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 2e54_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLMNTYSRF PATFVYGKGS WIYDEKGNAY LDFTSGIAVN VLGHSHPRLV DATA SEQUENCE EAIKDQAEKL IHCSNLFWNR PQMELAELLS KNTFGGKVFF ANTGTEANEA DATA SEQUENCE AIKIARKYGK KKSEKKYRIL SAHNSFHGRT LGSLTATGQP KYQKPFEPLV DATA SEQUENCE PGFEYFEFNN VEDLRRKMSE DVCAVFLEPI QGESGIVPAT KEFLEEARKL DATA SEQUENCE CDEYDALLVF DEVQCGMGRT GKLFAYQKYG VVPDVLTTAK GLGGGVPIGA DATA SEQUENCE VIVNERANVL EPGDHGTTFG GNPLACRAGV TVIKELTKEG FLEEVEEKGN DATA SEQUENCE YLMKKLQEMK EEYDVVADVR GMGLMIGIQF REEVSNREVA TKCFENKLLV DATA SEQUENCE VPAGNNTIRF LPPLTVEYGE IDLAVETLKK VLQGI 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 0.000 176.067 176.300 -0.388 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.288 0.000 0.988 1 M CB 0.000 32.347 32.600 -0.422 0.000 1.302 2 Y N 1.012 121.320 120.300 0.013 0.000 2.467 2 Y HA 0.582 5.130 4.550 -0.003 0.000 0.250 2 Y C 0.343 176.254 175.900 0.018 0.000 1.155 2 Y CA -0.340 57.768 58.100 0.014 0.000 1.249 2 Y CB 0.725 39.193 38.460 0.014 0.000 1.146 2 Y HN 0.270 nan 8.280 nan 0.000 0.524 3 L N 0.579 121.878 121.223 0.126 0.000 2.325 3 L HA 0.400 4.739 4.340 -0.003 0.000 0.279 3 L C -0.029 176.875 176.870 0.057 0.000 1.054 3 L CA -0.524 54.376 54.840 0.100 0.000 0.804 3 L CB 0.866 42.988 42.059 0.105 0.000 1.200 3 L HN 0.022 nan 8.230 nan 0.000 0.436 4 M N 2.833 122.460 119.600 0.044 0.000 2.250 4 M HA 0.016 4.494 4.480 -0.003 0.000 0.325 4 M C 0.294 176.585 176.300 -0.015 0.000 1.084 4 M CA 0.266 55.570 55.300 0.006 0.000 1.161 4 M CB 0.162 32.754 32.600 -0.013 0.000 1.481 4 M HN 0.527 nan 8.290 nan 0.000 0.449 5 N N 1.149 119.830 118.700 -0.032 0.000 3.124 5 N HA 0.057 4.796 4.740 -0.003 0.000 0.284 5 N C 0.505 175.957 175.510 -0.096 0.000 1.209 5 N CA -0.104 52.921 53.050 -0.041 0.000 1.149 5 N CB 0.147 38.617 38.487 -0.029 0.000 1.434 5 N HN 0.666 nan 8.380 nan 0.000 0.529 6 T N -2.074 112.354 114.554 -0.209 0.000 3.040 6 T HA 0.196 4.544 4.350 -0.003 0.000 0.250 6 T C 0.021 174.416 174.700 -0.509 0.000 1.058 6 T CA 0.300 62.163 62.100 -0.395 0.000 0.988 6 T CB -0.137 68.365 68.868 -0.610 0.000 0.993 6 T HN 0.078 nan 8.240 nan 0.000 0.519 7 Y N 1.113 121.398 120.300 -0.024 0.000 2.468 7 Y HA 0.665 5.213 4.550 -0.003 0.000 0.342 7 Y C 0.033 175.889 175.900 -0.073 0.000 1.021 7 Y CA -1.655 56.417 58.100 -0.046 0.000 1.079 7 Y CB 2.070 40.504 38.460 -0.044 0.000 1.226 7 Y HN -0.085 nan 8.280 nan 0.000 0.460 8 S N 3.511 119.260 115.700 0.081 0.000 2.423 8 S HA 0.553 5.021 4.470 -0.003 0.000 0.317 8 S C -0.203 174.303 174.600 -0.158 0.000 1.065 8 S CA -0.837 57.325 58.200 -0.064 0.000 1.111 8 S CB 0.079 63.221 63.200 -0.097 0.000 0.968 8 S HN 0.499 nan 8.310 nan 0.000 0.474 9 R N 1.283 121.672 120.500 -0.184 0.000 2.828 9 R HA 0.545 4.883 4.340 -0.003 0.000 0.264 9 R C -1.042 175.015 176.300 -0.405 0.000 1.022 9 R CA -0.741 55.209 56.100 -0.251 0.000 1.021 9 R CB 0.973 31.203 30.300 -0.116 0.000 1.163 9 R HN 0.396 nan 8.270 nan 0.000 0.494 10 F N 2.017 121.787 119.950 -0.301 0.000 2.384 10 F HA 0.248 4.773 4.527 -0.003 0.000 0.338 10 F C -1.243 174.237 175.800 -0.533 0.000 1.103 10 F CA -2.187 55.445 58.000 -0.613 0.000 1.157 10 F CB 0.759 39.214 39.000 -0.908 0.000 1.167 10 F HN 0.259 nan 8.300 nan 0.000 0.529 11 P HA 0.266 nan 4.420 nan 0.000 0.241 11 P C -1.157 176.143 177.300 -0.000 0.000 1.760 11 P CA 0.298 63.333 63.100 -0.108 0.000 1.081 11 P CB -0.009 31.688 31.700 -0.006 0.000 1.975 12 A N 1.514 124.245 122.820 -0.147 0.000 2.547 12 A HA 0.634 4.952 4.320 -0.003 0.000 0.297 12 A C -0.574 176.699 177.584 -0.519 0.000 1.056 12 A CA -0.446 51.393 52.037 -0.330 0.000 0.688 12 A CB 1.342 20.010 19.000 -0.553 0.000 1.282 12 A HN 0.140 nan 8.150 nan 0.000 0.400 13 T N 2.449 116.724 114.554 -0.465 0.000 2.772 13 T HA 0.589 4.937 4.350 -0.003 0.000 0.288 13 T C -1.041 173.466 174.700 -0.322 0.000 0.994 13 T CA 0.136 62.053 62.100 -0.305 0.000 0.951 13 T CB -0.199 68.603 68.868 -0.110 0.000 0.933 13 T HN 0.325 nan 8.240 nan 0.000 0.447 14 F N 2.407 122.357 119.950 -0.000 0.000 2.399 14 F HA 0.456 4.981 4.527 -0.003 0.000 0.334 14 F C 1.175 176.994 175.800 0.032 0.000 1.097 14 F CA -1.191 56.813 58.000 0.006 0.000 1.076 14 F CB 1.501 40.472 39.000 -0.049 0.000 1.162 14 F HN 0.360 nan 8.300 nan 0.000 0.495 15 V N -0.081 120.012 119.914 0.299 0.000 3.485 15 V HA 0.388 4.506 4.120 -0.003 0.000 0.280 15 V C -0.968 175.274 176.094 0.248 0.000 1.495 15 V CA -0.214 62.212 62.300 0.210 0.000 1.018 15 V CB -0.323 31.602 31.823 0.170 0.000 0.818 15 V HN 0.653 nan 8.190 nan 0.000 0.436 16 Y N 0.304 120.672 120.300 0.113 0.000 2.552 16 Y HA 0.811 5.359 4.550 -0.003 0.000 0.337 16 Y C -0.344 175.603 175.900 0.079 0.000 1.094 16 Y CA -0.316 57.822 58.100 0.064 0.000 1.028 16 Y CB 1.910 40.387 38.460 0.028 0.000 1.321 16 Y HN 0.249 nan 8.280 nan 0.000 0.456 17 G N 3.544 111.802 108.800 -0.902 0.000 2.667 17 G HA2 0.568 4.526 3.960 -0.003 0.000 0.298 17 G HA3 0.568 4.526 3.960 -0.003 0.000 0.298 17 G C -2.307 172.208 174.900 -0.641 0.000 1.377 17 G CA -1.033 43.663 45.100 -0.673 0.000 0.964 17 G HN 0.499 nan 8.290 nan 0.000 0.493 18 K N 0.654 121.000 120.400 -0.090 0.000 2.619 18 K HA 0.622 4.941 4.320 -0.003 0.000 0.251 18 K C 0.640 177.379 176.600 0.232 0.000 0.987 18 K CA 0.744 57.062 56.287 0.050 0.000 0.844 18 K CB 1.058 33.622 32.500 0.108 0.000 1.237 18 K HN 1.954 nan 8.250 nan 0.000 0.447 19 G N 2.233 111.137 108.800 0.173 0.000 2.561 19 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.289 19 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.289 19 G C 0.474 175.447 174.900 0.123 0.000 1.169 19 G CA 0.355 45.549 45.100 0.158 0.000 0.980 19 G HN 0.644 nan 8.290 nan 0.000 0.550 20 S N 0.428 116.200 115.700 0.119 0.000 2.593 20 S HA 0.265 4.733 4.470 -0.003 0.000 0.217 20 S C -0.026 174.417 174.600 -0.261 0.000 0.966 20 S CA 0.821 58.950 58.200 -0.119 0.000 0.914 20 S CB -0.053 63.016 63.200 -0.218 0.000 0.776 20 S HN 0.400 nan 8.310 nan 0.000 0.523 21 W N 0.720 122.042 121.300 0.037 0.000 2.627 21 W HA 0.716 5.374 4.660 -0.003 0.000 0.339 21 W C -0.323 176.087 176.519 -0.181 0.000 1.058 21 W CA -0.827 56.453 57.345 -0.108 0.000 1.223 21 W CB 0.687 30.052 29.460 -0.159 0.000 1.389 21 W HN -0.095 nan 8.180 nan 0.000 0.541 22 I N 2.326 122.748 120.570 -0.248 0.000 2.647 22 I HA 0.481 4.649 4.170 -0.003 0.000 0.295 22 I C -1.622 174.250 176.117 -0.409 0.000 1.078 22 I CA -1.146 59.893 61.300 -0.436 0.000 1.048 22 I CB 1.543 39.034 38.000 -0.848 0.000 1.239 22 I HN 0.350 nan 8.210 nan 0.000 0.421 23 Y N 4.043 124.383 120.300 0.066 0.000 2.485 23 Y HA 0.432 4.980 4.550 -0.003 0.000 0.345 23 Y C -0.163 176.032 175.900 0.492 0.000 0.998 23 Y CA -1.053 57.252 58.100 0.341 0.000 1.059 23 Y CB 1.119 39.771 38.460 0.320 0.000 1.234 23 Y HN 0.581 nan 8.280 nan 0.000 0.461 24 D N -0.529 120.242 120.400 0.618 0.000 2.478 24 D HA 0.133 4.771 4.640 -0.003 0.000 0.269 24 D C 0.404 176.864 176.300 0.267 0.000 1.232 24 D CA -0.464 53.761 54.000 0.375 0.000 1.059 24 D CB 0.543 41.474 40.800 0.217 0.000 1.104 24 D HN 0.644 nan 8.370 nan 0.000 0.566 25 E N -0.985 119.309 120.200 0.156 0.000 2.267 25 E HA -0.151 4.197 4.350 -0.003 0.000 0.197 25 E C 1.212 177.874 176.600 0.103 0.000 0.998 25 E CA 0.911 57.379 56.400 0.113 0.000 0.830 25 E CB -0.037 29.705 29.700 0.070 0.000 0.751 25 E HN 0.375 nan 8.360 nan 0.000 0.491 26 K N -0.891 119.583 120.400 0.123 0.000 2.374 26 K HA 0.113 4.431 4.320 -0.003 0.000 0.196 26 K C 0.891 177.563 176.600 0.121 0.000 1.023 26 K CA 0.501 56.848 56.287 0.100 0.000 1.103 26 K CB 1.121 33.675 32.500 0.089 0.000 0.848 26 K HN 0.215 nan 8.250 nan 0.000 0.528 27 G N 1.863 110.776 108.800 0.189 0.000 2.157 27 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.239 27 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.239 27 G C -0.299 174.801 174.900 0.333 0.000 0.982 27 G CA -0.499 44.741 45.100 0.233 0.000 0.650 27 G HN 0.236 nan 8.290 nan 0.000 0.527 28 N N 1.252 120.130 118.700 0.296 0.000 2.483 28 N HA 0.475 5.213 4.740 -0.003 0.000 0.264 28 N C 0.462 176.142 175.510 0.283 0.000 1.197 28 N CA 0.921 54.108 53.050 0.229 0.000 0.927 28 N CB 1.317 39.920 38.487 0.195 0.000 1.065 28 N HN 0.732 nan 8.380 nan 0.000 0.461 29 A N 3.174 126.038 122.820 0.074 0.000 2.289 29 A HA 0.475 4.793 4.320 -0.003 0.000 0.298 29 A C -1.057 176.507 177.584 -0.034 0.000 1.208 29 A CA -0.354 51.605 52.037 -0.129 0.000 0.845 29 A CB 0.137 19.034 19.000 -0.172 0.000 1.125 29 A HN 0.590 nan 8.150 nan 0.000 0.517 30 Y N 1.387 121.640 120.300 -0.078 0.000 2.364 30 Y HA 0.443 4.992 4.550 -0.003 0.000 0.340 30 Y C -0.086 175.644 175.900 -0.283 0.000 0.975 30 Y CA -0.921 57.111 58.100 -0.112 0.000 1.089 30 Y CB 1.944 40.315 38.460 -0.147 0.000 1.192 30 Y HN 0.588 nan 8.280 nan 0.000 0.454 31 L N 4.530 125.500 121.223 -0.422 0.000 2.325 31 L HA 0.252 4.591 4.340 -0.003 0.000 0.284 31 L C -0.234 176.381 176.870 -0.424 0.000 1.089 31 L CA -0.166 54.120 54.840 -0.923 0.000 0.836 31 L CB -0.115 41.334 42.059 -1.017 0.000 1.184 31 L HN 0.533 nan 8.230 nan 0.000 0.444 32 D N 4.507 124.706 120.400 -0.335 0.000 2.453 32 D HA 0.040 4.678 4.640 -0.003 0.000 0.223 32 D C -0.048 176.225 176.300 -0.045 0.000 1.183 32 D CA 0.027 53.931 54.000 -0.160 0.000 0.933 32 D CB -0.005 40.714 40.800 -0.135 0.000 1.038 32 D HN 0.384 nan 8.370 nan 0.000 0.513 33 F N 1.555 121.294 119.950 -0.351 0.000 2.713 33 F HA 0.097 4.622 4.527 -0.003 0.000 0.294 33 F C 2.086 177.740 175.800 -0.244 0.000 1.152 33 F CA -0.023 57.756 58.000 -0.368 0.000 1.385 33 F CB 0.069 38.699 39.000 -0.616 0.000 0.981 33 F HN 0.329 nan 8.300 nan 0.000 0.514 34 T N -5.790 108.722 114.554 -0.070 0.000 3.000 34 T HA 0.054 4.403 4.350 -0.003 0.000 0.248 34 T C 1.375 176.025 174.700 -0.083 0.000 1.034 34 T CA 0.742 62.817 62.100 -0.042 0.000 1.060 34 T CB -0.044 68.826 68.868 0.003 0.000 0.983 34 T HN -0.061 nan 8.240 nan 0.000 0.482 35 S N 0.557 116.171 115.700 -0.143 0.000 3.521 35 S HA -0.091 4.378 4.470 -0.003 0.000 0.328 35 S C 1.232 175.764 174.600 -0.113 0.000 1.165 35 S CA 1.123 59.217 58.200 -0.178 0.000 0.941 35 S CB -1.993 61.105 63.200 -0.171 0.000 0.951 35 S HN 1.969 nan 8.310 nan 0.000 0.539 36 G N 0.630 109.395 108.800 -0.057 0.000 2.249 36 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.273 36 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.273 36 G C 0.296 175.187 174.900 -0.014 0.000 1.036 36 G CA 0.070 45.163 45.100 -0.012 0.000 0.824 36 G HN 1.589 nan 8.290 nan 0.000 0.504 37 I N -3.356 117.205 120.570 -0.014 0.000 6.579 37 I HA -0.188 3.980 4.170 -0.003 0.000 0.126 37 I C 1.420 177.530 176.117 -0.012 0.000 1.827 37 I CA 0.485 61.780 61.300 -0.008 0.000 2.040 37 I CB -1.837 36.159 38.000 -0.006 0.000 3.510 37 I HN 2.214 nan 8.210 nan 0.000 0.170 38 A N 1.053 123.854 122.820 -0.030 0.000 2.860 38 A HA -0.202 4.116 4.320 -0.003 0.000 0.267 38 A C 1.015 178.582 177.584 -0.028 0.000 1.421 38 A CA 1.359 53.378 52.037 -0.031 0.000 0.831 38 A CB -1.742 17.258 19.000 -0.000 0.000 1.041 38 A HN 0.748 nan 8.150 nan 0.000 0.623 39 V N -0.255 119.634 119.914 -0.042 0.000 2.690 39 V HA 0.022 4.141 4.120 -0.003 0.000 0.240 39 V C 1.174 177.227 176.094 -0.069 0.000 1.078 39 V CA 1.229 63.508 62.300 -0.036 0.000 1.102 39 V CB -0.287 31.523 31.823 -0.021 0.000 0.800 39 V HN 0.685 nan 8.190 nan 0.000 0.479 40 N N 1.389 120.019 118.700 -0.116 0.000 3.178 40 N HA 0.064 4.803 4.740 -0.003 0.000 0.300 40 N C 1.019 176.435 175.510 -0.157 0.000 1.242 40 N CA 0.128 53.078 53.050 -0.166 0.000 1.192 40 N CB 0.974 39.273 38.487 -0.312 0.000 1.463 40 N HN 0.207 nan 8.380 nan 0.000 0.539 41 V N 1.012 120.859 119.914 -0.110 0.000 2.380 41 V HA -0.154 3.964 4.120 -0.003 0.000 0.251 41 V C 1.410 177.471 176.094 -0.056 0.000 1.063 41 V CA 1.689 63.938 62.300 -0.085 0.000 1.055 41 V CB -0.025 31.748 31.823 -0.083 0.000 0.657 41 V HN 0.526 nan 8.190 nan 0.000 0.455 42 L N 0.226 121.401 121.223 -0.079 0.000 2.700 42 L HA 0.506 4.844 4.340 -0.003 0.000 0.234 42 L C 1.005 177.899 176.870 0.040 0.000 1.156 42 L CA 0.307 55.135 54.840 -0.021 0.000 0.946 42 L CB -0.602 41.323 42.059 -0.222 0.000 1.216 42 L HN 0.536 nan 8.230 nan 0.000 0.493 43 G N -0.103 108.647 108.800 -0.084 0.000 2.782 43 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.228 43 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.228 43 G C -0.514 174.290 174.900 -0.159 0.000 1.372 43 G CA -0.798 44.210 45.100 -0.153 0.000 0.862 43 G HN 0.240 nan 8.290 nan 0.000 0.547 44 H N 0.200 119.261 119.070 -0.016 0.000 2.562 44 H HA 0.436 4.990 4.556 -0.003 0.000 0.352 44 H C 1.395 176.710 175.328 -0.023 0.000 1.125 44 H CA 0.558 56.580 56.048 -0.043 0.000 1.379 44 H CB 0.965 30.665 29.762 -0.104 0.000 1.464 44 H HN 1.029 nan 8.280 nan 0.000 0.563 45 S N 1.335 117.104 115.700 0.116 0.000 3.491 45 S HA -0.228 4.240 4.470 -0.003 0.000 0.371 45 S C 0.428 175.084 174.600 0.094 0.000 0.980 45 S CA 0.469 58.713 58.200 0.074 0.000 1.204 45 S CB -1.774 61.429 63.200 0.006 0.000 0.915 45 S HN 0.649 nan 8.310 nan 0.000 0.482 46 H N 1.627 120.711 119.070 0.024 0.000 2.929 46 H HA 0.094 4.648 4.556 -0.003 0.000 0.317 46 H C -1.454 173.887 175.328 0.022 0.000 1.031 46 H CA -1.211 54.850 56.048 0.022 0.000 1.466 46 H CB 0.735 30.501 29.762 0.007 0.000 1.482 46 H HN 0.047 nan 8.280 nan 0.000 0.561 47 P HA -0.220 nan 4.420 nan 0.000 0.217 47 P C 1.484 178.853 177.300 0.115 0.000 1.158 47 P CA 1.437 64.531 63.100 -0.009 0.000 0.887 47 P CB 0.382 32.023 31.700 -0.099 0.000 0.792 48 R N -1.248 119.421 120.500 0.282 0.000 2.092 48 R HA -0.022 4.316 4.340 -0.003 