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 2pfk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIKKIGVLTS GGDAPGMNAA IRGVVRSALT EGLEVMGIYD GYLGLYEDRM DATA SEQUENCE VQLDRYSVSD MINRGGTFLG SARFPEFRDE NIRAVAIENL KKRGIDALVV DATA SEQUENCE IGGDGSYMGA MRLTEMGFPC IGLPGTIDND IKGTDYTIGF FTALSTVVEA DATA SEQUENCE IDRLRDTSSS HQRISVVEVM GRYCGDLTLA AAIAGGCEFV VVPEVEFSRE DATA SEQUENCE DLVNEIKAGI AKGKKHAIVA ITEHMCDVDE LAHFIEKETG RETRATVLGH DATA SEQUENCE IQRGGSPVPY DRILASRMGA YAIDLLLAGY GGRCVGIQNE QLVHHDIIDA DATA SEQUENCE I 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 1 I N 1.384 121.943 120.570 -0.018 0.000 2.648 1 I HA 0.366 4.541 4.170 0.009 0.000 0.284 1 I C 0.113 176.230 176.117 0.001 0.000 1.153 1 I CA -0.019 61.278 61.300 -0.004 0.000 1.426 1 I CB 0.899 38.899 38.000 0.001 0.000 1.381 1 I HN 0.808 nan 8.210 nan 0.000 0.571 2 K N 3.430 123.836 120.400 0.010 0.000 2.424 2 K HA 0.297 4.622 4.320 0.009 0.000 0.198 2 K C -0.200 176.410 176.600 0.017 0.000 1.190 2 K CA 0.354 56.647 56.287 0.011 0.000 0.935 2 K CB 0.477 32.983 32.500 0.010 0.000 1.087 2 K HN 0.704 nan 8.250 nan 0.000 0.524 3 K N 1.008 121.424 120.400 0.027 0.000 2.535 3 K HA 0.402 4.727 4.320 0.009 0.000 0.251 3 K C -1.463 175.162 176.600 0.041 0.000 0.942 3 K CA -0.699 55.605 56.287 0.029 0.000 0.798 3 K CB 1.227 33.745 32.500 0.031 0.000 1.267 3 K HN 0.088 nan 8.250 nan 0.000 0.434 4 I N -0.248 120.340 120.570 0.030 0.000 2.892 4 I HA 0.796 4.972 4.170 0.009 0.000 0.306 4 I C -0.334 175.790 176.117 0.012 0.000 1.078 4 I CA -1.038 60.282 61.300 0.034 0.000 1.032 4 I CB 2.325 40.341 38.000 0.027 0.000 1.229 4 I HN 0.624 nan 8.210 nan 0.000 0.435 5 G N 2.468 111.272 108.800 0.006 0.000 2.420 5 G HA2 0.602 4.567 3.960 0.009 0.000 0.331 5 G HA3 0.602 4.567 3.960 0.009 0.000 0.331 5 G C -1.500 173.378 174.900 -0.036 0.000 1.168 5 G CA -0.754 44.329 45.100 -0.029 0.000 0.936 5 G HN 0.660 nan 8.290 nan 0.000 0.479 6 V N 2.761 122.630 119.914 -0.075 0.000 2.709 6 V HA 0.841 4.967 4.120 0.009 0.000 0.308 6 V C -1.027 174.974 176.094 -0.155 0.000 1.062 6 V CA -0.642 61.605 62.300 -0.087 0.000 0.901 6 V CB 1.574 33.357 31.823 -0.066 0.000 1.003 6 V HN 1.111 nan 8.190 nan 0.000 0.425 7 L N 3.651 124.779 121.223 -0.158 0.000 2.479 7 L HA 1.009 5.355 4.340 0.009 0.000 0.255 7 L C -0.500 176.251 176.870 -0.199 0.000 1.026 7 L CA -0.285 54.423 54.840 -0.220 0.000 0.842 7 L CB 2.128 44.030 42.059 -0.262 0.000 1.444 7 L HN 0.742 nan 8.230 nan 0.000 0.409 8 T N -1.371 113.054 114.554 -0.215 0.000 2.824 8 T HA 0.810 5.165 4.350 0.009 0.000 0.282 8 T C -0.398 174.183 174.700 -0.199 0.000 0.993 8 T CA -0.412 61.591 62.100 -0.162 0.000 0.967 8 T CB 1.354 70.150 68.868 -0.120 0.000 0.960 8 T HN 0.956 nan 8.240 nan 0.000 0.441 9 S N 1.673 117.269 115.700 -0.173 0.000 2.549 9 S HA 0.868 5.344 4.470 0.009 0.000 0.280 9 S C 0.213 174.777 174.600 -0.060 0.000 1.109 9 S CA 0.628 58.726 58.200 -0.170 0.000 0.905 9 S CB 0.865 63.874 63.200 -0.317 0.000 1.081 9 S HN 2.177 nan 8.310 nan 0.000 0.477 10 G N 1.836 110.624 108.800 -0.020 0.000 2.610 10 G HA2 0.211 4.177 3.960 0.009 0.000 0.304 10 G HA3 0.211 4.177 3.960 0.009 0.000 0.304 10 G C 0.134 175.042 174.900 0.013 0.000 1.309 10 G CA -0.343 44.764 45.100 0.011 0.000 0.906 10 G HN 1.387 nan 8.290 nan 0.000 0.521 11 G N 0.405 109.222 108.800 0.029 0.000 2.406 11 G HA2 0.533 4.499 3.960 0.009 0.000 0.251 11 G HA3 0.533 4.499 3.960 0.009 0.000 0.251 11 G C 0.411 175.331 174.900 0.035 0.000 1.271 11 G CA 0.870 45.994 45.100 0.040 0.000 0.859 11 G HN 1.154 nan 8.290 nan 0.000 0.540 12 D N 0.492 120.912 120.400 0.033 0.000 2.378 12 D HA 0.421 5.067 4.640 0.009 0.000 0.238 12 D C -0.035 176.294 176.300 0.049 0.000 1.180 12 D CA 0.167 54.187 54.000 0.033 0.000 0.895 12 D CB 1.512 42.329 40.800 0.027 0.000 1.192 12 D HN 0.574 nan 8.370 nan 0.000 0.438 13 A N 1.479 124.331 122.820 0.053 0.000 2.520 13 A HA 0.561 4.887 4.320 0.009 0.000 0.298 13 A C -2.877 174.749 177.584 0.069 0.000 1.051 13 A CA -1.546 50.530 52.037 0.065 0.000 0.690 13 A CB 1.721 20.767 19.000 0.076 0.000 1.281 13 A HN 0.418 nan 8.150 nan 0.000 0.402 14 P HA 0.344 nan 4.420 nan 0.000 0.262 14 P C 1.035 178.387 177.300 0.088 0.000 1.199 14 P CA 1.884 65.026 63.100 0.070 0.000 0.763 14 P CB 0.704 32.439 31.700 0.058 0.000 0.790 15 G N 2.872 111.724 108.800 0.086 0.000 2.255 15 G HA2 -0.272 3.693 3.960 0.009 0.000 0.196 15 G HA3 -0.272 3.693 3.960 0.009 0.000 0.196 15 G C 1.064 176.020 174.900 0.093 0.000 0.998 15 G CA 0.171 45.327 45.100 0.093 0.000 0.656 15 G HN 0.414 nan 8.290 nan 0.000 0.490 16 M N 0.540 120.192 119.600 0.086 0.000 2.149 16 M HA -0.079 4.407 4.480 0.009 0.000 0.261 16 M C 2.363 178.721 176.300 0.097 0.000 1.064 16 M CA 1.849 57.195 55.300 0.076 0.000 1.102 16 M CB -0.391 32.240 32.600 0.051 0.000 1.369 16 M HN 0.284 nan 8.290 nan 