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 1kew_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILITGGAG FIGSAVVRHI IKNTQDTVVN IDKLTYAGNL ESLSDISESN DATA SEQUENCE RYNFEHADIC DSAEITRIFE QYQPDAVMHL AAESHVDRSI TGPAAFIETN DATA SEQUENCE IVGTYALLEV ARKYWSALGE DKKNNFRFHH ISTDEVYGDL PHPDEVENSV DATA SEQUENCE TLPLFTETTA YAPSSPYSAS KASSDHLVRA WRRTYGLPTI VTNCSNNYGP DATA SEQUENCE YHFPEKLIPL VILNALEGKP LPIYGKGDQI RDWLYVEDHA RALHMVVTEG DATA SEQUENCE KAGETYNIGG HNEKKNLDVV FTICDLLDEI VPKATSYREQ ITYVADRPGH DATA SEQUENCE DRRYAIDAGK ISRELGWKPL ETFESGIRKT VEWYLANTQW VNNVKSGAYQ DATA SEQUENCE SWIEQNYEGR Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 K N 4.822 125.263 120.400 0.068 0.000 2.262 2 K HA 0.659 4.979 4.320 0.001 0.000 0.282 2 K C -1.653 174.960 176.600 0.022 0.000 1.066 2 K CA -0.021 56.298 56.287 0.054 0.000 0.901 2 K CB 0.476 33.025 32.500 0.080 0.000 1.089 2 K HN 0.637 nan 8.250 nan 0.000 0.476 3 I N 5.915 126.476 120.570 -0.015 0.000 2.362 3 I HA 0.276 4.447 4.170 0.001 0.000 0.289 3 I C -0.506 175.529 176.117 -0.137 0.000 0.994 3 I CA -1.082 60.181 61.300 -0.061 0.000 1.158 3 I CB 1.447 39.427 38.000 -0.034 0.000 1.315 3 I HN 0.463 nan 8.210 nan 0.000 0.451 4 L N 8.034 129.133 121.223 -0.208 0.000 2.265 4 L HA 0.567 4.908 4.340 0.001 0.000 0.288 4 L C -0.831 175.890 176.870 -0.248 0.000 1.058 4 L CA -0.187 54.464 54.840 -0.315 0.000 0.809 4 L CB 0.533 42.277 42.059 -0.525 0.000 1.179 4 L HN 0.512 nan 8.230 nan 0.000 0.429 5 I N 4.269 124.716 120.570 -0.206 0.000 2.406 5 I HA 0.340 4.511 4.170 0.001 0.000 0.290 5 I C 0.107 176.155 176.117 -0.116 0.000 0.999 5 I CA -0.543 60.664 61.300 -0.154 0.000 1.124 5 I CB 2.181 40.113 38.000 -0.113 0.000 1.289 5 I HN 0.575 nan 8.210 nan 0.000 0.441 6 T N 1.019 115.528 114.554 -0.075 0.000 2.902 6 T HA 0.570 4.920 4.350 0.001 0.000 0.283 6 T C 0.883 175.562 174.700 -0.035 0.000 1.009 6 T CA 0.013 62.108 62.100 -0.009 0.000 1.051 6 T CB 1.667 70.616 68.868 0.135 0.000 0.999 6 T HN 1.071 nan 8.240 nan 0.000 0.474 7 G N 1.164 109.956 108.800 -0.013 0.000 2.198 7 G HA2 -0.181 3.780 3.960 0.001 0.000 0.260 7 G HA3 -0.181 3.780 3.960 0.001 0.000 0.260 7 G C 0.953 175.824 174.900 -0.047 0.000 1.025 7 G CA 0.169 45.245 45.100 -0.039 0.000 0.769 7 G HN 1.468 nan 8.290 nan 0.000 0.507 8 G N -0.440 108.353 108.800 -0.011 0.000 2.679 8 G HA2 0.344 4.305 3.960 0.001 0.000 0.212 8 G HA3 0.344 4.305 3.960 0.001 0.000 0.212 8 G C 1.430 176.314 174.900 -0.026 0.000 1.137 8 G CA 1.493 46.580 45.100 -0.023 0.000 0.787 8 G HN 1.556 nan 8.290 nan 0.000 0.534 9 A N -0.069 122.751 122.820 0.001 0.000 2.308 9 A HA 0.612 4.933 4.320 0.001 0.000 0.217 9 A C 1.435 179.011 177.584 -0.013 0.000 1.216 9 A CA 0.614 52.631 52.037 -0.033 0.000 0.864 9 A CB 0.026 19.004 19.000 -0.037 0.000 0.902 9 A HN 0.444 nan 8.150 nan 0.000 0.499 10 G N -1.898 106.892 108.800 -0.017 0.000 2.583 10 G HA2 0.381 4.341 3.960 0.001 0.000 0.280 10 G HA3 0.381 4.341 3.960 0.001 0.000 0.280 10 G C 0.621 175.583 174.900 0.104 0.000 1.376 10 G CA -0.148 44.974 45.100 0.038 0.000 1.043 10 G HN 0.112 nan 8.290 nan 0.000 0.538 11 F N 0.010 119.966 119.950 0.010 0.000 2.010 11 F HA -0.067 4.460 4.527 0.001 0.000 0.296 11 F C 2.441 178.161 175.800 -0.134 0.000 1.146 11 F CA 1.636 59.628 58.000 -0.012 0.000 1.181 11 F CB -0.493 38.546 39.000 0.065 0.000 0.965 11 F HN 0.194 nan 8.300 nan 0.000 0.480 12 I N 0.112 120.412 120.570 -0.449 0.000 2.353 12 I HA -0.115 4.056 4.170 0.001 0.000 0.248 12 I C 2.723 178.600 176.117 -0.400 0.000 1.119 12 I CA 1.119 62.054 61.300 -0.607 0.000 1.417 12 I CB -1.384 36.354 38.000 -0.436 0.000 1.078 12 I HN 0.339 nan 8.210 nan 0.000 0.421 13 G N 1.060 109.704 108.800 -0.260 0.000 2.440 13 G HA2 -0.305 3.656 3.960 0.001 0.000 0.218 13 G HA3 -0.305 3.656 3.960 0.001 0.000 0.218 13 G C 1.832 176.606 174.900 -0.210 0.000 1.154 13 G CA 1.227 46.199 45.100 -0.214 0.000 0.767 13 G HN 0.508 nan 8.290 nan 0.000 0.552 14 S N 1.100 116.668 115.700 -0.220 0.000 2.383 14 S HA 0.189 4.660 4.470 0.001 0.000 0.227 14 S C 2.585 176.987 174.600 -0.329 0.000 1.026 14 S CA 1.426 59.460 58.200 -0.277 0.000 0.981 14 S CB -0.402 62.595 63.200 -0.338 0.000 0.818 14 S HN 0.594 nan 8.310 nan 0.000 0.472 15 A N 1.425 124.030 122.820 -0.357 0.000 1.930 15 A HA 0.105 4.425 4.320 0.001 0.000 0.217 15 A C 2.393 179.829 177.584 -0.247 0.000 1.175 15 A CA 1.521 53.353 52.037 -0.341 0.000 0.627 15 A CB -1.029 17.709 19.000 -0.437 0.000 0.815 15 A HN 0.449 nan 8.150 nan 0.000 0.443 16 V N -0.446 119.315 119.914 -0.254 0.000 2.307 16 V HA -0.212 3.909 4.120 0.001 0.000 0.245 16 V C 2.586 178.621 176.094 -0.098 0.000 1.045 16 V CA 1.948 64.143 62.300 -0.175 0.000 1.024 16 V CB -0.695 30.999 31.823 -0.215 0.000 0.651 16 V HN 0.371 nan 8.190 nan 0.000 0.449 17 V N -0.036 119.800 119.914 -0.130 0.000 2.295 17 V HA -0.267 3.854 4.120 0.001 0.000 0.246 17 V C 2.592 178.599 176.094 -0.145 0.000 1.049 17 V CA 2.113 64.350 62.300 -0.106 0.000 1.024 17 V CB -0.812 30.944 31.823 -0.112 0.000 0.648 17 V HN 0.467 nan 8.190 nan 0.000 0.447 18 R N -0.704 119.682 120.500 -0.190 0.000 2.091 18 R HA -0.222 4.119 4.340 0.001 0.000 0.238 18 R C 2.340 178.565 176.300 -0.124 0.000 1.136 18 R CA 2.014 58.003 56.100 -0.185 0.000 0.959 18 R CB -0.595 29.578 30.300 -0.211 0.000 0.856 18 R HN 0.672 nan 8.270 nan 0.000 0.437 19 H N 0.886 119.848 119.070 -0.180 0.000 2.321 19 H HA -0.037 4.520 4.556 0.001 0.000 0.300 19 H C 1.898 177.111 175.328 -0.192 0.000 1.087 19 H CA 1.809 57.756 56.048 -0.168 0.000 1.319 19 H CB -0.122 29.540 29.762 -0.167 0.000 1.379 19 H HN 0.082 nan 8.280 nan 0.000 0.501 20 I N -0.048 120.385 120.570 -0.228 0.000 2.179 20 I HA -0.238 3.932 4.170 0.001 0.000 0.242 20 I C 1.850 177.832 176.117 -0.226 0.000 1.088 20 I CA 0.775 61.910 61.300 -0.275 0.000 1.357 20 I CB -0.179 37.772 38.000 -0.083 0.000 1.051 20 I HN 0.322 nan 8.210 nan 0.000 0.409 21 I N 0.922 121.398 120.570 -0.157 0.000 2.252 21 I HA -0.211 3.960 4.170 0.001 0.000 0.245 21 I C 2.353 178.385 176.117 -0.142 0.000 1.102 21 I CA 1.667 62.896 61.300 -0.118 0.000 1.385 21 I CB -1.038 36.898 38.000 -0.107 0.000 1.064 21 I HN 0.260 nan 8.210 nan 0.000 0.414 22 K N 0.549 120.842 120.400 -0.177 0.000 2.167 22 K HA 0.002 4.322 4.320 0.001 0.000 0.203 22 K C 0.973 177.455 176.600 -0.195 0.000 1.052 22 K CA 0.788 56.980 56.287 -0.159 0.000 0.956 22 K CB 0.123 32.544 32.500 -0.132 0.000 0.735 22 K HN 0.316 nan 8.250 nan 0.000 0.451 23 N N 0.562 119.062 118.700 -0.333 0.000 2.197 23 N HA 0.010 4.751 4.740 0.001 0.000 0.228 23 N C -0.153 175.155 175.510 -0.337 0.000 1.212 23 N CA 0.260 53.102 53.050 -0.346 0.000 0.883 23 N CB 1.431 39.645 38.487 -0.456 0.000 1.107 23 N HN 0.202 nan 8.380 nan 0.000 0.519 24 T N -2.788 111.585 114.554 -0.302 0.000 2.812 24 T HA 0.298 4.649 4.350 0.001 0.000 0.294 24 T C 0.019 174.655 174.700 -0.107 0.000 1.159 24 T CA -0.503 61.469 62.100 -0.213 0.000 1.008 24 T CB 2.187 70.867 68.868 -0.313 0.000 1.289 24 T HN -0.299 nan 8.240 nan 0.000 0.514 25 Q N 0.453 120.228 119.800 -0.042 0.000 2.220 25 Q HA 0.259 4.600 4.340 0.001 0.000 0.205 25 Q C -0.571 175.437 176.000 0.014 0.000 0.865 25 Q CA -0.022 55.775 55.803 -0.011 0.000 0.960 25 Q CB 0.210 28.951 28.738 0.005 0.000 1.097 25 Q HN 0.620 nan 8.270 nan 0.000 0.493 26 D N 1.730 122.144 120.400 0.024 0.000 2.329 26 D HA 0.164 4.805 4.640 0.001 0.000 0.246 26 D C 0.581 176.902 176.300 0.036 0.000 1.111 26 D CA 0.204 54.237 54.000 0.054 0.000 0.941 26 D CB 1.338 42.210 40.800 0.119 0.000 1.169 26 D HN 0.047 nan 8.370 nan 0.000 0.441 27 T N -2.467 112.113 114.554 0.044 0.000 2.936 27 T HA 0.690 5.041 4.350 0.001 0.000 0.282 27 T C -0.123 174.597 174.700 0.034 0.000 1.003 27 T CA -0.761 61.366 62.100 0.045 0.000 1.005 27 T CB 1.272 70.170 68.868 0.051 0.000 1.097 27 T HN 0.086 nan 8.240 nan 0.000 0.532 28 V N 0.842 120.776 119.914 0.033 0.000 2.808 28 V HA 0.649 4.769 4.120 0.001 0.000 0.308 28 V C -0.857 175.150 176.094 -0.145 0.000 1.099 28 V CA -0.945 61.350 62.300 -0.009 0.000 0.920 28 V CB 1.978 33.860 31.823 0.098 0.000 1.014 28 V HN 0.893 nan 8.190 nan 0.000 0.425 29 V N 5.289 125.041 119.914 -0.270 0.000 2.376 29 V HA 0.495 4.615 4.120 0.001 0.000 0.287 29 V C -0.207 175.650 176.094 -0.396 0.000 1.015 29 V CA -0.316 61.666 62.300 -0.530 0.000 0.834 29 V CB 1.279 32.540 31.823 -0.937 0.000 1.001 29 V HN 0.988 nan 8.190 nan 0.000 0.428 30 N N 6.667 125.175 118.700 -0.321 0.000 2.414 30 N HA 0.449 5.189 4.740 0.001 0.000 0.256 30 N C -0.823 174.597 175.510 -0.151 0.000 1.029 30 N CA -0.596 52.402 53.050 -0.087 0.000 0.948 30 N CB 0.861 39.490 38.487 0.237 0.000 1.102 30 N HN 0.684 nan 8.380 nan 0.000 0.496 31 I N 2.802 123.285 120.570 -0.145 0.000 2.330 31 I HA 0.267 4.437 4.170 0.001 0.000 0.289 31 I C -0.521 175.585 176.117 -0.019 0.000 1.001 31 I CA -0.494 60.703 61.300 -0.172 0.000 1.193 31 I CB 1.322 39.230 38.000 -0.154 0.000 1.345 31 I HN 0.480 nan 8.210 nan 0.000 0.461 32 D N 5.632 126.058 120.400 0.044 0.000 2.947 32 D HA 0.098 4.739 4.640 0.001 0.000 0.224 32 D C 0.042 176.488 176.300 0.243 0.000 1.230 32 D CA -0.482 53.623 54.000 0.176 0.000 0.871 32 D CB 2.600 43.586 40.800 0.310 0.000 1.671 32 D HN 0.472 nan 8.370 nan 0.000 0.507 33 K N 2.927 123.428 120.400 0.169 0.000 2.366 33 K HA 0.124 4.444 4.320 0.001 0.000 0.198 33 K C 0.455 177.224 176.600 0.283 0.000 1.044 33 K CA 0.265 56.676 56.287 0.206 0.000 0.973 33 K CB -0.014 32.531 32.500 0.074 0.000 0.767 33 K HN 0.577 nan 8.250 nan 0.000 0.475 34 L N 2.380 123.696 121.223 0.155 0.000 3.664 34 L HA -0.228 4.112 4.340 0.001 0.000 0.560 34 L C 0.410 177.289 176.870 0.015 0.000 1.285 34 L CA 0.276 55.144 54.840 0.046 0.000 0.864 34 L CB -2.522 39.517 42.059 -0.032 0.000 1.512 34 L HN 0.446 nan 8.230 nan 0.000 0.853 35 T N -2.763 111.747 114.554 -0.073 0.000 2.833 35 T HA 0.254 4.605 4.350 0.001 0.000 0.312 35 T C 1.283 175.873 174.700 -0.182 0.000 1.085 35 T CA 0.364 62.404 62.100 -0.100 0.000 0.955 35 T CB 0.256 69.008 68.868 -0.193 0.000 1.353 35 T HN 0.396 nan 8.240 nan 0.000 0.544 36 Y N -0.233 119.978 120.300 -0.148 0.000 2.315 36 Y HA 0.131 4.681 4.550 0.001 0.000 0.288 36 Y C 2.397 178.036 175.900 -0.435 0.000 1.154 36 Y CA 0.743 58.708 58.100 -0.226 0.000 1.229 36 Y CB -1.186 37.126 38.460 -0.247 0.000 0.980 36 Y HN 0.574 nan 8.280 nan 0.000 0.540 37 A N 1.012 122.983 122.820 -1.415 0.000 2.178 37 A HA 0.342 4.662 4.320 0.001 0.000 0.211 37 A C 1.597 178.945 177.584 -0.393 0.000 1.157 37 A CA 0.410 51.801 52.037 -1.078 0.000 0.780 37 A CB -0.895 17.409 19.000 -1.161 0.000 0.828 37 A HN 0.521 nan 8.150 nan 0.000 0.476 38 G N 0.283 108.913 108.800 -0.284 0.000 2.319 38 G HA2 0.445 4.405 3.960 0.001 0.000 0.308 38 G HA3 0.445 4.405 3.960 0.001 0.000 0.308 38 G C -0.851 174.007 174.900 -0.070 0.000 1.117 38 G CA -0.381 44.650 45.100 -0.115 0.000 0.903 38 G HN 0.135 nan 8.290 nan 0.000 0.436 39 N N 2.712 121.407 118.700 -0.009 0.000 2.480 39 N HA 0.166 4.907 4.740 0.001 0.000 0.289 39 N C 1.227 176.725 175.510 -0.020 0.000 1.073 39 N CA -0.646 52.405 53.050 0.002 0.000 0.885 39 N CB 2.002 40.538 38.487 0.081 0.000 1.421 39 N HN 0.264 nan 8.380 nan 0.000 0.503 40 L N 2.291 123.438 121.223 -0.127 0.000 2.265 40 L HA -0.084 4.257 4.340 0.001 0.000 0.215 40 L C 1.519 178.348 176.870 -0.068 0.000 1.117 40 L CA 1.063 55.783 54.840 -0.200 0.000 0.782 40 L CB -0.007 41.871 42.059 -0.301 0.000 0.914 40 L HN 0.574 nan 8.230 nan 0.000 0.441 41 E N -0.404 119.827 120.200 0.051 0.000 2.338 41 E HA -0.128 4.222 4.350 0.001 0.000 0.197 41 E C 2.054 178.846 176.600 0.320 0.000 1.007 41 E CA 0.872 57.380 56.400 0.181 0.000 0.849 41 E CB 0.026 29.856 29.700 0.218 0.000 0.774 41 E HN 0.345 nan 8.360 nan 0.000 0.506 42 S N 0.379 116.251 115.700 0.286 0.000 2.522 42 S HA 0.055 4.526 4.470 0.001 0.000 0.227 42 S C 1.360 175.740 174.600 -0.366 0.000 0.986 42 S CA 0.529 58.738 58.200 0.015 0.000 0.929 42 S CB 0.192 63.434 63.200 0.070 0.000 0.769 42 S HN 0.206 nan 8.310 nan 0.000 0.529 43 L N 0.452 121.547 121.223 -0.213 0.000 2.857 43 L HA 0.279 4.619 4.340 0.001 0.000 0.249 43 L C 1.533 178.260 176.870 -0.237 0.000 1.172 43 L CA -0.044 54.613 54.840 -0.305 0.000 0.980 43 L CB 0.111 41.960 42.059 -0.351 0.000 1.299 43 L HN 0.103 nan 8.230 nan 0.000 0.535 44 S N 0.362 115.996 115.700 -0.111 0.000 2.387 44 S HA -0.195 4.276 4.470 0.001 0.000 0.230 44 S C 1.297 175.852 174.600 -0.076 0.000 1.035 44 S CA 1.627 59.793 58.200 -0.057 0.000 1.014 44 S CB -0.128 63.092 63.200 0.032 0.000 0.836 44 S HN 0.483 nan 8.310 nan 0.000 0.466 45 D N 0.950 121.297 