0.000 0.231 48 R C 2.199 178.578 176.300 0.131 0.000 1.119 48 R CA 0.856 57.081 56.100 0.209 0.000 0.970 48 R CB -1.876 28.560 30.300 0.226 0.000 0.864 48 R HN 0.251 nan 8.270 nan 0.000 0.440 49 L N 0.623 121.940 121.223 0.157 0.000 2.072 49 L HA -0.061 4.278 4.340 -0.003 0.000 0.205 49 L C 2.134 179.034 176.870 0.050 0.000 1.079 49 L CA 1.321 56.187 54.840 0.042 0.000 0.752 49 L CB -0.401 41.659 42.059 0.002 0.000 0.906 49 L HN -0.152 nan 8.230 nan 0.000 0.436 50 V N -0.308 119.653 119.914 0.080 0.000 2.343 50 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 50 V C 2.486 178.605 176.094 0.042 0.000 1.051 50 V CA 2.019 64.353 62.300 0.057 0.000 1.036 50 V CB -0.617 31.244 31.823 0.064 0.000 0.654 50 V HN 0.489 nan 8.190 nan 0.000 0.451 51 E N 0.086 120.313 120.200 0.046 0.000 2.106 51 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 51 E C 2.323 178.936 176.600 0.021 0.000 0.984 51 E CA 1.219 57.638 56.400 0.032 0.000 0.806 51 E CB -0.315 29.405 29.700 0.034 0.000 0.750 51 E HN 0.604 nan 8.360 nan 0.000 0.458 52 A N 1.050 123.882 122.820 0.019 0.000 1.898 52 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 52 A C 2.144 179.728 177.584 -0.000 0.000 1.181 52 A CA 1.006 53.045 52.037 0.005 0.000 0.620 52 A CB -0.511 18.485 19.000 -0.005 0.000 0.819 52 A HN 0.135 nan 8.150 nan 0.000 0.442 53 I N -0.471 120.100 120.570 0.003 0.000 2.179 53 I HA -0.273 3.896 4.170 -0.003 0.000 0.242 53 I C 2.451 178.570 176.117 0.003 0.000 1.088 53 I CA 1.592 62.892 61.300 -0.001 0.000 1.357 53 I CB -0.288 37.714 38.000 0.003 0.000 1.051 53 I HN 0.294 nan 8.210 nan 0.000 0.409 54 K N 0.300 120.706 120.400 0.010 0.000 2.097 54 K HA -0.240 4.079 4.320 -0.003 0.000 0.206 54 K C 1.730 178.334 176.600 0.007 0.000 1.049 54 K CA 1.951 58.244 56.287 0.010 0.000 0.933 54 K CB -0.279 32.230 32.500 0.015 0.000 0.717 54 K HN 0.278 nan 8.250 nan 0.000 0.442 55 D N 0.727 121.130 120.400 0.006 0.000 2.097 55 D HA -0.193 4.445 4.640 -0.003 0.000 0.197 55 D C 2.097 178.398 176.300 0.001 0.000 0.984 55 D CA 1.189 55.191 54.000 0.004 0.000 0.826 55 D CB 0.107 40.910 40.800 0.004 0.000 0.973 55 D HN -0.021 nan 8.370 nan 0.000 0.460 56 Q N 0.036 119.835 119.800 -0.002 0.000 2.119 56 Q HA 0.042 4.380 4.340 -0.003 0.000 0.201 56 Q C 1.891 177.891 176.000 -0.001 0.000 0.972 56 Q CA 1.734 57.535 55.803 -0.004 0.000 0.847 56 Q CB -0.662 28.069 28.738 -0.010 0.000 0.903 56 Q HN 0.325 nan 8.270 nan 0.000 0.433 57 A N 0.877 123.697 122.820 -0.000 0.000 1.978 57 A HA -0.221 4.097 4.320 -0.003 0.000 0.220 57 A C 1.720 179.307 177.584 0.005 0.000 1.170 57 A CA 1.756 53.794 52.037 0.002 0.000 0.636 57 A CB -0.698 18.303 19.000 0.001 0.000 0.810 57 A HN 0.678 nan 8.150 nan 0.000 0.448 58 E N -0.777 119.426 120.200 0.004 0.000 2.489 58 E HA 0.032 4.380 4.350 -0.003 0.000 0.193 58 E C 1.357 177.959 176.600 0.003 0.000 1.057 58 E CA 0.595 56.998 56.400 0.004 0.000 0.866 58 E CB 0.054 29.756 29.700 0.004 0.000 0.916 58 E HN 0.600 nan 8.360 nan 0.000 0.500 59 K N -0.153 120.249 120.400 0.003 0.000 2.267 59 K HA 0.297 4.615 4.320 -0.003 0.000 0.213 59 K C -0.185 176.416 176.600 0.002 0.000 1.060 59 K CA 0.052 56.340 56.287 0.001 0.000 0.935 59 K CB 0.612 33.111 32.500 -0.001 0.000 1.096 59 K HN 0.003 nan 8.250 nan 0.000 0.468 60 L N 0.634 121.860 121.223 0.006 0.000 2.705 60 L HA 0.253 4.591 4.340 -0.003 0.000 0.260 60 L C -0.498 176.385 176.870 0.021 0.000 0.921 60 L CA -0.311 54.536 54.840 0.012 0.000 0.948 60 L CB 1.763 43.823 42.059 0.002 0.000 1.427 60 L HN 0.299 nan 8.230 nan 0.000 0.432 61 I N 0.514 121.110 120.570 0.045 0.000 4.032 61 I HA 0.471 4.639 4.170 -0.003 0.000 0.313 61 I C -0.200 175.996 176.117 0.132 0.000 1.272 61 I CA 0.097 61.432 61.300 0.058 0.000 1.307 61 I CB 0.452 38.477 38.000 0.043 0.000 1.155 61 I HN 0.731 nan 8.210 nan 0.000 0.431 62 H N 0.606 119.698 119.070 0.036 0.000 3.042 62 H HA 0.416 4.970 4.556 -0.003 0.000 0.345 62 H C -0.135 175.246 175.328 0.087 0.000 1.052 62 H CA -0.893 55.198 56.048 0.072 0.000 1.311 62 H CB 1.721 31.551 29.762 0.113 0.000 1.810 62 H HN 0.294 nan 8.280 nan 0.000 0.505 63 C N 2.755 121.786 119.300 -0.449 0.000 3.757 63 C HA 0.646 5.104 4.460 -0.003 0.000 0.358 63 C C 0.440 175.294 174.990 -0.228 0.000 1.484 63 C CA 0.305 59.192 59.018 -0.218 0.000 1.862 63 C CB -1.196 26.538 27.740 -0.009 0.000 2.654 63 C HN 1.323 nan 8.230 nan 0.000 0.699 64 S N 1.171 116.507 115.700 -0.606 0.000 3.656 64 S HA -0.166 4.302 4.470 -0.003 0.000 0.764 64 S C -0.294 174.194 174.600 -0.187 0.000 1.134 64 S CA 0.280 58.297 58.200 -0.304 0.000 1.138 64 S CB -1.560 61.547 63.200 -0.155 0.000 0.596 64 S HN 0.577 nan 8.310 nan 0.000 0.459 65 N N 0.838 119.424 118.700 -0.190 0.000 2.434 65 N HA 0.170 4.908 4.740 -0.003 0.000 0.196 65 N C 1.353 176.636 175.510 -0.378 0.000 1.183 65 N CA 0.619 53.524 53.050 -0.242 0.000 0.849 65 N CB -0.621 37.755 38.487 -0.185 0.000 0.992 65 N HN 0.570 nan 8.380 nan 0.000 0.460 66 L N -0.639 120.261 121.223 -0.538 0.000 2.291 66 L HA 0.018 4.356 4.340 -0.003 0.000 0.214 66 L C -0.035 176.208 176.870 -1.045 0.000 1.120 66 L CA 0.923 55.233 54.840 -0.884 0.000 0.799 66 L CB -0.049 41.237 42.059 -1.288 0.000 0.925 66 L HN -0.021 nan 8.230 nan 0.000 0.446 67 F N -3.241 116.609 119.950 -0.166 0.000 2.691 67 F HA 0.424 4.949 4.527 -0.003 0.000 0.334 67 F C -0.517 175.156 175.800 -0.212 0.000 1.107 67 F CA -1.359 56.576 58.000 -0.107 0.000 0.991 67 F CB 0.366 39.369 39.000 0.004 0.000 1.400 67 F HN -0.283 nan 8.300 nan 0.000 0.503 68 W N 0.928 122.350 121.300 0.203 0.000 2.516 68 W HA 0.547 5.206 4.660 -0.003 0.000 0.343 68 W C -0.606 175.958 176.519 0.075 0.000 1.094 68 W CA -0.394 57.013 57.345 0.103 0.000 1.250 68 W CB 0.931 30.437 29.460 0.077 0.000 1.308 68 W HN 0.505 nan 8.180 nan 0.000 0.588 69 N N -0.718 118.142 118.700 0.266 0.000 2.329 69 N HA 0.417 5.155 4.740 -0.003 0.000 0.282 69 N C 0.531 176.117 175.510 0.127 0.000 1.198 69 N CA -0.829 52.308 53.050 0.145 0.000 0.790 69 N CB 1.657 40.184 38.487 0.067 0.000 1.579 69 N HN 0.080 nan 8.380 nan 0.000 0.475 70 R N 0.779 121.327 120.500 0.079 0.000 2.066 70 R HA 0.041 4.379 4.340 -0.003 0.000 0.232 70 R C -0.958 175.365 176.300 0.039 0.000 1.131 70 R CA 1.193 57.329 56.100 0.060 0.000 0.955 70 R CB -1.940 28.381 30.300 0.034 0.000 0.851 70 R HN 0.580 nan 8.270 nan 0.000 0.432 71 P HA -0.150 nan 4.420 nan 0.000 0.216 71 P C 1.441 178.710 177.300 -0.052 0.000 1.150 71 P CA 1.218 64.301 63.100 -0.028 0.000 0.837 71 P CB -0.082 31.585 31.700 -0.056 0.000 0.786 72 Q N -0.696 119.070 119.800 -0.057 0.000 2.084 72 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 72 Q C 1.996 178.082 176.000 0.144 0.000 0.978 72 Q CA 1.766 57.523 55.803 -0.076 0.000 0.844 72 Q CB -0.451 28.270 28.738 -0.028 0.000 0.898 72 Q HN 0.189 nan 8.270 nan 0.000 0.426 73 M N 0.059 119.756 119.600 0.160 0.000 2.132 73 M HA -0.165 4.313 4.480 -0.003 0.000 0.263 73 M C 2.159 178.546 176.300 0.145 0.000 1.065 73 M CA 1.751 57.167 55.300 0.192 0.000 1.122 73 M CB -0.249 32.457 32.600 0.177 0.000 1.365 73 M HN 0.281 nan 8.290 nan 0.000 0.411 74 E N 0.761 121.018 120.200 0.096 0.000 2.072 74 E HA -0.225 4.123 4.350 -0.003 0.000 0.191 74 E C 1.926 178.581 176.600 0.093 0.000 0.985 74 E CA 1.035 57.478 56.400 0.072 0.000 0.801 74 E CB -0.005 29.717 29.700 0.037 0.000 0.750 74 E HN 0.300 nan 8.360 nan 0.000 0.452 75 L N 0.679 121.967 121.223 0.109 0.000 2.093 75 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 75 L C 2.200 179.255 176.870 0.308 0.000 1.085 75 L CA 1.996 56.938 54.840 0.170 0.000 0.755 75 L CB -0.703 41.407 42.059 0.085 0.000 0.904 75 L HN 0.199 nan 8.230 nan 0.000 0.435 76 A N -0.854 122.197 122.820 0.385 0.000 1.902 76 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 76 A C 2.329 179.981 177.584 0.113 0.000 1.181 76 A CA 1.748 53.927 52.037 0.237 0.000 0.623 76 A CB -0.666 18.460 19.000 0.211 0.000 0.818 76 A HN 0.593 nan 8.150 nan 0.000 0.443 77 E N -0.187 120.081 120.200 0.113 0.000 2.077 77 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 77 E C 1.933 178.567 176.600 0.057 0.000 0.989 77 E CA 1.052 57.493 56.400 0.069 0.000 0.800 77 E CB -0.202 29.536 29.700 0.064 0.000 0.746 77 E HN 0.623 nan 8.360 nan 0.000 0.452 78 L N 0.511 121.776 121.223 0.071 0.000 2.046 78 L HA -0.192 4.147 4.340 -0.003 0.000 0.208 78 L C 2.555 179.465 176.870 0.066 0.000 1.077 78 L CA 0.797 55.673 54.840 0.060 0.000 0.747 78 L CB -0.287 41.806 42.059 0.056 0.000 0.896 78 L HN 0.258 nan 8.230 nan 0.000 0.432 79 L N -1.280 119.992 121.223 0.083 0.000 2.056 79 L HA -0.198 4.140 4.340 -0.003 0.000 0.207 79 L C 2.833 179.693 176.870 -0.016 0.000 1.078 79 L CA 1.192 56.074 54.840 0.071 0.000 0.749 79 L CB -0.432 41.668 42.059 0.069 0.000 0.901 79 L HN 0.235 nan 8.230 nan 0.000 0.433 80 S N -0.005 115.672 115.700 -0.037 0.000 2.345 80 S HA -0.190 4.279 4.470 -0.003 0.000 0.220 80 S C 2.004 176.576 174.600 -0.046 0.000 1.031 80 S CA 1.325 59.474 58.200 -0.084 0.000 0.996 80 S CB -0.010 63.163 63.200 -0.044 0.000 0.882 80 S HN 0.300 nan 8.310 nan 0.000 0.445 81 K N 0.830 121.231 120.400 0.002 0.000 2.147 81 K HA 0.053 4.371 4.320 -0.003 0.000 0.205 81 K C 1.350 177.973 176.600 0.039 0.000 1.049 81 K CA 1.101 57.401 56.287 0.023 0.000 0.936 81 K CB -0.176 32.342 32.500 0.029 0.000 0.722 81 K HN 0.369 nan 8.250 nan 0.000 0.446 82 N N 0.787 119.518 118.700 0.052 0.000 2.322 82 N HA -0.022 4.716 4.740 -0.003 0.000 0.194 82 N C 0.576 176.173 175.510 0.145 0.000 1.126 82 N CA 0.601 53.705 53.050 0.090 0.000 0.845 82 N CB 0.657 39.201 38.487 0.095 0.000 0.976 82 N HN 0.343 nan 8.380 nan 0.000 0.475 83 T N -2.140 112.458 114.554 0.072 0.000 2.541 83 T HA 0.266 4.614 4.350 -0.003 0.000 0.222 83 T C 0.687 175.431 174.700 0.074 0.000 0.819 83 T CA -0.540 61.605 62.100 0.075 0.000 1.203 83 T CB -0.429 68.258 68.868 -0.302 0.000 1.640 83 T HN -0.028 nan 8.240 nan 0.000 0.507 84 F N 0.940 120.966 119.950 0.128 0.000 2.676 84 F HA 0.632 5.157 4.527 -0.002 0.000 0.300 84 F C 1.194 177.002 175.800 0.013 0.000 1.160 84 F CA -0.792 57.241 58.000 0.056 0.000 1.401 84 F CB -1.151 37.820 39.000 -0.048 0.000 1.037 84 F HN 0.979 nan 8.300 nan 0.000 0.522 85 G N 0.560 109.331 108.800 -0.049 0.000 2.387 85 G HA2 0.155 4.113 3.960 -0.003 0.000 0.270 85 G HA3 0.155 4.113 3.960 -0.003 0.000 0.270 85 G C 0.195 175.109 174.900 0.023 0.000 0.957 85 G CA -0.083 45.011 45.100 -0.010 0.000 1.352 85 G HN 1.054 nan 8.290 nan 0.000 0.457 86 G N 0.298 109.057 108.800 -0.068 0.000 3.183 86 G HA2 0.771 4.729 3.960 -0.003 0.000 0.247 86 G HA3 0.771 4.729 3.960 -0.003 0.000 0.247 86 G C -0.419 174.463 174.900 -0.030 0.000 1.211 86 G CA -0.773 44.329 45.100 0.004 0.000 0.835 86 G HN 0.518 nan 8.290 nan 0.000 0.604 87 K N -0.644 119.747 120.400 -0.014 0.000 2.118 87 K HA 0.678 4.996 4.320 -0.003 0.000 0.254 87 K C -1.124 175.439 176.600 -0.061 0.000 0.961 87 K CA -0.592 55.684 56.287 -0.019 0.000 0.876 87 K CB 2.436 34.946 32.500 0.017 0.000 1.077 87 K HN 0.180 nan 8.250 nan 0.000 0.440 88 V N 2.210 122.064 119.914 -0.099 0.000 2.680 88 V HA 0.450 4.568 4.120 -0.003 0.000 0.309 88 V C -1.142 174.816 176.094 -0.226 0.000 1.052 88 V CA -0.928 61.236 62.300 -0.227 0.000 0.908 88 V CB 1.408 32.979 31.823 -0.421 0.000 1.001 88 V HN 0.645 nan 8.190 nan 0.000 0.431 89 F N 4.144 123.878 119.950 -0.360 0.000 2.518 89 F HA 0.749 5.275 4.527 -0.003 0.000 0.323 89 F C -1.160 174.464 175.800 -0.293 0.000 1.129 89 F CA -0.946 56.913 58.000 -0.236 0.000 0.920 89 F CB 1.399 40.371 39.000 -0.046 0.000 1.160 89 F HN 0.341 nan 8.300 nan 0.000 0.440 90 F N 5.058 124.597 119.950 -0.685 0.000 2.405 90 F HA 0.704 5.229 4.527 -0.003 0.000 0.355 90 F C 0.518 176.037 175.800 -0.468 0.000 1.121 90 F CA -0.306 57.451 58.000 -0.404 0.000 1.112 90 F CB 1.002 39.842 39.000 -0.267 0.000 1.126 90 F HN 0.646 nan 8.300 nan 0.000 0.481 91 A N 2.992 125.898 122.820 0.145 0.000 2.637 91 A HA 0.560 4.878 4.320 -0.003 0.000 0.258 91 A C 0.594 178.290 177.584 0.185 0.000 1.250 91 A CA -0.565 51.606 52.037 0.223 0.000 0.931 91 A CB 0.910 20.122 19.000 0.354 0.000 1.488 91 A HN 0.701 nan 8.150 nan 0.000 0.464 92 N N -1.165 117.645 118.700 0.184 0.000 2.210 92 N HA 0.118 4.857 4.740 -0.003 0.000 0.203 92 N C -0.250 175.336 175.510 0.127 0.000 1.175 92 N CA 1.088 54.224 53.050 0.143 0.000 0.894 92 N CB 1.070 39.652 38.487 0.157 0.000 1.041 92 N HN 0.840 nan 8.380 nan 0.000 0.506 93 T N -4.545 110.097 114.554 0.148 0.000 2.787 93 T HA 0.458 4.807 4.350 -0.003 0.000 0.297 93 T C 1.057 175.849 174.700 0.153 0.000 1.221 93 T CA -0.403 61.777 62.100 0.134 0.000 1.006 93 T CB 1.459 70.399 68.868 0.119 0.000 1.328 93 T HN -0.101 nan 8.240 nan 0.000 0.509 94 G N -0.052 108.837 108.800 0.149 0.000 2.402 94 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.216 94 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.216 94 G C 1.428 176.422 174.900 0.156 0.000 1.162 94 G CA 1.484 46.683 45.100 0.166 0.000 0.777 94 G HN 0.878 nan 8.290 nan 0.000 0.539 95 T N 0.157 114.786 114.554 0.124 0.000 2.788 95 T HA -0.066 4.283 4.350 -0.003 0.000 0.268 95 T C 2.211 176.974 174.700 0.106 0.000 1.044 95 T CA 1.783 63.933 62.100 0.084 0.000 1.139 95 T CB -0.224 68.666 68.868 0.036 0.000 0.867 95 T HN 0.473 nan 8.240 nan 0.000 0.454 96 E N 0.368 120.651 120.200 0.138 0.000 2.106 96 E HA -0.031 4.317 4.350 -0.003 0.000 0.192 96 E C 2.515 179.244 176.600 0.216 0.000 0.984 96 E CA 0.907 57.414 56.400 0.179 0.000 0.806 96 E CB -0.203 29.623 29.700 0.210 0.000 0.750 96 E HN 0.576 nan 8.360 nan 0.000 0.458 97 A N 1.902 124.851 122.820 0.215 0.000 1.902 97 A HA -0.197 4.122 4.320 -0.003 0.000 