0.000 0.408 17 N N 0.588 119.364 118.700 0.126 0.000 2.142 17 N HA -0.063 4.682 4.740 0.009 0.000 0.186 17 N C 1.715 177.308 175.510 0.139 0.000 1.023 17 N CA 1.631 54.793 53.050 0.187 0.000 0.852 17 N CB -0.363 38.234 38.487 0.184 0.000 0.998 17 N HN 0.334 nan 8.380 nan 0.000 0.424 18 A N 0.982 123.859 122.820 0.096 0.000 1.902 18 A HA 0.017 4.343 4.320 0.009 0.000 0.217 18 A C 2.364 179.994 177.584 0.077 0.000 1.181 18 A CA 1.887 53.967 52.037 0.072 0.000 0.623 18 A CB -0.757 18.278 19.000 0.058 0.000 0.818 18 A HN 0.315 nan 8.150 nan 0.000 0.443 19 A N 0.108 122.978 122.820 0.084 0.000 1.858 19 A HA -0.088 4.238 4.320 0.009 0.000 0.216 19 A C 2.111 179.742 177.584 0.079 0.000 1.190 19 A CA 1.537 53.621 52.037 0.079 0.000 0.617 19 A CB -0.663 18.386 19.000 0.081 0.000 0.827 19 A HN 0.486 nan 8.150 nan 0.000 0.443 20 I N -0.870 119.757 120.570 0.095 0.000 2.264 20 I HA -0.275 3.901 4.170 0.009 0.000 0.248 20 I C 2.709 178.902 176.117 0.128 0.000 1.111 20 I CA 1.733 63.098 61.300 0.108 0.000 1.382 20 I CB -0.337 37.759 38.000 0.159 0.000 1.060 20 I HN 0.396 nan 8.210 nan 0.000 0.418 21 R N 1.175 121.751 120.500 0.127 0.000 2.081 21 R HA -0.146 4.200 4.340 0.009 0.000 0.235 21 R C 2.328 178.663 176.300 0.058 0.000 1.131 21 R CA 1.703 57.853 56.100 0.083 0.000 0.960 21 R CB -0.532 29.801 30.300 0.055 0.000 0.856 21 R HN 0.407 nan 8.270 nan 0.000 0.436 22 G N 0.241 109.076 108.800 0.057 0.000 2.433 22 G HA2 -0.226 3.740 3.960 0.009 0.000 0.216 22 G HA3 -0.226 3.740 3.960 0.009 0.000 0.216 22 G C 1.427 176.355 174.900 0.047 0.000 1.186 22 G CA 0.982 46.112 45.100 0.049 0.000 0.779 22 G HN 0.219 nan 8.290 nan 0.000 0.543 23 V N 0.517 120.461 119.914 0.050 0.000 2.252 23 V HA -0.211 3.915 4.120 0.009 0.000 0.249 23 V C 3.043 179.158 176.094 0.035 0.000 1.056 23 V CA 1.721 64.045 62.300 0.039 0.000 1.022 23 V CB -0.753 31.090 31.823 0.034 0.000 0.641 23 V HN 0.234 nan 8.190 nan 0.000 0.445 24 V N -0.412 119.529 119.914 0.044 0.000 2.287 24 V HA -0.298 3.827 4.120 0.009 0.000 0.248 24 V C 2.607 178.719 176.094 0.030 0.000 1.053 24 V CA 2.366 64.691 62.300 0.041 0.000 1.027 24 V CB -0.739 31.121 31.823 0.061 0.000 0.646 24 V HN 0.442 nan 8.190 nan 0.000 0.447 25 R N -0.513 120.005 120.500 0.030 0.000 2.092 25 R HA -0.111 4.234 4.340 0.009 0.000 0.231 25 R C 2.611 178.923 176.300 0.020 0.000 1.119 25 R CA 1.609 57.721 56.100 0.021 0.000 0.970 25 R CB -0.344 29.968 30.300 0.019 0.000 0.864 25 R HN 0.465 nan 8.270 nan 0.000 0.440 26 S N 0.490 116.205 115.700 0.024 0.000 2.345 26 S HA -0.139 4.337 4.470 0.009 0.000 0.220 26 S C 2.065 176.676 174.600 0.017 0.000 1.031 26 S CA 1.206 59.419 58.200 0.023 0.000 0.996 26 S CB -0.281 62.937 63.200 0.029 0.000 0.882 26 S HN 0.485 nan 8.310 nan 0.000 0.445 27 A N 1.349 124.179 122.820 0.017 0.000 1.903 27 A HA -0.141 4.184 4.320 0.009 0.000 0.219 27 A C 2.081 179.672 177.584 0.012 0.000 1.191 27 A CA 1.556 53.601 52.037 0.013 0.000 0.638 27 A CB -0.828 18.180 19.000 0.014 0.000 0.823 27 A HN 0.376 nan 8.150 nan 0.000 0.451 28 L N -0.624 120.607 121.223 0.013 0.000 2.027 28 L HA -0.110 4.235 4.340 0.009 0.000 0.206 28 L C 2.748 179.624 176.870 0.009 0.000 1.074 28 L CA 2.391 57.237 54.840 0.011 0.000 0.745 28 L CB -1.222 40.843 42.059 0.011 0.000 0.898 28 L HN 0.370 nan 8.230 nan 0.000 0.433 29 T N -0.714 113.846 114.554 0.010 0.000 2.737 29 T HA -0.159 4.197 4.350 0.009 0.000 0.269 29 T C 1.234 175.939 174.700 0.007 0.000 1.040 29 T CA 1.231 63.337 62.100 0.009 0.000 1.142 29 T CB -0.147 68.727 68.868 0.011 0.000 0.861 29 T HN 0.233 nan 8.240 nan 0.000 0.456 30 E N 0.243 120.447 120.200 0.007 0.000 2.368 30 E HA 0.275 4.630 4.350 0.009 0.000 0.188 30 E C 1.484 178.086 176.600 0.003 0.000 1.061 30 E CA 0.141 56.543 56.400 0.005 0.000 0.933 30 E CB -0.452 29.250 29.700 0.003 0.000 1.091 30 E HN 0.548 nan 8.360 nan 0.000 0.458 31 G N 1.066 109.869 108.800 0.004 0.000 2.186 31 G HA2 -0.332 3.633 3.960 0.009 0.000 0.266 31 G HA3 -0.332 3.633 3.960 0.009 0.000 0.266 31 G C 0.469 175.372 174.900 0.005 0.000 0.982 31 G CA 0.764 45.866 45.100 0.004 0.000 0.670 31 G HN 0.310 nan 8.290 nan 0.000 0.533 32 L N -0.552 120.675 121.223 0.006 0.000 2.479 32 L HA 0.604 4.949 4.340 0.009 0.000 0.249 32 L C 0.819 177.695 176.870 0.009 0.000 1.178 32 L CA -0.523 54.321 54.840 0.008 0.000 0.811 32 L CB 0.473 42.537 42.059 0.008 0.000 1.187 32 L HN 0.133 nan 8.230 nan 0.000 0.480 33 E N -0.110 120.096 120.200 0.011 0.000 2.212 33 E HA 0.546 4.901 4.350 0.009 0.000 0.268 33 E C -1.494 175.112 176.600 0.010 0.000 0.902 33 E CA -0.655 55.751 56.400 0.011 0.000 0.779 33 E CB 2.607 32.314 29.700 0.011 0.000 1.172 33 E HN 0.203 nan 8.360 nan 0.000 0.409 34 V N 2.885 122.804 119.914 0.008 0.000 2.604 34 V HA 0.457 4.583 4.120 0.009 0.000 0.305 34 V C -0.443 175.646 176.094 -0.009 0.000 1.043 34 V CA -0.922 