120.400 -0.089 0.000 2.263 45 D HA -0.068 4.573 4.640 0.001 0.000 0.208 45 D C 1.282 177.507 176.300 -0.124 0.000 0.971 45 D CA 0.845 54.796 54.000 -0.083 0.000 0.867 45 D CB -0.114 40.642 40.800 -0.074 0.000 0.929 45 D HN 0.651 nan 8.370 nan 0.000 0.492 46 I N -4.459 115.987 120.570 -0.207 0.000 4.442 46 I HA 0.262 4.432 4.170 0.001 0.000 0.331 46 I C 1.235 177.176 176.117 -0.293 0.000 1.364 46 I CA -0.207 60.949 61.300 -0.241 0.000 1.207 46 I CB 0.184 38.000 38.000 -0.308 0.000 1.298 46 I HN -0.345 nan 8.210 nan 0.000 0.463 47 S N 1.488 117.026 115.700 -0.269 0.000 2.465 47 S HA -0.090 4.381 4.470 0.001 0.000 0.241 47 S C 1.576 176.229 174.600 0.089 0.000 1.000 47 S CA 1.591 59.717 58.200 -0.123 0.000 0.964 47 S CB -0.268 62.895 63.200 -0.063 0.000 0.763 47 S HN 0.532 nan 8.310 nan 0.000 0.512 48 E N 0.921 121.141 120.200 0.032 0.000 2.452 48 E HA 0.177 4.527 4.350 0.001 0.000 0.197 48 E C 0.712 177.356 176.600 0.074 0.000 1.022 48 E CA -0.038 56.399 56.400 0.061 0.000 0.890 48 E CB -0.078 29.638 29.700 0.027 0.000 0.918 48 E HN 0.303 nan 8.360 nan 0.000 0.496 49 S N 2.756 118.499 115.700 0.071 0.000 2.552 49 S HA -0.043 4.428 4.470 0.001 0.000 0.289 49 S C 1.314 175.981 174.600 0.111 0.000 1.304 49 S CA -0.208 58.036 58.200 0.073 0.000 1.063 49 S CB 0.363 63.597 63.200 0.056 0.000 0.848 49 S HN 0.276 nan 8.310 nan 0.000 0.499 50 N N 5.013 123.757 118.700 0.073 0.000 2.512 50 N HA -0.076 4.665 4.740 0.001 0.000 0.183 50 N C 0.930 176.485 175.510 0.075 0.000 1.073 50 N CA 0.577 53.667 53.050 0.067 0.000 0.911 50 N CB -0.156 38.357 38.487 0.043 0.000 0.964 50 N HN 0.623 nan 8.380 nan 0.000 0.447 51 R N -1.065 119.486 120.500 0.086 0.000 2.317 51 R HA 0.096 4.436 4.340 0.001 0.000 0.208 51 R C -0.594 175.787 176.300 0.135 0.000 0.914 51 R CA -0.101 56.050 56.100 0.086 0.000 1.060 51 R CB 0.067 30.403 30.300 0.059 0.000 1.015 51 R HN 0.248 nan 8.270 nan 0.000 0.498 52 Y N 0.421 120.731 120.300 0.016 0.000 2.425 52 Y HA 0.416 4.967 4.550 0.001 0.000 0.344 52 Y C -1.221 174.706 175.900 0.045 0.000 0.969 52 Y CA -1.199 56.908 58.100 0.012 0.000 1.052 52 Y CB 1.381 39.838 38.460 -0.006 0.000 1.215 52 Y HN -0.172 nan 8.280 nan 0.000 0.451 53 N N 5.208 123.432 118.700 -0.794 0.000 2.287 53 N HA 0.271 5.012 4.740 0.001 0.000 0.289 53 N C -2.177 172.862 175.510 -0.785 0.000 1.066 53 N CA -0.439 52.276 53.050 -0.559 0.000 0.841 53 N CB 2.340 40.748 38.487 -0.132 0.000 1.599 53 N HN 0.582 nan 8.380 nan 0.000 0.476 54 F N 1.505 121.114 119.950 -0.568 0.000 2.469 54 F HA 0.429 4.956 4.527 0.001 0.000 0.332 54 F C -0.463 175.236 175.800 -0.169 0.000 1.103 54 F CA -0.485 57.304 58.000 -0.352 0.000 0.979 54 F CB 1.134 40.066 39.000 -0.113 0.000 1.137 54 F HN 0.184 nan 8.300 nan 0.000 0.463 55 E N 4.604 124.138 120.200 -1.110 0.000 2.216 55 E HA 0.085 4.436 4.350 0.001 0.000 0.260 55 E C -1.221 174.734 176.600 -1.075 0.000 0.880 55 E CA -0.448 55.454 56.400 -0.830 0.000 0.765 55 E CB 1.213 30.635 29.700 -0.462 0.000 1.174 55 E HN 0.775 nan 8.360 nan 0.000 0.417 56 H N 2.138 120.667 119.070 -0.902 0.000 3.067 56 H HA 0.484 5.041 4.556 0.001 0.000 0.265 56 H C -0.938 174.256 175.328 -0.223 0.000 1.234 56 H CA -0.265 55.511 56.048 -0.452 0.000 1.452 56 H CB 0.259 29.976 29.762 -0.075 0.000 1.527 56 H HN 0.558 nan 8.280 nan 0.000 0.486 57 A N 4.482 127.233 122.820 -0.114 0.000 2.609 57 A HA 0.220 4.541 4.320 0.001 0.000 0.291 57 A C -1.446 176.101 177.584 -0.061 0.000 1.096 57 A CA -0.972 50.983 52.037 -0.137 0.000 0.684 57 A CB 1.797 20.722 19.000 -0.126 0.000 1.282 57 A HN 0.684 nan 8.150 nan 0.000 0.412 58 D N 0.892 121.255 120.400 -0.060 0.000 2.193 58 D HA 0.368 5.008 4.640 0.001 0.000 0.244 58 D C 1.476 177.770 176.300 -0.010 0.000 1.064 58 D CA -0.369 53.617 54.000 -0.023 0.000 0.845 58 D CB 1.027 41.810 40.800 -0.028 0.000 1.148 58 D HN 0.546 nan 8.370 nan 0.000 0.464 59 I N 0.376 120.954 120.570 0.012 0.000 2.700 59 I HA -0.161 4.010 4.170 0.001 0.000 0.261 59 I C 1.508 177.624 176.117 -0.001 0.000 1.219 59 I CA 0.472 61.782 61.300 0.016 0.000 1.463 59 I CB -0.398 37.631 38.000 0.048 0.000 1.092 59 I HN 0.175 nan 8.210 nan 0.000 0.452 60 C N 1.056 120.359 119.300 0.005 0.000 2.481 60 C HA 0.028 4.489 4.460 0.001 0.000 0.275 60 C C 1.374 176.362 174.990 -0.003 0.000 1.419 60 C CA 0.170 59.192 59.018 0.007 0.000 1.773 60 C CB -1.413 26.340 27.740 0.021 0.000 1.862 60 C HN 0.502 nan 8.230 nan 0.000 0.530 61 D N 0.808 121.200 120.400 -0.013 0.000 2.551 61 D HA 0.093 4.734 4.640 0.001 0.000 0.223 61 D C 1.192 177.480 176.300 -0.021 0.000 1.144 61 D CA 0.336 54.325 54.000 -0.018 0.000 1.025 61 D CB 0.412 41.194 40.800 -0.030 0.000 1.085 61 D HN 0.206 nan 8.370 nan 0.000 0.506 62 S N 1.537 117.221 115.700 -0.026 0.000 2.365 62 S HA -0.259 4.212 4.470 0.001 0.000 0.225 62 S C 2.034 176.615 174.600 -0.031 0.000 1.039 62 S CA 1.381 59.555 58.200 -0.043 0.000 1.033 62 S CB -0.070 63.099 63.200 -0.052 0.000 0.887 62 S HN 0.666 nan 8.310 nan 0.000 0.447 63 A N 1.224 124.032 122.820 -0.020 0.000 1.908 63 A HA -0.189 4.132 4.320 0.001 0.000 0.218 63 A C 2.097 179.679 177.584 -0.004 0.000 1.181 63 A CA 2.052 54.082 52.037 -0.012 0.000 0.627 63 A CB -0.646 18.349 19.000 -0.009 0.000 0.818 63 A HN 0.473 nan 8.150 nan 0.000 0.445 64 E N -0.053 120.142 120.200 -0.007 0.000 2.072 64 E HA -0.098 4.252 4.350 0.001 0.000 0.190 64 E C 1.753 178.365 176.600 0.021 0.000 0.982 64 E CA 1.019 57.416 56.400 -0.004 0.000 0.803 64 E CB -0.233 29.451 29.700 -0.027 0.000 0.755 64 E HN 0.462 nan 8.360 nan 0.000 0.453 65 I N 0.877 121.464 120.570 0.027 0.000 2.286 65 I HA -0.205 3.966 4.170 0.001 0.000 0.248 65 I C 2.041 178.256 176.117 0.164 0.000 1.115 65 I CA 1.417 62.774 61.300 0.094 0.000 1.392 65 I CB -1.556 36.488 38.000 0.073 0.000 1.065 65 I HN 0.172 nan 8.210 nan 0.000 0.418 66 T N 0.577 115.163 114.554 0.053 0.000 2.708 66 T HA -0.210 4.140 4.350 0.001 0.000 0.266 66 T C 2.095 176.859 174.700 0.107 0.000 1.037 66 T CA 1.369 63.491 62.100 0.036 0.000 1.146 66 T CB -0.261 68.600 68.868 -0.012 0.000 0.865 66 T HN 0.273 nan 8.240 nan 0.000 0.435 67 R N 0.445 120.991 120.500 0.076 0.000 2.105 67 R HA -0.027 4.314 4.340 0.001 0.000 0.239 67 R C 2.357 178.722 176.300 0.108 0.000 1.135 67 R CA 1.223 57.366 56.100 0.073 0.000 0.967 67 R CB -0.387 29.937 30.300 0.040 0.000 0.861 67 R HN 0.420 nan 8.270 nan 0.000 0.442 68 I N -0.155 120.494 120.570 0.132 0.000 2.252 68 I HA -0.251 3.920 4.170 0.001 0.000 0.245 68 I C 1.820 178.036 176.117 0.165 0.000 1.102 68 I CA 1.058 62.454 61.300 0.160 0.000 1.385 68 I CB -0.284 37.738 38.000 0.036 0.000 1.064 68 I HN 0.101 nan 8.210 nan 0.000 0.414 69 F N 1.389 121.311 119.950 -0.046 0.000 2.126 69 F HA -0.222 4.306 4.527 0.001 0.000 0.299 69 F C 2.642 178.389 175.800 -0.089 0.000 1.096 69 F CA 1.476 59.359 58.000 -0.195 0.000 1.255 69 F CB -0.313 38.473 39.000 -0.357 0.000 0.997 69 F HN 0.035 nan 8.300 nan 0.000 0.479 70 E N -0.187 120.140 120.200 0.212 0.000 2.106 70 E HA -0.232 4.118 4.350 0.001 0.000 0.192 70 E C 2.140 178.802 176.600 0.103 0.000 0.984 70 E CA 0.904 57.416 56.400 0.187 0.000 0.806 70 E CB -0.550 29.232 29.700 0.136 0.000 0.750 70 E HN 0.546 nan 8.360 nan 0.000 0.458 71 Q N -0.484 119.348 119.800 0.054 0.000 2.049 71 Q HA -0.139 4.201 4.340 0.001 0.000 0.198 71 Q C 1.492 177.367 176.000 -0.208 0.000 0.971 71 Q CA 1.188 56.926 55.803 -0.107 0.000 0.833 71 Q CB 0.014 28.631 28.738 -0.202 0.000 0.896 71 Q HN 0.304 nan 8.270 nan 0.000 0.434 72 Y N 0.405 120.673 120.300 -0.053 0.000 2.517 72 Y HA 0.088 4.639 4.550 0.001 0.000 0.281 72 Y C 0.237 176.122 175.900 -0.025 0.000 1.125 72 Y CA 0.170 58.230 58.100 -0.068 0.000 1.283 72 Y CB 0.509 38.885 38.460 -0.140 0.000 1.042 72 Y HN 0.077 nan 8.280 nan 0.000 0.547 73 Q N 0.371 120.259 119.800 0.148 0.000 2.447 73 Q HA -0.180 4.160 4.340 0.001 0.000 0.348 73 Q C -2.567 173.578 176.000 0.241 0.000 1.421 73 Q CA 0.412 56.366 55.803 0.252 0.000 0.978 73 Q CB -1.629 27.241 28.738 0.219 0.000 1.191 73 Q HN 0.345 nan 8.270 nan 0.000 0.371 74 P HA 0.015 nan 4.420 nan 0.000 0.269 74 P C 0.264 177.794 177.300 0.383 0.000 1.209 74 P CA 0.021 63.195 63.100 0.122 0.000 0.776 74 P CB 0.736 32.360 31.700 -0.127 0.000 0.876 75 D N 0.230 120.800 120.400 0.284 0.000 2.327 75 D HA 0.211 4.851 4.640 0.001 0.000 0.205 75 D C 0.666 177.109 176.300 0.239 0.000 0.989 75 D CA 0.704 54.907 54.000 0.338 0.000 0.873 75 D CB 0.737 41.648 40.800 0.185 0.000 0.955 75 D HN 0.483 nan 8.370 nan 0.000 0.515 76 A N 0.070 122.925 122.820 0.058 0.000 2.609 76 A HA 0.582 4.903 4.320 0.001 0.000 0.291 76 A C -1.383 176.084 177.584 -0.196 0.000 1.096 76 A CA -0.517 51.377 52.037 -0.238 0.000 0.684 76 A CB 1.772 20.661 19.000 -0.185 0.000 1.282 76 A HN -0.105 nan 8.150 nan 0.000 0.412 77 V N 1.021 120.745 119.914 -0.317 0.000 2.656 77 V HA 0.625 4.746 4.120 0.001 0.000 0.307 77 V C -0.515 175.354 176.094 -0.376 0.000 1.051 77 V CA -0.200 61.910 62.300 -0.317 0.000 0.893 77 V CB 1.789 33.406 31.823 -0.344 0.000 0.999 77 V HN 0.863 nan 8.190 nan 0.000 0.426 78 M N 4.154 123.561 119.600 -0.321 0.000 2.053 78 M HA 0.384 4.864 4.480 0.001 0.000 0.297 78 M C -1.157 174.973 176.300 -0.283 0.000 0.921 78 M CA -0.562 54.534 55.300 -0.339 0.000 0.918 78 M CB 1.260 33.687 32.600 -0.289 0.000 1.499 78 M HN 0.777 nan 8.290 nan 0.000 0.422 79 H N 3.987 122.805 119.070 -0.421 0.000 2.741 79 H HA 0.408 4.964 4.556 0.001 0.000 0.282 79 H C -0.501 174.687 175.328 -0.233 0.000 1.122 79 H CA -0.161 55.729 56.048 -0.264 0.000 1.293 79 H CB 0.547 30.221 29.762 -0.148 0.000 1.415 79 H HN 0.691 nan 8.280 nan 0.000 0.472 80 L N 3.684 124.689 121.223 -0.364 0.000 2.781 80 L HA 0.425 4.765 4.340 0.001 0.000 0.245 80 L C 1.136 177.807 176.870 -0.332 0.000 1.118 80 L CA 0.340 54.950 54.840 -0.383 0.000 0.918 80 L CB 0.068 41.959 42.059 -0.280 0.000 1.246 80 L HN 0.615 nan 8.230 nan 0.000 0.526 81 A N 0.919 123.579 122.820 -0.267 0.000 2.548 81 A HA 0.578 4.899 4.320 0.001 0.000 0.247 81 A C 0.418 177.911 177.584 -0.151 0.000 1.067 81 A CA 0.866 52.828 52.037 -0.125 0.000 0.757 81 A CB -0.322 18.703 19.000 0.041 0.000 0.996 81 A HN 0.352 nan 8.150 nan 0.000 0.504 82 A N 2.508 125.265 122.820 -0.106 0.000 2.522 82 A HA 0.593 4.914 4.320 0.001 0.000 0.291 82 A C -1.047 176.464 177.584 -0.120 0.000 1.039 82 A CA -0.752 51.238 52.037 -0.077 0.000 0.643 82 A CB 0.521 19.499 19.000 -0.036 0.000 1.310 82 A HN 0.671 nan 8.150 nan 0.000 0.436 83 E N 1.154 121.234 120.200 -0.200 0.000 2.200 83 E HA 0.410 4.760 4.350 0.001 0.000 0.283 83 E C 0.604 177.143 176.600 -0.101 0.000 1.015 83 E CA 0.495 56.632 56.400 -0.437 0.000 0.819 83 E CB 1.440 30.360 29.700 -1.300 0.000 1.081 83 E HN 0.762 nan 8.360 nan 0.000 0.397 84 S N 2.119 117.812 115.700 -0.011 0.000 2.559 84 S HA 0.031 4.501 4.470 0.001 0.000 0.226 84 S C 0.323 174.785 174.600 -0.230 0.000 1.000 84 S CA -0.201 57.952 58.200 -0.078 0.000 0.948 84 S CB 0.062 63.269 63.200 0.013 0.000 0.870 84 S HN 0.408 nan 8.310 nan 0.000 0.497 85 H N 1.742 120.811 119.070 -0.001 0.000 2.597 85 H HA 0.561 5.118 4.556 0.001 0.000 0.303 85 H C 1.097 176.391 175.328 -0.056 0.000 1.057 85 H CA -0.795 55.237 56.048 -0.027 0.000 1.261 85 H CB 1.051 30.818 29.762 0.009 0.000 1.397 85 H HN -0.055 nan 8.280 nan 0.000 0.461 86 V N 4.022 123.860 119.914 -0.127 0.000 2.282 86 V HA -0.297 3.824 4.120 0.001 0.000 0.249 86 V C 1.671 177.580 176.094 -0.308 0.000 1.057 86 V CA 2.298 64.504 62.300 -0.158 0.000 1.032 86 V CB -0.125 31.719 31.823 0.035 0.000 0.645 86 V HN 0.761 nan 8.190 nan 0.000 0.447 87 D N -0.406 119.666 120.400 -0.546 0.000 2.144 87 D HA -0.147 4.494 4.640 0.001 0.000 0.199 87 D C 2.399 178.621 176.300 -0.130 0.000 0.984 87 D CA 1.160 54.968 54.000 -0.320 0.000 0.834 87 D CB -0.235 40.457 40.800 -0.179 0.000 0.955 87 D HN 0.431 nan 8.370 nan 0.000 0.465 88 R N 0.596 120.890 120.500 -0.343 0.000 2.115 88 R HA -0.053 4.287 4.340 0.001 0.000 0.226 88 R C 2.435 178.668 176.300 -0.112 0.000 1.100 88 R CA 1.166 57.151 56.100 -0.192 0.000 0.980 88 R CB -0.160 30.023 30.300 -0.195 0.000 0.875 88 R HN 0.166 nan 8.270 nan 0.000 0.445 89 S N 0.579 115.956 115.700 -0.538 0.000 2.447 89 S HA -0.056 4.415 4.470 0.001 0.000 0.233 89 S C 1.941 176.311 174.600 -0.383 0.000 1.006 89 S CA 0.698 58.297 58.200 -1.002 0.000 0.957 89 S CB -0.242 62.016 63.200 -1.569 0.000 0.773 89 S HN 0.216 nan 8.310 nan 0.000 0.507 90 I N 2.320 122.752 120.570 -0.230 0.000 2.353 90 I HA -0.109 4.062 4.170 0.001 0.000 0.248 90 I C 2.830 178.908 176.117 -0.064 0.000 1.119 90 I CA 1.611 62.834 61.300 -0.128 0.000 1.417 90 