0.217 97 A C 1.881 179.573 177.584 0.181 0.000 1.181 97 A CA 1.366 53.537 52.037 0.223 0.000 0.623 97 A CB -0.386 18.739 19.000 0.208 0.000 0.818 97 A HN 0.133 nan 8.150 nan 0.000 0.443 98 N N -0.032 118.778 118.700 0.183 0.000 2.244 98 N HA -0.099 4.639 4.740 -0.003 0.000 0.183 98 N C 1.561 177.164 175.510 0.155 0.000 1.016 98 N CA 1.095 54.277 53.050 0.219 0.000 0.866 98 N CB -0.285 38.337 38.487 0.225 0.000 0.980 98 N HN 0.511 nan 8.380 nan 0.000 0.430 99 E N 1.028 121.281 120.200 0.088 0.000 2.077 99 E HA -0.068 4.280 4.350 -0.003 0.000 0.193 99 E C 1.858 178.418 176.600 -0.068 0.000 0.989 99 E CA 0.741 57.155 56.400 0.023 0.000 0.800 99 E CB -0.149 29.575 29.700 0.041 0.000 0.746 99 E HN 0.309 nan 8.360 nan 0.000 0.452 100 A N 1.601 124.371 122.820 -0.084 0.000 1.902 100 A HA -0.084 4.235 4.320 -0.003 0.000 0.217 100 A C 2.433 179.911 177.584 -0.177 0.000 1.181 100 A CA 1.897 53.739 52.037 -0.325 0.000 0.623 100 A CB -0.510 18.374 19.000 -0.192 0.000 0.818 100 A HN 0.268 nan 8.150 nan 0.000 0.443 101 A N -0.021 122.802 122.820 0.005 0.000 1.902 101 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 101 A C 2.113 179.805 177.584 0.181 0.000 1.181 101 A CA 1.512 53.591 52.037 0.069 0.000 0.623 101 A CB -0.599 18.476 19.000 0.125 0.000 0.818 101 A HN 0.501 nan 8.150 nan 0.000 0.443 102 I N -0.527 120.186 120.570 0.238 0.000 2.226 102 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 102 I C 2.444 178.589 176.117 0.047 0.000 1.100 102 I CA 1.649 63.054 61.300 0.175 0.000 1.374 102 I CB -0.271 37.776 38.000 0.079 0.000 1.057 102 I HN 0.304 nan 8.210 nan 0.000 0.413 103 K N 0.707 121.072 120.400 -0.060 0.000 2.097 103 K HA -0.102 4.216 4.320 -0.003 0.000 0.205 103 K C 2.082 178.630 176.600 -0.087 0.000 1.050 103 K CA 1.286 57.503 56.287 -0.117 0.000 0.938 103 K CB -0.127 32.204 32.500 -0.282 0.000 0.718 103 K HN 0.283 nan 8.250 nan 0.000 0.442 104 I N 1.064 121.577 120.570 -0.096 0.000 2.226 104 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 104 I C 2.500 178.623 176.117 0.011 0.000 1.100 104 I CA 1.071 62.336 61.300 -0.060 0.000 1.374 104 I CB -0.326 37.622 38.000 -0.087 0.000 1.057 104 I HN 0.155 nan 8.210 nan 0.000 0.413 105 A N 0.582 123.419 122.820 0.027 0.000 1.902 105 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 105 A C 2.388 180.031 177.584 0.098 0.000 1.181 105 A CA 1.255 53.331 52.037 0.066 0.000 0.623 105 A CB -0.414 18.648 19.000 0.102 0.000 0.818 105 A HN 0.220 nan 8.150 nan 0.000 0.443 106 R N -0.180 120.354 120.500 0.057 0.000 2.081 106 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 106 R C 2.209 178.536 176.300 0.045 0.000 1.131 106 R CA 1.785 57.914 56.100 0.049 0.000 0.960 106 R CB -0.601 29.711 30.300 0.020 0.000 0.856 106 R HN 0.688 nan 8.270 nan 0.000 0.436 107 K N -0.334 120.086 120.400 0.033 0.000 2.097 107 K HA -0.179 4.140 4.320 -0.003 0.000 0.205 107 K C 2.080 178.700 176.600 0.032 0.000 1.050 107 K CA 1.066 57.365 56.287 0.019 0.000 0.938 107 K CB -0.209 32.294 32.500 0.005 0.000 0.718 107 K HN 0.063 nan 8.250 nan 0.000 0.442 108 Y N 0.742 121.021 120.300 -0.035 0.000 2.145 108 Y HA -0.129 4.419 4.550 -0.003 0.000 0.286 108 Y C 2.080 177.962 175.900 -0.030 0.000 1.145 108 Y CA 2.051 60.128 58.100 -0.038 0.000 1.148 108 Y CB -0.781 37.649 38.460 -0.050 0.000 0.981 108 Y HN 0.120 nan 8.280 nan 0.000 0.507 109 G N 0.056 108.874 108.800 0.030 0.000 2.440 109 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.218 109 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.218 109 G C 1.643 176.487 174.900 -0.092 0.000 1.154 109 G CA 0.946 46.024 45.100 -0.037 0.000 0.767 109 G HN 0.388 nan 8.290 nan 0.000 0.552 110 K N 0.307 120.675 120.400 -0.053 0.000 2.442 110 K HA 0.026 4.344 4.320 -0.003 0.000 0.198 110 K C 2.279 178.823 176.600 -0.093 0.000 1.042 110 K CA 0.433 56.691 56.287 -0.047 0.000 0.958 110 K CB 0.008 32.496 32.500 -0.020 0.000 0.766 110 K HN 0.262 nan 8.250 nan 0.000 0.474 111 K N 0.487 120.786 120.400 -0.168 0.000 2.283 111 K HA -0.132 4.186 4.320 -0.003 0.000 0.202 111 K C 1.494 177.989 176.600 -0.175 0.000 1.048 111 K CA 1.177 57.350 56.287 -0.190 0.000 0.948 111 K CB 0.159 32.476 32.500 -0.305 0.000 0.742 111 K HN -0.054 nan 8.250 nan 0.000 0.458 112 K N -0.723 119.566 120.400 -0.185 0.000 2.306 112 K HA 0.148 4.466 4.320 -0.003 0.000 0.200 112 K C 0.259 176.808 176.600 -0.084 0.000 1.083 112 K CA 0.096 56.300 56.287 -0.138 0.000 0.959 112 K CB 1.197 33.602 32.500 -0.158 0.000 0.994 112 K HN -0.068 nan 8.250 nan 0.000 0.492 113 S N -0.580 115.079 115.700 -0.068 0.000 2.543 113 S HA 0.195 4.663 4.470 -0.003 0.000 0.274 113 S C -0.496 174.102 174.600 -0.004 0.000 1.149 113 S CA -0.584 57.594 58.200 -0.036 0.000 0.866 113 S CB 1.128 64.305 63.200 -0.038 0.000 1.111 113 S HN 0.054 nan 8.310 nan 0.000 0.457 114 E N 2.039 122.249 120.200 0.018 0.000 2.347 114 E HA 0.025 4.373 4.350 -0.003 0.000 0.196 114 E C 0.867 177.561 176.600 0.156 0.000 1.008 114 E CA 0.782 57.221 56.400 0.065 0.000 0.852 114 E CB 0.067 29.795 29.700 0.046 0.000 0.783 114 E HN 0.561 nan 8.360 nan 0.000 0.505 115 K N 0.360 120.805 120.400 0.075 0.000 2.379 115 K HA 0.056 4.374 4.320 -0.003 0.000 0.194 115 K C 1.057 177.522 176.600 -0.224 0.000 1.031 115 K CA 0.031 56.316 56.287 -0.003 0.000 1.037 115 K CB 0.324 32.788 32.500 -0.059 0.000 0.824 115 K HN -0.177 nan 8.250 nan 0.000 0.516 116 K N 1.403 121.751 120.400 -0.087 0.000 2.278 116 K HA -0.005 4.313 4.320 -0.003 0.000 0.237 116 K C -0.474 176.103 176.600 -0.039 0.000 1.229 116 K CA -0.121 56.095 56.287 -0.118 0.000 1.155 116 K CB 0.033 32.498 32.500 -0.058 0.000 1.590 116 K HN 0.160 nan 8.250 nan 0.000 0.290 117 Y N -0.584 119.677 120.300 -0.065 0.000 2.610 117 Y HA 0.352 4.901 4.550 -0.002 0.000 0.254 117 Y C -0.145 175.664 175.900 -0.153 0.000 1.110 117 Y CA -0.999 57.049 58.100 -0.086 0.000 1.238 117 Y CB 0.009 38.429 38.460 -0.067 0.000 1.322 117 Y HN -0.029 nan 8.280 nan 0.000 0.547 118 R N 2.013 122.339 120.500 -0.290 0.000 2.543 118 R HA 0.487 4.825 4.340 -0.003 0.000 0.277 118 R C -0.816 175.312 176.300 -0.288 0.000 1.074 118 R CA -0.085 55.849 56.100 -0.276 0.000 1.076 118 R CB 1.220 31.342 30.300 -0.296 0.000 0.993 118 R HN 0.299 nan 8.270 nan 0.000 0.459 119 I N 4.005 124.287 120.570 -0.481 0.000 2.498 119 I HA 0.315 4.483 4.170 -0.003 0.000 0.290 119 I C -0.351 175.573 176.117 -0.321 0.000 1.032 119 I CA -0.706 60.296 61.300 -0.497 0.000 1.073 119 I CB 1.845 39.243 38.000 -1.003 0.000 1.251 119 I HN 0.278 nan 8.210 nan 0.000 0.426 120 L N 5.568 126.778 121.223 -0.022 0.000 2.317 120 L HA 0.655 4.993 4.340 -0.003 0.000 0.281 120 L C -0.017 177.089 176.870 0.393 0.000 1.024 120 L CA -0.312 54.644 54.840 0.193 0.000 0.810 120 L CB 1.833 44.078 42.059 0.310 0.000 1.240 120 L HN 0.700 nan 8.230 nan 0.000 0.427 121 S N 1.205 117.068 115.700 0.273 0.000 2.651 121 S HA 0.855 5.323 4.470 -0.003 0.000 0.279 121 S C -0.693 173.602 174.600 -0.507 0.000 1.148 121 S CA -0.843 57.465 58.200 0.181 0.000 0.837 121 S CB 1.891 65.291 63.200 0.333 0.000 1.138 121 S HN 0.692 nan 8.310 nan 0.000 0.478 122 A N 1.116 123.662 122.820 -0.457 0.000 2.316 122 A HA 0.598 4.916 4.320 -0.003 0.000 0.284 122 A C 0.075 177.494 177.584 -0.276 0.000 1.115 122 A CA -0.554 51.107 52.037 -0.627 0.000 0.812 122 A CB -0.153 18.813 19.000 -0.057 0.000 1.064 122 A HN 0.832 nan 8.150 nan 0.000 0.489 123 H N 1.694 120.665 119.070 -0.164 0.000 2.897 123 H HA 0.016 4.570 4.556 -0.003 0.000 0.347 123 H C 0.357 175.606 175.328 -0.130 0.000 1.068 123 H CA 1.431 57.392 56.048 -0.146 0.000 1.426 123 H CB 0.480 30.210 29.762 -0.054 0.000 1.410 123 H HN 0.858 nan 8.280 nan 0.000 0.597 124 N N -0.126 118.563 118.700 -0.018 0.000 2.828 124 N HA -0.206 4.533 4.740 -0.003 0.000 0.248 124 N C 0.043 175.511 175.510 -0.069 0.000 1.044 124 N CA 1.173 54.199 53.050 -0.041 0.000 0.851 124 N CB -1.282 37.183 38.487 -0.037 0.000 1.136 124 N HN 0.659 nan 8.380 nan 0.000 0.572 125 S N -0.381 115.257 115.700 -0.103 0.000 2.624 125 S HA 0.611 5.079 4.470 -0.003 0.000 0.263 125 S C -0.202 174.326 174.600 -0.120 0.000 1.287 125 S CA -0.505 57.596 58.200 -0.165 0.000 0.990 125 S CB 1.537 64.658 63.200 -0.132 0.000 0.950 125 S HN 0.239 nan 8.310 nan 0.000 0.561 126 F N 0.912 120.607 119.950 -0.427 0.000 2.617 126 F HA 0.425 4.950 4.527 -0.003 0.000 0.325 126 F C 0.121 175.674 175.800 -0.411 0.000 1.179 126 F CA -0.606 57.222 58.000 -0.287 0.000 0.965 126 F CB 1.441 40.360 39.000 -0.134 0.000 1.232 126 F HN 0.792 nan 8.300 nan 0.000 0.461 127 H N 3.575 122.295 119.070 -0.584 0.000 3.058 127 H HA 0.508 5.062 4.556 -0.003 0.000 0.266 127 H C 0.706 175.782 175.328 -0.420 0.000 1.135 127 H CA 0.430 56.298 56.048 -0.300 0.000 1.174 127 H CB 1.122 30.818 29.762 -0.110 0.000 1.581 127 H HN 0.767 nan 8.280 nan 0.000 0.553 128 G N 0.530 108.815 108.800 -0.858 0.000 2.339 128 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.381 128 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.381 128 G C -0.025 174.624 174.900 -0.418 0.000 1.400 128 G CA -0.814 44.010 45.100 -0.460 0.000 1.002 128 G HN 0.023 nan 8.290 nan 0.000 0.633 129 R N -0.528 119.867 120.500 -0.175 0.000 2.308 129 R HA 0.148 4.486 4.340 -0.003 0.000 0.202 129 R C 1.537 177.742 176.300 -0.159 0.000 0.898 129 R CA 1.024 57.034 56.100 -0.151 0.000 1.046 129 R CB 0.022 30.274 30.300 -0.080 0.000 1.026 129 R HN 0.859 nan 8.270 nan 0.000 0.512 130 T N -1.035 113.451 114.554 -0.115 0.000 2.860 130 T HA 0.187 4.535 4.350 -0.003 0.000 0.299 130 T C 1.856 176.481 174.700 -0.124 0.000 1.045 130 T CA -0.491 61.549 62.100 -0.100 0.000 1.071 130 T CB 1.122 69.964 68.868 -0.043 0.000 0.985 130 T HN -0.078 nan 8.240 nan 0.000 0.537 131 L N 1.399 122.555 121.223 -0.112 0.000 2.081 131 L HA -0.065 4.273 4.340 -0.003 0.000 0.212 131 L C 2.908 179.690 176.870 -0.147 0.000 1.080 131 L CA 1.815 56.586 54.840 -0.115 0.000 0.754 131 L CB -1.310 40.703 42.059 -0.077 0.000 0.893 131 L HN 1.009 nan 8.230 nan 0.000 0.433 132 G N -0.871 107.855 108.800 -0.124 0.000 2.404 132 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.214 132 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.214 132 G C 1.705 176.460 174.900 -0.241 0.000 1.189 132 G CA 0.760 45.769 45.100 -0.153 0.000 0.789 132 G HN 0.343 nan 8.290 nan 0.000 0.533 133 S N 0.335 115.933 115.700 -0.170 0.000 2.399 133 S HA -0.076 4.392 4.470 -0.003 0.000 0.231 133 S C 2.098 176.555 174.600 -0.238 0.000 1.022 133 S CA 0.878 58.970 58.200 -0.179 0.000 0.983 133 S CB -0.181 62.950 63.200 -0.115 0.000 0.803 133 S HN 0.221 nan 8.310 nan 0.000 0.480 134 L N 1.756 122.840 121.223 -0.232 0.000 2.217 134 L HA -0.015 4.323 4.340 -0.003 0.000 0.211 134 L C 2.076 178.823 176.870 -0.205 0.000 1.107 134 L CA 1.613 56.332 54.840 -0.202 0.000 0.783 134 L CB -1.041 40.931 42.059 -0.144 0.000 0.919 134 L HN 0.190 nan 8.230 nan 0.000 0.442 135 T N -0.670 113.670 114.554 -0.357 0.000 2.896 135 T HA -0.004 4.344 4.350 -0.003 0.000 0.263 135 T C 1.896 176.265 174.700 -0.551 0.000 1.050 135 T CA 0.958 62.744 62.100 -0.523 0.000 1.140 135 T CB -0.317 67.978 68.868 -0.955 0.000 0.877 135 T HN 0.450 nan 8.240 nan 0.000 0.457 136 A N 1.320 123.801 122.820 -0.565 0.000 1.969 136 A HA 0.021 4.339 4.320 -0.003 0.000 0.218 136 A C 1.588 179.259 177.584 0.144 0.000 1.169 136 A CA 0.821 52.782 52.037 -0.126 0.000 0.635 136 A CB -0.861 17.985 19.000 -0.256 0.000 0.810 136 A HN 0.395 nan 8.150 nan 0.000 0.445 137 T N 1.533 116.077 114.554 -0.016 0.000 2.765 137 T HA 0.324 4.673 4.350 -0.003 0.000 0.284 137 T C 0.946 175.553 174.700 -0.156 0.000 0.946 137 T CA 0.513 62.567 62.100 -0.078 0.000 1.185 137 T CB 0.700 69.442 68.868 -0.210 0.000 0.887 137 T HN 0.373 nan 8.240 nan 0.000 0.532 138 G N 4.041 112.688 108.800 -0.254 0.000 3.353 138 G HA2 0.192 4.150 3.960 -0.003 0.000 0.247 138 G HA3 0.192 4.150 3.960 -0.003 0.000 0.247 138 G C 0.079 174.758 174.900 -0.369 0.000 1.025 138 G CA -0.322 44.378 45.100 -0.667 0.000 1.863 138 G HN 0.705 nan 8.290 nan 0.000 0.635 139 Q N 0.026 119.699 119.800 -0.212 0.000 2.533 139 Q HA 0.154 4.492 4.340 -0.003 0.000 0.251 139 Q C -2.152 173.798 176.000 -0.082 0.000 0.966 139 Q CA -1.745 53.996 55.803 -0.104 0.000 0.714 139 Q CB 2.795 31.547 28.738 0.023 0.000 1.284 139 Q HN 0.057 nan 8.270 nan 0.000 0.478 140 P HA -0.312 nan 4.420 nan 0.000 0.216 140 P C 1.082 178.351 177.300 -0.052 0.000 1.154 140 P CA 1.625 64.697 63.100 -0.047 0.000 0.865 140 P CB 0.216 31.892 31.700 -0.041 0.000 0.789 141 K N -1.713 118.601 120.400 -0.144 0.000 2.152 141 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 141 K C 1.315 177.874 176.600 -0.068 0.000 1.048 141 K CA 1.638 57.818 56.287 -0.178 0.000 0.933 141 K CB -1.017 31.289 32.500 -0.323 0.000 0.721 141 K HN 0.151 nan 8.250 nan 0.000 0.447 142 Y N 1.623 121.966 120.300 0.073 0.000 2.523 142 Y HA 0.105 4.653 4.550 -0.003 0.000 0.279 142 Y C 1.793 177.836 175.900 0.240 0.000 1.139 142 Y CA 0.191 58.386 58.100 0.158 0.000 1.296 142 Y CB 0.160 38.714 38.460 0.156 0.000 1.045 142 Y HN 0.210 nan 8.280 nan 0.000 0.538 143 Q N -1.052 118.910 119.800 0.270 0.000 2.390 143 Q HA -0.021 4.317 4.340 -0.003 0.000 0.216 143 Q C 1.858 177.928 176.000 0.116 0.000 0.916 143 Q CA 0.174 56.121 55.803 0.241 0.000 0.911 143 Q CB 0.088 28.903 28.738 0.127 0.000 1.035 143 Q HN -0.012 nan 8.270 nan 0.000 0.541 144 K N 1.640 122.039 120.400 -0.000 0.000 2.052 144 K HA -0.183 4.135 4.320 -0.003 0.000 0.215 144 K C -0.911 175.549 176.600 -0.234 0.000 1.053 144 K CA 1.911 58.143 56.287 -0.092 0.000 0.934 144 K CB -1.143 31.302 32.500 -0.092 0.000 0.717 144 K HN 0.117 nan 8.250 