61.379 62.300 0.002 0.000 0.888 34 V CB 1.689 33.517 31.823 0.008 0.000 0.995 34 V HN 0.639 nan 8.190 nan 0.000 0.429 35 M N 3.364 122.949 119.600 -0.026 0.000 2.190 35 M HA 0.513 4.998 4.480 0.009 0.000 0.312 35 M C 0.275 176.515 176.300 -0.100 0.000 0.990 35 M CA -0.394 54.873 55.300 -0.054 0.000 0.927 35 M CB 1.470 34.041 32.600 -0.049 0.000 1.571 35 M HN 0.828 nan 8.290 nan 0.000 0.427 36 G N 4.159 112.867 108.800 -0.152 0.000 2.338 36 G HA2 0.681 4.646 3.960 0.009 0.000 0.298 36 G HA3 0.681 4.646 3.960 0.009 0.000 0.298 36 G C -0.496 174.176 174.900 -0.381 0.000 1.140 36 G CA -0.468 44.470 45.100 -0.270 0.000 0.860 36 G HN 0.692 nan 8.290 nan 0.000 0.470 37 I N 1.950 122.308 120.570 -0.354 0.000 2.339 37 I HA 0.222 4.397 4.170 0.009 0.000 0.290 37 I C -0.612 175.304 176.117 -0.335 0.000 0.994 37 I CA -0.820 60.297 61.300 -0.305 0.000 1.191 37 I CB 1.194 39.084 38.000 -0.184 0.000 1.343 37 I HN 0.357 nan 8.210 nan 0.000 0.458 38 Y N 4.026 124.247 120.300 -0.132 0.000 2.336 38 Y HA 0.078 4.631 4.550 0.006 0.000 0.331 38 Y C 0.823 176.636 175.900 -0.146 0.000 1.211 38 Y CA -0.241 57.777 58.100 -0.137 0.000 1.346 38 Y CB 0.257 38.659 38.460 -0.096 0.000 1.271 38 Y HN 0.598 nan 8.280 nan 0.000 0.538 39 D N 1.480 121.910 120.400 0.049 0.000 2.689 39 D HA -0.184 4.462 4.640 0.009 0.000 0.237 39 D C 0.965 177.196 176.300 -0.114 0.000 1.148 39 D CA 1.477 55.454 54.000 -0.038 0.000 0.656 39 D CB -1.124 39.659 40.800 -0.029 0.000 1.050 39 D HN 1.054 nan 8.370 nan 0.000 0.426 40 G N -0.060 108.630 108.800 -0.183 0.000 2.596 40 G HA2 -0.425 3.540 3.960 0.009 0.000 0.295 40 G HA3 -0.425 3.540 3.960 0.009 0.000 0.295 40 G C 0.716 175.411 174.900 -0.342 0.000 1.240 40 G CA 0.435 45.339 45.100 -0.327 0.000 0.985 40 G HN 0.285 nan 8.290 nan 0.000 0.555 41 Y N 0.187 120.349 120.300 -0.230 0.000 2.497 41 Y HA 0.157 4.712 4.550 0.008 0.000 0.292 41 Y C 2.787 178.467 175.900 -0.366 0.000 1.137 41 Y CA 1.416 59.281 58.100 -0.393 0.000 1.285 41 Y CB -0.509 37.486 38.460 -0.774 0.000 0.991 41 Y HN 0.493 nan 8.280 nan 0.000 0.556 42 L N -0.233 120.802 121.223 -0.313 0.000 2.072 42 L HA 0.044 4.390 4.340 0.009 0.000 0.205 42 L C 2.304 178.983 176.870 -0.318 0.000 1.079 42 L CA 2.269 56.691 54.840 -0.696 0.000 0.752 42 L CB -1.061 40.724 42.059 -0.456 0.000 0.906 42 L HN 0.107 nan 8.230 nan 0.000 0.436 43 G N -0.674 108.033 108.800 -0.155 0.000 2.511 43 G HA2 -0.166 3.799 3.960 0.009 0.000 0.217 43 G HA3 -0.166 3.799 3.960 0.009 0.000 0.217 43 G C 1.499 176.379 174.900 -0.033 0.000 1.133 43 G CA 0.683 45.752 45.100 -0.051 0.000 0.792 43 G HN 0.401 nan 8.290 nan 0.000 0.539 44 L N -0.097 121.101 121.223 -0.042 0.000 1.994 44 L HA -0.004 4.341 4.340 0.009 0.000 0.208 44 L C 2.478 179.382 176.870 0.056 0.000 1.071 44 L CA 1.886 56.731 54.840 0.008 0.000 0.745 44 L CB -0.866 41.229 42.059 0.061 0.000 0.892 44 L HN 0.340 nan 8.230 nan 0.000 0.431 45 Y N 0.437 120.713 120.300 -0.039 0.000 2.224 45 Y HA -0.191 4.366 4.550 0.012 0.000 0.289 45 Y C 2.148 178.030 175.900 -0.031 0.000 1.146 45 Y CA 2.104 60.213 58.100 0.015 0.000 1.182 45 Y CB -0.032 38.413 38.460 -0.026 0.000 0.983 45 Y HN 0.416 nan 8.280 nan 0.000 0.524 46 E N -0.562 119.631 120.200 -0.012 0.000 2.474 46 E HA -0.046 4.310 4.350 0.009 0.000 0.194 46 E C 0.038 176.600 176.600 -0.064 0.000 1.041 46 E CA 0.676 57.047 56.400 -0.048 0.000 0.874 46 E CB 0.170 29.888 29.700 0.030 0.000 0.914 46 E HN 0.391 nan 8.360 nan 0.000 0.498 47 D N 1.158 121.524 120.400 -0.057 0.000 2.835 47 D HA -0.166 4.479 4.640 0.009 0.000 0.230 47 D C -0.918 175.385 176.300 0.004 0.000 1.130 47 D CA 0.482 54.461 54.000 -0.036 0.000 0.738 47 D CB -0.796 39.970 40.800 -0.057 0.000 1.090 47 D HN 0.095 nan 8.370 nan 0.000 0.433 48 R N 0.536 121.058 120.500 0.036 0.000 2.233 48 R HA 0.574 4.919 4.340 0.009 0.000 0.334 48 R C 0.198 176.598 176.300 0.167 0.000 1.037 48 R CA -0.047 56.128 56.100 0.125 0.000 0.920 48 R CB 0.790 31.166 30.300 0.128 0.000 1.137 48 R HN 0.242 nan 8.270 nan 0.000 0.492 49 M N 1.188 120.850 119.600 0.103 0.000 2.704 49 M HA 0.586 5.071 4.480 0.009 0.000 0.284 49 M C -1.185 175.100 176.300 -0.025 0.000 1.275 49 M CA -1.283 53.986 55.300 -0.052 0.000 0.811 49 M CB 2.579 35.139 32.600 -0.068 0.000 1.741 49 M HN 0.210 nan 8.290 nan 0.000 0.458 50 V N 1.004 120.833 119.914 -0.142 0.000 3.012 50 V HA 0.429 4.554 4.120 0.009 0.000 0.307 50 V C -1.793 174.271 176.094 -0.050 0.000 1.166 50 V CA -0.423 61.847 62.300 -0.049 0.000 0.974 50 V CB 2.483 34.294 31.823 -0.020 0.000 1.040 50 V HN 0.905 nan 8.190 nan 0.000 0.428 51 Q N 4.441 124.240 119.800 -0.002 0.000 2.294 51 Q HA 0.556 4.901 4.340 0.009 0.000 0.257 51 Q C -1.422 174.590 176.000 0.020 0.000 0.955 51 Q CA 0.117 55.922 55.803 0.004 0.000 0.936 51 Q CB 1.098 29.842 28.738 0.010 0.000 1.188 51 Q HN 0.732 nan 8.270 nan 0.000 0.420 