I CB -0.570 37.362 38.000 -0.114 0.000 1.078 90 I HN 0.561 nan 8.210 nan 0.000 0.421 91 T N -2.768 111.777 114.554 -0.015 0.000 3.037 91 T HA 0.176 4.527 4.350 0.001 0.000 0.251 91 T C 1.132 175.865 174.700 0.055 0.000 1.079 91 T CA 0.443 62.561 62.100 0.030 0.000 1.067 91 T CB 0.282 69.198 68.868 0.080 0.000 0.948 91 T HN 0.316 nan 8.240 nan 0.000 0.496 92 G N 2.772 111.612 108.800 0.067 0.000 4.370 92 G HA2 0.471 4.431 3.960 0.001 0.000 0.295 92 G HA3 0.471 4.431 3.960 0.001 0.000 0.295 92 G C -1.620 173.384 174.900 0.174 0.000 1.312 92 G CA -1.045 44.126 45.100 0.118 0.000 0.845 92 G HN 0.093 nan 8.290 nan 0.000 0.531 93 P HA -0.088 nan 4.420 nan 0.000 0.221 93 P C 2.048 179.498 177.300 0.249 0.000 1.150 93 P CA 1.152 64.321 63.100 0.115 0.000 0.800 93 P CB 0.497 32.208 31.700 0.018 0.000 0.787 94 A N 1.421 124.349 122.820 0.179 0.000 1.903 94 A HA -0.195 4.126 4.320 0.001 0.000 0.219 94 A C 2.567 180.252 177.584 0.168 0.000 1.191 94 A CA 2.679 54.805 52.037 0.147 0.000 0.638 94 A CB -1.671 17.390 19.000 0.101 0.000 0.823 94 A HN 0.260 nan 8.150 nan 0.000 0.451 95 A N -1.533 121.399 122.820 0.187 0.000 1.978 95 A HA -0.010 4.311 4.320 0.001 0.000 0.220 95 A C 1.910 179.496 177.584 0.003 0.000 1.170 95 A CA 1.661 53.738 52.037 0.068 0.000 0.636 95 A CB -0.716 18.281 19.000 -0.005 0.000 0.810 95 A HN 0.492 nan 8.150 nan 0.000 0.448 96 F N -0.157 119.838 119.950 0.075 0.000 2.163 96 F HA -0.044 4.484 4.527 0.001 0.000 0.297 96 F C 2.176 178.019 175.800 0.072 0.000 1.094 96 F CA 0.583 58.639 58.000 0.094 0.000 1.290 96 F CB -0.345 38.725 39.000 0.118 0.000 1.017 96 F HN 0.090 nan 8.300 nan 0.000 0.483 97 I N 0.522 121.238 120.570 0.243 0.000 2.179 97 I HA -0.237 3.933 4.170 0.001 0.000 0.242 97 I C 2.170 178.347 176.117 0.101 0.000 1.088 97 I CA 1.541 62.926 61.300 0.142 0.000 1.357 97 I CB -1.375 36.690 38.000 0.108 0.000 1.051 97 I HN 0.269 nan 8.210 nan 0.000 0.409 98 E N 0.278 120.531 120.200 0.088 0.000 2.017 98 E HA -0.180 4.170 4.350 0.001 0.000 0.193 98 E C 2.148 178.781 176.600 0.055 0.000 0.997 98 E CA 1.995 58.433 56.400 0.062 0.000 0.804 98 E CB -0.247 29.483 29.700 0.050 0.000 0.757 98 E HN 0.416 nan 8.360 nan 0.000 0.448 99 T N 1.057 115.631 114.554 0.033 0.000 2.809 99 T HA -0.041 4.309 4.350 0.001 0.000 0.260 99 T C 1.600 176.343 174.700 0.071 0.000 1.039 99 T CA 1.020 63.136 62.100 0.028 0.000 1.141 99 T CB -0.145 68.699 68.868 -0.039 0.000 0.869 99 T HN 0.045 nan 8.240 nan 0.000 0.437 100 N N 0.951 119.697 118.700 0.076 0.000 2.216 100 N HA 0.129 4.870 4.740 0.001 0.000 0.183 100 N C 1.777 177.361 175.510 0.124 0.000 1.017 100 N CA 0.838 53.958 53.050 0.116 0.000 0.861 100 N CB -0.141 38.423 38.487 0.129 0.000 0.986 100 N HN 0.403 nan 8.380 nan 0.000 0.428 101 I N -0.497 120.132 120.570 0.098 0.000 2.522 101 I HA -0.040 4.130 4.170 0.001 0.000 0.240 101 I C 1.866 178.030 176.117 0.077 0.000 1.078 101 I CA 0.415 61.759 61.300 0.075 0.000 1.422 101 I CB -0.429 37.608 38.000 0.061 0.000 1.188 101 I HN -0.170 nan 8.210 nan 0.000 0.442 102 V N 1.631 121.593 119.914 0.080 0.000 2.407 102 V HA -0.169 3.951 4.120 0.001 0.000 0.248 102 V C 2.574 178.747 176.094 0.131 0.000 1.055 102 V CA 2.139 64.505 62.300 0.111 0.000 1.049 102 V CB -1.447 30.426 31.823 0.084 0.000 0.662 102 V HN 0.605 nan 8.190 nan 0.000 0.455 103 G N -0.458 108.396 108.800 0.090 0.000 2.402 103 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 103 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 103 G C 1.694 176.607 174.900 0.021 0.000 1.162 103 G CA 1.412 46.551 45.100 0.065 0.000 0.777 103 G HN 0.458 nan 8.290 nan 0.000 0.539 104 T N -0.063 114.527 114.554 0.059 0.000 2.777 104 T HA -0.147 4.203 4.350 0.001 0.000 0.266 104 T C 1.942 176.510 174.700 -0.220 0.000 1.040 104 T CA 1.302 63.382 62.100 -0.034 0.000 1.141 104 T CB -0.308 68.610 68.868 0.083 0.000 0.868 104 T HN 0.398 nan 8.240 nan 0.000 0.444 105 Y N 2.367 122.505 120.300 -0.270 0.000 2.145 105 Y HA -0.065 4.486 4.550 0.001 0.000 0.286 105 Y C 2.497 178.215 175.900 -0.303 0.000 1.145 105 Y CA 0.997 58.857 58.100 -0.400 0.000 1.148 105 Y CB -0.903 37.413 38.460 -0.241 0.000 0.981 105 Y HN 0.157 nan 8.280 nan 0.000 0.507 106 A N 0.418 123.001 122.820 -0.394 0.000 1.908 106 A HA -0.201 4.119 4.320 0.001 0.000 0.218 106 A C 2.231 179.590 177.584 -0.374 0.000 1.181 106 A CA 1.903 53.694 52.037 -0.410 0.000 0.627 106 A CB -1.284 17.644 19.000 -0.120 0.000 0.818 106 A HN 0.582 nan 8.150 nan 0.000 0.445 107 L N -0.419 120.633 121.223 -0.285 0.000 2.056 107 L HA -0.039 4.301 4.340 0.001 0.000 0.207 107 L C 2.263 178.975 176.870 -0.263 0.000 1.078 107 L CA 1.513 56.233 54.840 -0.201 0.000 0.749 107 L CB -0.471 41.491 42.059 -0.161 0.000 0.901 107 L HN 0.394 nan 8.230 nan 0.000 0.433 108 L N -0.683 120.251 121.223 -0.482 0.000 2.079 108 L HA -0.186 4.154 4.340 0.001 0.000 0.210 108 L C 2.628 179.230 176.870 -0.447 0.000 1.081 108 L CA 1.121 55.545 54.840 -0.693 0.000 0.752 108 L CB -0.592 40.733 42.059 -1.225 0.000 0.896 108 L HN 0.313 nan 8.230 nan 0.000 0.433 109 E N -0.362 119.560 120.200 -0.464 0.000 2.106 109 E HA -0.140 4.211 4.350 0.001 0.000 0.192 109 E C 2.338 178.791 176.600 -0.244 0.000 0.984 109 E CA 0.989 57.228 56.400 -0.269 0.000 0.806 109 E CB -0.137 29.327 29.700 -0.392 0.000 0.750 109 E HN 0.296 nan 8.360 nan 0.000 0.458 110 V N 1.441 121.162 119.914 -0.321 0.000 2.358 110 V HA -0.221 3.900 4.120 0.001 0.000 0.246 110 V C 2.429 178.224 176.094 -0.498 0.000 1.047 110 V CA 1.748 63.811 62.300 -0.394 0.000 1.035 110 V CB -0.768 30.765 31.823 -0.483 0.000 0.658 110 V HN 0.230 nan 8.190 nan 0.000 0.452 111 A N -0.020 122.529 122.820 -0.452 0.000 1.933 111 A HA -0.239 4.082 4.320 0.001 0.000 0.218 111 A C 2.404 180.015 177.584 0.044 0.000 1.175 111 A CA 1.975 53.896 52.037 -0.194 0.000 0.628 111 A CB -0.545 18.602 19.000 0.245 0.000 0.814 111 A HN 0.490 nan 8.150 nan 0.000 0.444 112 R N 0.084 120.590 120.500 0.010 0.000 2.070 112 R HA -0.154 4.187 4.340 0.001 0.000 0.233 112 R C 2.051 178.424 176.300 0.121 0.000 1.137 112 R CA 1.932 58.108 56.100 0.126 0.000 0.945 112 R CB -0.283 30.032 30.300 0.025 0.000 0.845 112 R HN 0.509 nan 8.270 nan 0.000 0.430 113 K N -0.679 119.714 120.400 -0.012 0.000 2.097 113 K HA -0.219 4.102 4.320 0.001 0.000 0.206 113 K C 2.033 178.624 176.600 -0.015 0.000 1.049 113 K CA 1.694 57.959 56.287 -0.036 0.000 0.933 113 K CB -0.374 32.084 32.500 -0.069 0.000 0.717 113 K HN 0.270 nan 8.250 nan 0.000 0.442 114 Y N 0.209 120.427 120.300 -0.137 0.000 2.133 114 Y HA -0.267 4.283 4.550 0.001 0.000 0.287 114 Y C 2.217 178.045 175.900 -0.119 0.000 1.134 114 Y CA 1.484 59.511 58.100 -0.122 0.000 1.133 114 Y CB -0.555 37.818 38.460 -0.145 0.000 0.987 114 Y HN 0.213 nan 8.280 nan 0.000 0.502 115 W N 1.149 122.232 121.300 -0.363 0.000 2.338 115 W HA -0.187 4.473 4.660 0.001 0.000 0.304 115 W C 2.314 178.652 176.519 -0.302 0.000 1.212 115 W CA 2.448 59.496 57.345 -0.494 0.000 1.264 115 W CB -0.677 28.586 29.460 -0.328 0.000 1.142 115 W HN 0.038 nan 8.180 nan 0.000 0.512 116 S N 0.300 115.807 115.700 -0.322 0.000 2.399 116 S HA -0.107 4.363 4.470 0.001 0.000 0.231 116 S C 1.779 176.115 174.600 -0.440 0.000 1.022 116 S CA 1.279 59.167 58.200 -0.521 0.000 0.983 116 S CB -0.679 62.392 63.200 -0.215 0.000 0.803 116 S HN 0.382 nan 8.310 nan 0.000 0.480 117 A N 0.447 123.057 122.820 -0.350 0.000 2.307 117 A HA 0.395 4.716 4.320 0.001 0.000 0.218 117 A C 0.605 177.993 177.584 -0.326 0.000 1.228 117 A CA -0.125 51.740 52.037 -0.285 0.000 0.857 117 A CB -0.166 18.714 19.000 -0.200 0.000 0.897 117 A HN 0.355 nan 8.150 nan 0.000 0.495 118 L N -0.089 120.870 121.223 -0.439 0.000 2.436 118 L HA 0.398 4.739 4.340 0.001 0.000 0.265 118 L C 1.297 178.008 176.870 -0.266 0.000 1.168 118 L CA -0.526 54.086 54.840 -0.380 0.000 0.815 118 L CB 0.639 42.438 42.059 -0.435 0.000 1.109 118 L HN 0.341 nan 8.230 nan 0.000 0.462 119 G N 0.126 108.822 108.800 -0.174 0.000 2.636 119 G HA2 0.001 3.961 3.960 0.001 0.000 0.246 119 G HA3 0.001 3.961 3.960 0.001 0.000 0.246 119 G C 0.704 175.539 174.900 -0.107 0.000 1.216 119 G CA -0.239 44.789 45.100 -0.120 0.000 0.854 119 G HN 0.908 nan 8.290 nan 0.000 0.572 120 E N 0.138 120.288 120.200 -0.083 0.000 2.086 120 E HA -0.282 4.069 4.350 0.001 0.000 0.205 120 E C 1.935 178.525 176.600 -0.016 0.000 1.027 120 E CA 2.133 58.498 56.400 -0.058 0.000 0.830 120 E CB -0.065 29.612 29.700 -0.037 0.000 0.751 120 E HN 0.703 nan 8.360 nan 0.000 0.456 121 D N 0.370 120.769 120.400 -0.001 0.000 2.077 121 D HA -0.245 4.396 4.640 0.001 0.000 0.193 121 D C 1.979 178.317 176.300 0.063 0.000 0.989 121 D CA 1.222 55.241 54.000 0.032 0.000 0.831 121 D CB -0.627 40.190 40.800 0.028 0.000 0.979 121 D HN 0.160 nan 8.370 nan 0.000 0.449 122 K N 1.179 121.609 120.400 0.052 0.000 2.209 122 K HA -0.159 4.161 4.320 0.001 0.000 0.204 122 K C 2.273 178.964 176.600 0.151 0.000 1.048 122 K CA 0.996 57.344 56.287 0.101 0.000 0.940 122 K CB 0.028 32.563 32.500 0.058 0.000 0.729 122 K HN 0.034 nan 8.250 nan 0.000 0.451 123 K N 0.411 120.842 120.400 0.052 0.000 2.103 123 K HA -0.075 4.245 4.320 0.001 0.000 0.204 123 K C 1.374 178.163 176.600 0.314 0.000 1.052 123 K CA 1.387 57.705 56.287 0.051 0.000 0.945 123 K CB 0.040 32.386 32.500 -0.257 0.000 0.722 123 K HN 0.243 nan 8.250 nan 0.000 0.443 124 N N 0.196 119.024 118.700 0.213 0.000 2.300 124 N HA -0.056 4.684 4.740 0.001 0.000 0.179 124 N C 1.016 176.677 175.510 0.252 0.000 1.016 124 N CA 0.573 53.765 53.050 0.236 0.000 0.876 124 N CB 0.095 38.666 38.487 0.139 0.000 0.979 124 N HN 0.209 nan 8.380 nan 0.000 0.432 125 N N 0.326 119.170 118.700 0.240 0.000 2.373 125 N HA -0.027 4.713 4.740 0.001 0.000 0.181 125 N C 0.070 175.736 175.510 0.260 0.000 1.082 125 N CA 0.011 53.184 53.050 0.206 0.000 0.885 125 N CB -0.043 38.537 38.487 0.155 0.000 0.977 125 N HN 0.114 nan 8.380 nan 0.000 0.462 126 F N 2.741 122.832 119.950 0.235 0.000 2.595 126 F HA 0.055 4.582 4.527 0.001 0.000 0.359 126 F C 0.447 176.363 175.800 0.193 0.000 1.147 126 F CA 0.218 58.380 58.000 0.269 0.000 1.341 126 F CB 0.521 39.792 39.000 0.453 0.000 1.104 126 F HN -0.200 nan 8.300 nan 0.000 0.603 127 R N 5.659 125.718 120.500 -0.735 0.000 2.604 127 R HA 0.274 4.615 4.340 0.001 0.000 0.281 127 R C -2.012 173.915 176.300 -0.621 0.000 1.020 127 R CA -0.803 55.023 56.100 -0.458 0.000 0.899 127 R CB 1.570 31.741 30.300 -0.215 0.000 1.205 127 R HN 0.676 nan 8.270 nan 0.000 0.450 128 F N 3.140 122.880 119.950 -0.351 0.000 2.366 128 F HA 0.300 4.827 4.527 0.001 0.000 0.366 128 F C -0.140 175.681 175.800 0.035 0.000 1.096 128 F CA -0.634 57.283 58.000 -0.137 0.000 1.060 128 F CB 0.544 39.550 39.000 0.011 0.000 1.282 128 F HN 0.479 nan 8.300 nan 0.000 0.450 129 H N 4.717 123.665 119.070 -0.202 0.000 2.705 129 H HA 0.204 4.761 4.556 0.001 0.000 0.291 129 H C -1.015 174.295 175.328 -0.030 0.000 1.085 129 H CA -0.723 55.287 56.048 -0.063 0.000 1.357 129 H CB 0.412 30.094 29.762 -0.133 0.000 1.419 129 H HN 0.725 nan 8.280 nan 0.000 0.462 130 H N 5.264 124.539 119.070 0.341 0.000 2.594 130 H HA 0.219 4.776 4.556 0.001 0.000 0.304 130 H C -0.918 174.479 175.328 0.115 0.000 1.068 130 H CA -0.624 55.563 56.048 0.232 0.000 1.308 130 H CB 0.208 30.177 29.762 0.345 0.000 1.409 130 H HN 0.538 nan 8.280 nan 0.000 0.460 131 I N 4.298 124.584 120.570 -0.474 0.000 2.325 131 I HA 0.225 4.396 4.170 0.001 0.000 0.291 131 I C 0.433 176.247 176.117 -0.506 0.000 1.019 131 I CA 0.467 61.518 61.300 -0.416 0.000 1.302 131 I CB 1.010 38.752 38.000 -0.429 0.000 1.401 131 I HN 0.544 nan 8.210 nan 0.000 0.485 132 S N 3.360 118.892 115.700 -0.280 0.000 2.851 132 S HA 0.719 5.190 4.470 0.001 0.000 0.317 132 S C -0.530 173.972 174.600 -0.162 0.000 1.144 132 S CA -0.440 57.607 58.200 -0.254 0.000 0.862 132 S CB 1.724 64.800 63.200 -0.207 0.000 1.259 132 S HN 0.625 nan 8.310 nan 0.000 0.564 133 T N 0.033 114.457 114.554 -0.217 0.000 2.924 133 T HA 0.375 4.726 4.350 0.001 0.000 0.291 133 T C 0.209 174.689 174.700 -0.367 0.000 1.045 133 T CA -0.309 61.664 62.100 -0.212 0.000 1.015 133 T CB 1.026 69.824 68.868 -0.116 0.000 1.103 133 T HN 0.703 nan 8.240 nan 0.000 0.496 134 D N 1.631 121.841 120.400 -0.317 0.000 2.312 134 D HA -0.077 4.563 4.640 0.001 0.000 0.211 134 D C 1.182 177.051 176.300 -0.718 0.000 0.964 134 D CA 0.855 54.621 54.000 -0.391 0.000 0.877 134 D CB -0.101 40.631 40.800 -0.113 0.000 0.924 134 D HN 0.780 nan 8.370 nan 0.000 0.515 135 E N 0.412 120.220 120.200 -0.653 0.000 2.333 135 E HA -0.108 4.243 4.350 0.001 0.000 0.198 135 E C 2.276 178.541 176.600 -0.559 0.000 1.007 135 