nan 0.000 0.450 145 P HA -0.052 nan 4.420 nan 0.000 0.226 145 P C 0.247 177.054 177.300 -0.822 0.000 1.153 145 P CA 0.993 63.620 63.100 -0.788 0.000 0.777 145 P CB 0.101 31.092 31.700 -1.181 0.000 0.794 146 F N -1.128 118.827 119.950 0.007 0.000 2.682 146 F HA 0.227 4.752 4.527 -0.003 0.000 0.308 146 F C 0.967 176.764 175.800 -0.004 0.000 1.093 146 F CA -0.795 57.205 58.000 0.000 0.000 1.244 146 F CB -0.696 38.304 39.000 -0.001 0.000 1.052 146 F HN -0.186 nan 8.300 nan 0.000 0.573 147 E N 3.301 123.545 120.200 0.074 0.000 2.422 147 E HA 0.096 4.444 4.350 -0.003 0.000 0.260 147 E C -1.885 174.739 176.600 0.039 0.000 1.108 147 E CA -1.462 54.970 56.400 0.054 0.000 0.943 147 E CB -0.073 29.643 29.700 0.026 0.000 0.961 147 E HN 0.006 nan 8.360 nan 0.000 0.443 148 P HA 0.134 nan 4.420 nan 0.000 0.279 148 P C -0.638 176.683 177.300 0.035 0.000 1.239 148 P CA 0.030 63.150 63.100 0.033 0.000 0.789 148 P CB 0.898 32.612 31.700 0.024 0.000 0.933 149 L N 1.320 122.559 121.223 0.028 0.000 2.805 149 L HA 0.401 4.739 4.340 -0.003 0.000 0.242 149 L C 0.423 177.287 176.870 -0.010 0.000 1.180 149 L CA -1.522 53.318 54.840 -0.001 0.000 1.001 149 L CB 0.268 42.311 42.059 -0.026 0.000 1.864 149 L HN 0.077 nan 8.230 nan 0.000 0.551 150 V N 1.101 120.985 119.914 -0.050 0.000 2.521 150 V HA 0.099 4.217 4.120 -0.003 0.000 0.286 150 V C -2.034 174.133 176.094 0.121 0.000 1.034 150 V CA -0.975 61.336 62.300 0.018 0.000 1.045 150 V CB 0.270 32.110 31.823 0.028 0.000 0.974 150 V HN 0.531 nan 8.190 nan 0.000 0.480 151 P HA 0.413 nan 4.420 nan 0.000 0.274 151 P C 0.853 178.309 177.300 0.260 0.000 1.237 151 P CA 0.671 63.859 63.100 0.148 0.000 0.793 151 P CB 0.782 32.519 31.700 0.062 0.000 0.977 152 G N -0.896 108.056 108.800 0.253 0.000 2.176 152 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.232 152 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.232 152 G C -0.239 174.656 174.900 -0.009 0.000 0.986 152 G CA -0.563 44.665 45.100 0.212 0.000 0.643 152 G HN 0.342 nan 8.290 nan 0.000 0.522 153 F N 0.994 120.892 119.950 -0.088 0.000 2.422 153 F HA 0.737 5.263 4.527 -0.002 0.000 0.333 153 F C 0.490 176.040 175.800 -0.417 0.000 1.095 153 F CA -0.696 57.167 58.000 -0.229 0.000 1.038 153 F CB 1.829 40.688 39.000 -0.235 0.000 1.156 153 F HN 0.171 nan 8.300 nan 0.000 0.483 154 E N 1.686 121.673 120.200 -0.355 0.000 2.356 154 E HA 0.447 4.795 4.350 -0.003 0.000 0.275 154 E C -1.941 174.343 176.600 -0.527 0.000 0.904 154 E CA -0.717 55.408 56.400 -0.458 0.000 0.757 154 E CB 1.526 31.124 29.700 -0.170 0.000 1.232 154 E HN 0.453 nan 8.360 nan 0.000 0.442 155 Y N 2.015 122.272 120.300 -0.071 0.000 2.420 155 Y HA 0.531 5.079 4.550 -0.002 0.000 0.334 155 Y C -0.206 175.492 175.900 -0.337 0.000 1.094 155 Y CA -0.915 56.965 58.100 -0.367 0.000 1.126 155 Y CB 0.971 39.017 38.460 -0.689 0.000 1.217 155 Y HN 0.395 nan 8.280 nan 0.000 0.462 156 F N -1.646 118.261 119.950 -0.072 0.000 2.611 156 F HA 0.646 5.172 4.527 -0.003 0.000 0.324 156 F C -0.481 175.435 175.800 0.194 0.000 1.061 156 F CA -1.862 56.187 58.000 0.081 0.000 0.954 156 F CB 1.274 40.363 39.000 0.148 0.000 1.301 156 F HN 0.480 nan 8.300 nan 0.000 0.482 157 E N 1.805 122.330 120.200 0.541 0.000 2.316 157 E HA 0.174 4.522 4.350 -0.003 0.000 0.275 157 E C -1.056 175.769 176.600 0.374 0.000 1.029 157 E CA -0.669 55.986 56.400 0.425 0.000 0.871 157 E CB 0.549 30.419 29.700 0.282 0.000 1.022 157 E HN 0.595 nan 8.360 nan 0.000 0.418 158 F N 5.520 125.523 119.950 0.088 0.000 2.578 158 F HA -0.008 4.518 4.527 -0.003 0.000 0.376 158 F C 0.807 176.343 175.800 -0.441 0.000 1.085 158 F CA 0.631 58.583 58.000 -0.081 0.000 1.260 158 F CB 0.187 39.172 39.000 -0.025 0.000 1.095 158 F HN 0.744 nan 8.300 nan 0.000 0.573 159 N N 1.574 119.141 118.700 -1.889 0.000 2.909 159 N HA -0.294 4.444 4.740 -0.003 0.000 0.242 159 N C -0.728 174.276 175.510 -0.842 0.000 0.975 159 N CA 0.923 52.987 53.050 -1.643 0.000 0.921 159 N CB -1.521 36.553 38.487 -0.689 0.000 1.112 159 N HN 0.595 nan 8.380 nan 0.000 0.581 160 N N 1.169 119.518 118.700 -0.584 0.000 2.589 160 N HA 0.277 5.015 4.740 -0.003 0.000 0.232 160 N C 1.188 176.793 175.510 0.158 0.000 1.015 160 N CA -0.152 52.851 53.050 -0.079 0.000 0.931 160 N CB 0.784 39.297 38.487 0.043 0.000 1.150 160 N HN -0.112 nan 8.380 nan 0.000 0.512 161 V N 3.453 123.502 119.914 0.225 0.000 2.287 161 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 161 V C 1.685 177.847 176.094 0.112 0.000 1.053 161 V CA 1.760 64.200 62.300 0.233 0.000 1.027 161 V CB -0.318 31.595 31.823 0.150 0.000 0.646 161 V HN 0.558 nan 8.190 nan 0.000 0.447 162 E N 0.122 120.374 120.200 0.087 0.000 2.085 162 E HA -0.234 4.115 4.350 -0.003 0.000 0.194 162 E C 1.934 178.574 176.600 0.067 0.000 0.994 162 E CA 1.607 58.044 56.400 0.062 0.000 0.801 162 E CB -0.505 29.228 29.700 0.055 0.000 0.743 162 E HN 0.662 nan 8.360 nan 0.000 0.453 163 D N -0.540 119.922 120.400 0.103 0.000 2.117 163 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 163 D C 1.754 178.117 176.300 0.105 0.000 0.982 163 D CA 0.458 54.538 54.000 0.134 0.000 0.828 163 D CB -0.049 40.877 40.800 0.210 0.000 0.967 163 D HN 0.120 nan 8.370 nan 0.000 0.464 164 L N 0.694 121.943 121.223 0.044 0.000 2.046 164 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 164 L C 2.176 178.953 176.870 -0.154 0.000 1.077 164 L CA 1.600 56.318 54.840 -0.202 0.000 0.747 164 L CB -0.436 41.390 42.059 -0.388 0.000 0.896 164 L HN -0.080 nan 8.230 nan 0.000 0.432 165 R N -0.177 120.278 120.500 -0.076 0.000 2.083 165 R HA -0.177 4.161 4.340 -0.003 0.000 0.237 165 R C 2.282 178.545 176.300 -0.062 0.000 1.137 165 R CA 1.900 57.965 56.100 -0.058 0.000 0.951 165 R CB -0.547 29.751 30.300 -0.004 0.000 0.851 165 R HN 0.537 nan 8.270 nan 0.000 0.434 166 R N 1.055 121.541 120.500 -0.023 0.000 2.237 166 R HA -0.085 4.253 4.340 -0.003 0.000 0.219 166 R C 1.137 177.410 176.300 -0.045 0.000 1.080 166 R CA 1.400 57.490 56.100 -0.016 0.000 0.995 166 R CB -0.108 30.204 30.300 0.019 0.000 0.875 166 R HN 0.124 nan 8.270 nan 0.000 0.462 167 K N -0.129 120.234 120.400 -0.061 0.000 2.374 167 K HA 0.206 4.524 4.320 -0.003 0.000 0.196 167 K C 0.108 176.599 176.600 -0.182 0.000 1.023 167 K CA -0.191 56.052 56.287 -0.072 0.000 1.103 167 K CB 0.392 32.903 32.500 0.018 0.000 0.848 167 K HN 0.071 nan 8.250 nan 0.000 0.528 168 M N 1.224 120.641 119.600 -0.306 0.000 2.242 168 M HA 0.127 4.605 4.480 -0.003 0.000 0.344 168 M C 0.391 176.254 176.300 -0.727 0.000 1.140 168 M CA 0.330 55.269 55.300 -0.602 0.000 1.160 168 M CB 0.988 33.063 32.600 -0.874 0.000 1.491 168 M HN 0.044 nan 8.290 nan 0.000 0.459 169 S N 0.604 115.862 115.700 -0.738 0.000 2.611 169 S HA 0.306 4.775 4.470 -0.003 0.000 0.268 169 S C 0.299 174.822 174.600 -0.127 0.000 1.156 169 S CA -0.585 57.393 58.200 -0.371 0.000 0.817 169 S CB 1.004 64.092 63.200 -0.187 0.000 1.122 169 S HN 0.764 nan 8.310 nan 0.000 0.466 170 E N 0.048 120.310 120.200 0.102 0.000 2.338 170 E HA -0.124 4.224 4.350 -0.003 0.000 0.197 170 E C 0.058 176.654 176.600 -0.006 0.000 1.007 170 E CA 1.164 57.637 56.400 0.121 0.000 0.849 170 E CB -0.461 29.288 29.700 0.081 0.000 0.774 170 E HN 0.589 nan 8.360 nan 0.000 0.506 171 D N 1.050 121.398 120.400 -0.086 0.000 2.349 171 D HA 0.049 4.687 4.640 -0.003 0.000 0.224 171 D C -0.139 176.048 176.300 -0.189 0.000 1.029 171 D CA 0.173 54.075 54.000 -0.163 0.000 0.879 171 D CB 0.521 41.178 40.800 -0.239 0.000 0.906 171 D HN 0.032 nan 8.370 nan 0.000 0.528 172 V N 1.799 121.628 119.914 -0.140 0.000 2.461 172 V HA 0.013 4.131 4.120 -0.003 0.000 0.275 172 V C 1.654 177.714 176.094 -0.056 0.000 1.047 172 V CA -0.473 61.748 62.300 -0.132 0.000 0.955 172 V CB 1.385 33.115 31.823 -0.153 0.000 0.988 172 V HN 0.366 nan 8.190 nan 0.000 0.471 173 C N 2.522 121.795 119.300 -0.044 0.000 2.735 173 C HA 0.780 5.238 4.460 -0.003 0.000 0.271 173 C C 0.807 175.813 174.990 0.026 0.000 1.281 173 C CA 0.062 59.105 59.018 0.040 0.000 1.719 173 C CB -0.955 26.823 27.740 0.064 0.000 2.024 173 C HN 1.011 nan 8.230 nan 0.000 0.566 174 A N -0.237 122.581 122.820 -0.003 0.000 2.599 174 A HA 0.657 4.975 4.320 -0.003 0.000 0.294 174 A C -1.604 176.029 177.584 0.082 0.000 1.055 174 A CA -0.208 51.839 52.037 0.017 0.000 0.683 174 A CB 0.742 19.801 19.000 0.098 0.000 1.278 174 A HN 0.436 nan 8.150 nan 0.000 0.412 175 V N 1.488 121.444 119.914 0.071 0.000 2.483 175 V HA 0.549 4.668 4.120 -0.003 0.000 0.297 175 V C -1.308 174.929 176.094 0.238 0.000 1.027 175 V CA -0.262 62.148 62.300 0.183 0.000 0.855 175 V CB 1.141 32.987 31.823 0.039 0.000 0.995 175 V HN 0.689 nan 8.190 nan 0.000 0.424 176 F N 5.510 125.565 119.950 0.176 0.000 2.420 176 F HA 0.747 5.272 4.527 -0.004 0.000 0.342 176 F C 0.034 176.060 175.800 0.376 0.000 1.113 176 F CA -0.642 57.451 58.000 0.155 0.000 1.059 176 F CB 1.421 40.370 39.000 -0.085 0.000 1.128 176 F HN 0.193 nan 8.300 nan 0.000 0.475 177 L N 2.857 124.407 121.223 0.545 0.000 2.472 177 L HA 0.376 4.715 4.340 -0.003 0.000 0.260 177 L C -0.968 176.187 176.870 0.476 0.000 0.963 177 L CA -0.825 54.381 54.840 0.611 0.000 0.829 177 L CB 2.709 45.129 42.059 0.602 0.000 1.348 177 L HN 0.486 nan 8.230 nan 0.000 0.408 178 E N 3.297 123.742 120.200 0.407 0.000 2.167 178 E HA 0.202 4.550 4.350 -0.003 0.000 0.284 178 E C -1.815 174.881 176.600 0.161 0.000 1.016 178 E CA -1.621 54.916 56.400 0.227 0.000 0.817 178 E CB 1.602 31.363 29.700 0.103 0.000 1.080 178 E HN 0.297 nan 8.360 nan 0.000 0.397 179 P HA -0.126 nan 4.420 nan 0.000 0.218 179 P C -0.265 177.141 177.300 0.178 0.000 1.148 179 P CA 1.299 64.325 63.100 -0.123 0.000 0.822 179 P CB 0.316 31.919 31.700 -0.162 0.000 0.784 180 I N -1.103 119.575 120.570 0.181 0.000 2.497 180 I HA 0.158 4.327 4.170 -0.003 0.000 0.284 180 I C -0.066 176.070 176.117 0.031 0.000 1.060 180 I CA -0.853 60.550 61.300 0.172 0.000 1.071 180 I CB 1.940 40.043 38.000 0.170 0.000 1.216 180 I HN -0.240 nan 8.210 nan 0.000 0.442 181 Q N 3.335 123.049 119.800 -0.144 0.000 2.337 181 Q HA 0.185 4.523 4.340 -0.003 0.000 0.270 181 Q C 0.843 176.789 176.000 -0.090 0.000 1.002 181 Q CA 0.236 55.901 55.803 -0.231 0.000 0.888 181 Q CB 1.809 30.257 28.738 -0.483 0.000 1.222 181 Q HN 0.929 nan 8.270 nan 0.000 0.400 182 G N 1.730 110.500 108.800 -0.049 0.000 2.805 182 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.214 182 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.214 182 G C 0.863 175.740 174.900 -0.039 0.000 1.220 182 G CA -0.083 45.006 45.100 -0.019 0.000 0.854 182 G HN 0.494 nan 8.290 nan 0.000 0.623 183 E N 1.801 121.966 120.200 -0.058 0.000 2.171 183 E HA -0.155 4.193 4.350 -0.003 0.000 0.197 183 E C 2.795 179.364 176.600 -0.052 0.000 0.997 183 E CA 1.440 57.778 56.400 -0.104 0.000 0.810 183 E CB -0.435 29.122 29.700 -0.239 0.000 0.738 183 E HN 0.518 nan 8.360 nan 0.000 0.467 184 S N -0.913 114.759 115.700 -0.047 0.000 2.555 184 S HA 0.132 4.600 4.470 -0.003 0.000 0.230 184 S C 1.373 175.949 174.600 -0.040 0.000 0.978 184 S CA 0.715 58.887 58.200 -0.047 0.000 0.934 184 S CB 0.207 63.356 63.200 -0.084 0.000 0.766 184 S HN 0.293 nan 8.310 nan 0.000 0.533 185 G N 1.375 110.154 108.800 -0.035 0.000 2.189 185 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.113 185 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.113 185 G C -0.005 174.882 174.900 -0.022 0.000 1.038 185 G CA -0.563 44.523 45.100 -0.022 0.000 0.704 185 G HN 0.728 nan 8.290 nan 0.000 0.490 186 I N -1.454 119.103 120.570 -0.020 0.000 7.874 186 I HA -0.187 3.981 4.170 -0.003 0.000 0.126 186 I C 0.121 176.242 176.117 0.007 0.000 1.833 186 I CA 0.541 61.840 61.300 -0.003 0.000 2.070 186 I CB -2.047 35.958 38.000 0.008 0.000 3.702 186 I HN 0.503 nan 8.210 nan 0.000 0.179 187 V N 7.574 127.490 119.914 0.004 0.000 2.357 187 V HA 0.368 4.487 4.120 -0.003 0.000 0.281 187 V C -2.025 174.188 176.094 0.198 0.000 1.015 187 V CA -1.461 60.880 62.300 0.069 0.000 0.827 187 V CB 2.053 33.888 31.823 0.020 0.000 1.018 187 V HN 0.368 nan 8.190 nan 0.000 0.432 188 P HA 0.308 nan 4.420 nan 0.000 0.271 188 P C -0.124 177.432 177.300 0.427 0.000 1.216 188 P CA 0.176 63.476 63.100 0.333 0.000 0.776 188 P CB 0.825 32.680 31.700 0.258 0.000 0.881 189 A N 2.669 125.743 122.820 0.423 0.000 2.332 189 A HA 0.502 4.820 4.320 -0.003 0.000 0.258 189 A C 0.469 178.141 177.584 0.146 0.000 1.087 189 A CA -0.034 52.057 52.037 0.090 0.000 0.802 189 A CB -0.357 18.591 19.000 -0.087 0.000 1.042 189 A HN 0.596 nan 8.150 nan 0.000 0.489 190 T N -1.160 113.435 114.554 0.068 0.000 2.913 190 T HA 0.301 4.649 4.350 -0.003 0.000 0.287 190 T C 0.919 175.730 174.700 0.185 0.000 1.008 190 T CA -0.178 62.021 62.100 0.165 0.000 1.067 190 T CB 1.184 70.112 68.868 0.101 0.000 0.996 190 T HN 0.724 nan 8.240 nan 0.000 0.513 191 K N 0.789 121.358 120.400 0.282 0.000 2.103 191 K HA -0.203 4.116 4.320 -0.003 0.000 0.207 191 K C 2.108 178.788 176.600 0.132 0.000 1.048 191 K CA 1.714 58.165 56.287 0.274 0.000 0.930 191 K CB -0.133 32.536 32.500 0.282 0.000 0.716 191 K HN 0.864 nan 8.250 nan 0.000 0.444 192 E N -0.375 119.896 120.200 0.119 0.000 2.077 192 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 192 E C 1.830 178.475 176.600 0.075 0.000 0.989 192 E CA 1.164 57.615 56.400 0.084 0.000 0.800 192 E CB -0.196 29.554 29.700 0.084 0.000 0.746 192 E HN 0.372 nan 8.360 nan 0.000 0.452 193 F N 1.296 121.206 119.950 -0.066 0.000 2.102 193 F HA -0.129 4.396 4.527 -0.003 0.000 0.298 193 F C 1.898 177.634 175.800 -0.107 0.000 1.105 193 F CA 1.281 59.210 58.000 -0.118 0.000 1.239 193 F CB -0.233 38.640 39.000 -0.211 0.000 0.991 193 F HN 0.003 nan 8.300 nan 0.000 0.474 194 L N -0.120 121.001 