52 L N 4.370 125.606 121.223 0.023 0.000 2.289 52 L HA 0.493 4.838 4.340 0.009 0.000 0.285 52 L C -0.202 176.687 176.870 0.032 0.000 1.049 52 L CA -0.794 54.075 54.840 0.048 0.000 0.804 52 L CB 1.034 43.136 42.059 0.072 0.000 1.195 52 L HN 0.822 nan 8.230 nan 0.000 0.428 53 D N 1.770 122.186 120.400 0.026 0.000 2.689 53 D HA 0.331 4.976 4.640 0.009 0.000 0.255 53 D C 0.722 177.026 176.300 0.007 0.000 1.113 53 D CA -0.778 53.231 54.000 0.014 0.000 1.115 53 D CB 0.842 41.648 40.800 0.009 0.000 1.334 53 D HN 0.111 nan 8.370 nan 0.000 0.621 54 R N -0.834 119.667 120.500 0.001 0.000 2.081 54 R HA -0.158 4.188 4.340 0.009 0.000 0.235 54 R C 2.134 178.423 176.300 -0.018 0.000 1.131 54 R CA 1.346 57.443 56.100 -0.005 0.000 0.960 54 R CB -1.095 29.202 30.300 -0.004 0.000 0.856 54 R HN 0.582 nan 8.270 nan 0.000 0.436 55 Y N 1.626 121.913 120.300 -0.021 0.000 2.200 55 Y HA -0.200 4.355 4.550 0.009 0.000 0.290 55 Y C 2.692 178.558 175.900 -0.056 0.000 1.137 55 Y CA 1.334 59.415 58.100 -0.032 0.000 1.163 55 Y CB -0.470 37.978 38.460 -0.021 0.000 0.988 55 Y HN 0.413 nan 8.280 nan 0.000 0.518 56 S N 0.039 115.706 115.700 -0.054 0.000 2.507 56 S HA -0.086 4.390 4.470 0.009 0.000 0.235 56 S C 1.265 175.746 174.600 -0.198 0.000 0.988 56 S CA 1.189 59.332 58.200 -0.096 0.000 0.944 56 S CB -0.775 62.408 63.200 -0.029 0.000 0.762 56 S HN 1.068 nan 8.310 nan 0.000 0.526 57 V N -0.940 118.889 119.914 -0.142 0.000 3.330 57 V HA 0.365 4.490 4.120 0.009 0.000 0.309 57 V C 1.865 177.895 176.094 -0.108 0.000 1.481 57 V CA 0.341 62.544 62.300 -0.162 0.000 1.068 57 V CB -0.509 31.289 31.823 -0.041 0.000 0.935 57 V HN 0.479 nan 8.190 nan 0.000 0.453 58 S N 0.447 116.092 115.700 -0.090 0.000 2.400 58 S HA -0.229 4.247 4.470 0.009 0.000 0.232 58 S C 1.217 175.780 174.600 -0.062 0.000 1.025 58 S CA 2.129 60.293 58.200 -0.061 0.000 0.993 58 S CB -0.474 62.696 63.200 -0.051 0.000 0.808 58 S HN 0.617 nan 8.310 nan 0.000 0.478 59 D N -0.476 119.872 120.400 -0.087 0.000 2.440 59 D HA 0.334 4.979 4.640 0.009 0.000 0.216 59 D C 1.155 177.411 176.300 -0.074 0.000 1.150 59 D CA 0.000 53.958 54.000 -0.071 0.000 0.832 59 D CB 0.166 40.921 40.800 -0.074 0.000 0.992 59 D HN 0.241 nan 8.370 nan 0.000 0.502 60 M N 0.056 119.604 119.600 -0.086 0.000 2.558 60 M HA 0.089 4.574 4.480 0.009 0.000 0.255 60 M C 1.826 178.125 176.300 -0.003 0.000 1.113 60 M CA 0.379 55.642 55.300 -0.061 0.000 1.097 60 M CB -0.119 32.425 32.600 -0.092 0.000 1.426 60 M HN 0.237 nan 8.290 nan 0.000 0.488 61 I N 2.184 122.753 120.570 -0.001 0.000 2.361 61 I HA -0.278 3.898 4.170 0.009 0.000 0.251 61 I C 1.507 177.636 176.117 0.019 0.000 1.133 61 I CA 1.411 62.720 61.300 0.015 0.000 1.413 61 I CB -0.159 37.845 38.000 0.006 0.000 1.073 61 I HN 0.404 nan 8.210 nan 0.000 0.424 62 N N 0.509 119.216 118.700 0.011 0.000 2.236 62 N HA -0.034 4.711 4.740 0.009 0.000 0.196 62 N C 0.666 176.188 175.510 0.020 0.000 1.114 62 N CA -0.178 52.881 53.050 0.014 0.000 0.859 62 N CB -0.085 38.405 38.487 0.006 0.000 0.982 62 N HN 0.120 nan 8.380 nan 0.000 0.493 63 R N 0.525 121.039 120.500 0.023 0.000 2.308 63 R HA 0.517 4.862 4.340 0.009 0.000 0.305 63 R C 0.607 176.937 176.300 0.051 0.000 1.053 63 R CA -0.179 55.941 56.100 0.032 0.000 0.957 63 R CB 0.851 31.166 30.300 0.025 0.000 1.022 63 R HN 0.224 nan 8.270 nan 0.000 0.461 64 G N 1.312 110.141 108.800 0.048 0.000 2.616 64 G HA2 0.473 4.438 3.960 0.009 0.000 0.268 64 G HA3 0.473 4.438 3.960 0.009 0.000 0.268 64 G C -0.084 174.856 174.900 0.067 0.000 1.213 64 G CA -0.052 45.081 45.100 0.054 0.000 0.926 64 G HN 0.864 nan 8.290 nan 0.000 0.523 65 G N -1.570 107.268 108.800 0.063 0.000 2.698 65 G HA2 0.183 4.148 3.960 0.009 0.000 0.233 65 G HA3 0.183 4.148 3.960 0.009 0.000 0.233 65 G C 0.163 175.111 174.900 0.080 0.000 1.352 65 G CA 0.497 45.636 45.100 0.064 0.000 0.879 65 G HN 1.734 nan 8.290 nan 0.000 0.567 66 T N -0.193 114.403 114.554 0.070 0.000 2.847 66 T HA 0.550 4.906 4.350 0.009 0.000 0.291 66 T C 1.155 175.903 174.700 0.080 0.000 0.998 66 T CA 0.504 62.635 62.100 0.052 0.000 0.967 66 T CB 0.352 69.204 68.868 -0.027 0.000 0.954 66 T HN 1.625 nan 8.240 nan 0.000 0.441 67 F N 4.744 124.712 119.950 0.030 0.000 2.494 67 F HA 0.235 4.764 4.527 0.004 0.000 0.298 67 F C 0.971 176.825 175.800 0.090 0.000 1.106 67 F CA 0.664 58.693 58.000 0.049 0.000 1.452 67 F CB -0.431 38.594 39.000 0.041 0.000 1.085 67 F HN 0.467 nan 8.300 nan 0.000 0.569 68 L N 0.578 121.550 121.223 -0.419 0.000 2.554 68 L HA 0.419 4.765 4.340 0.009 0.000 0.225 68 L C 1.252 178.131 176.870 0.015 0.000 1.104 68 L CA 0.266 54.923 54.840 -0.305 0.000 0.866 68 L CB -0.722 40.968 42.059 -0.616 0.000 1.047 68 L HN 0.466 nan 8.230 nan 0.000 0.468 69 G N 0.389 109.176 108.800 -0.021 0.000 2.795 69 G HA2 -0.166 3.800 3.960 0.009 0.000 0.664 69 G HA3 -0.166 3.800 3.960 0.009 0.000 0.664 