E CA 1.017 57.048 56.400 -0.615 0.000 0.845 135 E CB -0.049 29.487 29.700 -0.273 0.000 0.766 135 E HN 0.420 nan 8.360 nan 0.000 0.507 136 V N -1.550 117.888 119.914 -0.793 0.000 2.720 136 V HA -0.246 3.874 4.120 0.001 0.000 0.256 136 V C 1.632 177.183 176.094 -0.903 0.000 1.082 136 V CA 1.390 63.102 62.300 -0.980 0.000 1.101 136 V CB -1.061 29.841 31.823 -1.536 0.000 0.693 136 V HN 0.242 nan 8.190 nan 0.000 0.479 137 Y N 2.100 121.966 120.300 -0.723 0.000 2.583 137 Y HA 0.461 5.012 4.550 0.001 0.000 0.293 137 Y C 1.899 177.651 175.900 -0.246 0.000 1.157 137 Y CA 0.400 58.158 58.100 -0.570 0.000 1.315 137 Y CB -0.175 37.589 38.460 -1.159 0.000 1.021 137 Y HN 0.610 nan 8.280 nan 0.000 0.536 138 G N 0.456 109.229 108.800 -0.046 0.000 2.527 138 G HA2 -0.274 3.687 3.960 0.001 0.000 0.227 138 G HA3 -0.274 3.687 3.960 0.001 0.000 0.227 138 G C -1.283 173.888 174.900 0.450 0.000 1.291 138 G CA -0.249 44.958 45.100 0.180 0.000 0.904 138 G HN 0.211 nan 8.290 nan 0.000 0.577 139 D N -0.326 120.311 120.400 0.395 0.000 2.268 139 D HA 0.739 5.379 4.640 0.001 0.000 0.249 139 D C 0.269 176.756 176.300 0.312 0.000 1.008 139 D CA -0.405 53.827 54.000 0.387 0.000 0.939 139 D CB 1.224 42.150 40.800 0.211 0.000 1.170 139 D HN 0.519 nan 8.370 nan 0.000 0.468 140 L N 2.103 123.430 121.223 0.174 0.000 2.333 140 L HA 0.490 4.831 4.340 0.001 0.000 0.269 140 L C -2.094 174.788 176.870 0.020 0.000 1.010 140 L CA -2.098 52.760 54.840 0.030 0.000 0.818 140 L CB 2.009 43.947 42.059 -0.202 0.000 1.306 140 L HN 0.276 nan 8.230 nan 0.000 0.430 141 P HA -0.033 nan 4.420 nan 0.000 0.265 141 P C -1.061 176.253 177.300 0.023 0.000 1.193 141 P CA 0.215 63.332 63.100 0.029 0.000 0.765 141 P CB 0.237 31.945 31.700 0.014 0.000 0.823 142 H N 4.913 123.962 119.070 -0.035 0.000 2.472 142 H HA 0.196 4.752 4.556 0.001 0.000 0.335 142 H C -1.681 173.628 175.328 -0.031 0.000 1.136 142 H CA -2.139 53.883 56.048 -0.043 0.000 1.264 142 H CB 1.245 30.979 29.762 -0.047 0.000 1.486 142 H HN 0.221 nan 8.280 nan 0.000 0.517 143 P HA -0.191 nan 4.420 nan 0.000 0.217 143 P C 0.535 177.912 177.300 0.129 0.000 1.151 143 P CA 1.888 64.960 63.100 -0.047 0.000 0.849 143 P CB 0.106 31.711 31.700 -0.158 0.000 0.787 144 D N -1.351 119.264 120.400 0.359 0.000 2.324 144 D HA -0.086 4.555 4.640 0.001 0.000 0.235 144 D C 1.016 177.372 176.300 0.093 0.000 1.095 144 D CA 0.532 54.636 54.000 0.173 0.000 0.871 144 D CB -0.723 40.140 40.800 0.105 0.000 0.906 144 D HN 0.271 nan 8.370 nan 0.000 0.522 145 E N -0.406 119.856 120.200 0.103 0.000 2.490 145 E HA 0.145 4.496 4.350 0.001 0.000 0.209 145 E C 0.468 177.091 176.600 0.039 0.000 0.971 145 E CA -0.037 56.396 56.400 0.055 0.000 0.988 145 E CB 1.377 31.113 29.700 0.060 0.000 1.029 145 E HN 0.307 nan 8.360 nan 0.000 0.496 146 V N -1.541 118.396 119.914 0.038 0.000 3.126 146 V HA 0.385 4.506 4.120 0.001 0.000 0.314 146 V C -0.236 175.869 176.094 0.018 0.000 1.138 146 V CA -1.257 61.056 62.300 0.022 0.000 1.034 146 V CB 1.945 33.776 31.823 0.014 0.000 1.075 146 V HN -0.000 nan 8.190 nan 0.000 0.442 147 E N 2.195 122.402 120.200 0.012 0.000 2.452 147 E HA -0.019 4.332 4.350 0.001 0.000 0.261 147 E C 0.900 177.505 176.600 0.007 0.000 0.987 147 E CA 0.244 56.650 56.400 0.010 0.000 0.926 147 E CB 0.567 30.271 29.700 0.007 0.000 0.934 147 E HN 0.867 nan 8.360 nan 0.000 0.452 148 N N 2.893 121.598 118.700 0.008 0.000 2.666 148 N HA -0.141 4.599 4.740 0.001 0.000 0.194 148 N C 0.808 176.320 175.510 0.003 0.000 1.220 148 N CA 0.611 53.665 53.050 0.006 0.000 0.928 148 N CB 0.296 38.788 38.487 0.008 0.000 0.997 148 N HN 0.249 nan 8.380 nan 0.000 0.447 149 S N -0.096 115.605 115.700 0.002 0.000 2.665 149 S HA 0.086 4.557 4.470 0.001 0.000 0.240 149 S C 0.707 175.306 174.600 -0.000 0.000 1.081 149 S CA -0.147 58.054 58.200 0.001 0.000 0.887 149 S CB -0.273 62.928 63.200 0.003 0.000 0.805 149 S HN 0.229 nan 8.310 nan 0.000 0.486 150 V N 2.734 122.648 119.914 0.000 0.000 2.872 150 V HA 0.369 4.489 4.120 0.001 0.000 0.307 150 V C 0.001 176.091 176.094 -0.006 0.000 1.072 150 V CA -0.221 62.079 62.300 -0.001 0.000 1.148 150 V CB 0.193 32.017 31.823 0.001 0.000 0.954 150 V HN 0.288 nan 8.190 nan 0.000 0.490 151 T N 6.691 121.241 114.554 -0.006 0.000 2.794 151 T HA 0.465 4.815 4.350 0.001 0.000 0.296 151 T C 0.115 174.804 174.700 -0.017 0.000 0.949 151 T CA -0.251 61.843 62.100 -0.010 0.000 1.101 151 T CB 0.452 69.318 68.868 -0.005 0.000 0.905 151 T HN 0.606 nan 8.240 nan 0.000 0.516 152 L N 6.391 127.596 121.223 -0.030 0.000 2.416 152 L HA 0.290 4.631 4.340 0.001 0.000 0.272 152 L C -1.283 175.555 176.870 -0.053 0.000 1.161 152 L CA -1.757 53.054 54.840 -0.047 0.000 0.845 152 L CB 0.039 42.053 42.059 -0.074 0.000 1.119 152 L HN 0.430 nan 8.230 nan 0.000 0.464 153 P HA 0.306 nan 4.420 nan 0.000 0.274 153 P C -0.963 176.261 177.300 -0.127 0.000 1.246 153 P CA -0.305 62.757 63.100 -0.063 0.000 0.795 153 P CB 1.237 32.913 31.700 -0.041 0.000 1.006 154 L N -0.109 121.043 121.223 -0.118 0.000 2.283 154 L HA 0.491 4.832 4.340 0.001 0.000 0.259 154 L C 0.219 177.005 176.870 -0.141 0.000 1.027 154 L CA -1.156 53.569 54.840 -0.192 0.000 0.828 154 L CB 1.269 43.274 42.059 -0.090 0.000 1.380 154 L HN 0.259 nan 8.230 nan 0.000 0.425 155 F N 0.607 120.469 119.950 -0.147 0.000 2.438 155 F HA 0.316 4.843 4.527 0.001 0.000 0.356 155 F C 0.844 176.450 175.800 -0.324 0.000 1.099 155 F CA -0.463 57.337 58.000 -0.335 0.000 1.185 155 F CB 1.493 40.274 39.000 -0.366 0.000 1.115 155 F HN 0.467 nan 8.300 nan 0.000 0.526 156 T N -1.014 113.436 114.554 -0.173 0.000 2.927 156 T HA 0.292 4.643 4.350 0.001 0.000 0.286 156 T C 0.603 175.209 174.700 -0.157 0.000 1.040 156 T CA -0.847 61.194 62.100 -0.098 0.000 1.010 156 T CB 1.659 70.510 68.868 -0.029 0.000 1.177 156 T HN 0.456 nan 8.240 nan 0.000 0.546 157 E N 0.416 120.613 120.200 -0.005 0.000 2.401 157 E HA 0.007 4.357 4.350 0.001 0.000 0.199 157 E C 1.744 178.396 176.600 0.088 0.000 1.023 157 E CA 1.464 57.912 56.400 0.080 0.000 0.859 157 E CB -0.308 29.421 29.700 0.048 0.000 0.780 157 E HN 0.860 nan 8.360 nan 0.000 0.523 158 T N -3.653 110.918 114.554 0.029 0.000 3.054 158 T HA 0.136 4.486 4.350 0.001 0.000 0.255 158 T C 0.765 175.497 174.700 0.054 0.000 1.035 158 T CA -0.419 61.707 62.100 0.043 0.000 0.941 158 T CB 0.105 68.986 68.868 0.022 0.000 1.026 158 T HN -0.195 nan 8.240 nan 0.000 0.533 159 T N 3.493 118.046 114.554 -0.002 0.000 2.916 159 T HA 0.521 4.872 4.350 0.001 0.000 0.303 159 T C 0.638 175.483 174.700 0.241 0.000 1.025 159 T CA -0.177 61.931 62.100 0.014 0.000 1.142 159 T CB 0.527 69.237 68.868 -0.263 0.000 0.947 159 T HN 0.595 nan 8.240 nan 0.000 0.544 160 A N 3.416 126.366 122.820 0.218 0.000 2.462 160 A HA 0.378 4.699 4.320 0.001 0.000 0.243 160 A C -0.256 177.573 177.584 0.407 0.000 1.076 160 A CA -0.370 51.820 52.037 0.254 0.000 0.773 160 A CB -0.142 18.953 19.000 0.160 0.000 1.010 160 A HN 0.704 nan 8.150 nan 0.000 0.493 161 Y N 0.229 120.610 120.300 0.136 0.000 2.511 161 Y HA 0.329 4.879 4.550 0.001 0.000 0.332 161 Y C 0.938 176.873 175.900 0.058 0.000 1.177 161 Y CA 0.232 58.362 58.100 0.050 0.000 1.422 161 Y CB 0.815 39.284 38.460 0.015 0.000 1.271 161 Y HN 0.794 nan 8.280 nan 0.000 0.550 162 A N 5.003 127.897 122.820 0.122 0.000 3.426 162 A HA 0.279 4.599 4.320 0.001 0.000 0.222 162 A C -2.827 174.777 177.584 0.034 0.000 1.090 162 A CA -1.058 51.038 52.037 0.098 0.000 1.026 162 A CB -0.233 18.844 19.000 0.129 0.000 1.342 162 A HN 0.429 nan 8.150 nan 0.000 0.695 163 P HA 0.117 nan 4.420 nan 0.000 0.265 163 P C 0.569 177.873 177.300 0.007 0.000 1.193 163 P CA 0.582 63.642 63.100 -0.067 0.000 0.765 163 P CB 1.409 33.030 31.700 -0.132 0.000 0.823 164 S N 0.793 116.518 115.700 0.042 0.000 2.483 164 S HA 0.035 4.505 4.470 0.001 0.000 0.221 164 S C 1.104 175.733 174.600 0.048 0.000 1.030 164 S CA 0.221 58.462 58.200 0.068 0.000 0.925 164 S CB -0.025 63.248 63.200 0.121 0.000 0.795 164 S HN 0.753 nan 8.310 nan 0.000 0.511 165 S N 0.650 116.374 115.700 0.040 0.000 2.689 165 S HA 0.528 4.998 4.470 0.001 0.000 0.306 165 S C -2.646 171.938 174.600 -0.026 0.000 1.104 165 S CA -1.428 56.781 58.200 0.016 0.000 0.973 165 S CB 1.397 64.632 63.200 0.057 0.000 1.121 165 S HN -0.200 nan 8.310 nan 0.000 0.523 166 P HA -0.090 nan 4.420 nan 0.000 0.216 166 P C 1.103 178.357 177.300 -0.076 0.000 1.150 166 P CA 0.977 64.024 63.100 -0.088 0.000 0.837 166 P CB -0.177 31.428 31.700 -0.158 0.000 0.786 167 Y N 1.336 121.486 120.300 -0.250 0.000 2.089 167 Y HA -0.239 4.311 4.550 0.001 0.000 0.282 167 Y C 2.390 178.303 175.900 0.021 0.000 1.139 167 Y CA 2.289 60.342 58.100 -0.080 0.000 1.123 167 Y CB -1.202 37.217 38.460 -0.068 0.000 0.980 167 Y HN -0.006 nan 8.280 nan 0.000 0.493 168 S N 0.465 115.973 115.700 -0.319 0.000 2.402 168 S HA -0.122 4.349 4.470 0.001 0.000 0.229 168 S C 2.182 176.585 174.600 -0.329 0.000 1.021 168 S CA 0.866 58.788 58.200 -0.462 0.000 0.974 168 S CB -1.075 61.997 63.200 -0.213 0.000 0.800 168 S HN 0.567 nan 8.310 nan 0.000 0.484 169 A N 1.688 124.403 122.820 -0.175 0.000 1.930 169 A HA 0.072 4.393 4.320 0.001 0.000 0.217 169 A C 2.430 179.960 177.584 -0.091 0.000 1.175 169 A CA 1.571 53.545 52.037 -0.104 0.000 0.627 169 A CB -1.073 17.906 19.000 -0.036 0.000 0.815 169 A HN 0.535 nan 8.150 nan 0.000 0.443 170 S N -0.114 115.540 115.700 -0.078 0.000 2.368 170 S HA -0.110 4.360 4.470 0.001 0.000 0.225 170 S C 2.018 176.577 174.600 -0.068 0.000 1.030 170 S CA 1.333 59.528 58.200 -0.008 0.000 0.999 170 S CB -0.140 63.136 63.200 0.126 0.000 0.844 170 S HN 0.463 nan 8.310 nan 0.000 0.459 171 K N 1.726 121.991 120.400 -0.224 0.000 2.062 171 K HA 0.178 4.499 4.320 0.001 0.000 0.205 171 K C 2.311 178.785 176.600 -0.210 0.000 1.051 171 K CA 1.093 57.242 56.287 -0.229 0.000 0.941 171 K CB -0.809 31.422 32.500 -0.448 0.000 0.719 171 K HN 0.338 nan 8.250 nan 0.000 0.440 172 A N 1.233 123.867 122.820 -0.311 0.000 1.902 172 A HA -0.148 4.172 4.320 0.001 0.000 0.217 172 A C 2.424 179.883 177.584 -0.209 0.000 1.181 172 A CA 2.081 53.906 52.037 -0.355 0.000 0.623 172 A CB -0.578 18.218 19.000 -0.339 0.000 0.818 172 A HN 0.242 nan 8.150 nan 0.000 0.443 173 S N 0.358 116.016 115.700 -0.070 0.000 2.368 173 S HA -0.173 4.298 4.470 0.001 0.000 0.225 173 S C 2.398 177.011 174.600 0.021 0.000 1.030 173 S CA 1.732 59.959 58.200 0.044 0.000 0.999 173 S CB -0.470 62.766 63.200 0.060 0.000 0.844 173 S HN 0.924 nan 8.310 nan 0.000 0.459 174 S N 2.121 117.822 115.700 0.000 0.000 2.382 174 S HA -0.178 4.292 4.470 0.001 0.000 0.228 174 S C 1.328 175.843 174.600 -0.142 0.000 1.027 174 S CA 1.439 59.625 58.200 -0.023 0.000 0.991 174 S CB -0.627 62.646 63.200 0.122 0.000 0.823 174 S HN 0.325 nan 8.310 nan 0.000 0.469 175 D N 1.273 121.649 120.400 -0.039 0.000 2.097 175 D HA -0.090 4.551 4.640 0.001 0.000 0.195 175 D C 1.975 178.271 176.300 -0.006 0.000 0.989 175 D CA 1.480 55.474 54.000 -0.009 0.000 0.827 175 D CB -0.579 40.285 40.800 0.107 0.000 0.966 175 D HN 0.508 nan 8.370 nan 0.000 0.456 176 H N 0.155 119.260 119.070 0.058 0.000 2.353 176 H HA -0.005 4.552 4.556 0.001 0.000 0.300 176 H C 2.403 177.751 175.328 0.032 0.000 1.090 176 H CA 0.591 56.652 56.048 0.021 0.000 1.327 176 H CB -0.535 29.245 29.762 0.031 0.000 1.383 176 H HN 0.186 nan 8.280 nan 0.000 0.508 177 L N -0.202 121.091 121.223 0.117 0.000 2.046 177 L HA -0.151 4.190 4.340 0.001 0.000 0.208 177 L C 2.651 179.526 176.870 0.007 0.000 1.077 177 L CA 0.743 55.611 54.840 0.048 0.000 0.747 177 L CB -0.487 41.463 42.059 -0.182 0.000 0.896 177 L HN 0.068 nan 8.230 nan 0.000 0.432 178 V N -0.116 119.713 119.914 -0.142 0.000 2.295 178 V HA -0.279 3.841 4.120 0.001 0.000 0.246 178 V C 2.622 178.733 176.094 0.028 0.000 1.049 178 V CA 1.776 63.981 62.300 -0.158 0.000 1.024 178 V CB -0.640 31.049 31.823 -0.223 0.000 0.648 178 V HN 0.425 nan 8.190 nan 0.000 0.447 179 R N -0.033 120.505 120.500 0.063 0.000 2.115 179 R HA -0.028 4.312 4.340 0.001 0.000 0.230 179 R C 2.360 178.716 176.300 0.094 0.000 1.111 179 R CA 1.297 57.440 56.100 0.072 0.000 0.976 179 R CB -0.489 29.848 30.300 0.061 0.000 0.870 179 R HN 0.541 nan 8.270 nan 0.000 0.445 180 A N 0.451 123.371 122.820 0.166 0.000 1.968 180 A HA -0.123 4.197 4.320 0.001 0.000 0.217 180 A C 1.781 179.455 177.584 0.150 0.000 1.169 180 A CA 0.518 52.643 52.037 0.147 0.000 0.638 180 A CB -0.673 18.462 19.000 0.225 0.000 0.812 180 A HN 0.444 nan 8.150 nan 0.000 0.446 181 W N -0.023 121.266 121.300 -0.019 0.000 2.402 181 W HA -0.139 4.521 4.660 0.001 0.000 0.286 181 W C 2.500 179.026 176.519 0.011 0.000 1.221 181 W CA 1.474 58.868 