62.567 63.200 -0.006 0.000 0.775 235 S HN 0.743 nan 8.310 nan 0.000 0.531 236 T N -3.719 110.815 114.554 -0.032 0.000 2.966 236 T HA 0.271 4.623 4.350 0.002 0.000 0.254 236 T C 0.344 175.025 174.700 -0.031 0.000 0.961 236 T CA -0.344 61.737 62.100 -0.032 0.000 0.915 236 T CB -0.250 68.573 68.868 -0.075 0.000 1.186 236 T HN 0.233 nan 8.240 nan 0.000 0.505 237 Q N 1.597 121.375 119.800 -0.036 0.000 2.330 237 Q HA 0.437 4.779 4.340 0.002 0.000 0.279 237 Q C -0.694 175.306 176.000 0.000 0.000 1.024 237 Q CA -0.308 55.487 55.803 -0.012 0.000 0.900 237 Q CB 0.522 29.257 28.738 -0.004 0.000 1.221 237 Q HN 0.432 nan 8.270 nan 0.000 0.396 238 L N 7.418 128.648 121.223 0.012 0.000 2.326 238 L HA 0.489 4.831 4.340 0.002 0.000 0.278 238 L C -2.270 174.609 176.870 0.016 0.000 1.092 238 L CA -1.938 52.907 54.840 0.009 0.000 0.810 238 L CB 1.031 43.093 42.059 0.005 0.000 1.153 238 L HN 0.611 nan 8.230 nan 0.000 0.439 239 P HA -0.051 nan 4.420 nan 0.000 0.266 239 P C 0.840 178.145 177.300 0.009 0.000 1.215 239 P CA -0.265 62.845 63.100 0.016 0.000 0.763 239 P CB 0.902 32.603 31.700 0.002 0.000 0.806 240 L N 4.844 126.080 121.223 0.022 0.000 2.123 240 L HA -0.312 4.029 4.340 0.002 0.000 0.217 240 L C 2.519 179.387 176.870 -0.004 0.000 1.081 240 L CA 2.870 57.713 54.840 0.005 0.000 0.772 240 L CB -1.383 40.678 42.059 0.004 0.000 0.890 240 L HN 0.494 nan 8.230 nan 0.000 0.437 241 S N -1.545 114.154 115.700 -0.002 0.000 2.348 241 S HA -0.289 4.182 4.470 0.002 0.000 0.221 241 S C 1.863 176.455 174.600 -0.014 0.000 1.033 241 S CA 1.299 59.495 58.200 -0.006 0.000 1.010 241 S CB -0.822 62.375 63.200 -0.005 0.000 0.891 241 S HN 0.670 nan 8.310 nan 0.000 0.442 242 Q N 0.549 120.332 119.800 -0.029 0.000 2.297 242 Q HA -0.040 4.301 4.340 0.002 0.000 0.208 242 Q C 2.077 178.032 176.000 -0.075 0.000 0.981 242 Q CA 1.073 56.838 55.803 -0.062 0.000 0.876 242 Q CB -0.552 28.138 28.738 -0.080 0.000 0.921 242 Q HN 0.520 nan 8.270 nan 0.000 0.446 243 L N 1.341 122.541 121.223 -0.038 0.000 2.089 243 L HA -0.277 4.064 4.340 0.002 0.000 0.213 243 L C 2.127 179.006 176.870 0.015 0.000 1.079 243 L CA 1.975 56.805 54.840 -0.017 0.000 0.758 243 L CB -0.410 41.654 42.059 0.009 0.000 0.891 243 L HN 0.240 nan 8.230 nan 0.000 0.433 244 E N -1.158 119.071 120.200 0.048 0.000 2.046 244 E HA -0.148 4.203 4.350 0.002 0.000 0.190 244 E C 2.110 178.755 176.600 0.075 0.000 0.982 244 E CA 0.914 57.398 56.400 0.140 0.000 0.800 244 E CB -0.430 29.359 29.700 0.149 0.000 0.756 244 E HN 0.597 nan 8.360 nan 0.000 0.449 245 G N 1.521 110.317 108.800 -0.006 0.000 2.442 245 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 245 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 245 