121.223 -0.170 0.000 2.083 194 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 194 L C 2.335 179.130 176.870 -0.126 0.000 1.083 194 L CA 1.617 56.345 54.840 -0.188 0.000 0.752 194 L CB -0.832 41.142 42.059 -0.143 0.000 0.899 194 L HN 0.193 nan 8.230 nan 0.000 0.433 195 E N -0.220 119.938 120.200 -0.070 0.000 2.110 195 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 195 E C 2.090 178.626 176.600 -0.107 0.000 0.988 195 E CA 0.829 57.200 56.400 -0.049 0.000 0.804 195 E CB 0.055 29.754 29.700 -0.002 0.000 0.745 195 E HN 0.405 nan 8.360 nan 0.000 0.458 196 E N 0.550 120.656 120.200 -0.156 0.000 2.106 196 E HA -0.118 4.231 4.350 -0.003 0.000 0.192 196 E C 2.027 178.476 176.600 -0.251 0.000 0.984 196 E CA 0.880 57.176 56.400 -0.174 0.000 0.806 196 E CB -0.219 29.386 29.700 -0.158 0.000 0.750 196 E HN 0.233 nan 8.360 nan 0.000 0.458 197 A N 1.594 124.179 122.820 -0.391 0.000 1.902 197 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 197 A C 2.234 179.674 177.584 -0.239 0.000 1.181 197 A CA 1.918 53.724 52.037 -0.384 0.000 0.623 197 A CB -0.402 18.329 19.000 -0.450 0.000 0.818 197 A HN 0.105 nan 8.150 nan 0.000 0.443 198 R N 0.388 120.767 120.500 -0.201 0.000 2.081 198 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 198 R C 1.967 178.178 176.300 -0.149 0.000 1.131 198 R CA 2.204 58.193 56.100 -0.186 0.000 0.960 198 R CB -0.420 29.791 30.300 -0.149 0.000 0.856 198 R HN 0.565 nan 8.270 nan 0.000 0.436 199 K N -0.073 120.253 120.400 -0.122 0.000 2.057 199 K HA -0.071 4.248 4.320 -0.003 0.000 0.206 199 K C 2.118 178.674 176.600 -0.073 0.000 1.050 199 K CA 1.540 57.771 56.287 -0.092 0.000 0.935 199 K CB -0.208 32.247 32.500 -0.075 0.000 0.715 199 K HN 0.198 nan 8.250 nan 0.000 0.439 200 L N 0.553 121.737 121.223 -0.065 0.000 2.093 200 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 200 L C 2.578 179.487 176.870 0.066 0.000 1.085 200 L CA 0.835 55.694 54.840 0.031 0.000 0.755 200 L CB -0.444 41.601 42.059 -0.024 0.000 0.904 200 L HN 0.296 nan 8.230 nan 0.000 0.435 201 C N -0.234 119.036 119.300 -0.049 0.000 2.435 201 C HA -0.131 4.327 4.460 -0.003 0.000 0.279 201 C C 2.388 177.347 174.990 -0.051 0.000 1.321 201 C CA 0.460 59.442 59.018 -0.059 0.000 1.752 201 C CB -0.729 26.919 27.740 -0.153 0.000 1.959 201 C HN 0.549 nan 8.230 nan 0.000 0.500 202 D N 0.375 120.726 120.400 -0.081 0.000 2.123 202 D HA -0.123 4.515 4.640 -0.003 0.000 0.200 202 D C 2.100 178.351 176.300 -0.082 0.000 0.976 202 D CA 0.981 54.929 54.000 -0.086 0.000 0.831 202 D CB -0.565 40.176 40.800 -0.098 0.000 0.974 202 D HN 0.619 nan 8.370 nan 0.000 0.469 203 E N -0.338 119.801 120.200 -0.101 0.000 2.077 203 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 203 E C 0.951 177.358 176.600 -0.322 0.000 0.989 203 E CA 0.912 57.175 56.400 -0.228 0.000 0.800 203 E CB 0.002 29.523 29.700 -0.299 0.000 0.746 203 E HN 0.340 nan 8.360 nan 0.000 0.452 204 Y N 0.291 120.552 120.300 -0.065 0.000 2.493 204 Y HA 0.116 4.664 4.550 -0.004 0.000 0.275 204 Y C -0.038 175.840 175.900 -0.037 0.000 1.183 204 Y CA 0.326 58.393 58.100 -0.055 0.000 1.258 204 Y CB 0.406 38.827 38.460 -0.065 0.000 1.108 204 Y HN 0.027 nan 8.280 nan 0.000 0.521 205 D N 0.578 121.017 120.400 0.065 0.000 2.737 205 D HA -0.178 4.460 4.640 -0.003 0.000 0.238 205 D C -0.393 175.991 176.300 0.140 0.000 1.157 205 D CA 0.731 54.782 54.000 0.085 0.000 0.694 205 D CB -0.818 40.030 40.800 0.080 0.000 1.021 205 D HN 0.367 nan 8.370 nan 0.000 0.420 206 A N 0.699 123.550 122.820 0.052 0.000 2.354 206 A HA 0.797 5.115 4.320 -0.003 0.000 0.321 206 A C -0.142 177.350 177.584 -0.153 0.000 1.125 206 A CA -0.785 51.253 52.037 0.001 0.000 0.799 206 A CB 1.222 20.214 19.000 -0.013 0.000 1.293 206 A HN 0.250 nan 8.150 nan 0.000 0.452 207 L N 1.261 122.347 121.223 -0.229 0.000 2.292 207 L HA 0.349 4.688 4.340 -0.003 0.000 0.284 207 L C -0.559 176.120 176.870 -0.318 0.000 1.065 207 L CA -0.685 53.939 54.840 -0.360 0.000 0.806 207 L CB 1.172 42.980 42.059 -0.417 0.000 1.175 207 L HN 0.632 nan 8.230 nan 0.000 0.431 208 L N 5.178 126.165 121.223 -0.394 0.000 2.260 208 L HA 0.394 4.732 4.340 -0.003 0.000 0.289 208 L C -0.442 176.097 176.870 -0.552 0.000 1.057 208 L CA 0.044 54.623 54.840 -0.435 0.000 0.811 208 L CB 1.303 43.048 42.059 -0.524 0.000 1.184 208 L HN 0.249 nan 8.230 nan 0.000 0.429 209 V N 6.285 125.898 119.914 -0.502 0.000 2.384 209 V HA 0.413 4.531 4.120 -0.003 0.000 0.287 209 V C -0.488 175.485 176.094 -0.203 0.000 1.020 209 V CA -0.490 61.467 62.300 -0.572 0.000 0.850 209 V CB 1.089 32.195 31.823 -1.195 0.000 0.987 209 V HN 0.447 nan 8.190 nan 0.000 0.436 210 F N 2.894 122.713 119.950 -0.218 0.000 2.404 210 F HA 0.398 4.923 4.527 -0.003 0.000 0.354 210 F C 0.418 176.231 175.800 0.021 0.000 1.122 210 F CA -1.697 56.277 58.000 -0.044 0.000 1.080 210 F CB 1.358 40.356 39.000 -0.004 0.000 1.131 210 F HN 0.497 nan 8.300 nan 0.000 0.471 211 D N 3.732 124.325 120.400 0.322 0.000 2.411 211 D HA 0.086 4.724 4.640 -0.003 0.000 0.225 211 D C 0.102 176.573 176.300 0.285 0.000 1.156 211 D CA 0.144 54.332 54.000 0.313 0.000 0.874 211 D CB 0.408 41.498 40.800 0.483 0.000 1.034 211 D HN 0.594 nan 8.370 nan 0.000 0.502 212 E N 2.908 123.276 120.200 0.279 0.000 2.499 212 E HA 0.064 4.413 4.350 -0.003 0.000 0.207 212 E C 1.468 178.248 176.600 0.300 0.000 1.034 212 E CA -0.159 56.429 56.400 0.314 0.000 1.098 212 E CB 1.036 31.005 29.700 0.449 0.000 1.148 212 E HN 0.328 nan 8.360 nan 0.000 0.447 213 V N 0.813 120.880 119.914 0.254 0.000 2.407 213 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 213 V C 2.357 178.558 176.094 0.179 0.000 1.055 213 V CA 2.107 64.539 62.300 0.221 0.000 1.049 213 V CB -0.198 31.755 31.823 0.216 0.000 0.662 213 V HN 0.348 nan 8.190 nan 0.000 0.455 214 Q N -0.838 119.061 119.800 0.166 0.000 2.324 214 Q HA -0.095 4.243 4.340 -0.003 0.000 0.207 214 Q C 2.181 178.245 176.000 0.107 0.000 0.928 214 Q CA 1.367 57.240 55.803 0.118 0.000 0.890 214 Q CB 0.147 28.944 28.738 0.098 0.000 1.001 214 Q HN 0.826 nan 8.270 nan 0.000 0.517 215 C N -0.695 118.689 119.300 0.140 0.000 2.626 215 C HA 0.511 4.970 4.460 -0.003 0.000 0.266 215 C C 1.308 176.386 174.990 0.148 0.000 1.317 215 C CA -0.429 58.669 59.018 0.133 0.000 1.716 215 C CB -1.218 26.615 27.740 0.155 0.000 1.819 215 C HN 0.389 nan 8.230 nan 0.000 0.578 216 G N -0.996 107.922 108.800 0.196 0.000 2.525 216 G HA2 0.486 4.444 3.960 -0.003 0.000 0.287 216 G HA3 0.486 4.444 3.960 -0.003 0.000 0.287 216 G C 0.339 175.179 174.900 -0.101 0.000 1.350 216 G CA -0.380 44.823 45.100 0.172 0.000 1.039 216 G HN 0.350 nan 8.290 nan 0.000 0.513 217 M N -0.587 118.731 119.600 -0.469 0.000 2.350 217 M HA -0.206 4.272 4.480 -0.003 0.000 0.190 217 M C 1.481 177.631 176.300 -0.251 0.000 0.710 217 M CA 1.105 56.162 55.300 -0.405 0.000 0.495 217 M CB -2.256 30.241 32.600 -0.171 0.000 1.136 217 M HN 2.225 nan 8.290 nan 0.000 0.901 218 G N -0.433 108.206 108.800 -0.269 0.000 2.245 218 G HA2 -0.409 3.550 3.960 -0.003 0.000 0.264 218 G HA3 -0.409 3.550 3.960 -0.003 0.000 0.264 218 G C 0.909 175.783 174.900 -0.043 0.000 0.985 218 G CA 0.978 46.010 45.100 -0.114 0.000 0.625 218 G HN 0.604 nan 8.290 nan 0.000 0.536 219 R N 0.697 121.169 120.500 -0.047 0.000 2.152 219 R HA -0.055 4.283 4.340 -0.003 0.000 0.232 219 R C 2.768 179.059 176.300 -0.015 0.000 1.117 219 R CA 2.362 58.447 56.100 -0.025 0.000 0.981 219 R CB -0.405 29.886 30.300 -0.015 0.000 0.870 219 R HN 0.630 nan 8.270 nan 0.000 0.451 220 T N -4.109 110.440 114.554 -0.009 0.000 3.129 220 T HA 0.231 4.579 4.350 -0.003 0.000 0.251 220 T C 1.272 175.959 174.700 -0.021 0.000 1.117 220 T CA 0.521 62.617 62.100 -0.005 0.000 1.034 220 T CB 0.752 69.628 68.868 0.013 0.000 0.968 220 T HN 0.417 nan 8.240 nan 0.000 0.526 221 G N 0.812 109.599 108.800 -0.021 0.000 2.238 221 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.217 221 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.217 221 G C 0.008 174.897 174.900 -0.017 0.000 0.996 221 G CA -0.140 44.949 45.100 -0.019 0.000 0.632 221 G HN 0.585 nan 8.290 nan 0.000 0.503 222 K N -0.372 120.009 120.400 -0.032 0.000 2.295 222 K HA 0.675 4.994 4.320 -0.003 0.000 0.239 222 K C 0.974 177.518 176.600 -0.093 0.000 0.991 222 K CA -0.866 55.394 56.287 -0.045 0.000 0.845 222 K CB 1.670 34.140 32.500 -0.049 0.000 1.197 222 K HN 0.115 nan 8.250 nan 0.000 0.441 223 L N 0.599 121.746 121.223 -0.128 0.000 2.013 223 L HA -0.046 4.292 4.340 -0.003 0.000 0.212 223 L C -0.035 176.492 176.870 -0.571 0.000 1.073 223 L CA 2.027 56.678 54.840 -0.314 0.000 0.753 223 L CB -0.102 41.819 42.059 -0.231 0.000 0.890 223 L HN 0.462 nan 8.230 nan 0.000 0.432 224 F N -2.727 117.203 119.950 -0.032 0.000 2.563 224 F HA 0.520 5.045 4.527 -0.003 0.000 0.316 224 F C 1.056 176.846 175.800 -0.017 0.000 1.076 224 F CA -0.452 57.565 58.000 0.029 0.000 0.921 224 F CB 1.232 40.319 39.000 0.144 0.000 1.209 224 F HN -0.145 nan 8.300 nan 0.000 0.462 225 A N 2.124 125.133 122.820 0.314 0.000 1.978 225 A HA -0.237 4.082 4.320 -0.003 0.000 0.220 225 A C 1.896 179.692 177.584 0.353 0.000 1.170 225 A CA 2.133 54.330 52.037 0.268 0.000 0.636 225 A CB -1.407 17.783 19.000 0.316 0.000 0.810 225 A HN 0.895 nan 8.150 nan 0.000 0.448 226 Y N 0.115 120.645 120.300 0.384 0.000 2.333 226 Y HA -0.148 4.400 4.550 -0.003 0.000 0.290 226 Y C 1.930 178.044 175.900 0.357 0.000 1.144 226 Y CA 1.581 59.930 58.100 0.415 0.000 1.228 226 Y CB -0.743 38.029 38.460 0.520 0.000 0.985 226 Y HN 0.428 nan 8.280 nan 0.000 0.542 227 Q N 0.428 119.989 119.800 -0.398 0.000 2.311 227 Q HA -0.063 4.275 4.340 -0.003 0.000 0.203 227 Q C 1.915 177.886 176.000 -0.049 0.000 0.954 227 Q CA 0.848 56.468 55.803 -0.306 0.000 0.885 227 Q CB 0.013 28.526 28.738 -0.374 0.000 0.963 227 Q HN 0.433 nan 8.270 nan 0.000 0.471 228 K N -0.090 120.299 120.400 -0.017 0.000 2.076 228 K HA -0.063 4.256 4.320 -0.003 0.000 0.204 228 K C 1.691 178.251 176.600 -0.067 0.000 1.051 228 K CA 1.060 57.302 56.287 -0.075 0.000 0.949 228 K CB -0.011 32.387 32.500 -0.170 0.000 0.726 228 K HN 0.254 nan 8.250 nan 0.000 0.443 229 Y N 0.443 120.792 120.300 0.081 0.000 2.337 229 Y HA -0.008 4.540 4.550 -0.003 0.000 0.293 229 Y C 1.566 177.539 175.900 0.121 0.000 1.123 229 Y CA 1.169 59.332 58.100 0.105 0.000 1.201 229 Y CB -0.084 38.455 38.460 0.131 0.000 1.011 229 Y HN 0.356 nan 8.280 nan 0.000 0.545 230 G N 0.046 109.024 108.800 0.297 0.000 2.137 230 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.237 230 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.237 230 G C -0.547 174.507 174.900 0.256 0.000 1.002 230 G CA 0.214 45.454 45.100 0.234 0.000 0.702 230 G HN 0.153 nan 8.290 nan 0.000 0.515 231 V N 0.605 120.734 119.914 0.358 0.000 2.409 231 V HA 0.575 4.693 4.120 -0.003 0.000 0.291 231 V C 0.400 176.677 176.094 0.305 0.000 1.020 231 V CA -0.887 61.580 62.300 0.278 0.000 0.848 231 V CB 1.954 33.951 31.823 0.290 0.000 0.990 231 V HN 0.289 nan 8.190 nan 0.000 0.430 232 V N 7.944 127.876 119.914 0.030 0.000 2.383 232 V HA 0.397 4.515 4.120 -0.003 0.000 0.275 232 V C -1.817 173.897 176.094 -0.634 0.000 1.036 232 V CA -1.480 60.659 62.300 -0.268 0.000 0.889 232 V CB 1.478 33.161 31.823 -0.233 0.000 0.985 232 V HN 0.734 nan 8.190 nan 0.000 0.459 233 P HA 0.296 nan 4.420 nan 0.000 0.276 233 P C 0.054 176.742 177.300 -1.019 0.000 1.252 233 P CA -0.370 62.070 63.100 -1.100 0.000 0.802 233 P CB 1.445 32.410 31.700 -1.226 0.000 1.035 234 D N -0.673 119.271 120.400 -0.760 0.000 2.162 234 D HA 0.029 4.667 4.640 -0.003 0.000 0.203 234 D C 0.328 176.338 176.300 -0.483 0.000 0.967 234 D CA 1.324 54.944 54.000 -0.632 0.000 0.840 234 D CB 0.368 40.867 40.800 -0.502 0.000 0.972 234 D HN 0.100 nan 8.370 nan 0.000 0.482 235 V N 1.356 121.018 119.914 -0.420 0.000 2.735 235 V HA 0.394 4.513 4.120 -0.003 0.000 0.310 235 V C -0.724 175.270 176.094 -0.166 0.000 1.061 235 V CA -0.931 61.238 62.300 -0.218 0.000 0.913 235 V CB 2.711 34.374 31.823 -0.268 0.000 1.005 235 V HN -0.061 nan 8.190 nan 0.000 0.428 236 L N 4.321 125.532 121.223 -0.019 0.000 2.409 236 L HA 0.852 5.190 4.340 -0.003 0.000 0.272 236 L C 0.024 176.879 176.870 -0.026 0.000 0.980 236 L CA 0.188 55.013 54.840 -0.025 0.000 0.826 236 L CB 2.271 44.289 42.059 -0.068 0.000 1.268 236 L HN 0.889 nan 8.230 nan 0.000 0.407 237 T N 0.664 115.242 114.554 0.040 0.000 2.855 237 T HA 0.790 5.138 4.350 -0.003 0.000 0.281 237 T C -0.220 174.573 174.700 0.154 0.000 1.007 237 T CA -0.541 61.617 62.100 0.097 0.000 1.009 237 T CB 1.684 70.637 68.868 0.141 0.000 0.983 237 T HN 0.770 nan 8.240 nan 0.000 0.455 238 T N 0.089 114.752 114.554 0.183 0.000 2.894 238 T HA 0.775 5.123 4.350 -0.003 0.000 0.309 238 T C -0.755 174.078 174.700 0.221 0.000 1.208 238 T CA 0.279 62.533 62.100 0.257 0.000 1.016 238 T CB 1.258 70.340 68.868 0.357 0.000 1.192 238 T HN 1.420 nan 8.240 nan 0.000 0.491 239 A N 2.679 125.622 122.820 0.205 0.000 5.650 239 A HA 0.705 5.023 4.320 -0.003 0.000 0.194 239 A C 0.457 178.117 177.584 0.127 0.000 0.895 239 A CA 0.445 52.580 52.037 0.163 0.000 0.804 239 A CB -0.472 18.624 19.000 0.159 0.000 2.103 239 A HN 0.967 nan 8.150 nan 0.000 1.022 240 K N -1.665 118.796 120.400 0.101 0.000 3.138 240 K HA -0.340 3.978 4.320 -0.003 0.000 0.187 240 K C 1.478 178.101 176.600 0.038 0.000 0.767 240 K CA 2.275 58.602 56.287 0.066 0.000 0.521 240 K CB -1.621 30.920 32.500 0.069 0.000 0.757 240 K HN 1.351 nan 8.250 nan 0.000 0.792 241 G N 0.946 109.761 108.800 0.026 0.000 2.498 241 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.219 241 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.219 241 G C 1.268 176.160 174.900 -0.014 0.000 1.119 241 