57.345 0.082 0.000 1.257 181 W CB -0.025 29.438 29.460 0.005 0.000 1.120 181 W HN 0.450 nan 8.180 nan 0.000 0.551 182 R N 1.228 121.803 120.500 0.124 0.000 2.062 182 R HA -0.162 4.179 4.340 0.001 0.000 0.231 182 R C 2.199 178.483 176.300 -0.028 0.000 1.136 182 R CA 1.772 57.880 56.100 0.013 0.000 0.948 182 R CB -0.945 29.361 30.300 0.009 0.000 0.845 182 R HN -0.196 nan 8.270 nan 0.000 0.430 183 R N -0.311 120.162 120.500 -0.045 0.000 2.092 183 R HA 0.014 4.355 4.340 0.001 0.000 0.231 183 R C 1.773 177.974 176.300 -0.165 0.000 1.119 183 R CA 2.398 58.448 56.100 -0.084 0.000 0.970 183 R CB -0.798 29.455 30.300 -0.078 0.000 0.864 183 R HN 0.383 nan 8.270 nan 0.000 0.440 184 T N -0.756 113.613 114.554 -0.309 0.000 2.894 184 T HA 0.003 4.354 4.350 0.001 0.000 0.258 184 T C 0.745 175.081 174.700 -0.606 0.000 1.043 184 T CA 1.287 63.041 62.100 -0.576 0.000 1.141 184 T CB -0.170 68.098 68.868 -1.000 0.000 0.873 184 T HN 0.222 nan 8.240 nan 0.000 0.449 185 Y N 0.020 120.232 120.300 -0.148 0.000 2.442 185 Y HA 0.454 5.005 4.550 0.001 0.000 0.250 185 Y C 1.970 177.924 175.900 0.090 0.000 1.113 185 Y CA -0.285 57.787 58.100 -0.047 0.000 1.273 185 Y CB 0.117 38.516 38.460 -0.101 0.000 1.138 185 Y HN 0.301 nan 8.280 nan 0.000 0.522 186 G N 0.496 109.360 108.800 0.107 0.000 2.175 186 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 186 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 186 G C 0.044 174.800 174.900 -0.241 0.000 0.982 186 G CA -0.052 45.108 45.100 0.099 0.000 0.641 186 G HN 0.221 nan 8.290 nan 0.000 0.527 187 L N 3.275 124.203 121.223 -0.492 0.000 2.640 187 L HA 0.347 4.688 4.340 0.001 0.000 0.280 187 L C -1.380 175.223 176.870 -0.446 0.000 1.229 187 L CA -0.857 53.450 54.840 -0.887 0.000 0.919 187 L CB 0.070 41.893 42.059 -0.394 0.000 1.168 187 L HN 0.076 nan 8.230 nan 0.000 0.496 188 P HA 0.111 nan 4.420 nan 0.000 0.260 188 P C -0.814 176.472 177.300 -0.022 0.000 1.651 188 P CA -0.335 62.699 63.100 -0.110 0.000 1.139 188 P CB -0.273 31.427 31.700 0.001 0.000 1.756 189 T N 1.442 116.002 114.554 0.010 0.000 2.943 189 T HA 0.750 5.101 4.350 0.001 0.000 0.284 189 T C 0.021 174.783 174.700 0.103 0.000 1.015 189 T CA -0.830 61.337 62.100 0.113 0.000 1.042 189 T CB 1.329 70.251 68.868 0.091 0.000 1.055 189 T HN 0.136 nan 8.240 nan 0.000 0.500 190 I N 0.874 121.541 120.570 0.161 0.000 2.656 190 I HA 0.509 4.680 4.170 0.001 0.000 0.292 190 I C -1.165 175.075 176.117 0.205 0.000 1.144 190 I CA -1.323 60.040 61.300 0.105 0.000 1.038 190 I CB 2.673 40.666 38.000 -0.011 0.000 1.244 190 I HN 0.439 nan 8.210 nan 0.000 0.420 191 V N 3.369 123.386 119.914 0.171 0.000 2.540 191 V HA 0.594 4.715 4.120 0.001 0.000 0.302 191 V C -0.144 176.066 176.094 0.194 0.000 1.035 191 V CA -0.467 61.977 62.300 0.241 0.000 0.873 191 V CB 2.185 34.137 31.823 0.214 0.000 0.992 191 V HN 0.873 nan 8.190 nan 0.000 0.428 192 T N 1.178 115.863 114.554 0.218 0.000 2.863 192 T HA 0.678 5.029 4.350 0.001 0.000 0.285 192 T C -0.732 174.016 174.700 0.080 0.000 1.009 192 T CA -0.883 61.327 62.100 0.183 0.000 0.989 192 T CB 1.583 70.605 68.868 0.257 0.000 1.004 192 T HN 0.541 nan 8.240 nan 0.000 0.455 193 N N 1.080 119.813 118.700 0.055 0.000 2.491 193 N HA 0.574 5.315 4.740 0.001 0.000 0.274 193 N C -0.477 175.016 175.510 -0.028 0.000 1.023 193 N CA -0.706 52.326 53.050 -0.030 0.000 0.902 193 N CB 1.209 39.661 38.487 -0.058 0.000 1.267 193 N HN 1.050 nan 8.380 nan 0.000 0.503 194 C N 0.489 119.723 119.300 -0.110 0.000 2.486 194 C HA 0.868 5.328 4.460 0.001 0.000 0.348 194 C C 1.075 175.976 174.990 -0.149 0.000 1.203 194 C CA -0.885 58.017 59.018 -0.193 0.000 1.911 194 C CB 0.743 28.156 27.740 -0.544 0.000 2.340 194 C HN 0.704 nan 8.230 nan 0.000 0.511 195 S N 1.347 116.979 115.700 -0.114 0.000 2.640 195 S HA 0.228 4.698 4.470 0.001 0.000 0.262 195 S C -0.010 174.552 174.600 -0.065 0.000 1.232 195 S CA -0.345 57.818 58.200 -0.063 0.000 0.988 195 S CB -0.085 63.096 63.200 -0.031 0.000 1.034 195 S HN 0.886 nan 8.310 nan 0.000 0.569 196 N N 1.629 120.279 118.700 -0.084 0.000 2.412 196 N HA 0.030 4.770 4.740 0.001 0.000 0.254 196 N C -0.363 175.294 175.510 0.245 0.000 1.232 196 N CA 0.477 53.515 53.050 -0.021 0.000 0.880 196 N CB -0.049 38.115 38.487 -0.538 0.000 1.076 196 N HN 0.573 nan 8.380 nan 0.000 0.458 197 N N 0.881 119.818 118.700 0.394 0.000 2.472 197 N HA 0.407 5.147 4.740 0.001 0.000 0.289 197 N C -1.265 174.698 175.510 0.755 0.000 1.156 197 N CA -0.449 52.873 53.050 0.453 0.000 0.940 197 N CB 1.405 40.014 38.487 0.203 0.000 1.200 197 N HN 0.482 nan 8.380 nan 0.000 0.511 198 Y N -2.025 118.571 120.300 0.494 0.000 2.624 198 Y HA 0.717 5.267 4.550 0.001 0.000 0.334 198 Y C -0.258 175.814 175.900 0.288 0.000 1.155 198 Y CA -0.723 57.623 58.100 0.409 0.000 1.046 198 Y CB 1.008 39.714 38.460 0.410 0.000 1.316 198 Y HN 0.756 nan 8.280 nan 0.000 0.457 199 G N 0.475 109.357 108.800 0.137 0.000 2.302 199 G HA2 0.254 4.215 3.960 0.001 0.000 0.276 199 G HA3 0.254 4.215 3.960 0.001 0.000 0.276 199 G C -3.436 171.372 174.900 -0.153 0.000 1.316 199 G CA -1.001 44.011 45.100 -0.147 0.000 0.988 199 G HN 0.576 nan 8.290 nan 0.000 0.479 200 P HA 0.384 nan 4.420 nan 0.000 0.267 200 P C -0.496 176.172 177.300 -1.052 0.000 1.200 200 P CA 0.887 63.062 63.100 -1.542 0.000 0.772 200 P CB -0.136 30.491 31.700 -1.789 0.000 0.855 201 Y N -2.500 116.686 120.300 -1.856 0.000 4.177 201 Y HA -0.281 4.269 4.550 0.001 0.000 0.227 201 Y C 0.630 176.406 175.900 -0.206 0.000 1.154 201 Y CA 0.491 57.869 58.100 -1.203 0.000 1.887 201 Y CB -2.844 35.176 38.460 -0.732 0.000 1.594 201 Y HN 0.529 nan 8.280 nan 0.000 0.668 202 H N -0.003 118.922 119.070 -0.242 0.000 2.620 202 H HA 0.279 4.836 4.556 0.001 0.000 0.313 202 H C 0.211 175.628 175.328 0.148 0.000 1.075 202 H CA -1.004 54.724 56.048 -0.533 0.000 1.397 202 H CB 0.439 29.753 29.762 -0.746 0.000 1.446 202 H HN 0.139 nan 8.280 nan 0.000 0.493 203 F N 7.095 127.173 119.950 0.213 0.000 2.578 203 F HA 0.121 4.648 4.527 0.001 0.000 0.376 203 F C -1.665 174.136 175.800 0.001 0.000 1.085 203 F CA -2.228 55.890 58.000 0.197 0.000 1.260 203 F CB 0.961 40.060 39.000 0.165 0.000 1.095 203 F HN 0.557 nan 8.300 nan 0.000 0.573 204 P HA -0.104 nan 4.420 nan 0.000 0.299 204 P C -0.107 177.181 177.300 -0.020 0.000 1.515 204 P CA 0.854 63.730 63.100 -0.373 0.000 0.770 204 P CB -0.416 30.949 31.700 -0.559 0.000 1.614 205 E N -2.033 118.229 120.200 0.104 0.000 2.465 205 E HA 0.094 4.444 4.350 0.001 0.000 0.209 205 E C 0.390 176.991 176.600 0.002 0.000 0.951 205 E CA -0.277 56.280 56.400 0.261 0.000 0.997 205 E CB 0.129 30.008 29.700 0.297 0.000 1.025 205 E HN -0.029 nan 8.360 nan 0.000 0.500 206 K N 1.197 121.492 120.400 -0.176 0.000 2.098 206 K HA 0.133 4.454 4.320 0.001 0.000 0.257 206 K C 1.009 177.553 176.600 -0.093 0.000 0.999 206 K CA -0.463 55.730 56.287 -0.156 0.000 0.924 206 K CB 1.627 33.935 32.500 -0.320 0.000 1.028 206 K HN 0.021 nan 8.250 nan 0.000 0.466 207 L N 2.348 123.599 121.223 0.046 0.000 1.976 207 L HA -0.273 4.068 4.340 0.001 0.000 0.223 207 L C 2.030 178.829 176.870 -0.118 0.000 1.081 207 L CA 1.962 56.801 54.840 -0.001 0.000 0.784 207 L CB -0.506 41.623 42.059 0.116 0.000 0.896 207 L HN 0.697 nan 8.230 nan 0.000 0.438 208 I N 0.004 120.487 120.570 -0.145 0.000 2.113 208 I HA -0.205 3.966 4.170 0.001 0.000 0.238 208 I C -0.357 175.598 176.117 -0.271 0.000 1.070 208 I CA 1.761 62.934 61.300 -0.212 0.000 1.332 208 I CB -1.773 36.113 38.000 -0.189 0.000 1.044 208 I HN 0.349 nan 8.210 nan 0.000 0.402 209 P HA -0.174 nan 4.420 nan 0.000 0.218 209 P C 1.915 178.972 177.300 -0.404 0.000 1.149 209 P CA 1.295 64.072 63.100 -0.538 0.000 0.817 209 P CB -0.043 31.373 31.700 -0.473 0.000 0.785 210 L N 0.156 121.222 121.223 -0.263 0.000 2.046 210 L HA -0.100 4.240 4.340 0.001 0.000 0.208 210 L C 2.436 179.185 176.870 -0.201 0.000 1.077 210 L CA 1.719 56.456 54.840 -0.172 0.000 0.747 210 L CB -1.274 40.728 42.059 -0.094 0.000 0.896 210 L HN -0.242 nan 8.230 nan 0.000 0.432 211 V N -0.139 119.646 119.914 -0.215 0.000 2.358 211 V HA -0.293 3.828 4.120 0.001 0.000 0.246 211 V C 2.508 178.471 176.094 -0.218 0.000 1.047 211 V CA 2.136 64.311 62.300 -0.209 0.000 1.035 211 V CB -0.439 31.262 31.823 -0.202 0.000 0.658 211 V HN 0.427 nan 8.190 nan 0.000 0.452 212 I N -0.425 119.985 120.570 -0.266 0.000 2.127 212 I HA -0.278 3.893 4.170 0.001 0.000 0.241 212 I C 2.321 178.297 176.117 -0.235 0.000 1.075 212 I CA 1.731 62.865 61.300 -0.276 0.000 1.334 212 I CB -0.334 37.451 38.000 -0.359 0.000 1.040 212 I HN 0.253 nan 8.210 nan 0.000 0.405 213 L N 0.123 121.201 121.223 -0.240 0.000 2.056 213 L HA -0.184 4.157 4.340 0.001 0.000 0.207 213 L C 2.238 179.047 176.870 -0.102 0.000 1.078 213 L CA 1.237 55.988 54.840 -0.148 0.000 0.749 213 L CB -0.771 41.205 42.059 -0.139 0.000 0.901 213 L HN 0.273 nan 8.230 nan 0.000 0.433 214 N N 0.402 119.032 118.700 -0.117 0.000 2.166 214 N HA -0.140 4.601 4.740 0.001 0.000 0.186 214 N C 1.858 177.332 175.510 -0.060 0.000 1.019 214 N CA 1.455 54.448 53.050 -0.094 0.000 0.856 214 N CB -0.285 38.118 38.487 -0.141 0.000 0.993 214 N HN 0.299 nan 8.380 nan 0.000 0.426 215 A N 0.701 123.474 122.820 -0.077 0.000 1.877 215 A HA -0.067 4.254 4.320 0.001 0.000 0.216 215 A C 2.170 179.803 177.584 0.082 0.000 1.186 215 A CA 1.033 53.070 52.037 -0.001 0.000 0.620 215 A CB -0.776 18.131 19.000 -0.156 0.000 0.822 215 A HN 0.261 nan 8.150 nan 0.000 0.443 216 L N -0.804 120.399 121.223 -0.032 0.000 2.275 216 L HA -0.098 4.243 4.340 0.001 0.000 0.215 216 L C 1.775 178.677 176.870 0.053 0.000 1.119 216 L CA 0.986 55.841 54.840 0.026 0.000 0.790 216 L CB -0.336 41.698 42.059 -0.042 0.000 0.919 216 L HN 0.454 nan 8.230 nan 0.000 0.443 217 E N -0.223 119.992 120.200 0.024 0.000 2.463 217 E HA 0.120 4.471 4.350 0.001 0.000 0.193 217 E C 1.168 177.778 176.600 0.018 0.000 1.041 217 E CA 0.380 56.789 56.400 0.016 0.000 0.879 217 E CB 0.455 30.154 29.700 -0.002 0.000 0.997 217 E HN 0.435 nan 8.360 nan 0.000 0.478 218 G N 2.352 111.176 108.800 0.041 0.000 2.179 218 G HA2 -0.326 3.635 3.960 0.001 0.000 0.257 218 G HA3 -0.326 3.635 3.960 0.001 0.000 0.257 218 G C 0.075 174.972 174.900 -0.005 0.000 1.010 218 G CA 0.577 45.691 45.100 0.022 0.000 0.736 218 G HN 0.169 nan 8.290 nan 0.000 0.513 219 K N 0.104 120.493 120.400 -0.018 0.000 2.168 219 K HA 0.544 4.865 4.320 0.001 0.000 0.239 219 K C -2.456 174.104 176.600 -0.067 0.000 0.999 219 K CA -2.222 54.035 56.287 -0.049 0.000 0.900 219 K CB 1.126 33.584 32.500 -0.070 0.000 1.111 219 K HN -0.035 nan 8.250 nan 0.000 0.452 220 P HA 0.058 nan 4.420 nan 0.000 0.272 220 P C -0.993 176.217 177.300 -0.150 0.000 1.223 220 P CA 0.025 63.062 63.100 -0.105 0.000 0.784 220 P CB 0.421 32.063 31.700 -0.096 0.000 0.923 221 L N 3.937 125.066 121.223 -0.157 0.000 2.297 221 L HA 0.358 4.698 4.340 0.001 0.000 0.277 221 L C -2.079 174.666 176.870 -0.207 0.000 1.040 221 L CA -2.144 52.580 54.840 -0.194 0.000 0.867 221 L CB 1.135 43.078 42.059 -0.192 0.000 1.244 221 L HN 0.160 nan 8.230 nan 0.000 0.433 222 P HA 0.140 nan 4.420 nan 0.000 0.275 222 P C -0.635 176.592 177.300 -0.122 0.000 1.276 222 P CA -0.094 62.947 63.100 -0.100 0.000 0.782 222 P CB 1.039 32.736 31.700 -0.005 0.000 0.851 223 I N 5.230 125.734 120.570 -0.110 0.000 2.312 223 I HA 0.228 4.398 4.170 0.001 0.000 0.290 223 I C 0.743 176.976 176.117 0.194 0.000 1.008 223 I CA -1.181 60.073 61.300 -0.077 0.000 1.226 223 I CB -0.054 37.806 38.000 -0.233 0.000 1.371 223 I HN 0.356 nan 8.210 nan 0.000 0.468 224 Y N 4.660 125.041 120.300 0.136 0.000 2.465 224 Y HA 0.314 4.864 4.550 0.001 0.000 0.331 224 Y C 1.620 177.646 175.900 0.210 0.000 1.102 224 Y CA 0.210 58.402 58.100 0.154 0.000 1.358 224 Y CB 0.760 39.290 38.460 0.118 0.000 1.213 224 Y HN 0.901 nan 8.280 nan 0.000 0.525 225 G N 3.549 112.550 108.800 0.335 0.000 2.583 225 G HA2 -0.369 3.591 3.960 0.001 0.000 0.292 225 G HA3 -0.369 3.591 3.960 0.001 0.000 0.292 225 G C 0.566 175.624 174.900 0.264 0.000 1.203 225 G CA 0.521 45.763 45.100 0.235 0.000 0.987 225 G HN 0.717 nan 8.290 nan 0.000 0.554 226 K N 1.618 122.124 120.400 0.177 0.000 2.374 226 K HA 0.391 4.712 4.320 0.001 0.000 0.196 226 K C 1.691 178.468 176.600 0.296 0.000 1.023 226 K CA 0.798 57.180 56.287 0.158 0.000 1.103 226 K CB 0.360 32.866 32.500 0.009 0.000 0.848 226 K HN 1.927 nan 8.250 nan 0.000 0.528 227 G N 3.284 112.236 108.800 0.254 0.000 2.153 227 G HA2 -0.255 3.706 3.960 0.001 0.000 0.252 227 G HA3 -0.255 3.706 3.960 0.001 0.000 0.252 227 G C 0.301 175.298 174.900 0.161 0.000 0.994 227 G CA 0.752 45.974 45.100 0.202 0.000 0.698 