69 G C -0.547 174.326 174.900 -0.046 0.000 1.381 69 G CA -0.203 44.895 45.100 -0.004 0.000 0.853 69 G HN 0.211 nan 8.290 nan 0.000 0.545 70 S N -0.659 115.018 115.700 -0.039 0.000 2.540 70 S HA 1.018 5.494 4.470 0.009 0.000 0.275 70 S C 0.063 174.645 174.600 -0.031 0.000 1.123 70 S CA 0.829 58.998 58.200 -0.051 0.000 0.907 70 S CB 1.484 64.657 63.200 -0.045 0.000 1.081 70 S HN 2.545 nan 8.310 nan 0.000 0.476 71 A N 2.523 125.325 122.820 -0.030 0.000 2.530 71 A HA 0.917 5.242 4.320 0.009 0.000 0.288 71 A C -0.993 176.620 177.584 0.047 0.000 1.172 71 A CA -0.954 51.086 52.037 0.004 0.000 0.733 71 A CB 1.553 20.546 19.000 -0.011 0.000 1.320 71 A HN 0.820 nan 8.150 nan 0.000 0.419 72 R N -0.188 120.364 120.500 0.087 0.000 2.337 72 R HA 0.582 4.927 4.340 0.009 0.000 0.319 72 R C -1.689 174.744 176.300 0.222 0.000 0.954 72 R CA -0.286 55.888 56.100 0.122 0.000 0.840 72 R CB 0.573 30.925 30.300 0.086 0.000 1.164 72 R HN 0.760 nan 8.270 nan 0.000 0.472 73 F N 4.814 124.784 119.950 0.034 0.000 2.809 73 F HA 0.471 5.005 4.527 0.012 0.000 0.369 73 F C -2.118 173.723 175.800 0.068 0.000 1.225 73 F CA -2.952 55.064 58.000 0.026 0.000 1.201 73 F CB 1.921 40.928 39.000 0.012 0.000 1.527 73 F HN 0.362 nan 8.300 nan 0.000 0.565 74 P HA -0.099 nan 4.420 nan 0.000 0.223 74 P C 0.777 177.931 177.300 -0.244 0.000 1.151 74 P CA 1.105 64.141 63.100 -0.106 0.000 0.787 74 P CB 0.262 31.933 31.700 -0.049 0.000 0.788 75 E N -1.643 118.244 120.200 -0.523 0.000 2.510 75 E HA -0.113 4.242 4.350 0.009 0.000 0.202 75 E C 1.093 177.331 176.600 -0.602 0.000 1.072 75 E CA 0.418 56.437 56.400 -0.636 0.000 0.883 75 E CB -1.039 28.151 29.700 -0.850 0.000 0.818 75 E HN 0.257 nan 8.360 nan 0.000 0.548 76 F N 0.482 120.041 119.950 -0.652 0.000 2.780 76 F HA 0.106 4.638 4.527 0.008 0.000 0.299 76 F C 1.627 177.295 175.800 -0.220 0.000 1.146 76 F CA 0.415 58.207 58.000 -0.347 0.000 1.428 76 F CB 0.248 39.118 39.000 -0.216 0.000 1.115 76 F HN -0.136 nan 8.300 nan 0.000 0.583 77 R N -0.320 120.091 120.500 -0.150 0.000 2.235 77 R HA -0.072 4.274 4.340 0.009 0.000 0.213 77 R C 0.139 176.339 176.300 -0.166 0.000 1.059 77 R CA 0.517 56.536 56.100 -0.133 0.000 0.997 77 R CB -0.288 29.960 30.300 -0.087 0.000 0.884 77 R HN 0.111 nan 8.270 nan 0.000 0.462 78 D N 0.660 120.942 120.400 -0.196 0.000 2.280 78 D HA -0.019 4.627 4.640 0.009 0.000 0.243 78 D C 0.855 177.048 176.300 -0.180 0.000 1.129 78 D CA -0.003 53.901 54.000 -0.160 0.000 0.848 78 D CB 1.292 42.011 40.800 -0.134 0.000 1.107 78 D HN -0.148 nan 8.370 nan 0.000 0.471 79 E N 3.415 123.534 120.200 -0.135 0.000 2.114 79 E HA -0.222 4.133 4.350 0.009 0.000 0.199 79 E C 1.109 177.665 176.600 -0.074 0.000 1.008 79 E CA 1.008 57.340 56.400 -0.113 0.000 0.810 79 E CB 0.148 29.805 29.700 -0.070 0.000 0.739 79 E HN 0.591 nan 8.360 nan 0.000 0.456 80 N N 0.052 118.731 118.700 -0.036 0.000 2.223 80 N HA -0.118 4.627 4.740 0.009 0.000 0.185 80 N C 2.135 177.694 175.510 0.082 0.000 1.016 80 N CA 0.879 53.940 53.050 0.018 0.000 0.863 80 N CB -0.049 38.455 38.487 0.027 0.000 0.983 80 N HN 0.245 nan 8.380 nan 0.000 0.429 81 I N 1.125 121.738 120.570 0.071 0.000 2.400 81 I HA -0.110 4.065 4.170 0.009 0.000 0.248 81 I C 2.293 178.535 176.117 0.208 0.000 1.109 81 I CA 0.541 61.994 61.300 0.255 0.000 1.425 81 I CB -0.013 38.048 38.000 0.101 0.000 1.094 81 I HN -0.013 nan 8.210 nan 0.000 0.425 82 R N 0.943 121.364 120.500 -0.132 0.000 2.120 82 R HA -0.132 4.213 4.340 0.009 0.000 0.234 82 R C 2.401 178.672 176.300 -0.049 0.000 1.123 82 R CA 1.319 57.241 56.100 -0.296 0.000 0.975 82 R CB -0.559 29.416 30.300 -0.543 0.000 0.866 82 R HN 0.345 nan 8.270 nan 0.000 0.446 83 A N 1.116 123.929 122.820 -0.012 0.000 1.892 83 A HA -0.168 4.158 4.320 0.009 0.000 0.218 83 A C 2.380 179.985 177.584 0.035 0.000 1.188 83 A CA 1.956 54.005 52.037 0.020 0.000 0.631 83 A CB -0.637 18.377 19.000 0.024 0.000 0.822 83 A HN 0.148 nan 8.150 nan 0.000 0.447 84 V N -0.421 119.525 119.914 0.054 0.000 2.515 84 V HA -0.143 3.982 4.120 0.009 0.000 0.250 84 V C 2.911 178.994 176.094 -0.019 0.000 1.058 84 V CA 1.585 63.875 62.300 -0.016 0.000 1.064 84 V CB -1.476 30.273 31.823 -0.123 0.000 0.675 84 V HN 0.619 nan 8.190 nan 0.000 0.461 85 A N 0.685 123.559 122.820 0.091 0.000 1.858 85 A HA -0.174 4.152 4.320 0.009 0.000 0.216 85 A C 2.194 179.763 177.584 -0.026 0.000 1.190 85 A CA 2.068 54.180 52.037 0.125 0.000 0.617 85 A CB -0.556 18.667 19.000 0.371 0.000 0.827 85 A HN 0.475 nan 8.150 nan 0.000 0.443 86 I N -0.272 120.278 120.570 -0.034 0.000 2.179 86 I HA -0.232 3.944 4.170 0.009 0.000 0.242 86 I C 2.479 178.590 176.117 -0.010 0.000 1.088 86 I CA 1.394 62.647 61.300 -0.079 0.000 1.357 86 I CB -0.370 37.695 38.000 0.108 0.000 1.051 86 I HN 0.238 nan 8.210 nan 0.000 0.409 87 E N 0.844 121.054 120.200 0.017 0.000 2.070 87 E HA -0.227 4.128 4.350 