G CA 1.019 46.112 45.100 -0.011 0.000 0.766 241 G HN 0.297 nan 8.290 nan 0.000 0.552 242 L N 1.390 122.632 121.223 0.031 0.000 2.089 242 L HA 0.007 4.345 4.340 -0.003 0.000 0.213 242 L C 2.367 179.241 176.870 0.007 0.000 1.079 242 L CA 2.313 57.179 54.840 0.043 0.000 0.758 242 L CB -0.593 41.536 42.059 0.118 0.000 0.891 242 L HN 0.127 nan 8.230 nan 0.000 0.433 243 G N -2.623 106.178 108.800 0.001 0.000 3.233 243 G HA2 0.321 4.280 3.960 -0.003 0.000 0.234 243 G HA3 0.321 4.280 3.960 -0.003 0.000 0.234 243 G C 1.093 175.968 174.900 -0.041 0.000 1.137 243 G CA 0.236 45.322 45.100 -0.023 0.000 0.763 243 G HN 0.804 nan 8.290 nan 0.000 0.549 244 G N -0.558 108.212 108.800 -0.051 0.000 2.233 244 G HA2 0.135 4.093 3.960 -0.003 0.000 0.270 244 G HA3 0.135 4.093 3.960 -0.003 0.000 0.270 244 G C 1.161 176.032 174.900 -0.048 0.000 1.011 244 G CA 1.371 46.430 45.100 -0.068 0.000 0.762 244 G HN 1.808 nan 8.290 nan 0.000 0.511 245 G N -3.238 105.545 108.800 -0.029 0.000 2.624 245 G HA2 0.088 4.046 3.960 -0.003 0.000 0.190 245 G HA3 0.088 4.046 3.960 -0.003 0.000 0.190 245 G C 0.218 175.113 174.900 -0.009 0.000 1.008 245 G CA 0.205 45.297 45.100 -0.013 0.000 0.731 245 G HN 1.405 nan 8.290 nan 0.000 0.478 246 V N 3.101 123.005 119.914 -0.018 0.000 2.461 246 V HA 0.442 4.560 4.120 -0.003 0.000 0.275 246 V C -1.779 174.304 176.094 -0.019 0.000 1.047 246 V CA -1.324 60.961 62.300 -0.025 0.000 0.955 246 V CB 1.243 33.044 31.823 -0.036 0.000 0.988 246 V HN 0.130 nan 8.190 nan 0.000 0.471 247 P HA 0.302 nan 4.420 nan 0.000 0.262 247 P C -0.484 176.820 177.300 0.005 0.000 1.199 247 P CA 0.574 63.672 63.100 -0.004 0.000 0.763 247 P CB 0.353 32.041 31.700 -0.021 0.000 0.790 248 I N 1.887 122.482 120.570 0.042 0.000 2.842 248 I HA 0.678 4.846 4.170 -0.003 0.000 0.296 248 I C -1.138 175.054 176.117 0.125 0.000 1.538 248 I CA -0.443 60.898 61.300 0.068 0.000 0.994 248 I CB 2.026 40.045 38.000 0.031 0.000 1.372 248 I HN 0.504 nan 8.210 nan 0.000 0.478 249 G N 3.996 112.905 108.800 0.181 0.000 2.690 249 G HA2 0.917 4.875 3.960 -0.003 0.000 0.291 249 G HA3 0.917 4.875 3.960 -0.003 0.000 0.291 249 G C -2.030 173.030 174.900 0.267 0.000 1.403 249 G CA -0.203 45.023 45.100 0.210 0.000 0.864 249 G HN 1.001 nan 8.290 nan 0.000 0.480 250 A N -0.502 122.453 122.820 0.225 0.000 2.594 250 A HA 0.812 5.131 4.320 -0.003 0.000 0.295 250 A C -1.541 176.108 177.584 0.109 0.000 1.071 250 A CA -0.538 51.590 52.037 0.151 0.000 0.685 250 A CB 1.860 20.931 19.000 0.119 0.000 1.285 250 A HN 1.487 nan 8.150 nan 0.000 0.405 251 V N 1.733 121.688 119.914 0.067 0.000 2.588 251 V HA 0.549 4.667 4.120 -0.003 0.000 0.304 251 V C -0.718 175.356 176.094 -0.033 0.000 1.042 251 V CA -0.200 62.130 62.300 0.050 0.000 0.877 251 V CB 1.496 33.382 31.823 0.105 0.000 0.996 251 V HN 0.704 nan 8.190 nan 0.000 0.425 252 I N 5.256 125.785 120.570 -0.068 0.000 2.433 252 I HA 0.712 4.880 4.170 -0.003 0.000 0.292 252 I C -0.414 175.711 176.117 0.014 0.000 1.001 252 I CA -0.937 60.291 61.300 -0.120 0.000 1.119 252 I CB 2.069 39.876 38.000 -0.321 0.000 1.289 252 I HN 0.527 nan 8.210 nan 0.000 0.438 253 V N 2.138 122.079 119.914 0.045 0.000 2.914 253 V HA 0.665 4.783 4.120 -0.003 0.000 0.314 253 V C -0.543 175.663 176.094 0.187 0.000 1.084 253 V CA -0.786 61.576 62.300 0.104 0.000 0.963 253 V CB 1.709 33.531 31.823 -0.003 0.000 1.025 253 V HN 0.831 nan 8.190 nan 0.000 0.432 254 N N 1.585 120.367 118.700 0.137 0.000 2.418 254 N HA 0.278 5.017 4.740 -0.003 0.000 0.283 254 N C 0.675 176.192 175.510 0.011 0.000 1.267 254 N CA -0.377 52.727 53.050 0.090 0.000 0.975 254 N CB 0.147 38.576 38.487 -0.097 0.000 1.167 254 N HN 0.677 nan 8.380 nan 0.000 0.581 255 E N -0.265 119.938 120.200 0.005 0.000 2.110 255 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 255 E C 1.703 178.299 176.600 -0.007 0.000 0.988 255 E CA 0.798 57.201 56.400 0.005 0.000 0.804 255 E CB -0.218 29.488 29.700 0.010 0.000 0.745 255 E HN 0.636 nan 8.360 nan 0.000 0.458 256 R N 0.517 120.991 120.500 -0.043 0.000 2.091 256 R HA -0.114 4.224 4.340 -0.003 0.000 0.238 256 R C 1.830 178.091 176.300 -0.065 0.000 1.136 256 R CA 1.576 57.651 56.100 -0.041 0.000 0.959 256 R CB -0.099 30.125 30.300 -0.127 0.000 0.856 256 R HN 0.082 nan 8.270 nan 0.000 0.437 257 A N 0.303 123.032 122.820 -0.151 0.000 2.275 257 A HA 0.014 4.332 4.320 -0.003 0.000 0.212 257 A C 0.566 178.125 177.584 -0.042 0.000 1.201 257 A CA -0.116 51.819 52.037 -0.170 0.000 0.843 257 A CB -0.153 18.699 19.000 -0.247 0.000 0.873 257 A HN 0.315 nan 8.150 nan 0.000 0.492 258 N N 1.017 119.716 118.700 -0.003 0.000 3.050 258 N HA 0.156 4.894 4.740 -0.003 0.000 0.289 258 N C 0.728 176.260 175.510 0.037 0.000 1.209 258 N CA 0.536 53.596 53.050 0.017 0.000 1.154 258 N CB 0.370 38.871 38.487 0.023 0.000 1.444 258 N HN 0.219 nan 8.380 nan 0.000 0.529 259 V N -0.225 119.714 119.914 0.041 0.000 3.643 259 V HA 0.340 4.458 4.120 -0.003 0.000 0.280 259 V C 0.792 176.898 176.094 0.021 0.000 1.351 259 V CA -0.097 62.232 62.300 0.048 0.000 1.073 259 V CB -0.527 31.352 31.823 0.092 0.000 0.863 259 V HN 0.199 nan 8.190 nan 0.000 0.436 260 L N 1.800 123.026 121.223 0.006 0.000 2.426 260 L HA 0.445 4.783 4.340 -0.003 0.000 0.271 260 L C 0.328 177.207 176.870 0.015 0.000 1.169 260 L CA 0.568 55.406 54.840 -0.004 0.000 0.836 260 L CB 0.499 42.540 42.059 -0.030 0.000 1.112 260 L HN 0.377 nan 8.230 nan 0.000 0.465 261 E N 2.685 122.894 120.200 0.014 0.000 2.339 261 E HA 0.396 4.745 4.350 -0.003 0.000 0.262 261 E C -2.440 174.173 176.600 0.021 0.000 0.934 261 E CA -2.136 54.276 56.400 0.020 0.000 0.802 261 E CB 1.426 31.134 29.700 0.014 0.000 1.275 261 E HN 0.349 nan 8.360 nan 0.000 0.427 262 P HA -0.060 nan 4.420 nan 0.000 0.260 262 P C 0.456 177.761 177.300 0.007 0.000 1.172 262 P CA 1.410 64.518 63.100 0.013 0.000 0.760 262 P CB 0.192 31.898 31.700 0.009 0.000 0.773 263 G N 3.272 112.075 108.800 0.006 0.000 2.217 263 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.246 263 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.246 263 G C 1.043 175.952 174.900 0.014 0.000 0.990 263 G CA 0.282 45.384 45.100 0.002 0.000 0.627 263 G HN 0.444 nan 8.290 nan 0.000 0.522 264 D N -0.153 120.261 120.400 0.023 0.000 2.178 264 D HA 0.136 4.775 4.640 -0.003 0.000 0.202 264 D C 0.969 177.319 176.300 0.083 0.000 0.974 264 D CA 1.842 55.859 54.000 0.030 0.000 0.841 264 D CB 0.085 40.891 40.800 0.011 0.000 0.953 264 D HN 0.673 nan 8.370 nan 0.000 0.478 265 H N -2.100 116.930 119.070 -0.068 0.000 3.042 265 H HA 0.574 5.128 4.556 -0.003 0.000 0.346 265 H C -0.466 174.874 175.328 0.020 0.000 1.294 265 H CA -0.079 55.911 56.048 -0.097 0.000 1.141 265 H CB 1.537 31.123 29.762 -0.292 0.000 1.872 265 H HN 0.031 nan 8.280 nan 0.000 0.541 266 G N 0.089 108.596 108.800 -0.488 0.000 2.441 266 G HA2 0.475 4.433 3.960 -0.003 0.000 0.294 266 G HA3 0.475 4.433 3.960 -0.003 0.000 0.294 266 G C -1.557 173.256 174.900 -0.144 0.000 1.393 266 G CA -0.061 44.974 45.100 -0.107 0.000 0.796 266 G HN 0.707 nan 8.290 nan 0.000 0.494 267 T N -1.767 112.771 114.554 -0.027 0.000 3.047 267 T HA 0.531 4.879 4.350 -0.003 0.000 0.340 267 T C 1.086 175.753 174.700 -0.054 0.000 1.421 267 T CA 0.685 62.767 62.100 -0.030 0.000 1.090 267 T CB 1.390 70.290 68.868 0.053 0.000 1.292 267 T HN 0.561 nan 8.240 nan 0.000 0.480 268 T N 3.073 117.551 114.554 -0.126 0.000 2.668 268 T HA 0.048 4.396 4.350 -0.003 0.000 0.262 268 T C 1.313 176.010 174.700 -0.004 0.000 1.045 268 T CA 1.518 63.512 62.100 -0.176 0.000 1.152 268 T CB -0.331 68.252 68.868 -0.474 0.000 0.864 268 T HN 0.594 nan 8.240 nan 0.000 0.419 269 F N 1.565 121.543 119.950 0.046 0.000 2.512 269 F HA 0.317 4.842 4.527 -0.003 0.000 0.296 269 F C 1.928 177.753 175.800 0.042 0.000 1.110 269 F CA -1.015 57.013 58.000 0.047 0.000 1.446 269 F CB -1.153 37.832 39.000 -0.026 0.000 1.092 269 F HN 0.095 nan 8.300 nan 0.000 0.554 270 G N -0.280 108.628 108.800 0.179 0.000 2.265 270 G HA2 0.326 4.284 3.960 -0.003 0.000 0.240 270 G HA3 0.326 4.284 3.960 -0.003 0.000 0.240 270 G C 1.174 176.073 174.900 -0.000 0.000 1.270 270 G CA 0.253 45.388 45.100 0.059 0.000 0.901 270 G HN 0.773 nan 8.290 nan 0.000 0.507 271 G N 1.606 110.375 108.800 -0.051 0.000 2.148 271 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.254 271 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.254 271 G C 0.454 175.267 174.900 -0.145 0.000 0.981 271 G CA 0.413 45.400 45.100 -0.187 0.000 0.670 271 G HN 1.511 nan 8.290 nan 0.000 0.528 272 N N 0.384 119.060 118.700 -0.039 0.000 2.416 272 N HA 0.416 5.154 4.740 -0.003 0.000 0.246 272 N C -0.515 174.960 175.510 -0.059 0.000 1.260 272 N CA -0.759 52.306 53.050 0.025 0.000 0.897 272 N CB 0.912 39.500 38.487 0.169 0.000 1.110 272 N HN 0.136 nan 8.380 nan 0.000 0.439 273 P HA -0.188 nan 4.420 nan 0.000 0.218 273 P C 1.293 178.562 177.300 -0.052 0.000 1.149 273 P CA 0.716 63.788 63.100 -0.047 0.000 0.817 273 P CB 0.153 31.844 31.700 -0.016 0.000 0.785 274 L N 0.361 121.564 121.223 -0.033 0.000 2.005 274 L HA 0.004 4.342 4.340 -0.003 0.000 0.207 274 L C 2.590 179.422 176.870 -0.064 0.000 1.072 274 L CA 2.109 56.925 54.840 -0.039 0.000 0.744 274 L CB -1.601 40.441 42.059 -0.028 0.000 0.895 274 L HN -0.093 nan 8.230 nan 0.000 0.433 275 A N -1.438 121.334 122.820 -0.081 0.000 1.898 275 A HA -0.218 4.101 4.320 -0.003 0.000 0.216 275 A C 2.360 179.859 177.584 -0.142 0.000 1.181 275 A CA 1.765 53.743 52.037 -0.099 0.000 0.620 275 A CB -1.455 17.487 19.000 -0.097 0.000 0.819 275 A HN 0.627 nan 8.150 nan 0.000 0.442 276 C N -1.318 117.856 119.300 -0.210 0.000 2.435 276 C HA 0.004 4.462 4.460 -0.003 0.000 0.279 276 C C 2.748 177.649 174.990 -0.149 0.000 1.321 276 C CA 1.204 60.057 59.018 -0.276 0.000 1.752 276 C CB -1.215 26.287 27.740 -0.397 0.000 1.959 276 C HN 0.715 nan 8.230 nan 0.000 0.500 277 R N 1.959 122.398 120.500 -0.103 0.000 2.081 277 R HA -0.052 4.286 4.340 -0.003 0.000 0.235 277 R C 2.127 178.391 176.300 -0.061 0.000 1.131 277 R CA 2.071 58.132 56.100 -0.065 0.000 0.960 277 R CB -0.732 29.541 30.300 -0.046 0.000 0.856 277 R HN 0.426 nan 8.270 nan 0.000 0.436 278 A N -0.412 122.369 122.820 -0.065 0.000 1.877 278 A HA -0.023 4.295 4.320 -0.003 0.000 0.216 278 A C 2.406 179.950 177.584 -0.067 0.000 1.186 278 A CA 1.682 53.684 52.037 -0.060 0.000 0.620 278 A CB -1.450 17.517 19.000 -0.054 0.000 0.822 278 A HN 0.528 nan 8.150 nan 0.000 0.443 279 G N -0.598 108.161 108.800 -0.068 0.000 2.440 279 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.218 279 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.218 279 G C 1.507 176.381 174.900 -0.043 0.000 1.154 279 G CA 1.259 46.331 45.100 -0.046 0.000 0.767 279 G HN 0.324 nan 8.290 nan 0.000 0.552 280 V N 0.915 120.801 119.914 -0.047 0.000 2.343 280 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 280 V C 3.160 179.219 176.094 -0.057 0.000 1.051 280 V CA 2.355 64.633 62.300 -0.036 0.000 1.036 280 V CB -0.884 30.921 31.823 -0.030 0.000 0.654 280 V HN 0.390 nan 8.190 nan 0.000 0.451 281 T N -0.090 114.424 114.554 -0.068 0.000 2.708 281 T HA -0.168 4.180 4.350 -0.003 0.000 0.266 281 T C 1.949 176.563 174.700 -0.143 0.000 1.037 281 T CA 1.681 63.727 62.100 -0.088 0.000 1.146 281 T CB -0.234 68.588 68.868 -0.077 0.000 0.865 281 T HN 0.272 nan 8.240 nan 0.000 0.435 282 V N 1.448 121.274 119.914 -0.147 0.000 2.261 282 V HA -0.140 3.978 4.120 -0.003 0.000 0.246 282 V C 2.418 178.382 176.094 -0.216 0.000 1.047 282 V CA 1.520 63.700 62.300 -0.199 0.000 1.015 282 V CB -0.587 31.146 31.823 -0.151 0.000 0.642 282 V HN 0.486 nan 8.190 nan 0.000 0.446 283 I N -0.473 120.010 120.570 -0.143 0.000 2.264 283 I HA -0.275 3.893 4.170 -0.003 0.000 0.248 283 I C 2.534 178.560 176.117 -0.152 0.000 1.111 283 I CA 1.645 62.866 61.300 -0.132 0.000 1.382 283 I CB -0.442 37.526 38.000 -0.053 0.000 1.060 283 I HN 0.308 nan 8.210 nan 0.000 0.418 284 K N 0.284 120.607 120.400 -0.129 0.000 2.148 284 K HA -0.154 4.164 4.320 -0.003 0.000 0.204 284 K C 2.031 178.527 176.600 -0.172 0.000 1.050 284 K CA 0.977 57.196 56.287 -0.114 0.000 0.942 284 K CB -0.010 32.445 32.500 -0.075 0.000 0.724 284 K HN 0.248 nan 8.250 nan 0.000 0.446 285 E N 0.953 120.996 120.200 -0.261 0.000 2.072 285 E HA -0.085 4.263 4.350 -0.003 0.000 0.190 285 E C 2.098 178.264 176.600 -0.724 0.000 0.982 285 E CA 0.807 56.976 56.400 -0.385 0.000 0.803 285 E CB -0.105 29.332 29.700 -0.438 0.000 0.755 285 E HN 0.285 nan 8.360 nan 0.000 0.453 286 L N 0.991 121.767 121.223 -0.746 0.000 2.131 286 L HA -0.118 4.220 4.340 -0.003 0.000 0.210 286 L C 2.347 178.988 176.870 -0.383 0.000 1.092 286 L CA 1.685 56.019 54.840 -0.844 0.000 0.759 286 L CB -0.674 41.101 42.059 -0.472 0.000 0.903 286 L HN 0.193 nan 8.230 nan 0.000 0.435 287 T N -3.622 110.791 114.554 -0.234 0.000 3.107 287 T HA 0.004 4.352 4.350 -0.003 0.000 0.249 287 T C 0.785 175.459 174.700 -0.043 0.000 1.096 287 T CA -0.301 61.743 62.100 -0.093 0.000 1.012 287 T CB -0.024 68.805 68.868 -0.066 0.000 0.977 287 T HN 0.095 nan 8.240 nan 0.000 0.527 288 K N 1.974 122.338 120.400 -0.060 0.000 2.436 288 K HA 0.034 4.352 4.320 -0.003 0.000 0.275 288 K C 0.165 176.812 176.600 0.079 0.000 0.999 288 K CA -0.291 56.005 56.287 0.015 0.000 0.980 288 K CB 0.405 32.926 32.500 0.034 0.000 0.919 288 K HN 0.119 nan 8.250 nan 0.000 0.484 289 E N 2.306 122.544 120.200 0.063 0.000 2.585 289 E HA -0.038 4.310 4.350 -0.003 0.000 0.252 289 E C 0.746 177.397 176.600 0.086 0.000 0.981 289 E CA 1.819 58.257 56.400 0.064 0.000 0.943 289 E CB -0.181 29.546 29.700 0.045 0.000 0.923 289 E HN 0.748 nan 8.360 nan 0.000 0.486 290 G N 4.096 112.944 108.800 0.080 0.000 2.234 290 