G C 1.607 176.412 174.900 -0.158 0.000 1.141 245 G CA 0.890 45.956 45.100 -0.057 0.000 0.763 245 G HN 0.246 nan 8.290 nan 0.000 0.554 246 I N 0.762 121.175 120.570 -0.262 0.000 2.202 246 I HA -0.123 4.048 4.170 0.002 0.000 0.242 246 I C 2.552 178.582 176.117 -0.145 0.000 1.091 246 I CA 0.502 61.585 61.300 -0.360 0.000 1.368 246 I CB -0.180 37.605 38.000 -0.358 0.000 1.058 246 I HN 0.066 nan 8.210 nan 0.000 0.410 247 I N 0.839 121.329 120.570 -0.133 0.000 2.208 247 I HA -0.285 3.886 4.170 0.002 0.000 0.245 247 I C 2.571 178.458 176.117 -0.383 0.000 1.097 247 I CA 1.662 62.819 61.300 -0.238 0.000 1.363 247 I CB -1.289 36.521 38.000 -0.316 0.000 1.051 247 I HN 0.313 nan 8.210 nan 0.000 0.413 248 E N 1.413 121.437 120.200 -0.293 0.000 2.072 248 E HA -0.110 4.242 4.350 0.002 0.000 0.190 248 E C 2.205 178.765 176.600 -0.066 0.000 0.982 248 E CA 1.568 57.866 56.400 -0.169 0.000 0.803 248 E CB -0.189 29.541 29.700 0.051 0.000 0.755 248 E HN 0.356 nan 8.360 nan 0.000 0.453 249 A N 0.839 123.656 122.820 -0.006 0.000 1.883 249 A HA -0.170 4.152 4.320 0.002 0.000 0.217 249 A C 2.225 179.853 177.584 0.073 0.000 1.186 249 A CA 2.094 54.195 52.037 0.106 0.000 0.624 249 A CB -0.965 18.222 19.000 0.313 0.000 0.822 249 A HN 0.503 nan 8.150 nan 0.000 0.444 250 I N -2.931 117.664 120.570 0.041 0.000 3.111 250 I HA 0.065 4.236 4.170 0.002 0.000 0.272 250 I C 1.752 177.767 176.117 -0.170 0.000 1.268 250 I CA 0.904 62.186 61.300 -0.029 0.000 1.467 250 I CB -0.251 37.762 38.000 0.021 0.000 1.087 250 I HN 0.201 nan 8.210 nan 0.000 0.467 251 L N 0.394 121.519 121.223 -0.163 0.000 2.131 251 L HA -0.003 4.338 4.340 0.002 0.000 0.206 251 L C 2.563 179.361 176.870 -0.119 0.000 1.087 251 L CA 1.068 55.798 54.840 -0.183 0.000 0.767 251 L CB -0.299 41.663 42.059 -0.162 0.000 0.917 251 L HN 0.309 nan 8.230 nan 0.000 0.441 252 E N 0.247 120.404 120.200 -0.071 0.000 2.028 252 E HA -0.220 4.131 4.350 0.002 0.000 0.191 252 E C 2.194 178.758 176.600 -0.061 0.000 0.988 252 E CA 1.102 57.476 56.400 -0.043 0.000 0.799 252 E CB -0.004 29.690 29.700 -0.010 0.000 0.755 252 E HN 0.318 nan 8.360 nan 0.000 0.447 253 I N 1.339 121.874 120.570 -0.059 0.000 2.194 253 I HA -0.277 3.894 4.170 0.002 0.000 0.246 253 I C 2.592 178.653 176.117 -0.093 0.000 1.093 253 I CA 1.396 62.658 61.300 -0.064 0.000 1.355 253 I CB -1.091 36.874 38.000 -0.059 0.000 1.046 253 I HN 0.153 nan 8.210 nan 0.000 0.413 254 R N 1.041 121.454 120.500 -0.145 0.000 2.081 254 R HA -0.245 4.097 4.340 0.002 0.000 0.235 254 R C 2.224 178.408 176.300 -0.193 0.000 1.131 254 R CA 1.989 57.980 56.100 -0.182 0.000 0.960 254 R CB -0.139 29.967 30.300 -0.323 0.000 0.856 254 R HN 0.340 nan 8.270 nan 0.000 0.436 255 