0.009 0.000 0.197 87 E C 1.930 178.526 176.600 -0.007 0.000 1.004 87 E CA 1.271 57.682 56.400 0.018 0.000 0.805 87 E CB -0.699 29.002 29.700 0.001 0.000 0.744 87 E HN 0.487 nan 8.360 nan 0.000 0.451 88 N N 0.643 119.317 118.700 -0.043 0.000 2.043 88 N HA -0.127 4.619 4.740 0.009 0.000 0.193 88 N C 2.174 177.652 175.510 -0.054 0.000 1.037 88 N CA 0.815 53.832 53.050 -0.055 0.000 0.851 88 N CB -0.497 37.946 38.487 -0.073 0.000 1.027 88 N HN 0.161 nan 8.380 nan 0.000 0.422 89 L N 1.335 122.491 121.223 -0.112 0.000 2.012 89 L HA -0.175 4.170 4.340 0.009 0.000 0.210 89 L C 2.354 179.228 176.870 0.006 0.000 1.073 89 L CA 1.188 55.938 54.840 -0.151 0.000 0.748 89 L CB -0.285 41.462 42.059 -0.519 0.000 0.891 89 L HN 0.127 nan 8.230 nan 0.000 0.431 90 K N 0.299 120.744 120.400 0.075 0.000 1.978 90 K HA -0.246 4.079 4.320 0.009 0.000 0.214 90 K C 2.003 178.650 176.600 0.077 0.000 1.049 90 K CA 1.377 57.758 56.287 0.155 0.000 0.939 90 K CB -0.538 32.061 32.500 0.165 0.000 0.721 90 K HN 0.197 nan 8.250 nan 0.000 0.441 91 K N 0.965 121.389 120.400 0.041 0.000 2.097 91 K HA -0.205 4.121 4.320 0.009 0.000 0.214 91 K C 2.060 178.674 176.600 0.023 0.000 1.052 91 K CA 1.559 57.861 56.287 0.024 0.000 0.932 91 K CB 0.036 32.540 32.500 0.007 0.000 0.716 91 K HN 0.066 nan 8.250 nan 0.000 0.455 92 R N -1.166 119.346 120.500 0.019 0.000 2.236 92 R HA -0.021 4.325 4.340 0.009 0.000 0.208 92 R C 1.149 177.469 176.300 0.033 0.000 1.036 92 R CA 0.968 57.078 56.100 0.017 0.000 1.001 92 R CB -0.082 30.220 30.300 0.003 0.000 0.896 92 R HN 0.547 nan 8.270 nan 0.000 0.464 93 G N 1.897 110.731 108.800 0.057 0.000 2.212 93 G HA2 -0.248 3.717 3.960 0.009 0.000 0.255 93 G HA3 -0.248 3.717 3.960 0.009 0.000 0.255 93 G C -0.019 174.934 174.900 0.089 0.000 1.062 93 G CA -0.149 44.995 45.100 0.072 0.000 0.815 93 G HN 0.247 nan 8.290 nan 0.000 0.497 94 I N 0.695 121.336 120.570 0.117 0.000 2.325 94 I HA 0.247 4.422 4.170 0.009 0.000 0.291 94 I C 0.927 177.206 176.117 0.269 0.000 1.019 94 I CA -0.815 60.562 61.300 0.128 0.000 1.302 94 I CB 0.995 39.028 38.000 0.056 0.000 1.401 94 I HN 0.017 nan 8.210 nan 0.000 0.485 95 D N 5.009 125.523 120.400 0.190 0.000 2.162 95 D HA 0.113 4.758 4.640 0.009 0.000 0.205 95 D C 0.660 177.104 176.300 0.240 0.000 0.964 95 D CA 0.819 54.925 54.000 0.177 0.000 0.847 95 D CB 0.359 41.197 40.800 0.063 0.000 0.988 95 D HN 0.582 nan 8.370 nan 0.000 0.480 96 A N -0.458 122.482 122.820 0.201 0.000 2.552 96 A HA 0.669 4.994 4.320 0.009 0.000 0.288 96 A C -1.829 175.840 177.584 0.140 0.000 1.193 96 A CA -0.444 51.710 52.037 0.196 0.000 0.713 96 A CB 1.505 20.566 19.000 0.103 0.000 1.305 96 A HN 0.049 nan 8.150 nan 0.000 0.424 97 L N -0.132 121.163 121.223 0.120 0.000 2.455 97 L HA 0.615 4.961 4.340 0.009 0.000 0.264 97 L C -1.027 175.875 176.870 0.052 0.000 0.968 97 L CA -0.318 54.566 54.840 0.074 0.000 0.827 97 L CB 2.294 44.413 42.059 0.101 0.000 1.317 97 L HN 0.531 nan 8.230 nan 0.000 0.407 98 V N 3.967 123.895 119.914 0.022 0.000 2.472 98 V HA 0.634 4.759 4.120 0.009 0.000 0.290 98 V C -0.511 175.589 176.094 0.011 0.000 1.037 98 V CA -0.748 61.563 62.300 0.017 0.000 0.908 98 V CB 1.770 33.599 31.823 0.011 0.000 0.985 98 V HN 0.437 nan 8.190 nan 0.000 0.454 99 V N 5.944 125.879 119.914 0.035 0.000 2.444 99 V HA 0.513 4.639 4.120 0.009 0.000 0.294 99 V C -0.411 175.729 176.094 0.077 0.000 1.022 99 V CA -0.333 61.986 62.300 0.031 0.000 0.850 99 V CB 1.696 33.578 31.823 0.099 0.000 0.992 99 V HN 0.697 nan 8.190 nan 0.000 0.426 100 I N 4.468 125.051 120.570 0.023 0.000 2.362 100 I HA 0.883 5.059 4.170 0.009 0.000 0.289 100 I C 0.695 176.837 176.117 0.041 0.000 0.994 100 I CA 0.165 61.503 61.300 0.063 0.000 1.158 100 I CB 1.618 39.637 38.000 0.031 0.000 1.315 100 I HN 0.823 nan 8.210 nan 0.000 0.451 101 G N 3.485 112.330 108.800 0.076 0.000 2.335 101 G HA2 0.466 4.432 3.960 0.009 0.000 0.291 101 G HA3 0.466 4.432 3.960 0.009 0.000 0.291 101 G C -0.752 174.101 174.900 -0.078 0.000 1.261 101 G CA -0.177 44.927 45.100 0.007 0.000 0.871 101 G HN 0.760 nan 8.290 nan 0.000 0.491 102 G N -1.021 107.716 108.800 -0.105 0.000 2.510 102 G HA2 0.441 4.406 3.960 0.009 0.000 0.280 102 G HA3 0.441 4.406 3.960 0.009 0.000 0.280 102 G C 0.715 175.406 174.900 -0.349 0.000 1.386 102 G CA 0.880 45.871 45.100 -0.183 0.000 1.047 102 G HN 0.650 nan 8.290 nan 0.000 0.527 103 D N -0.380 119.862 120.400 -0.264 0.000 2.116 103 D HA -0.108 4.538 4.640 0.009 0.000 0.193 103 D C 2.359 178.624 176.300 -0.059 0.000 0.998 103 D CA 1.623 55.492 54.000 -0.218 0.000 0.836 103 D CB -0.692 40.058 40.800 -0.082 0.000 0.951 103 D HN 0.463 nan 8.370 nan 0.000 0.449 104 G N 0.513 109.315 108.800 0.004 0.000 2.513 104 G HA2 -0.367 3.598 3.960 0.009 0.000 0.219 104 G HA3 -0.367 3.598 3.960 0.009 0.000 0.219 104 G C 1.714 176.721 174.900 0.179 0.000 1.160 104 G CA 1.923 