G HA2 -0.398 3.561 3.960 -0.003 0.000 0.260 290 G HA3 -0.398 3.561 3.960 -0.003 0.000 0.260 290 G C 0.745 175.693 174.900 0.081 0.000 0.987 290 G CA 0.315 45.455 45.100 0.067 0.000 0.625 290 G HN 0.582 nan 8.290 nan 0.000 0.532 291 F N 1.154 121.097 119.950 -0.011 0.000 2.046 291 F HA 0.128 4.653 4.527 -0.003 0.000 0.297 291 F C 2.582 178.363 175.800 -0.032 0.000 1.123 291 F CA 2.368 60.356 58.000 -0.021 0.000 1.199 291 F CB -0.376 38.607 39.000 -0.028 0.000 0.972 291 F HN 0.177 nan 8.300 nan 0.000 0.474 292 L N -0.141 121.257 121.223 0.292 0.000 2.191 292 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 292 L C 2.156 179.036 176.870 0.017 0.000 1.103 292 L CA 0.996 55.927 54.840 0.152 0.000 0.769 292 L CB -0.622 41.510 42.059 0.121 0.000 0.908 292 L HN 0.130 nan 8.230 nan 0.000 0.438 293 E N 0.178 120.384 120.200 0.010 0.000 2.106 293 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 293 E C 2.053 178.627 176.600 -0.043 0.000 0.984 293 E CA 0.927 57.322 56.400 -0.008 0.000 0.806 293 E CB -0.064 29.639 29.700 0.006 0.000 0.750 293 E HN 0.433 nan 8.360 nan 0.000 0.458 294 E N 0.009 120.147 120.200 -0.102 0.000 2.106 294 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 294 E C 2.039 178.526 176.600 -0.188 0.000 0.984 294 E CA 0.997 57.309 56.400 -0.147 0.000 0.806 294 E CB 0.049 29.602 29.700 -0.245 0.000 0.750 294 E HN 0.071 nan 8.360 nan 0.000 0.458 295 V N 1.588 121.365 119.914 -0.229 0.000 2.343 295 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 295 V C 2.403 178.442 176.094 -0.093 0.000 1.051 295 V CA 2.172 64.360 62.300 -0.186 0.000 1.036 295 V CB -0.494 31.254 31.823 -0.125 0.000 0.654 295 V HN 0.314 nan 8.190 nan 0.000 0.451 296 E N 0.245 120.413 120.200 -0.053 0.000 2.077 296 E HA -0.262 4.087 4.350 -0.003 0.000 0.193 296 E C 2.130 178.737 176.600 0.011 0.000 0.989 296 E CA 1.669 58.059 56.400 -0.018 0.000 0.800 296 E CB -0.097 29.598 29.700 -0.009 0.000 0.746 296 E HN 0.734 nan 8.360 nan 0.000 0.452 297 E N 0.386 120.598 120.200 0.020 0.000 2.072 297 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 297 E C 2.142 178.830 176.600 0.147 0.000 0.985 297 E CA 1.092 57.546 56.400 0.091 0.000 0.801 297 E CB 0.020 29.787 29.700 0.112 0.000 0.750 297 E HN 0.204 nan 8.360 nan 0.000 0.452 298 K N 0.277 120.684 120.400 0.012 0.000 2.097 298 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 298 K C 2.254 178.890 176.600 0.060 0.000 1.050 298 K CA 1.030 57.268 56.287 -0.081 0.000 0.938 298 K CB -0.195 32.091 32.500 -0.357 0.000 0.718 298 K HN 0.139 nan 8.250 nan 0.000 0.442 299 G N 1.583 110.395 108.800 0.020 0.000 2.418 299 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.217 299 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.217 299 G C 1.341 176.285 174.900 0.073 0.000 1.158 299 G CA 0.693 45.813 45.100 0.034 0.000 0.771 299 G HN 0.183 nan 8.290 nan 0.000 0.545 300 N N -0.388 118.368 118.700 0.093 0.000 2.120 300 N HA -0.109 4.630 4.740 -0.003 0.000 0.188 300 N C 1.779 177.378 175.510 0.148 0.000 1.024 300 N CA 0.924 54.033 53.050 0.099 0.000 0.852 300 N CB -0.484 38.061 38.487 0.097 0.000 1.003 300 N HN 0.447 nan 8.380 nan 0.000 0.424 301 Y N 1.235 121.594 120.300 0.098 0.000 2.145 301 Y HA -0.130 4.419 4.550 -0.003 0.000 0.286 301 Y C 2.223 178.189 175.900 0.110 0.000 1.145 301 Y CA 1.098 59.281 58.100 0.137 0.000 1.148 301 Y CB -0.562 38.075 38.460 0.295 0.000 0.981 301 Y HN 0.002 nan 8.280 nan 0.000 0.507 302 L N -0.034 121.274 121.223 0.142 0.000 2.017 302 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 302 L C 2.345 179.199 176.870 -0.027 0.000 1.073 302 L CA 2.267 57.141 54.840 0.057 0.000 0.745 302 L CB -1.026 41.134 42.059 0.168 0.000 0.894 302 L HN 0.418 nan 8.230 nan 0.000 0.432 303 M N -0.114 119.484 119.600 -0.004 0.000 2.117 303 M HA -0.223 4.255 4.480 -0.003 0.000 0.262 303 M C 2.288 178.551 176.300 -0.061 0.000 1.065 303 M CA 1.997 57.277 55.300 -0.035 0.000 1.114 303 M CB -0.602 31.991 32.600 -0.011 0.000 1.361 303 M HN 0.333 nan 8.290 nan 0.000 0.408 304 K N -0.106 120.257 120.400 -0.061 0.000 2.032 304 K HA -0.224 4.094 4.320 -0.003 0.000 0.209 304 K C 1.862 178.395 176.600 -0.112 0.000 1.048 304 K CA 1.833 58.075 56.287 -0.075 0.000 0.927 304 K CB -0.148 32.311 32.500 -0.068 0.000 0.712 304 K HN 0.408 nan 8.250 nan 0.000 0.441 305 K N 0.455 120.745 120.400 -0.183 0.000 2.097 305 K HA -0.099 4.220 4.320 -0.003 0.000 0.205 305 K C 2.193 178.719 176.600 -0.123 0.000 1.050 305 K CA 1.268 57.452 56.287 -0.172 0.000 0.938 305 K CB -0.102 32.254 32.500 -0.241 0.000 0.718 305 K HN 0.210 nan 8.250 nan 0.000 0.442 306 L N 1.037 122.178 121.223 -0.138 0.000 2.156 306 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 306 L C 2.426 179.224 176.870 -0.120 0.000 1.095 306 L CA 1.051 55.790 54.840 -0.167 0.000 0.770 306 L CB -0.306 41.613 42.059 -0.234 0.000 0.914 306 L HN 0.224 nan 8.230 nan 0.000 0.439 307 Q N -0.047 119.700 119.800 -0.089 0.000 2.119 307 Q HA -0.189 4.149 4.340 -0.003 0.000 0.201 307 Q C 1.982 177.962 176.000 -0.034 0.000 0.972 307 Q CA 1.230 56.997 55.803 -0.059 0.000 0.847 307 Q CB -0.006 28.705 28.738 -0.045 0.000 0.903 307 Q HN 0.563 nan 8.270 nan 0.000 0.433 308 E N 0.758 120.939 120.200 -0.031 0.000 2.077 308 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 308 E C 1.938 178.562 176.600 0.040 0.000 0.989 308 E CA 0.934 57.333 56.400 -0.001 0.000 0.800 308 E CB -0.152 29.544 29.700 -0.008 0.000 0.746 308 E HN 0.320 nan 8.360 nan 0.000 0.452 309 M N 1.186 120.803 119.600 0.029 0.000 2.159 309 M HA -0.185 4.293 4.480 -0.003 0.000 0.263 309 M C 2.313 178.690 176.300 0.130 0.000 1.063 309 M CA 1.313 56.671 55.300 0.097 0.000 1.110 309 M CB 0.098 32.649 32.600 -0.082 0.000 1.374 309 M HN -0.130 nan 8.290 nan 0.000 0.411 310 K N 0.396 120.812 120.400 0.025 0.000 2.057 310 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 310 K C 1.540 178.170 176.600 0.050 0.000 1.049 310 K CA 1.561 57.858 56.287 0.017 0.000 0.931 310 K CB -0.195 32.285 32.500 -0.034 0.000 0.714 310 K HN 0.399 nan 8.250 nan 0.000 0.440 311 E N 0.574 120.798 120.200 0.041 0.000 2.072 311 E HA -0.162 4.186 4.350 -0.003 0.000 0.190 311 E C 1.913 178.534 176.600 0.035 0.000 0.982 311 E CA 0.885 57.302 56.400 0.029 0.000 0.803 311 E CB -0.084 29.624 29.700 0.014 0.000 0.755 311 E HN 0.513 nan 8.360 nan 0.000 0.453 312 E N -0.463 119.777 120.200 0.067 0.000 2.152 312 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 312 E C -0.249 176.280 176.600 -0.118 0.000 0.983 312 E CA 0.397 56.795 56.400 -0.003 0.000 0.818 312 E CB 0.206 29.934 29.700 0.047 0.000 0.758 312 E HN 0.102 nan 8.360 nan 0.000 0.467 313 Y N 1.172 121.475 120.300 0.006 0.000 2.342 313 Y HA 0.137 4.686 4.550 -0.003 0.000 0.338 313 Y C 0.440 176.357 175.900 0.028 0.000 0.965 313 Y CA -0.912 57.202 58.100 0.023 0.000 1.159 313 Y CB 1.533 40.018 38.460 0.041 0.000 1.157 313 Y HN -0.058 nan 8.280 nan 0.000 0.486 314 D N 1.601 122.061 120.400 0.101 0.000 2.263 314 D HA -0.135 4.504 4.640 -0.003 0.000 0.208 314 D C 2.082 178.453 176.300 0.119 0.000 0.971 314 D CA 1.235 55.283 54.000 0.081 0.000 0.867 314 D CB 0.115 40.939 40.800 0.039 0.000 0.929 314 D HN 0.495 nan 8.370 nan 0.000 0.492 315 V N -1.578 118.444 119.914 0.180 0.000 3.141 315 V HA 0.002 4.121 4.120 -0.003 0.000 0.265 315 V C 0.997 177.250 176.094 0.264 0.000 1.126 315 V CA 0.207 62.630 62.300 0.206 0.000 1.141 315 V CB -0.536 31.415 31.823 0.212 0.000 0.743 315 V HN -0.171 nan 8.190 nan 0.000 0.492 316 V N 1.413 121.451 119.914 0.206 0.000 2.368 316 V HA 0.664 4.782 4.120 -0.003 0.000 0.266 316 V C 1.417 177.514 176.094 0.005 0.000 1.045 316 V CA 0.536 62.877 62.300 0.068 0.000 0.899 316 V CB 0.386 32.219 31.823 0.017 0.000 1.006 316 V HN 0.428 nan 8.190 nan 0.000 0.470 317 A N 3.855 126.650 122.820 -0.042 0.000 1.975 317 A HA 0.191 4.509 4.320 -0.003 0.000 0.215 317 A C 0.717 178.265 177.584 -0.061 0.000 1.170 317 A CA 0.972 52.990 52.037 -0.032 0.000 0.656 317 A CB 0.038 19.028 19.000 -0.016 0.000 0.821 317 A HN 0.763 nan 8.150 nan 0.000 0.449 318 D N -3.182 117.147 120.400 -0.118 0.000 2.648 318 D HA 0.463 5.101 4.640 -0.003 0.000 0.244 318 D C -1.829 174.379 176.300 -0.154 0.000 1.244 318 D CA -0.176 53.761 54.000 -0.105 0.000 0.772 318 D CB 1.784 42.539 40.800 -0.074 0.000 1.379 318 D HN -0.024 nan 8.370 nan 0.000 0.428 319 V N 2.695 122.538 119.914 -0.119 0.000 2.623 319 V HA 0.669 4.787 4.120 -0.003 0.000 0.304 319 V C -0.343 175.702 176.094 -0.082 0.000 1.054 319 V CA -0.592 61.627 62.300 -0.134 0.000 0.882 319 V CB 1.793 33.531 31.823 -0.141 0.000 1.002 319 V HN 0.502 nan 8.190 nan 0.000 0.424 320 R N 2.280 122.737 120.500 -0.071 0.000 2.837 320 R HA 0.933 5.271 4.340 -0.003 0.000 0.271 320 R C -0.068 176.223 176.300 -0.015 0.000 0.993 320 R CA -0.532 55.551 56.100 -0.027 0.000 0.931 320 R CB 2.524 32.819 30.300 -0.008 0.000 1.206 320 R HN 1.056 nan 8.270 nan 0.000 0.474 321 G N 0.598 109.406 108.800 0.012 0.000 2.369 321 G HA2 0.279 4.237 3.960 -0.003 0.000 0.293 321 G HA3 0.279 4.237 3.960 -0.003 0.000 0.293 321 G C -1.849 173.065 174.900 0.023 0.000 1.301 321 G CA -0.822 44.291 45.100 0.022 0.000 0.913 321 G HN 0.483 nan 8.290 nan 0.000 0.540 322 M N 0.235 119.849 119.600 0.022 0.000 2.365 322 M HA 0.526 5.004 4.480 -0.003 0.000 0.287 322 M C 0.864 177.167 176.300 0.004 0.000 1.154 322 M CA 1.061 56.365 55.300 0.006 0.000 0.941 322 M CB 1.596 34.199 32.600 0.005 0.000 1.704 322 M HN 2.780 nan 8.290 nan 0.000 0.479 323 G N 3.124 111.920 108.800 -0.006 0.000 2.651 323 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.315 323 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.315 323 G C -0.091 174.804 174.900 -0.007 0.000 1.258 323 G CA 0.507 45.600 45.100 -0.010 0.000 1.002 323 G HN 0.748 nan 8.290 nan 0.000 0.551 324 L N 0.414 121.624 121.223 -0.022 0.000 2.978 324 L HA 0.523 4.861 4.340 -0.003 0.000 0.239 324 L C 0.805 177.666 176.870 -0.014 0.000 1.293 324 L CA 0.010 54.830 54.840 -0.033 0.000 1.085 324 L CB 0.232 42.236 42.059 -0.092 0.000 1.432 324 L HN 0.486 nan 8.230 nan 0.000 0.512 325 M N 1.722 121.330 119.600 0.012 0.000 2.016 325 M HA 0.484 4.962 4.480 -0.003 0.000 0.315 325 M C -1.469 174.854 176.300 0.039 0.000 0.930 325 M CA -0.163 55.155 55.300 0.029 0.000 0.899 325 M CB 0.788 33.408 32.600 0.033 0.000 1.401 325 M HN 0.048 nan 8.290 nan 0.000 0.386 326 I N 2.702 123.307 120.570 0.060 0.000 2.545 326 I HA 0.667 4.835 4.170 -0.003 0.000 0.292 326 I C 0.224 176.353 176.117 0.021 0.000 1.040 326 I CA -1.007 60.311 61.300 0.030 0.000 1.068 326 I CB 2.354 40.360 38.000 0.011 0.000 1.251 326 I HN 0.677 nan 8.210 nan 0.000 0.424 327 G N 6.020 114.802 108.800 -0.030 0.000 2.452 327 G HA2 0.794 4.752 3.960 -0.003 0.000 0.324 327 G HA3 0.794 4.752 3.960 -0.003 0.000 0.324 327 G C -0.998 173.812 174.900 -0.150 0.000 1.214 327 G CA -0.459 44.610 45.100 -0.053 0.000 0.947 327 G HN 0.473 nan 8.290 nan 0.000 0.478 328 I N 1.140 121.578 120.570 -0.220 0.000 2.410 328 I HA 0.295 4.463 4.170 -0.003 0.000 0.286 328 I C -0.020 175.744 176.117 -0.588 0.000 1.009 328 I CA -0.504 60.546 61.300 -0.416 0.000 1.111 328 I CB 2.081 39.777 38.000 -0.507 0.000 1.262 328 I HN 0.387 nan 8.210 nan 0.000 0.443 329 Q N 5.514 125.002 119.800 -0.520 0.000 2.256 329 Q HA 0.557 4.895 4.340 -0.003 0.000 0.257 329 Q C -1.516 174.142 176.000 -0.571 0.000 0.936 329 Q CA -0.555 54.985 55.803 -0.438 0.000 0.903 329 Q CB 1.427 30.053 28.738 -0.186 0.000 1.263 329 Q HN 0.443 nan 8.270 nan 0.000 0.440 330 F N 1.074 121.023 119.950 -0.002 0.000 2.483 330 F HA 0.502 5.027 4.527 -0.003 0.000 0.329 330 F C 0.749 176.555 175.800 0.009 0.000 1.064 330 F CA -0.891 57.112 58.000 0.005 0.000 0.986 330 F CB 0.894 39.900 39.000 0.010 0.000 1.218 330 F HN 0.401 nan 8.300 nan 0.000 0.484 331 R N 0.939 121.565 120.500 0.209 0.000 2.734 331 R HA -0.005 4.333 4.340 -0.003 0.000 0.266 331 R C 1.079 177.447 176.300 0.113 0.000 1.044 331 R CA -0.306 55.865 56.100 0.118 0.000 1.128 331 R CB 0.416 30.774 30.300 0.096 0.000 1.010 331 R HN 0.636 nan 8.270 nan 0.000 0.461 332 E N 1.909 122.152 120.200 0.071 0.000 2.160 332 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 332 E C 1.576 178.204 176.600 0.047 0.000 0.991 332 E CA 1.320 57.753 56.400 0.056 0.000 0.810 332 E CB 0.030 29.751 29.700 0.035 0.000 0.742 332 E HN 0.581 nan 8.360 nan 0.000 0.466 333 E N 0.737 120.964 120.200 0.044 0.000 2.478 333 E HA -0.049 4.299 4.350 -0.003 0.000 0.198 333 E C 0.362 176.976 176.600 0.024 0.000 1.046 333 E CA 0.193 56.610 56.400 0.030 0.000 0.870 333 E CB -0.024 29.692 29.700 0.026 0.000 0.818 333 E HN -0.064 nan 8.360 nan 0.000 0.527 334 V N 1.871 121.807 119.914 0.038 0.000 2.398 334 V HA 0.182 4.300 4.120 -0.003 0.000 0.286 334 V C -0.019 176.071 176.094 -0.007 0.000 1.026 334 V CA -0.783 61.515 62.300 -0.003 0.000 0.868 334 V CB 1.468 33.284 31.823 -0.012 0.000 0.982 334 V HN 0.158 nan 8.190 nan 0.000 0.443 335 S N 4.156 119.827 115.700 -0.047 0.000 2.474 335 S HA 0.098 4.566 4.470 -0.003 0.000 0.276 335 S C 1.489 176.049 174.600 -0.065 0.000 1.227 335 S CA -0.487 57.697 58.200 -0.027 0.000 1.050 335 S CB 0.325 63.511 63.200 -0.023 0.000 0.939 335 S HN 0.893 nan 8.310 nan 0.000 0.490 336 N N 6.491 125.217 118.700 0.045 0.000 2.223 336 N HA -0.157 4.581 4.740 -0.003 0.000 0.185 336 N C 1.225 176.773 175.510 0.063 0.000 1.016 336 N CA 0.940 54.059 53.050 0.115 0.000 0.863 336 N CB -0.312 38.334 38.487 0.266 0.000 0.983 336 N HN 0.518 nan 8.380 nan 0.000 0.429 337 R N 0.843 121.367 120.500 0.041 0.000 2.075 337 R HA -0.019 4.319 4.340 -0.003 0.000 0.232 337 R C 2.090 178.411 176.300 