227 G HN 0.532 nan 8.290 nan 0.000 0.521 228 D N -0.388 120.088 120.400 0.127 0.000 2.339 228 D HA 0.165 4.805 4.640 0.001 0.000 0.217 228 D C 0.912 177.319 176.300 0.177 0.000 1.050 228 D CA 0.171 54.251 54.000 0.133 0.000 0.856 228 D CB 0.025 40.870 40.800 0.075 0.000 0.922 228 D HN 0.479 nan 8.370 nan 0.000 0.518 229 Q N 0.285 120.136 119.800 0.086 0.000 2.392 229 Q HA 0.431 4.771 4.340 0.001 0.000 0.262 229 Q C -0.097 175.942 176.000 0.064 0.000 1.003 229 Q CA 0.327 56.145 55.803 0.026 0.000 0.888 229 Q CB 1.469 30.104 28.738 -0.172 0.000 1.260 229 Q HN 0.258 nan 8.270 nan 0.000 0.435 230 I N 1.937 122.506 120.570 -0.002 0.000 2.441 230 I HA 0.486 4.657 4.170 0.001 0.000 0.295 230 I C -0.176 175.875 176.117 -0.111 0.000 0.994 230 I CA -0.899 60.375 61.300 -0.044 0.000 1.144 230 I CB 1.235 39.165 38.000 -0.117 0.000 1.314 230 I HN 0.333 nan 8.210 nan 0.000 0.445 231 R N 2.902 123.331 120.500 -0.119 0.000 2.795 231 R HA 0.369 4.709 4.340 0.001 0.000 0.275 231 R C -1.413 174.590 176.300 -0.495 0.000 0.981 231 R CA -0.925 54.974 56.100 -0.334 0.000 0.917 231 R CB 1.948 31.898 30.300 -0.583 0.000 1.202 231 R HN 0.472 nan 8.270 nan 0.000 0.469 232 D N 1.473 121.594 120.400 -0.464 0.000 2.412 232 D HA 0.214 4.854 4.640 0.001 0.000 0.224 232 D C -0.801 175.299 176.300 -0.334 0.000 1.093 232 D CA -0.349 53.478 54.000 -0.288 0.000 0.850 232 D CB 0.463 41.194 40.800 -0.114 0.000 1.046 232 D HN 0.226 nan 8.370 nan 0.000 0.507 233 W N 4.452 125.805 121.300 0.088 0.000 2.331 233 W HA 0.393 5.054 4.660 0.001 0.000 0.306 233 W C -0.101 176.709 176.519 0.485 0.000 1.162 233 W CA -0.986 56.517 57.345 0.262 0.000 1.232 233 W CB 0.795 30.293 29.460 0.063 0.000 1.235 233 W HN 0.209 nan 8.180 nan 0.000 0.479 234 L N 5.039 126.699 121.223 0.730 0.000 2.333 234 L HA 0.448 4.789 4.340 0.001 0.000 0.280 234 L C -0.775 176.355 176.870 0.434 0.000 1.004 234 L CA -1.217 53.953 54.840 0.551 0.000 0.820 234 L CB 0.548 42.783 42.059 0.293 0.000 1.247 234 L HN 0.370 nan 8.230 nan 0.000 0.416 235 Y N 3.820 124.186 120.300 0.110 0.000 2.620 235 Y HA 0.025 4.576 4.550 0.001 0.000 0.330 235 Y C 1.222 177.019 175.900 -0.171 0.000 1.186 235 Y CA 0.879 58.766 58.100 -0.355 0.000 1.467 235 Y CB 1.277 39.615 38.460 -0.204 0.000 1.262 235 Y HN 0.569 nan 8.280 nan 0.000 0.550 236 V N 5.171 124.659 119.914 -0.709 0.000 2.453 236 V HA -0.246 3.874 4.120 0.001 0.000 0.252 236 V C 1.688 177.512 176.094 -0.450 0.000 1.068 236 V CA 2.572 64.512 62.300 -0.600 0.000 1.070 236 V CB -0.144 31.135 31.823 -0.906 0.000 0.664 236 V HN 0.861 nan 8.190 nan 0.000 0.461 237 E N -0.479 119.446 120.200 -0.458 0.000 2.208 237 E HA -0.143 4.207 4.350 0.001 0.000 0.193 237 E C 1.934 178.524 176.600 -0.017 0.000 0.988 237 E CA 1.132 57.426 56.400 -0.177 0.000 0.828 237 E CB -0.336 29.364 29.700 0.000 0.000 0.763 237 E HN 0.676 nan 8.360 nan 0.000 0.478 238 D N -0.166 120.319 120.400 0.143 0.000 2.149 238 D HA -0.122 4.518 4.640 0.001 0.000 0.201 238 D C 1.880 178.362 176.300 0.304 0.000 0.972 238 D CA 0.774 54.965 54.000 0.318 0.000 0.835 238 D CB -0.228 40.837 40.800 0.443 0.000 0.966 238 D HN 0.430 nan 8.370 nan 0.000 0.476 239 H N 0.406 119.469 119.070 -0.011 0.000 2.321 239 H HA -0.061 4.496 4.556 0.001 0.000 0.300 239 H C 1.967 177.145 175.328 -0.249 0.000 1.087 239 H CA 1.212 57.152 56.048 -0.179 0.000 1.319 239 H CB 0.342 29.977 29.762 -0.212 0.000 1.379 239 H HN 0.059 nan 8.280 nan 0.000 0.501 240 A N 1.349 124.003 122.820 -0.277 0.000 1.908 240 A HA -0.204 4.116 4.320 0.001 0.000 0.218 240 A C 2.458 179.803 177.584 -0.398 0.000 1.181 240 A CA 1.579 53.384 52.037 -0.387 0.000 0.627 240 A CB -0.521 18.260 19.000 -0.365 0.000 0.818 240 A HN 0.449 nan 8.150 nan 0.000 0.445 241 R N -0.760 119.519 120.500 -0.368 0.000 2.081 241 R HA -0.069 4.272 4.340 0.001 0.000 0.235 241 R C 2.517 178.761 176.300 -0.094 0.000 1.131 241 R CA 1.181 57.093 56.100 -0.313 0.000 0.960 241 R CB -0.458 29.815 30.300 -0.044 0.000 0.856 241 R HN 0.526 nan 8.270 nan 0.000 0.436 242 A N 1.258 123.945 122.820 -0.222 0.000 1.902 242 A HA -0.126 4.195 4.320 0.001 0.000 0.217 242 A C 2.181 179.575 177.584 -0.317 0.000 1.181 242 A CA 1.130 52.809 52.037 -0.597 0.000 0.623 242 A CB -0.525 17.648 19.000 -1.378 0.000 0.818 242 A HN 0.168 nan 8.150 nan 0.000 0.443 243 L N -1.431 119.649 121.223 -0.240 0.000 2.046 243 L HA -0.213 4.128 4.340 0.001 0.000 0.208 243 L C 2.742 179.606 176.870 -0.009 0.000 1.077 243 L CA 1.697 56.479 54.840 -0.096 0.000 0.747 243 L CB -0.755 41.151 42.059 -0.256 0.000 0.896 243 L HN 0.607 nan 8.230 nan 0.000 0.432 244 H N -0.048 118.967 119.070 -0.091 0.000 2.423 244 H HA -0.175 4.382 4.556 0.001 0.000 0.297 244 H C 2.241 177.559 175.328 -0.018 0.000 1.075 244 H CA 1.564 57.605 56.048 -0.011 0.000 1.342 244 H CB 0.187 30.002 29.762 0.089 0.000 1.395 244 H HN 0.297 nan 8.280 nan 0.000 0.530 245 M N -0.045 119.550 119.600 -0.009 0.000 2.132 245 M HA -0.140 4.341 4.480 0.001 0.000 0.263 245 M C 2.183 178.373 176.300 -0.184 0.000 1.065 245 M CA 1.097 56.365 55.300 -0.054 0.000 1.122 245 M CB 0.076 32.677 32.600 0.001 0.000 1.365 245 M HN 0.077 nan 8.290 nan 0.000 0.411 246 V N -0.799 118.968 119.914 -0.245 0.000 2.307 246 V HA -0.224 3.897 4.120 0.001 0.000 0.245 246 V C 2.199 178.098 176.094 -0.325 0.000 1.045 246 V CA 1.724 63.802 62.300 -0.370 0.000 1.024 246 V CB -0.587 30.964 31.823 -0.454 0.000 0.651 246 V HN 0.460 nan 8.190 nan 0.000 0.449 247 V N -0.340 119.424 119.914 -0.250 0.000 2.626 247 V HA -0.224 3.896 4.120 0.001 0.000 0.252 247 V C 2.335 178.308 176.094 -0.202 0.000 1.067 247 V CA 2.757 64.947 62.300 -0.182 0.000 1.081 247 V CB -0.162 31.636 31.823 -0.042 0.000 0.686 247 V HN 0.700 nan 8.190 nan 0.000 0.468 248 T N -0.682 113.717 114.554 -0.259 0.000 2.939 248 T HA 0.037 4.387 4.350 0.001 0.000 0.254 248 T C 1.534 176.164 174.700 -0.117 0.000 1.041 248 T CA 1.019 62.994 62.100 -0.209 0.000 1.142 248 T CB -0.007 68.696 68.868 -0.276 0.000 0.874 248 T HN 0.436 nan 8.240 nan 0.000 0.452 249 E N 0.620 120.747 120.200 -0.121 0.000 2.511 249 E HA 0.250 4.601 4.350 0.001 0.000 0.209 249 E C 1.070 177.623 176.600 -0.078 0.000 0.986 249 E CA -0.135 56.219 56.400 -0.076 0.000 0.974 249 E CB 0.240 29.903 29.700 -0.061 0.000 1.030 249 E HN 0.391 nan 8.360 nan 0.000 0.490 250 G N 1.661 110.384 108.800 -0.128 0.000 2.554 250 G HA2 0.028 3.989 3.960 0.001 0.000 0.238 250 G HA3 0.028 3.989 3.960 0.001 0.000 0.238 250 G C -0.090 174.849 174.900 0.066 0.000 1.259 250 G CA -0.228 44.837 45.100 -0.059 0.000 0.843 250 G HN -0.051 nan 8.290 nan 0.000 0.582 251 K N 1.123 121.638 120.400 0.191 0.000 2.183 251 K HA 0.540 4.860 4.320 0.001 0.000 0.274 251 K C 0.507 177.159 176.600 0.086 0.000 1.009 251 K CA -0.626 55.734 56.287 0.120 0.000 0.888 251 K CB 0.937 33.510 32.500 0.122 0.000 1.078 251 K HN 0.563 nan 8.250 nan 0.000 0.459 252 A N 2.637 125.491 122.820 0.056 0.000 2.540 252 A HA 0.337 4.657 4.320 0.001 0.000 0.239 252 A C 1.160 178.758 177.584 0.023 0.000 1.061 252 A CA 0.945 53.005 52.037 0.040 0.000 0.758 252 A CB -0.554 18.473 19.000 0.044 0.000 0.991 252 A HN 1.163 nan 8.150 nan 0.000 0.502 253 G N 0.966 109.773 108.800 0.012 0.000 2.179 253 G HA2 -0.182 3.779 3.960 0.001 0.000 0.260 253 G HA3 -0.182 3.779 3.960 0.001 0.000 0.260 253 G C 0.081 174.954 174.900 -0.044 0.000 0.977 253 G CA 0.488 45.584 45.100 -0.006 0.000 0.641 253 G HN 0.812 nan 8.290 nan 0.000 0.533 254 E N 0.415 120.567 120.200 -0.081 0.000 2.250 254 E HA 0.644 4.995 4.350 0.001 0.000 0.269 254 E C -0.168 176.238 176.600 -0.323 0.000 1.018 254 E CA -0.073 56.180 56.400 -0.246 0.000 0.873 254 E CB 1.355 30.824 29.700 -0.385 0.000 1.134 254 E HN 0.143 nan 8.360 nan 0.000 0.403 255 T N 1.579 115.871 114.554 -0.438 0.000 2.841 255 T HA 0.531 4.882 4.350 0.001 0.000 0.283 255 T C -1.065 173.353 174.700 -0.470 0.000 1.000 255 T CA -0.511 61.423 62.100 -0.277 0.000 0.977 255 T CB 0.377 69.207 68.868 -0.063 0.000 0.979 255 T HN 0.210 nan 8.240 nan 0.000 0.446 256 Y N 1.775 122.100 120.300 0.042 0.000 2.346 256 Y HA 0.426 4.976 4.550 0.001 0.000 0.332 256 Y C 0.280 176.205 175.900 0.041 0.000 0.985 256 Y CA -1.228 56.890 58.100 0.031 0.000 1.112 256 Y CB 1.200 39.648 38.460 -0.019 0.000 1.170 256 Y HN 0.463 nan 8.280 nan 0.000 0.447 257 N N 3.248 122.067 118.700 0.199 0.000 2.530 257 N HA 0.503 5.244 4.740 0.001 0.000 0.277 257 N C -0.900 174.668 175.510 0.097 0.000 1.168 257 N CA -0.093 53.048 53.050 0.151 0.000 0.979 257 N CB 0.905 39.484 38.487 0.154 0.000 1.141 257 N HN 0.563 nan 8.380 nan 0.000 0.459 258 I N 0.327 120.902 120.570 0.008 0.000 2.498 258 I HA 0.672 4.843 4.170 0.001 0.000 0.290 258 I C 0.502 176.597 176.117 -0.037 0.000 1.032 258 I CA -0.661 60.572 61.300 -0.113 0.000 1.073 258 I CB 2.102 39.915 38.000 -0.311 0.000 1.251 258 I HN 0.488 nan 8.210 nan 0.000 0.426 259 G N 2.564 111.452 108.800 0.146 0.000 2.466 259 G HA2 0.443 4.404 3.960 0.001 0.000 0.291 259 G HA3 0.443 4.404 3.960 0.001 0.000 0.291 259 G C -0.333 174.806 174.900 0.398 0.000 1.460 259 G CA -0.186 45.030 45.100 0.193 0.000 0.791 259 G HN 0.739 nan 8.290 nan 0.000 0.505 260 G N -1.044 107.948 108.800 0.320 0.000 3.575 260 G HA2 0.424 4.385 3.960 0.001 0.000 0.273 260 G HA3 0.424 4.385 3.960 0.001 0.000 0.273 260 G C 0.530 175.630 174.900 0.334 0.000 1.053 260 G CA 0.117 45.420 45.100 0.339 0.000 0.803 260 G HN 1.039 nan 8.290 nan 0.000 0.528 261 H N 0.506 119.657 119.070 0.136 0.000 2.672 261 H HA -0.118 4.439 4.556 0.001 0.000 0.325 261 H C -0.449 174.926 175.328 0.078 0.000 1.158 261 H CA 0.824 56.922 56.048 0.084 0.000 1.134 261 H CB -1.360 28.442 29.762 0.066 0.000 1.553 261 H HN 0.387 nan 8.280 nan 0.000 0.419 262 N N 1.971 120.755 118.700 0.141 0.000 2.886 262 N HA 0.086 4.826 4.740 0.001 0.000 0.285 262 N C -0.106 175.418 175.510 0.023 0.000 1.706 262 N CA -0.242 52.878 53.050 0.116 0.000 0.904 262 N CB 0.721 39.332 38.487 0.207 0.000 1.224 262 N HN 0.481 nan 8.380 nan 0.000 0.488 263 E N 1.211 121.407 120.200 -0.006 0.000 2.376 263 E HA 0.150 4.501 4.350 0.001 0.000 0.266 263 E C -0.091 176.484 176.600 -0.042 0.000 1.009 263 E CA 0.258 56.627 56.400 -0.051 0.000 0.902 263 E CB 0.860 30.521 29.700 -0.064 0.000 0.972 263 E HN 0.034 nan 8.360 nan 0.000 0.439 264 K N 2.471 122.859 120.400 -0.020 0.000 2.502 264 K HA 0.346 4.667 4.320 0.001 0.000 0.257 264 K C -0.770 175.873 176.600 0.072 0.000 0.938 264 K CA -0.801 55.486 56.287 0.001 0.000 0.819 264 K CB 2.103 34.548 32.500 -0.092 0.000 1.333 264 K HN 0.275 nan 8.250 nan 0.000 0.434 265 K N 1.525 121.967 120.400 0.071 0.000 2.174 265 K HA 0.197 4.518 4.320 0.001 0.000 0.275 265 K C 0.942 177.623 176.600 0.136 0.000 1.015 265 K CA -0.533 55.817 56.287 0.106 0.000 0.933 265 K CB 0.682 33.249 32.500 0.111 0.000 1.025 265 K HN 0.373 nan 8.250 nan 0.000 0.463 266 N N 1.702 120.496 118.700 0.157 0.000 2.060 266 N HA -0.216 4.524 4.740 0.001 0.000 0.195 266 N C 1.550 177.099 175.510 0.064 0.000 1.028 266 N CA 1.162 54.298 53.050 0.144 0.000 0.861 266 N CB -0.264 38.311 38.487 0.147 0.000 1.029 266 N HN 0.441 nan 8.380 nan 0.000 0.428 267 L N 1.434 122.702 121.223 0.075 0.000 2.079 267 L HA -0.156 4.184 4.340 0.001 0.000 0.210 267 L C 1.773 178.699 176.870 0.093 0.000 1.081 267 L CA 1.774 56.624 54.840 0.018 0.000 0.752 267 L CB -0.817 41.318 42.059 0.127 0.000 0.896 267 L HN 0.092 nan 8.230 nan 0.000 0.433 268 D N -1.468 119.041 120.400 0.181 0.000 2.144 268 D HA -0.161 4.480 4.640 0.001 0.000 0.200 268 D C 2.106 178.504 176.300 0.163 0.000 0.978 268 D CA 1.295 55.433 54.000 0.230 0.000 0.833 268 D CB 0.082 40.973 40.800 0.152 0.000 0.961 268 D HN 0.200 nan 8.370 nan 0.000 0.470 269 V N -0.206 119.751 119.914 0.071 0.000 2.343 269 V HA -0.193 3.928 4.120 0.001 0.000 0.247 269 V C 2.565 178.650 176.094 -0.014 0.000 1.051 269 V CA 1.227 63.540 62.300 0.022 0.000 1.036 269 V CB -0.282 31.469 31.823 -0.119 0.000 0.654 269 V HN 0.159 nan 8.190 nan 0.000 0.451 270 V N -0.813 119.056 119.914 -0.075 0.000 2.358 270 V HA -0.245 3.876 4.120 0.001 0.000 0.246 270 V C 2.149 178.178 176.094 -0.109 0.000 1.047 270 V CA 2.140 64.343 62.300 -0.162 0.000 1.035 270 V CB -0.752 30.898 31.823 -0.288 0.000 0.658 270 V HN 0.456 nan 8.190 nan 0.000 0.452 271 F N 0.473 120.418 119.950 -0.008 0.000 2.171 271 F HA -0.210 4.317 4.527 0.001 0.000 0.300 271 F C 2.634 178.438 175.800 0.006 0.000 1.090 271 F CA 1.808 59.812 58.000 0.007 0.000 1.293 271 F CB -0.563 38.451 39.000 0.023 0.000 1.013 271 F HN 0.098 nan 8.300 nan 0.000 0.486 272 T N 0.585 115.258 114.554 0.198 0.000 2.746 272 T HA -0.172 