47.075 45.100 0.087 0.000 0.767 104 G HN 0.476 nan 8.290 nan 0.000 0.571 105 S N -0.555 115.250 115.700 0.174 0.000 2.399 105 S HA -0.114 4.361 4.470 0.009 0.000 0.231 105 S C 2.179 177.064 174.600 0.474 0.000 1.022 105 S CA 1.311 59.712 58.200 0.334 0.000 0.983 105 S CB -0.509 62.790 63.200 0.165 0.000 0.803 105 S HN 0.355 nan 8.310 nan 0.000 0.480 106 Y N 1.273 121.680 120.300 0.178 0.000 2.224 106 Y HA 0.071 4.626 4.550 0.008 0.000 0.289 106 Y C 2.706 178.692 175.900 0.144 0.000 1.146 106 Y CA 0.280 58.470 58.100 0.150 0.000 1.182 106 Y CB -0.938 37.588 38.460 0.110 0.000 0.983 106 Y HN 0.248 nan 8.280 nan 0.000 0.524 107 M N -0.357 119.418 119.600 0.293 0.000 2.110 107 M HA -0.192 4.294 4.480 0.009 0.000 0.257 107 M C 2.431 178.824 176.300 0.155 0.000 1.071 107 M CA 2.014 57.423 55.300 0.181 0.000 1.096 107 M CB -1.643 31.040 32.600 0.139 0.000 1.300 107 M HN 0.326 nan 8.290 nan 0.000 0.411 108 G N -1.245 107.662 108.800 0.178 0.000 2.471 108 G HA2 0.025 3.991 3.960 0.009 0.000 0.219 108 G HA3 0.025 3.991 3.960 0.009 0.000 0.219 108 G C 1.528 176.541 174.900 0.189 0.000 1.125 108 G CA 1.054 46.223 45.100 0.114 0.000 0.775 108 G HN 0.602 nan 8.290 nan 0.000 0.548 109 A N 0.408 123.388 122.820 0.266 0.000 1.898 109 A HA 0.173 4.499 4.320 0.009 0.000 0.214 109 A C 2.253 179.926 177.584 0.150 0.000 1.183 109 A CA 1.575 53.756 52.037 0.240 0.000 0.622 109 A CB -0.318 18.812 19.000 0.217 0.000 0.824 109 A HN 0.383 nan 8.150 nan 0.000 0.444 110 M N -0.910 118.763 119.600 0.121 0.000 2.065 110 M HA -0.208 4.278 4.480 0.009 0.000 0.259 110 M C 2.219 178.561 176.300 0.070 0.000 1.071 110 M CA 1.925 57.274 55.300 0.081 0.000 1.109 110 M CB -0.093 32.552 32.600 0.074 0.000 1.313 110 M HN 0.264 nan 8.290 nan 0.000 0.408 111 R N 0.285 120.819 120.500 0.057 0.000 2.117 111 R HA -0.067 4.278 4.340 0.009 0.000 0.243 111 R C 1.907 178.230 176.300 0.039 0.000 1.143 111 R CA 1.488 57.594 56.100 0.011 0.000 0.968 111 R CB -0.892 29.364 30.300 -0.074 0.000 0.863 111 R HN 0.461 nan 8.270 nan 0.000 0.444 112 L N -0.757 120.529 121.223 0.105 0.000 2.313 112 L HA -0.043 4.302 4.340 0.009 0.000 0.214 112 L C 1.785 178.776 176.870 0.201 0.000 1.119 112 L CA 0.975 55.922 54.840 0.179 0.000 0.809 112 L CB -0.443 41.758 42.059 0.236 0.000 0.933 112 L HN 0.225 nan 8.230 nan 0.000 0.449 113 T N -0.256 114.381 114.554 0.138 0.000 2.701 113 T HA -0.165 4.191 4.350 0.009 0.000 0.263 113 T C 1.633 176.375 174.700 0.069 0.000 1.040 113 T CA 1.385 63.546 62.100 0.102 0.000 1.147 113 T CB -0.065 68.849 68.868 0.077 0.000 0.865 113 T HN 0.366 nan 8.240 nan 0.000 0.426 114 E N 1.304 121.536 120.200 0.055 0.000 2.007 114 E HA -0.126 4.229 4.350 0.009 0.000 0.203 114 E C 1.887 178.511 176.600 0.039 0.000 1.020 114 E CA 1.347 57.767 56.400 0.033 0.000 0.845 114 E CB -0.358 29.354 29.700 0.019 0.000 0.779 114 E HN 0.455 nan 8.360 nan 0.000 0.466 115 M N 0.399 120.034 119.600 0.057 0.000 2.822 115 M HA -0.024 4.461 4.480 0.009 0.000 0.238 115 M C 0.743 177.092 176.300 0.082 0.000 1.026 115 M CA 0.945 56.292 55.300 0.078 0.000 1.074 115 M CB -0.713 31.946 32.600 0.099 0.000 1.445 115 M HN 0.330 nan 8.290 nan 0.000 0.561 116 G N 1.051 109.865 108.800 0.023 0.000 2.324 116 G HA2 -0.266 3.699 3.960 0.009 0.000 0.292 116 G HA3 -0.266 3.699 3.960 0.009 0.000 0.292 116 G C -0.564 174.147 174.900 -0.315 0.000 1.079 116 G CA -0.443 44.599 45.100 -0.098 0.000 1.026 116 G HN 0.511 nan 8.290 nan 0.000 0.506 117 F N 1.576 121.545 119.950 0.031 0.000 2.513 117 F HA 0.411 4.942 4.527 0.006 0.000 0.358 117 F C -1.751 174.075 175.800 0.044 0.000 1.118 117 F CA -2.251 55.775 58.000 0.042 0.000 1.037 117 F CB 2.593 41.631 39.000 0.064 0.000 1.276 117 F HN 0.006 nan 8.300 nan 0.000 0.446 118 P HA 0.095 nan 4.420 nan 0.000 0.271 118 P C -0.741 176.646 177.300 0.144 0.000 1.226 118 P CA 0.046 63.207 63.100 0.103 0.000 0.765 118 P CB 0.957 32.681 31.700 0.039 0.000 0.835 119 C N 5.435 124.801 119.300 0.110 0.000 2.482 119 C HA 0.568 5.033 4.460 0.009 0.000 0.317 119 C C 0.007 175.013 174.990 0.027 0.000 1.197 119 C CA -0.516 58.556 59.018 0.091 0.000 1.432 119 C CB 1.017 28.833 27.740 0.127 0.000 2.062 119 C HN 0.453 nan 8.230 nan 0.000 0.471 120 I N 2.763 123.336 120.570 0.004 0.000 2.433 120 I HA 0.556 4.731 4.170 0.009 0.000 0.292 120 I C 0.562 176.653 176.117 -0.044 0.000 1.001 120 I CA 0.063 61.333 61.300 -0.050 0.000 1.119 120 I CB 1.216 39.176 38.000 -0.066 0.000 1.289 120 I HN 0.840 nan 8.210 nan 0.000 0.438 121 G N 6.643 115.363 108.800 -0.133 0.000 2.416 121 G HA2 0.688 4.654 3.960 0.009 0.000 0.324 121 G HA3 0.688 4.654 3.960 0.009 0.000 0.324 121 G C -0.870 174.034 174.900 0.006 0.000 1.194 121 G CA -0.485 44.529 45.100 -0.143 0.000 0.922 121 G HN 0.448 nan 8.290 nan 0.000 0.467 122 L N 3.612 124.958 121.223 0.206 0.000 2.341 122 L HA 0.432 4.777 4.340 