0.035 0.000 1.126 337 R CA 0.957 57.078 56.100 0.035 0.000 0.963 337 R CB -0.747 29.551 30.300 -0.003 0.000 0.858 337 R HN 0.597 nan 8.270 nan 0.000 0.435 338 E N 0.576 120.773 120.200 -0.006 0.000 2.072 338 E HA -0.110 4.238 4.350 -0.003 0.000 0.191 338 E C 1.907 178.495 176.600 -0.019 0.000 0.985 338 E CA 0.974 57.368 56.400 -0.010 0.000 0.801 338 E CB 0.221 29.898 29.700 -0.040 0.000 0.750 338 E HN 0.007 nan 8.360 nan 0.000 0.452 339 V N 1.236 121.085 119.914 -0.109 0.000 2.295 339 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 339 V C 2.446 178.555 176.094 0.025 0.000 1.049 339 V CA 1.847 64.054 62.300 -0.155 0.000 1.024 339 V CB -0.777 30.752 31.823 -0.490 0.000 0.648 339 V HN 0.426 nan 8.190 nan 0.000 0.447 340 A N -0.440 122.453 122.820 0.122 0.000 1.902 340 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 340 A C 2.398 180.182 177.584 0.333 0.000 1.181 340 A CA 2.514 54.705 52.037 0.258 0.000 0.623 340 A CB -0.952 18.282 19.000 0.389 0.000 0.818 340 A HN 0.502 nan 8.150 nan 0.000 0.443 341 T N 0.012 114.765 114.554 0.330 0.000 2.746 341 T HA -0.100 4.248 4.350 -0.003 0.000 0.267 341 T C 1.953 176.824 174.700 0.285 0.000 1.039 341 T CA 1.483 63.802 62.100 0.366 0.000 1.142 341 T CB -0.132 68.866 68.868 0.217 0.000 0.866 341 T HN 0.333 nan 8.240 nan 0.000 0.444 342 K N 0.841 121.335 120.400 0.157 0.000 2.148 342 K HA 0.042 4.360 4.320 -0.003 0.000 0.204 342 K C 2.538 179.186 176.600 0.079 0.000 1.050 342 K CA 0.590 56.936 56.287 0.099 0.000 0.942 342 K CB -0.960 31.562 32.500 0.036 0.000 0.724 342 K HN 0.381 nan 8.250 nan 0.000 0.446 343 C N 0.577 119.926 119.300 0.081 0.000 2.429 343 C HA -0.110 4.349 4.460 -0.003 0.000 0.277 343 C C 2.533 177.536 174.990 0.022 0.000 1.262 343 C CA 0.285 59.321 59.018 0.030 0.000 1.733 343 C CB -1.026 26.735 27.740 0.034 0.000 2.010 343 C HN 0.456 nan 8.230 nan 0.000 0.483 344 F N 2.250 122.157 119.950 -0.071 0.000 2.126 344 F HA -0.170 4.355 4.527 -0.003 0.000 0.299 344 F C 2.286 178.129 175.800 0.072 0.000 1.096 344 F CA 2.001 59.967 58.000 -0.057 0.000 1.255 344 F CB -0.563 38.338 39.000 -0.164 0.000 0.997 344 F HN 0.339 nan 8.300 nan 0.000 0.479 345 E N -0.402 119.822 120.200 0.040 0.000 2.265 345 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 345 E C 0.844 177.347 176.600 -0.162 0.000 0.996 345 E CA 0.895 57.257 56.400 -0.063 0.000 0.832 345 E CB -0.316 29.433 29.700 0.083 0.000 0.756 345 E HN 0.505 nan 8.360 nan 0.000 0.491 346 N N 0.624 119.238 118.700 -0.143 0.000 2.279 346 N HA 0.021 4.759 4.740 -0.003 0.000 0.226 346 N C -0.549 174.823 175.510 -0.229 0.000 1.126 346 N CA 0.083 53.040 53.050 -0.156 0.000 0.846 346 N CB 0.729 39.163 38.487 -0.089 0.000 1.050 346 N HN -0.049 nan 8.380 nan 0.000 0.502 347 K N -0.148 120.033 120.400 -0.366 0.000 3.230 347 K HA -0.192 4.127 4.320 -0.003 0.000 0.285 347 K C -0.537 175.910 176.600 -0.254 0.000 1.196 347 K CA 0.403 56.399 56.287 -0.485 0.000 0.838 347 K CB -1.884 30.317 32.500 -0.498 0.000 1.262 347 K HN 0.253 nan 8.250 nan 0.000 0.492 348 L N 0.475 121.589 121.223 -0.181 0.000 2.356 348 L HA 0.487 4.825 4.340 -0.003 0.000 0.277 348 L C -0.595 176.191 176.870 -0.141 0.000 0.996 348 L CA -0.625 54.080 54.840 -0.224 0.000 0.822 348 L CB 1.338 43.231 42.059 -0.277 0.000 1.256 348 L HN 0.153 nan 8.230 nan 0.000 0.413 349 L N 6.493 127.628 121.223 -0.146 0.000 2.272 349 L HA 0.745 5.083 4.340 -0.003 0.000 0.289 349 L C -0.258 176.541 176.870 -0.117 0.000 1.032 349 L CA -0.856 53.906 54.840 -0.131 0.000 0.810 349 L CB 1.461 43.472 42.059 -0.079 0.000 1.205 349 L HN 0.563 nan 8.230 nan 0.000 0.422 350 V N 1.302 121.171 119.914 -0.074 0.000 3.141 350 V HA 0.678 4.796 4.120 -0.003 0.000 0.312 350 V C -0.472 175.719 176.094 0.161 0.000 1.157 350 V CA -0.785 61.547 62.300 0.055 0.000 1.041 350 V CB 2.361 34.275 31.823 0.152 0.000 1.071 350 V HN 0.329 nan 8.190 nan 0.000 0.441 351 V N 2.177 122.201 119.914 0.184 0.000 2.334 351 V HA 0.470 4.588 4.120 -0.003 0.000 0.281 351 V C -2.408 173.793 176.094 0.177 0.000 1.016 351 V CA -1.766 60.647 62.300 0.188 0.000 0.832 351 V CB 1.082 32.974 31.823 0.114 0.000 0.999 351 V HN 0.861 nan 8.190 nan 0.000 0.439 352 P HA 0.428 nan 4.420 nan 0.000 0.269 352 P C -0.339 177.008 177.300 0.079 0.000 1.209 352 P CA 0.329 63.511 63.100 0.137 0.000 0.776 352 P CB 0.882 32.643 31.700 0.102 0.000 0.876 353 A N 1.872 124.733 122.820 0.069 0.000 2.567 353 A HA 0.773 5.091 4.320 -0.003 0.000 0.289 353 A C 0.111 177.711 177.584 0.027 0.000 1.177 353 A CA -0.288 51.767 52.037 0.030 0.000 0.694 353 A CB 0.616 19.628 19.000 0.020 0.000 1.292 353 A HN 0.549 nan 8.150 nan 0.000 0.425 354 G N -0.791 108.013 108.800 0.006 0.000 2.683 354 G HA2 0.382 4.340 3.960 -0.003 0.000 0.260 354 G HA3 0.382 4.340 3.960 -0.003 0.000 0.260 354 G C 0.171 175.073 174.900 0.003 0.000 1.238 354 G CA 0.465 45.565 45.100 0.001 0.000 0.934 354 G HN 1.129 nan 8.290 nan 0.000 0.534 355 N N -0.486 118.213 118.700 -0.002 0.000 2.735 355 N HA -0.213 4.525 4.740 -0.003 0.000 0.248 355 N C 0.631 176.152 175.510 0.019 0.000 1.083 355 N CA 1.263 54.313 53.050 0.000 0.000 0.703 355 N CB -0.970 37.510 38.487 -0.011 0.000 1.005 355 N HN 0.828 nan 8.380 nan 0.000 0.550 356 N N -0.672 118.054 118.700 0.044 0.000 2.705 356 N HA -0.207 4.531 4.740 -0.003 0.000 0.255 356 N C -0.536 175.054 175.510 0.134 0.000 1.008 356 N CA 1.667 54.776 53.050 0.098 0.000 0.742 356 N CB -0.737 37.812 38.487 0.104 0.000 0.906 356 N HN 0.670 nan 8.380 nan 0.000 0.541 357 T N -2.039 112.572 114.554 0.096 0.000 2.926 357 T HA 0.768 5.116 4.350 -0.003 0.000 0.289 357 T C 0.434 175.225 174.700 0.151 0.000 1.054 357 T CA -0.810 61.325 62.100 0.058 0.000 1.015 357 T CB 1.856 70.713 68.868 -0.019 0.000 1.167 357 T HN 0.391 nan 8.240 nan 0.000 0.526 358 I N -1.526 119.138 120.570 0.157 0.000 2.689 358 I HA 0.748 4.916 4.170 -0.003 0.000 0.299 358 I C -0.677 175.548 176.117 0.180 0.000 1.059 358 I CA -1.525 59.915 61.300 0.233 0.000 1.055 358 I CB 2.231 40.456 38.000 0.375 0.000 1.243 358 I HN 0.528 nan 8.210 nan 0.000 0.425 359 R N 3.548 124.175 120.500 0.212 0.000 2.460 359 R HA 0.533 4.871 4.340 -0.003 0.000 0.303 359 R C -1.610 174.911 176.300 0.369 0.000 0.968 359 R CA -0.644 55.584 56.100 0.212 0.000 0.889 359 R CB 1.864 32.239 30.300 0.125 0.000 1.123 359 R HN 0.452 nan 8.270 nan 0.000 0.455 360 F N 3.883 123.874 119.950 0.070 0.000 2.361 360 F HA 0.313 4.838 4.527 -0.003 0.000 0.364 360 F C 0.090 175.899 175.800 0.014 0.000 1.120 360 F CA -0.836 57.239 58.000 0.125 0.000 1.102 360 F CB 0.798 39.897 39.000 0.165 0.000 1.183 360 F HN 0.283 nan 8.300 nan 0.000 0.476 361 L N 7.071 128.309 121.223 0.025 0.000 2.637 361 L HA 0.296 4.634 4.340 -0.003 0.000 0.241 361 L C -2.402 174.292 176.870 -0.292 0.000 1.398 361 L CA -1.625 53.159 54.840 -0.093 0.000 0.895 361 L CB 0.721 42.756 42.059 -0.040 0.000 1.183 361 L HN 0.284 nan 8.230 nan 0.000 0.497 362 P HA 0.217 nan 4.420 nan 0.000 0.274 362 P C -2.592 174.423 177.300 -0.475 0.000 1.246 362 P CA -1.408 61.169 63.100 -0.872 0.000 0.795 362 P CB 0.114 30.855 31.700 -1.598 0.000 1.006 363 P HA 0.102 nan 4.420 nan 0.000 0.270 363 P C 1.115 178.288 177.300 -0.212 0.000 1.223 363 P CA 0.010 62.958 63.100 -0.254 0.000 0.785 363 P CB 0.764 32.328 31.700 -0.227 0.000 0.923 364 L N 1.203 122.361 121.223 -0.108 0.000 2.456 364 L HA -0.075 4.263 4.340 -0.003 0.000 0.224 364 L C 1.920 178.699 176.870 -0.151 0.000 1.148 364 L CA 1.622 56.410 54.840 -0.086 0.000 0.825 364 L CB -1.242 40.870 42.059 0.088 0.000 0.937 364 L HN 0.491 nan 8.230 nan 0.000 0.450 365 T N -3.623 110.880 114.554 -0.085 0.000 3.144 365 T HA 0.125 4.473 4.350 -0.003 0.000 0.249 365 T C 0.645 175.270 174.700 -0.125 0.000 1.089 365 T CA -0.278 61.772 62.100 -0.084 0.000 0.989 365 T CB -0.246 68.662 68.868 0.066 0.000 0.992 365 T HN 0.020 nan 8.240 nan 0.000 0.540 366 V N 2.441 122.242 119.914 -0.189 0.000 2.788 366 V HA 0.122 4.241 4.120 -0.003 0.000 0.307 366 V C 0.099 176.089 176.094 -0.174 0.000 1.069 366 V CA -0.036 62.153 62.300 -0.185 0.000 1.173 366 V CB 0.448 32.094 31.823 -0.295 0.000 0.925 366 V HN 0.418 nan 8.190 nan 0.000 0.492 367 E N 4.586 124.745 120.200 -0.068 0.000 2.319 367 E HA 0.167 4.515 4.350 -0.003 0.000 0.268 367 E C 0.316 176.894 176.600 -0.037 0.000 1.050 367 E CA -0.265 56.108 56.400 -0.045 0.000 0.878 367 E CB 0.733 30.480 29.700 0.078 0.000 1.066 367 E HN 0.749 nan 8.360 nan 0.000 0.406 368 Y N 0.936 121.234 120.300 -0.003 0.000 2.224 368 Y HA -0.148 4.400 4.550 -0.003 0.000 0.289 368 Y C 2.281 178.234 175.900 0.089 0.000 1.146 368 Y CA 1.878 59.961 58.100 -0.027 0.000 1.182 368 Y CB -0.434 37.891 38.460 -0.225 0.000 0.983 368 Y HN 0.703 nan 8.280 nan 0.000 0.524 369 G N -0.497 108.441 108.800 0.230 0.000 2.422 369 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.218 369 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.218 369 G C 1.430 176.447 174.900 0.195 0.000 1.140 369 G CA 0.911 46.129 45.100 0.196 0.000 0.775 369 G HN 0.430 nan 8.290 nan 0.000 0.545 370 E N -0.113 120.204 120.200 0.196 0.000 2.152 370 E HA 0.046 4.394 4.350 -0.003 0.000 0.192 370 E C 2.395 179.096 176.600 0.168 0.000 0.983 370 E CA 0.181 56.682 56.400 0.168 0.000 0.818 370 E CB -0.048 29.754 29.700 0.169 0.000 0.758 370 E HN 0.444 nan 8.360 nan 0.000 0.467 371 I N 1.716 122.457 120.570 0.285 0.000 2.286 371 I HA -0.252 3.916 4.170 -0.003 0.000 0.248 371 I C 1.717 177.968 176.117 0.224 0.000 1.115 371 I CA 0.968 62.484 61.300 0.361 0.000 1.392 371 I CB -0.141 38.120 38.000 0.434 0.000 1.065 371 I HN 0.035 nan 8.210 nan 0.000 0.418 372 D N 0.809 121.355 120.400 0.242 0.000 2.117 372 D HA -0.137 4.502 4.640 -0.003 0.000 0.197 372 D C 2.354 178.695 176.300 0.068 0.000 0.987 372 D CA 1.227 55.330 54.000 0.172 0.000 0.829 372 D CB -0.284 40.635 40.800 0.197 0.000 0.961 372 D HN 0.282 nan 8.370 nan 0.000 0.460 373 L N 0.723 121.968 121.223 0.037 0.000 2.046 373 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 373 L C 2.569 179.353 176.870 -0.145 0.000 1.077 373 L CA 1.209 56.032 54.840 -0.028 0.000 0.747 373 L CB -0.446 41.612 42.059 -0.002 0.000 0.896 373 L HN -0.019 nan 8.230 nan 0.000 0.432 374 A N -0.319 122.317 122.820 -0.306 0.000 1.877 374 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 374 A C 2.326 179.835 177.584 -0.125 0.000 1.186 374 A CA 1.886 53.620 52.037 -0.504 0.000 0.620 374 A CB -0.882 17.343 19.000 -1.292 0.000 0.822 374 A HN 0.189 nan 8.150 nan 0.000 0.443 375 V N 0.173 120.094 119.914 0.011 0.000 2.343 375 V HA -0.281 3.837 4.120 -0.003 0.000 0.247 375 V C 2.555 178.646 176.094 -0.005 0.000 1.051 375 V CA 2.358 64.689 62.300 0.053 0.000 1.036 375 V CB -0.752 31.090 31.823 0.032 0.000 0.654 375 V HN 0.807 nan 8.190 nan 0.000 0.451 376 E N -0.006 120.188 120.200 -0.009 0.000 2.077 376 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 376 E C 2.198 178.785 176.600 -0.022 0.000 0.989 376 E CA 1.933 58.330 56.400 -0.006 0.000 0.800 376 E CB -0.161 29.543 29.700 0.006 0.000 0.746 376 E HN 0.599 nan 8.360 nan 0.000 0.452 377 T N 1.458 115.984 114.554 -0.047 0.000 2.746 377 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 377 T C 1.750 176.428 174.700 -0.036 0.000 1.039 377 T CA 1.160 63.227 62.100 -0.056 0.000 1.142 377 T CB -0.266 68.538 68.868 -0.106 0.000 0.866 377 T HN 0.138 nan 8.240 nan 0.000 0.444 378 L N 1.243 122.458 121.223 -0.014 0.000 2.046 378 L HA 0.002 4.340 4.340 -0.003 0.000 0.208 378 L C 2.175 178.995 176.870 -0.082 0.000 1.077 378 L CA 1.807 56.649 54.840 0.004 0.000 0.747 378 L CB -0.507 41.604 42.059 0.086 0.000 0.896 378 L HN 0.079 nan 8.230 nan 0.000 0.432 379 K N -0.426 119.898 120.400 -0.127 0.000 2.063 379 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 379 K C 2.088 178.669 176.600 -0.032 0.000 1.048 379 K CA 1.810 57.975 56.287 -0.204 0.000 0.928 379 K CB -0.167 32.278 32.500 -0.091 0.000 0.713 379 K HN 0.353 nan 8.250 nan 0.000 0.442 380 K N 0.501 120.901 120.400 0.000 0.000 2.097 380 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 380 K C 2.071 178.682 176.600 0.018 0.000 1.049 380 K CA 1.014 57.317 56.287 0.026 0.000 0.933 380 K CB -0.063 32.443 32.500 0.011 0.000 0.717 380 K HN -0.056 nan 8.250 nan 0.000 0.442 381 V N 1.938 121.847 119.914 -0.008 0.000 2.307 381 V HA -0.219 3.900 4.120 -0.003 0.000 0.245 381 V C 2.146 178.233 176.094 -0.011 0.000 1.045 381 V CA 1.567 63.859 62.300 -0.013 0.000 1.024 381 V CB -0.358 31.450 31.823 -0.025 0.000 0.651 381 V HN 0.286 nan 8.190 nan 0.000 0.449 382 L N -0.587 120.626 121.223 -0.018 0.000 2.201 382 L HA -0.185 4.154 4.340 -0.003 0.000 0.212 382 L C 2.488 179.443 176.870 0.142 0.000 1.105 382 L CA 1.269 56.125 54.840 0.027 0.000 0.775 382 L CB -0.607 41.427 42.059 -0.040 0.000 0.913 382 L HN 0.396 nan 8.230 nan 0.000 0.440 383 Q N -0.280 119.621 119.800 0.167 0.000 2.437 383 Q HA -0.064 4.274 4.340 -0.003 0.000 0.210 383 Q C 1.791 177.840 176.000 0.082 0.000 0.972 383 Q CA 1.023 56.926 55.803 0.167 0.000 0.903 383 Q CB 0.049 28.878 28.738 0.153 0.000 0.967 383 Q HN 0.568 nan 8.270 nan 0.000 0.486 384 G N -0.519 108.314 108.800 0.055 0.000 3.274 384 G HA2 0.139 4.097 3.960 -0.003 0.000 0.250 384 G HA3 0.139 4.097 3.960 -0.003 0.000 0.250 384 G C 0.228 175.138 174.900 0.016 0.000 1.024 384 G CA -0.330 44.788 45.100 0.030 0.000 0.840 384 G HN 0.085 nan 8.290 nan 0.000 0.522 385 I N 0.000 120.577 120.570 0.011 0.000 2.984 385 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 385 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 385 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 385 I HN 0.000 nan 8.210 nan 0.000 0.494