4.179 4.350 0.001 0.000 0.267 272 T C 1.981 176.701 174.700 0.033 0.000 1.039 272 T CA 1.329 63.496 62.100 0.112 0.000 1.142 272 T CB -0.363 68.583 68.868 0.130 0.000 0.866 272 T HN 0.180 nan 8.240 nan 0.000 0.444 273 I N 0.507 121.070 120.570 -0.011 0.000 2.252 273 I HA -0.172 3.998 4.170 0.001 0.000 0.245 273 I C 2.609 178.685 176.117 -0.070 0.000 1.102 273 I CA 0.797 62.051 61.300 -0.076 0.000 1.385 273 I CB -0.370 37.554 38.000 -0.126 0.000 1.064 273 I HN 0.323 nan 8.210 nan 0.000 0.414 274 C N 0.661 119.955 119.300 -0.010 0.000 2.425 274 C HA -0.166 4.295 4.460 0.001 0.000 0.277 274 C C 2.409 177.459 174.990 0.101 0.000 1.280 274 C CA 0.789 59.840 59.018 0.055 0.000 1.744 274 C CB -1.015 26.811 27.740 0.143 0.000 1.989 274 C HN 0.521 nan 8.230 nan 0.000 0.491 275 D N 0.534 120.993 120.400 0.099 0.000 2.144 275 D HA -0.069 4.571 4.640 0.001 0.000 0.200 275 D C 1.954 178.281 176.300 0.045 0.000 0.978 275 D CA 0.885 54.935 54.000 0.083 0.000 0.833 275 D CB -0.365 40.478 40.800 0.071 0.000 0.961 275 D HN 0.230 nan 8.370 nan 0.000 0.470 276 L N 0.464 121.690 121.223 0.005 0.000 2.056 276 L HA -0.069 4.272 4.340 0.001 0.000 0.207 276 L C 2.379 179.228 176.870 -0.035 0.000 1.078 276 L CA 1.161 55.987 54.840 -0.022 0.000 0.749 276 L CB -0.707 41.322 42.059 -0.051 0.000 0.901 276 L HN 0.066 nan 8.230 nan 0.000 0.433 277 L N -1.200 119.966 121.223 -0.095 0.000 2.156 277 L HA -0.171 4.170 4.340 0.001 0.000 0.208 277 L C 2.047 178.974 176.870 0.095 0.000 1.095 277 L CA 0.751 55.477 54.840 -0.190 0.000 0.770 277 L CB -0.591 41.022 42.059 -0.743 0.000 0.914 277 L HN 0.224 nan 8.230 nan 0.000 0.439 278 D N -0.129 120.400 120.400 0.215 0.000 2.178 278 D HA -0.211 4.429 4.640 0.001 0.000 0.201 278 D C 2.025 178.405 176.300 0.132 0.000 0.980 278 D CA 1.061 55.212 54.000 0.253 0.000 0.842 278 D CB 0.158 41.065 40.800 0.179 0.000 0.948 278 D HN 0.415 nan 8.370 nan 0.000 0.472 279 E N 0.045 120.293 120.200 0.081 0.000 2.042 279 E HA -0.055 4.296 4.350 0.001 0.000 0.189 279 E C 2.193 178.816 176.600 0.039 0.000 0.974 279 E CA 0.359 56.786 56.400 0.046 0.000 0.806 279 E CB 0.098 29.813 29.700 0.026 0.000 0.769 279 E HN 0.195 nan 8.360 nan 0.000 0.451 280 I N 0.585 121.172 120.570 0.028 0.000 2.406 280 I HA -0.086 4.085 4.170 0.001 0.000 0.249 280 I C 0.704 176.841 176.117 0.033 0.000 1.122 280 I CA 0.482 61.792 61.300 0.016 0.000 1.431 280 I CB 0.663 38.658 38.000 -0.008 0.000 1.087 280 I HN -0.067 nan 8.210 nan 0.000 0.424 281 V N 2.895 122.850 119.914 0.068 0.000 2.468 281 V HA 0.239 4.360 4.120 0.001 0.000 0.256 281 V C -2.321 173.900 176.094 0.212 0.000 0.998 281 V CA -1.274 61.092 62.300 0.110 0.000 1.114 281 V CB -0.009 31.867 31.823 0.089 0.000 1.378 281 V HN 0.087 nan 8.190 nan 0.000 0.573 282 P HA 0.200 nan 4.420 nan 0.000 0.266 282 P C -0.544 176.773 177.300 0.029 0.000 1.195 282 P CA 0.288 63.447 63.100 0.098 0.000 0.768 282 P CB 1.246 32.977 31.700 0.052 0.000 0.838 283 K N 0.464 120.824 120.400 -0.067 0.000 2.213 283 K HA 0.694 5.015 4.320 0.001 0.000 0.254 283 K C 1.006 177.536 176.600 -0.115 0.000 1.062 283 K CA -0.895 55.326 56.287 -0.111 0.000 0.884 283 K CB 0.165 32.549 32.500 -0.194 0.000 1.437 283 K HN 0.055 nan 8.250 nan 0.000 0.464 284 A N 0.358 123.115 122.820 -0.105 0.000 1.978 284 A HA -0.059 4.262 4.320 0.001 0.000 0.220 284 A C 1.010 178.539 177.584 -0.091 0.000 1.170 284 A CA 2.075 54.063 52.037 -0.081 0.000 0.636 284 A CB -1.015 17.945 19.000 -0.067 0.000 0.810 284 A HN 0.800 nan 8.150 nan 0.000 0.448 285 T N -4.087 110.383 114.554 -0.139 0.000 2.916 285 T HA 0.558 4.908 4.350 0.001 0.000 0.292 285 T C -0.122 174.466 174.700 -0.187 0.000 1.064 285 T CA 0.028 62.052 62.100 -0.127 0.000 1.011 285 T CB 1.399 70.202 68.868 -0.108 0.000 1.152 285 T HN 0.214 nan 8.240 nan 0.000 0.510 286 S N -0.432 115.204 115.700 -0.107 0.000 2.576 286 S HA 0.216 4.687 4.470 0.001 0.000 0.276 286 S C 0.513 175.048 174.600 -0.108 0.000 1.339 286 S CA -0.462 57.695 58.200 -0.071 0.000 1.039 286 S CB -0.178 63.040 63.200 0.030 0.000 0.902 286 S HN 0.637 nan 8.310 nan 0.000 0.516 287 Y N 2.877 123.181 120.300 0.008 0.000 2.421 287 Y HA -0.004 4.547 4.550 0.001 0.000 0.292 287 Y C 2.386 178.276 175.900 -0.017 0.000 1.136 287 Y CA 0.997 59.089 58.100 -0.013 0.000 1.255 287 Y CB -0.145 38.302 38.460 -0.022 0.000 0.991 287 Y HN 0.648 nan 8.280 nan 0.000 0.552 288 R N 0.290 120.880 120.500 0.150 0.000 2.159 288 R HA -0.188 4.153 4.340 0.001 0.000 0.237 288 R C 1.699 178.029 176.300 0.050 0.000 1.131 288 R CA 1.513 57.683 56.100 0.117 0.000 0.982 288 R CB -0.348 30.100 30.300 0.247 0.000 0.868 288 R HN 0.501 nan 8.270 nan 0.000 0.453 289 E N 0.629 120.849 120.200 0.033 0.000 2.401 289 E HA -0.199 4.152 4.350 0.001 0.000 0.199 289 E C 1.497 178.088 176.600 -0.016 0.000 1.023 289 E CA 0.787 57.192 56.400 0.008 0.000 0.859 289 E CB 0.082 29.774 29.700 -0.013 0.000 0.780 289 E HN 0.463 nan 8.360 nan 0.000 0.523 290 Q N 0.047 119.834 119.800 -0.021 0.000 2.425 290 Q HA 0.114 4.455 4.340 0.001 0.000 0.204 290 Q C 0.345 176.291 176.000 -0.089 0.000 0.933 290 Q CA -0.064 55.715 55.803 -0.041 0.000 0.939 290 Q CB 0.407 29.136 28.738 -0.015 0.000 1.044 290 Q HN 0.247 nan 8.270 nan 0.000 0.513 291 I N 1.692 122.187 120.570 -0.126 0.000 2.683 291 I HA -0.044 4.127 4.170 0.001 0.000 0.286 291 I C -0.154 175.825 176.117 -0.230 0.000 1.175 291 I CA 0.705 61.863 61.300 -0.237 0.000 1.429 291 I CB 0.643 38.439 38.000 -0.340 0.000 1.371 291 I HN -0.044 nan 8.210 nan 0.000 0.569 292 T N 5.315 119.707 114.554 -0.272 0.000 2.921 292 T HA 0.372 4.722 4.350 0.001 0.000 0.297 292 T C -0.832 173.734 174.700 -0.223 0.000 1.013 292 T CA -0.578 61.415 62.100 -0.179 0.000 0.990 292 T CB 0.884 69.712 68.868 -0.066 0.000 1.023 292 T HN 0.128 nan 8.240 nan 0.000 0.447 293 Y N 2.386 122.701 120.300 0.025 0.000 2.404 293 Y HA 0.472 5.022 4.550 0.001 0.000 0.344 293 Y C 0.846 176.786 175.900 0.067 0.000 0.995 293 Y CA -0.583 57.546 58.100 0.049 0.000 1.201 293 Y CB 0.537 39.022 38.460 0.042 0.000 1.151 293 Y HN 0.506 nan 8.280 nan 0.000 0.517 294 V N 0.187 120.241 119.914 0.233 0.000 3.166 294 V HA 0.918 5.039 4.120 0.001 0.000 0.317 294 V C 0.267 176.460 176.094 0.165 0.000 1.136 294 V CA -1.634 60.779 62.300 0.187 0.000 1.035 294 V CB 1.150 33.100 31.823 0.211 0.000 1.110 294 V HN 0.799 nan 8.190 nan 0.000 0.450 295 A N 1.158 124.022 122.820 0.074 0.000 2.565 295 A HA 0.242 4.563 4.320 0.001 0.000 0.237 295 A C 0.247 177.803 177.584 -0.046 0.000 1.053 295 A CA 0.429 52.469 52.037 0.005 0.000 0.755 295 A CB -0.561 18.408 19.000 -0.051 0.000 0.980 295 A HN 1.050 nan 8.150 nan 0.000 0.506 296 D N 0.495 120.882 120.400 -0.023 0.000 2.368 296 D HA 0.125 4.766 4.640 0.001 0.000 0.240 296 D C 0.753 176.902 176.300 -0.252 0.000 1.169 296 D CA -0.054 53.927 54.000 -0.033 0.000 0.906 296 D CB 0.474 41.321 40.800 0.078 0.000 1.187 296 D HN 0.554 nan 8.370 nan 0.000 0.435 297 R N 2.479 122.743 120.500 -0.394 0.000 2.442 297 R HA 0.233 4.574 4.340 0.001 0.000 0.291 297 R C -2.237 173.955 176.300 -0.181 0.000 1.069 297 R CA -1.181 54.630 56.100 -0.482 0.000 1.022 297 R CB 0.346 30.273 30.300 -0.621 0.000 0.976 297 R HN 0.235 nan 8.270 nan 0.000 0.443 298 P HA 0.073 nan 4.420 nan 0.000 0.267 298 P C 0.021 177.309 177.300 -0.020 0.000 1.205 298 P CA 0.722 63.780 63.100 -0.071 0.000 0.765 298 P CB 0.971 32.622 31.700 -0.082 0.000 0.828 299 G N 1.698 110.513 108.800 0.025 0.000 2.166 299 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 299 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 299 G C 0.281 175.256 174.900 0.126 0.000 0.986 299 G CA 0.043 45.178 45.100 0.058 0.000 0.683 299 G HN 0.817 nan 8.290 nan 0.000 0.527 300 H N 1.252 120.329 119.070 0.011 0.000 3.192 300 H HA 0.133 4.690 4.556 0.001 0.000 0.295 300 H C -0.233 175.110 175.328 0.025 0.000 0.943 300 H CA -0.134 55.933 56.048 0.031 0.000 1.416 300 H CB 0.399 30.182 29.762 0.036 0.000 1.434 300 H HN 0.216 nan 8.280 nan 0.000 0.565 301 D N 5.337 125.880 120.400 0.239 0.000 2.348 301 D HA 0.019 4.659 4.640 0.001 0.000 0.253 301 D C 1.036 177.194 176.300 -0.237 0.000 1.161 301 D CA -0.055 53.956 54.000 0.018 0.000 0.876 301 D CB 0.985 41.810 40.800 0.042 0.000 1.160 301 D HN 0.646 nan 8.370 nan 0.000 0.459 302 R N 1.809 122.194 120.500 -0.192 0.000 2.240 302 R HA 0.040 4.381 4.340 0.001 0.000 0.203 302 R C 0.774 177.015 176.300 -0.098 0.000 1.011 302 R CA 0.323 56.305 56.100 -0.197 0.000 1.007 302 R CB 0.519 30.760 30.300 -0.097 0.000 0.911 302 R HN 0.297 nan 8.270 nan 0.000 0.468 303 R N 0.216 120.623 120.500 -0.155 0.000 2.572 303 R HA 0.175 4.516 4.340 0.001 0.000 0.273 303 R C -2.035 174.214 176.300 -0.085 0.000 1.168 303 R CA -0.467 55.543 56.100 -0.150 0.000 1.021 303 R CB 0.987 31.222 30.300 -0.109 0.000 1.249 303 R HN -0.188 nan 8.270 nan 0.000 0.423 304 Y N 1.752 122.001 120.300 -0.084 0.000 2.393 304 Y HA 0.799 5.350 4.550 0.001 0.000 0.341 304 Y C -0.202 175.545 175.900 -0.255 0.000 0.988 304 Y CA -1.204 56.842 58.100 -0.090 0.000 1.078 304 Y CB 2.577 41.113 38.460 0.128 0.000 1.203 304 Y HN 0.713 nan 8.280 nan 0.000 0.453 305 A N 4.210 126.845 122.820 -0.308 0.000 2.485 305 A HA 0.630 4.951 4.320 0.001 0.000 0.285 305 A C -1.678 175.756 177.584 -0.250 0.000 1.045 305 A CA -0.521 51.361 52.037 -0.258 0.000 0.792 305 A CB 0.698 19.531 19.000 -0.277 0.000 1.307 305 A HN 0.527 nan 8.150 nan 0.000 0.406 306 I N 2.234 122.738 120.570 -0.110 0.000 2.385 306 I HA 0.279 4.450 4.170 0.001 0.000 0.294 306 I C -0.463 175.508 176.117 -0.243 0.000 0.988 306 I CA -0.092 61.184 61.300 -0.042 0.000 1.265 306 I CB 1.726 39.742 38.000 0.027 0.000 1.388 306 I HN 0.714 nan 8.210 nan 0.000 0.480 307 D N 5.899 126.254 120.400 -0.075 0.000 2.396 307 D HA 0.361 5.002 4.640 0.001 0.000 0.225 307 D C 0.265 176.646 176.300 0.135 0.000 1.121 307 D CA -0.310 53.706 54.000 0.027 0.000 0.853 307 D CB 1.420 42.276 40.800 0.093 0.000 1.043 307 D HN 0.586 nan 8.370 nan 0.000 0.500 308 A N 3.102 126.092 122.820 0.283 0.000 2.462 308 A HA 0.375 4.696 4.320 0.001 0.000 0.261 308 A C 1.784 179.566 177.584 0.330 0.000 1.323 308 A CA 0.253 52.485 52.037 0.325 0.000 0.913 308 A CB -0.104 19.149 19.000 0.422 0.000 1.028 308 A HN 0.605 nan 8.150 nan 0.000 0.511 309 G N 0.748 109.713 108.800 0.275 0.000 2.440 309 G HA2 -0.299 3.661 3.960 0.001 0.000 0.218 309 G HA3 -0.299 3.661 3.960 0.001 0.000 0.218 309 G C 1.580 176.584 174.900 0.175 0.000 1.154 309 G CA 1.233 46.446 45.100 0.189 0.000 0.767 309 G HN 0.581 nan 8.290 nan 0.000 0.552 310 K N 0.049 120.558 120.400 0.181 0.000 2.002 310 K HA 0.019 4.339 4.320 0.001 0.000 0.209 310 K C 2.405 179.157 176.600 0.253 0.000 1.048 310 K CA 1.279 57.681 56.287 0.191 0.000 0.930 310 K CB -0.304 32.300 32.500 0.173 0.000 0.714 310 K HN 0.330 nan 8.250 nan 0.000 0.438 311 I N 0.614 121.362 120.570 0.297 0.000 2.493 311 I HA -0.242 3.929 4.170 0.001 0.000 0.254 311 I C 2.241 178.500 176.117 0.237 0.000 1.160 311 I CA 1.080 62.530 61.300 0.250 0.000 1.445 311 I CB -0.093 38.016 38.000 0.182 0.000 1.086 311 I HN 0.277 nan 8.210 nan 0.000 0.433 312 S N 1.602 117.458 115.700 0.261 0.000 2.345 312 S HA -0.222 4.248 4.470 0.001 0.000 0.220 312 S C 2.175 176.855 174.600 0.133 0.000 1.031 312 S CA 1.575 59.898 58.200 0.206 0.000 0.996 312 S CB -0.250 63.050 63.200 0.167 0.000 0.882 312 S HN 0.629 nan 8.310 nan 0.000 0.445 313 R N 0.371 120.945 120.500 0.122 0.000 2.193 313 R HA 0.189 4.529 4.340 0.001 0.000 0.213 313 R C 1.941 178.298 176.300 0.094 0.000 1.055 313 R CA 1.304 57.459 56.100 0.091 0.000 0.995 313 R CB -0.332 30.016 30.300 0.080 0.000 0.893 313 R HN 0.436 nan 8.270 nan 0.000 0.459 314 E N 0.760 121.033 120.200 0.122 0.000 2.166 314 E HA 0.112 4.463 4.350 0.001 0.000 0.192 314 E C 1.661 178.308 176.600 0.079 0.000 0.967 314 E CA 0.542 57.013 56.400 0.120 0.000 0.840 314 E CB 0.335 30.154 29.700 0.197 0.000 0.795 314 E HN 0.287 nan 8.360 nan 0.000 0.470 315 L N -1.096 120.164 121.223 0.060 0.000 2.701 315 L HA 0.304 4.645 4.340 0.001 0.000 0.238 315 L C 1.203 178.120 176.870 0.078 0.000 1.106 315 L CA 0.333 55.186 54.840 0.022 0.000 0.898 315 L CB 0.666 42.675 42.059 -0.084 0.000 1.188 315 L HN 0.264 nan 8.230 nan 0.000 0.508 316 G N 0.248 109.110 108.800 0.104 0.000 2.143 316 G HA2 -0.320 3.641 3.960 0.001 0.000 0.248 316 G HA3 -0.320 3.641 3.960 0.001 0.000 0.248 316 G C -0.108 174.862 174.900 0.117 0.000 0.991 316 G CA 0.151 45.305 45.100 0.090 0.000 0.689 316 G HN 0.398 nan 8.290 nan 0.000 0.522 317 W N 1.269 122.569 121.300 0.001 0.000 2.190 317 W HA 0.644 5.305 4.660 0.001 0.000 