E N -0.235 119.874 120.200 -0.151 0.000 2.085 255 E HA -0.161 4.191 4.350 0.002 0.000 0.194 255 E C 1.771 178.281 176.600 -0.150 0.000 0.994 255 E CA 1.930 58.249 56.400 -0.135 0.000 0.801 255 E CB 0.028 29.677 29.700 -0.085 0.000 0.743 255 E HN 0.220 nan 8.360 nan 0.000 0.453 256 V N 0.471 120.319 119.914 -0.110 0.000 2.446 256 V HA -0.062 4.059 4.120 0.002 0.000 0.244 256 V C 2.347 178.400 176.094 -0.068 0.000 1.039 256 V CA 1.444 63.702 62.300 -0.070 0.000 1.045 256 V CB -0.737 31.082 31.823 -0.006 0.000 0.681 256 V HN 0.447 nan 8.190 nan 0.000 0.459 257 A N 1.248 124.018 122.820 -0.084 0.000 1.933 257 A HA -0.204 4.117 4.320 0.002 0.000 0.218 257 A C 2.514 179.824 177.584 -0.457 0.000 1.175 257 A CA 2.143 54.148 52.037 -0.054 0.000 0.628 257 A CB -0.841 18.180 19.000 0.035 0.000 0.814 257 A HN 0.684 nan 8.150 nan 0.000 0.444 258 S N 0.396 115.565 115.700 -0.885 0.000 2.440 258 S HA -0.218 4.254 4.470 0.002 0.000 0.240 258 S C 1.550 175.697 174.600 -0.755 0.000 1.014 258 S CA 1.581 58.936 58.200 -1.410 0.000 0.980 258 S CB -0.496 62.221 63.200 -0.805 0.000 0.775 258 S HN 0.660 nan 8.310 nan 0.000 0.499 259 K N -0.077 119.947 120.400 -0.627 0.000 2.442 259 K HA -0.005 4.316 4.320 0.002 0.000 0.198 259 K C 0.488 176.601 176.600 -0.811 0.000 1.042 259 K CA 1.105 56.956 56.287 -0.726 0.000 0.958 259 K CB -0.216 31.706 32.500 -0.963 0.000 0.766 259 K HN 0.615 nan 8.250 nan 0.000 0.474 260 Y N -1.736 118.476 120.300 -0.145 0.000 2.527 260 Y HA 0.165 4.716 4.550 0.002 0.000 0.247 260 Y C -0.148 175.807 175.900 0.091 0.000 1.138 260 Y CA -1.101 56.983 58.100 -0.027 0.000 1.228 260 Y CB 0.137 38.585 38.460 -0.021 0.000 1.252 260 Y HN -0.140 nan 8.280 nan 0.000 0.531 261 Y N 2.492 122.826 120.300 0.057 0.000 2.717 261 Y HA 0.055 4.606 4.550 0.002 0.000 0.330 261 Y C 0.908 176.822 175.900 0.023 0.000 1.217 261 Y CA -0.720 57.400 58.100 0.033 0.000 1.506 261 Y CB -0.024 38.441 38.460 0.008 0.000 1.268 261 Y HN 0.115 nan 8.280 nan 0.000 0.561 262 E N 0.847 121.146 120.200 0.166 0.000 2.422 262 E HA 0.130 4.481 4.350 0.002 0.000 0.260 262 E C -0.255 176.385 176.600 0.067 0.000 1.108 262 E CA 0.131 56.582 56.400 0.086 0.000 0.943 262 E CB 0.264 29.989 29.700 0.041 0.000 0.961 262 E HN 0.430 nan 8.360 nan 0.000 0.443 263 T N 2.510 117.089 114.554 0.043 0.000 2.749 263 T HA 0.477 4.829 4.350 0.002 0.000 0.287 263 T C 0.324 175.029 174.700 0.007 0.000 0.970 263 T CA -0.741 61.377 62.100 0.029 0.000 0.980 263 T CB -0.020 68.863 68.868 0.025 0.000 0.924 263 T HN 0.364 nan 8.240 nan 0.000 0.456 264 I N 0.000 120.566 120.570 -0.006 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 264 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494