0.330 317 W C 0.059 176.596 176.519 0.030 0.000 1.299 317 W CA -0.200 57.150 57.345 0.009 0.000 1.215 317 W CB 0.684 30.142 29.460 -0.003 0.000 1.147 317 W HN -0.022 nan 8.180 nan 0.000 0.563 318 K N 6.819 126.532 120.400 -1.144 0.000 2.525 318 K HA 0.302 4.622 4.320 0.001 0.000 0.254 318 K C -2.653 173.181 176.600 -1.277 0.000 0.934 318 K CA -1.819 53.799 56.287 -1.116 0.000 0.802 318 K CB 1.939 34.162 32.500 -0.461 0.000 1.295 318 K HN 0.319 nan 8.250 nan 0.000 0.433 319 P HA 0.234 nan 4.420 nan 0.000 0.275 319 P C 0.399 177.574 177.300 -0.209 0.000 1.228 319 P CA -0.333 62.510 63.100 -0.428 0.000 0.786 319 P CB 0.972 32.588 31.700 -0.140 0.000 0.927 320 L N -0.075 121.102 121.223 -0.076 0.000 2.354 320 L HA 0.118 4.459 4.340 0.001 0.000 0.212 320 L C 1.288 178.135 176.870 -0.039 0.000 1.091 320 L CA 0.630 55.437 54.840 -0.055 0.000 0.828 320 L CB -0.308 41.739 42.059 -0.021 0.000 0.973 320 L HN 0.332 nan 8.230 nan 0.000 0.461 321 E N 0.871 121.062 120.200 -0.014 0.000 2.250 321 E HA 0.326 4.677 4.350 0.001 0.000 0.265 321 E C -0.105 176.520 176.600 0.041 0.000 1.033 321 E CA -0.094 56.279 56.400 -0.045 0.000 0.888 321 E CB 1.583 31.183 29.700 -0.166 0.000 1.151 321 E HN 0.025 nan 8.360 nan 0.000 0.412 322 T N -2.413 112.168 114.554 0.044 0.000 2.949 322 T HA 0.305 4.656 4.350 0.001 0.000 0.287 322 T C 0.773 175.593 174.700 0.200 0.000 1.034 322 T CA -0.744 61.431 62.100 0.124 0.000 1.018 322 T CB 0.634 69.549 68.868 0.080 0.000 1.135 322 T HN 0.338 nan 8.240 nan 0.000 0.532 323 F N 0.665 120.699 119.950 0.140 0.000 2.171 323 F HA 0.022 4.550 4.527 0.001 0.000 0.300 323 F C 2.384 178.233 175.800 0.080 0.000 1.090 323 F CA 1.822 59.914 58.000 0.154 0.000 1.293 323 F CB -0.292 38.769 39.000 0.102 0.000 1.013 323 F HN 0.914 nan 8.300 nan 0.000 0.486 324 E N -0.065 120.149 120.200 0.024 0.000 2.038 324 E HA -0.247 4.103 4.350 0.001 0.000 0.195 324 E C 2.314 178.835 176.600 -0.133 0.000 1.000 324 E CA 1.938 58.292 56.400 -0.077 0.000 0.803 324 E CB -0.266 29.442 29.700 0.013 0.000 0.750 324 E HN 0.501 nan 8.360 nan 0.000 0.448 325 S N -0.468 115.178 115.700 -0.091 0.000 2.383 325 S HA -0.039 4.432 4.470 0.001 0.000 0.227 325 S C 2.162 176.642 174.600 -0.201 0.000 1.026 325 S CA 0.950 59.076 58.200 -0.124 0.000 0.981 325 S CB -0.573 62.561 63.200 -0.110 0.000 0.818 325 S HN 0.380 nan 8.310 nan 0.000 0.472 326 G N 1.496 110.170 108.800 -0.210 0.000 2.402 326 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 326 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 326 G C 1.341 176.261 174.900 0.034 0.000 1.162 326 G CA 0.772 45.708 45.100 -0.273 0.000 0.777 326 G HN 0.488 nan 8.290 nan 0.000 0.539 327 I N 0.561 121.032 120.570 -0.165 0.000 2.394 327 I HA 0.005 4.175 4.170 0.001 0.000 0.251 327 I C 2.595 178.647 176.117 -0.108 0.000 1.136 327 I CA 1.036 62.182 61.300 -0.257 0.000 1.425 327 I CB -0.215 37.267 38.000 -0.863 0.000 1.079 327 I HN 0.159 nan 8.210 nan 0.000 0.425 328 R N 0.406 120.835 120.500 -0.119 0.000 2.075 328 R HA -0.144 4.197 4.340 0.001 0.000 0.232 328 R C 2.238 178.539 176.300 0.001 0.000 1.126 328 R CA 1.337 57.401 56.100 -0.059 0.000 0.963 328 R CB -0.137 30.123 30.300 -0.067 0.000 0.858 328 R HN 0.270 nan 8.270 nan 0.000 0.435 329 K N -0.560 119.837 120.400 -0.004 0.000 2.097 329 K HA -0.076 4.244 4.320 0.001 0.000 0.206 329 K C 1.951 178.665 176.600 0.190 0.000 1.049 329 K CA 1.899 58.221 56.287 0.058 0.000 0.933 329 K CB -0.007 32.477 32.500 -0.027 0.000 0.717 329 K HN 0.234 nan 8.250 nan 0.000 0.442 330 T N 0.973 115.672 114.554 0.243 0.000 2.737 330 T HA -0.099 4.251 4.350 0.001 0.000 0.265 330 T C 2.039 176.965 174.700 0.376 0.000 1.038 330 T CA 1.120 63.432 62.100 0.353 0.000 1.144 330 T CB -0.184 68.929 68.868 0.409 0.000 0.866 330 T HN -0.064 nan 8.240 nan 0.000 0.434 331 V N 1.765 121.802 119.914 0.205 0.000 2.295 331 V HA -0.195 3.926 4.120 0.001 0.000 0.246 331 V C 2.497 178.677 176.094 0.144 0.000 1.049 331 V CA 1.754 64.138 62.300 0.141 0.000 1.024 331 V CB -0.639 31.194 31.823 0.015 0.000 0.648 331 V HN 0.567 nan 8.190 nan 0.000 0.447 332 E N -1.334 118.930 120.200 0.107 0.000 2.110 332 E HA -0.289 4.062 4.350 0.001 0.000 0.193 332 E C 1.934 178.565 176.600 0.052 0.000 0.988 332 E CA 1.643 58.078 56.400 0.058 0.000 0.804 332 E CB -0.250 29.475 29.700 0.041 0.000 0.745 332 E HN 0.775 nan 8.360 nan 0.000 0.458 333 W N 0.543 121.810 121.300 -0.055 0.000 2.358 333 W HA -0.220 4.440 4.660 0.001 0.000 0.303 333 W C 1.655 178.009 176.519 -0.274 0.000 1.208 333 W CA 1.476 58.703 57.345 -0.196 0.000 1.274 333 W CB -0.327 28.960 29.460 -0.288 0.000 1.138 333 W HN 0.051 nan 8.180 nan 0.000 0.515 334 Y N 0.030 120.387 120.300 0.093 0.000 2.242 334 Y HA -0.198 4.353 4.550 0.001 0.000 0.291 334 Y C 2.385 178.178 175.900 -0.179 0.000 1.137 334 Y CA 1.690 59.764 58.100 -0.044 0.000 1.181 334 Y CB -0.849 37.661 38.460 0.083 0.000 0.989 334 Y HN -0.109 nan 8.280 nan 0.000 0.527 335 L N -1.156 120.060 121.223 -0.012 0.000 2.131 335 L HA -0.200 4.141 4.340 0.001 0.000 0.210 335 L C 2.390 179.168 176.870 -0.154 0.000 1.092 335 L CA 1.150 55.952 54.840 -0.064 0.000 0.759 335 L CB -0.519 41.514 42.059 -0.042 0.000 0.903 335 L HN 0.199 nan 8.230 nan 0.000 0.435 336 A N -1.396 121.265 122.820 -0.265 0.000 2.238 336 A HA 0.047 4.367 4.320 0.001 0.000 0.210 336 A C 1.048 178.356 177.584 -0.459 0.000 1.179 336 A CA 0.311 52.157 52.037 -0.319 0.000 0.827 336 A CB -0.064 18.750 19.000 -0.311 0.000 0.856 336 A HN 0.362 nan 8.150 nan 0.000 0.488 337 N N 0.454 118.765 118.700 -0.649 0.000 2.598 337 N HA 0.025 4.766 4.740 0.001 0.000 0.309 337 N C 0.956 176.265 175.510 -0.335 0.000 1.645 337 N CA 0.760 53.389 53.050 -0.702 0.000 0.936 337 N CB 0.729 38.238 38.487 -1.630 0.000 1.323 337 N HN 0.523 nan 8.380 nan 0.000 0.497 338 T N -2.309 112.132 114.554 -0.188 0.000 2.833 338 T HA -0.229 4.122 4.350 0.001 0.000 0.269 338 T C 1.808 176.481 174.700 -0.045 0.000 1.054 338 T CA 1.133 63.187 62.100 -0.077 0.000 1.135 338 T CB 0.138 68.968 68.868 -0.064 0.000 0.869 338 T HN 0.135 nan 8.240 nan 0.000 0.466 339 Q N 0.004 119.773 119.800 -0.052 0.000 2.050 339 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 339 Q C 1.888 177.905 176.000 0.028 0.000 0.980 339 Q CA 1.981 57.774 55.803 -0.017 0.000 0.840 339 Q CB -0.771 27.959 28.738 -0.013 0.000 0.898 339 Q HN 0.781 nan 8.270 nan 0.000 0.424 340 W N -0.543 120.687 121.300 -0.117 0.000 2.355 340 W HA -0.176 4.485 4.660 0.001 0.000 0.309 340 W C 1.802 178.312 176.519 -0.015 0.000 1.206 340 W CA 1.752 59.077 57.345 -0.033 0.000 1.284 340 W CB -0.446 29.002 29.460 -0.021 0.000 1.145 340 W HN 0.019 nan 8.180 nan 0.000 0.502 341 V N 1.866 121.848 119.914 0.112 0.000 2.252 341 V HA -0.413 3.707 4.120 0.001 0.000 0.249 341 V C 2.230 178.181 176.094 -0.239 0.000 1.056 341 V CA 2.432 64.688 62.300 -0.073 0.000 1.022 341 V CB -1.156 30.727 31.823 0.099 0.000 0.641 341 V HN 0.260 nan 8.190 nan 0.000 0.445 342 N N 0.485 119.103 118.700 -0.137 0.000 2.223 342 N HA -0.123 4.617 4.740 0.001 0.000 0.185 342 N C 1.616 177.035 175.510 -0.153 0.000 1.016 342 N CA 1.127 54.102 53.050 -0.124 0.000 0.863 342 N CB -0.510 37.937 38.487 -0.068 0.000 0.983 342 N HN 0.509 nan 8.380 nan 0.000 0.429 343 N N 0.492 119.073 118.700 -0.199 0.000 2.354 343 N HA -0.064 4.677 4.740 0.001 0.000 0.179 343 N C 1.863 177.221 175.510 -0.254 0.000 1.021 343 N CA 0.689 53.625 53.050 -0.191 0.000 0.887 343 N CB 0.142 38.529 38.487 -0.166 0.000 0.974 343 N HN 0.255 nan 8.380 nan 0.000 0.437 344 V N -1.524 118.119 119.914 -0.452 0.000 2.725 344 V HA 0.133 4.254 4.120 0.001 0.000 0.247 344 V C 0.799 176.767 176.094 -0.209 0.000 1.058 344 V CA 0.579 62.643 62.300 -0.392 0.000 1.080 344 V CB -0.301 31.035 31.823 -0.812 0.000 0.713 344 V HN -0.044 nan 8.190 nan 0.000 0.465 345 K N 2.286 122.487 120.400 -0.332 0.000 2.298 345 K HA 0.491 4.812 4.320 0.001 0.000 0.280 345 K C 0.161 176.744 176.600 -0.028 0.000 1.032 345 K CA 0.677 56.790 56.287 -0.291 0.000 0.958 345 K CB 1.105 33.404 32.500 -0.335 0.000 0.978 345 K HN 0.778 nan 8.250 nan 0.000 0.472 346 S N 0.044 115.827 115.700 0.138 0.000 2.819 346 S HA 0.382 4.853 4.470 0.001 0.000 0.299 346 S C 1.111 175.826 174.600 0.192 0.000 1.192 346 S CA -0.528 57.757 58.200 0.143 0.000 0.847 346 S CB 0.978 64.258 63.200 0.133 0.000 1.224 346 S HN 0.559 nan 8.310 nan 0.000 0.537 347 G N 0.530 109.412 108.800 0.137 0.000 2.422 347 G HA2 0.089 4.050 3.960 0.001 0.000 0.218 347 G HA3 0.089 4.050 3.960 0.001 0.000 0.218 347 G C 1.473 176.460 174.900 0.144 0.000 1.146 347 G CA 1.016 46.189 45.100 0.121 0.000 0.769 347 G HN 1.203 nan 8.290 nan 0.000 0.547 348 A N -0.037 122.884 122.820 0.168 0.000 1.933 348 A HA -0.028 4.292 4.320 0.001 0.000 0.218 348 A C 2.176 179.906 177.584 0.244 0.000 1.175 348 A CA 1.664 53.807 52.037 0.176 0.000 0.628 348 A CB -0.632 18.468 19.000 0.166 0.000 0.814 348 A HN 0.475 nan 8.150 nan 0.000 0.444 349 Y N 0.389 120.805 120.300 0.192 0.000 2.145 349 Y HA -0.248 4.302 4.550 0.001 0.000 0.286 349 Y C 2.474 178.511 175.900 0.228 0.000 1.145 349 Y CA 2.402 60.658 58.100 0.261 0.000 1.148 349 Y CB -0.416 38.181 38.460 0.228 0.000 0.981 349 Y HN 0.382 nan 8.280 nan 0.000 0.507 350 Q N 0.072 119.919 119.800 0.079 0.000 2.167 350 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 350 Q C 2.225 178.198 176.000 -0.045 0.000 0.970 350 Q CA 2.010 57.782 55.803 -0.051 0.000 0.855 350 Q CB -0.471 28.291 28.738 0.040 0.000 0.911 350 Q HN 0.466 nan 8.270 nan 0.000 0.438 351 S N -0.263 115.460 115.700 0.038 0.000 2.383 351 S HA -0.109 4.362 4.470 0.001 0.000 0.227 351 S C 1.275 175.902 174.600 0.046 0.000 1.026 351 S CA 0.938 59.163 58.200 0.042 0.000 0.981 351 S CB -0.565 62.684 63.200 0.080 0.000 0.818 351 S HN 0.665 nan 8.310 nan 0.000 0.472 352 W N 2.243 123.494 121.300 -0.082 0.000 2.381 352 W HA -0.115 4.545 4.660 0.001 0.000 0.301 352 W C 1.336 177.813 176.519 -0.070 0.000 1.205 352 W CA 0.706 58.003 57.345 -0.080 0.000 1.285 352 W CB -0.204 29.209 29.460 -0.078 0.000 1.133 352 W HN 0.160 nan 8.180 nan 0.000 0.521 353 I N 1.750 122.087 120.570 -0.388 0.000 2.163 353 I HA -0.289 3.881 4.170 0.001 0.000 0.243 353 I C 2.278 178.258 176.117 -0.229 0.000 1.085 353 I CA 1.756 62.856 61.300 -0.333 0.000 1.347 353 I CB -1.467 36.345 38.000 -0.314 0.000 1.044 353 I HN 0.128 nan 8.210 nan 0.000 0.408 354 E N 0.157 120.242 120.200 -0.190 0.000 2.077 354 E HA -0.270 4.080 4.350 0.001 0.000 0.193 354 E C 2.142 178.621 176.600 -0.201 0.000 0.989 354 E CA 1.032 57.349 56.400 -0.139 0.000 0.800 354 E CB -0.175 29.473 29.700 -0.086 0.000 0.746 354 E HN 0.528 nan 8.360 nan 0.000 0.452 355 Q N 0.851 120.492 119.800 -0.266 0.000 2.061 355 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 355 Q C 1.899 177.613 176.000 -0.476 0.000 0.984 355 Q CA 1.793 57.420 55.803 -0.293 0.000 0.846 355 Q CB -0.016 28.597 28.738 -0.208 0.000 0.902 355 Q HN 0.069 nan 8.270 nan 0.000 0.421 356 N N -1.561 116.613 118.700 -0.876 0.000 2.376 356 N HA -0.058 4.683 4.740 0.001 0.000 0.177 356 N C 0.713 175.687 175.510 -0.895 0.000 1.024 356 N CA 0.984 53.402 53.050 -1.053 0.000 0.893 356 N CB 0.203 37.620 38.487 -1.783 0.000 0.980 356 N HN 0.293 nan 8.380 nan 0.000 0.439 357 Y N -0.062 120.031 120.300 -0.346 0.000 2.607 357 Y HA 0.241 4.791 4.550 0.001 0.000 0.276 357 Y C 0.300 176.115 175.900 -0.142 0.000 1.117 357 Y CA -0.397 57.588 58.100 -0.192 0.000 1.273 357 Y CB -0.029 38.330 38.460 -0.169 0.000 1.282 357 Y HN 0.051 nan 8.280 nan 0.000 0.514 358 E N 0.850 121.039 120.200 -0.019 0.000 2.289 358 E HA 0.352 4.702 4.350 0.001 0.000 0.278 358 E C 0.978 177.546 176.600 -0.054 0.000 1.032 358 E CA 0.238 56.621 56.400 -0.028 0.000 0.854 358 E CB 1.001 30.677 29.700 -0.039 0.000 1.046 358 E HN 0.438 nan 8.360 nan 0.000 0.409 359 G N 3.557 112.335 108.800 -0.036 0.000 2.203 359 G HA2 -0.413 3.548 3.960 0.001 0.000 0.263 359 G HA3 -0.413 3.548 3.960 0.001 0.000 0.263 359 G C 0.337 175.200 174.900 -0.061 0.000 1.012 359 G CA 0.562 45.636 45.100 -0.042 0.000 0.749 359 G HN 0.715 nan 8.290 nan 0.000 0.512 360 R N 0.229 120.688 120.500 -0.067 0.000 2.504 360 R HA 0.232 4.573 4.340 0.001 0.000 0.291 360 R C 1.182 177.431 176.300 -0.086 0.000 0.974 360 R CA 0.429 56.467 56.100 -0.104 0.000 1.077 360 R CB 0.279 30.520 30.300 -0.097 0.000 0.926 360 R HN 0.486 nan 8.270 nan 0.000 0.407 361 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 361 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 361 Q CB 0.000 28.674 28.738 -0.106 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481