0.009 0.000 0.278 122 L C -2.153 174.912 176.870 0.326 0.000 1.005 122 L CA -2.200 52.773 54.840 0.223 0.000 0.818 122 L CB 2.970 45.116 42.059 0.146 0.000 1.259 122 L HN 0.355 nan 8.230 nan 0.000 0.418 123 P HA 0.147 nan 4.420 nan 0.000 0.279 123 P C -0.277 177.106 177.300 0.138 0.000 1.318 123 P CA -0.018 63.209 63.100 0.211 0.000 0.819 123 P CB 0.987 32.820 31.700 0.222 0.000 0.927 124 G N 1.703 110.555 108.800 0.087 0.000 2.744 124 G HA2 0.527 4.492 3.960 0.009 0.000 0.309 124 G HA3 0.527 4.492 3.960 0.009 0.000 0.309 124 G C -1.016 173.919 174.900 0.059 0.000 1.328 124 G CA -0.431 44.720 45.100 0.085 0.000 1.034 124 G HN 0.521 nan 8.290 nan 0.000 0.518 125 T N 1.545 116.149 114.554 0.083 0.000 3.087 125 T HA 0.223 4.578 4.350 0.009 0.000 0.351 125 T C 1.230 175.998 174.700 0.115 0.000 1.520 125 T CA -0.292 61.851 62.100 0.073 0.000 1.111 125 T CB 0.881 69.771 68.868 0.036 0.000 1.353 125 T HN 0.737 nan 8.240 nan 0.000 0.481 126 I N 1.515 122.146 120.570 0.102 0.000 2.676 126 I HA 0.170 4.346 4.170 0.009 0.000 0.259 126 I C 1.543 177.780 176.117 0.200 0.000 1.194 126 I CA 1.448 62.823 61.300 0.124 0.000 1.473 126 I CB -0.257 37.775 38.000 0.053 0.000 1.096 126 I HN 0.602 nan 8.210 nan 0.000 0.443 127 D N -0.038 120.448 120.400 0.144 0.000 2.355 127 D HA -0.131 4.514 4.640 0.009 0.000 0.218 127 D C 1.162 177.518 176.300 0.093 0.000 1.004 127 D CA 0.446 54.530 54.000 0.140 0.000 0.880 127 D CB -0.423 40.418 40.800 0.069 0.000 0.911 127 D HN 0.462 nan 8.370 nan 0.000 0.528 128 N N -0.658 118.070 118.700 0.047 0.000 2.909 128 N HA -0.199 4.546 4.740 0.009 0.000 0.242 128 N C -0.867 174.583 175.510 -0.101 0.000 0.975 128 N CA 1.073 54.040 53.050 -0.138 0.000 0.921 128 N CB -1.582 36.561 38.487 -0.575 0.000 1.112 128 N HN 0.246 nan 8.380 nan 0.000 0.581 129 D N 0.728 121.110 120.400 -0.031 0.000 2.767 129 D HA 0.317 4.962 4.640 0.009 0.000 0.231 129 D C -0.405 175.882 176.300 -0.023 0.000 1.105 129 D CA 0.332 54.325 54.000 -0.012 0.000 1.024 129 D CB -0.411 40.417 40.800 0.046 0.000 1.123 129 D HN 0.416 nan 8.370 nan 0.000 0.470 130 I N 0.737 121.289 120.570 -0.030 0.000 2.571 130 I HA 0.270 4.446 4.170 0.009 0.000 0.289 130 I C 0.339 176.468 176.117 0.020 0.000 1.115 130 I CA -0.844 60.450 61.300 -0.010 0.000 1.045 130 I CB 1.867 39.853 38.000 -0.024 0.000 1.238 130 I HN -0.087 nan 8.210 nan 0.000 0.424 131 K N 3.464 123.891 120.400 0.045 0.000 2.218 131 K HA 0.646 4.972 4.320 0.009 0.000 0.276 131 K C 0.926 177.582 176.600 0.093 0.000 1.022 131 K CA 0.043 56.349 56.287 0.033 0.000 0.946 131 K CB 0.777 33.280 32.500 0.005 0.000 1.000 131 K HN 1.236 nan 8.250 nan 0.000 0.468 132 G N -0.280 108.551 108.800 0.052 0.000 2.157 132 G HA2 -0.138 3.828 3.960 0.009 0.000 0.239 132 G HA3 -0.138 3.828 3.960 0.009 0.000 0.239 132 G C 0.298 175.354 174.900 0.260 0.000 0.982 132 G CA 0.596 45.800 45.100 0.174 0.000 0.650 132 G HN 1.423 nan 8.290 nan 0.000 0.527 133 T N -0.637 113.983 114.554 0.110 0.000 2.952 133 T HA 0.517 4.873 4.350 0.009 0.000 0.305 133 T C 0.643 175.301 174.700 -0.069 0.000 1.064 133 T CA 0.202 62.340 62.100 0.063 0.000 1.008 133 T CB 1.367 70.302 68.868 0.112 0.000 1.078 133 T HN -0.070 nan 8.240 nan 0.000 0.459 134 D N 1.933 122.254 120.400 -0.132 0.000 2.084 134 D HA 0.049 4.694 4.640 0.009 0.000 0.194 134 D C -0.135 175.719 176.300 -0.743 0.000 0.990 134 D CA 1.897 55.636 54.000 -0.434 0.000 0.826 134 D CB 0.111 40.668 40.800 -0.405 0.000 0.971 134 D HN 0.520 nan 8.370 nan 0.000 0.453 135 Y N -1.080 119.247 120.300 0.044 0.000 2.499 135 Y HA 0.360 4.915 4.550 0.009 0.000 0.347 135 Y C 0.439 176.395 175.900 0.094 0.000 0.987 135 Y CA -1.291 56.820 58.100 0.018 0.000 1.044 135 Y CB 1.595 40.176 38.460 0.202 0.000 1.245 135 Y HN -0.308 nan 8.280 nan 0.000 0.461 136 T N -0.647 114.048 114.554 0.235 0.000 2.934 136 T HA 0.658 5.013 4.350 0.009 0.000 0.283 136 T C -0.189 174.691 174.700 0.300 0.000 1.005 136 T CA -0.782 61.444 62.100 0.210 0.000 1.041 136 T CB 0.921 69.863 68.868 0.123 0.000 1.042 136 T HN 0.462 nan 8.240 nan 0.000 0.505 137 I N 2.155 122.871 120.570 0.244 0.000 2.517 137 I HA 0.415 4.591 4.170 0.009 0.000 0.285 137 I C 1.513 177.755 176.117 0.208 0.000 1.106 137 I CA 0.881 62.324 61.300 0.240 0.000 1.402 137 I CB 0.362 38.469 38.000 0.179 0.000 1.399 137 I HN 1.142 nan 8.210 nan 0.000 0.535 138 G N 5.193 114.124 108.800 0.220 0.000 2.278 138 G HA2 -0.323 3.642 3.960 0.009 0.000 0.210 138 G HA3 -0.323 3.642 3.960 0.009 0.000 0.210 138 G C 0.700 175.682 174.900 0.137 0.000 1.000 138 G CA 0.270 45.462 45.100 0.154 0.000 0.635 138 G HN 0.577 nan 8.290 nan 0.000 0.495 139 F N 1.199 121.167 119.950 0.030 0.000 2.069 139 F HA 0.138 4.670 4.527 0.008 0.000 0.298 139 F C 2.301 177.984 175.800 -0.196 0.000 1.113 139 F CA 2.543 60.481 58.000 -0.102 0.000 1.214 139 F CB -0.250 38.658 39.000 -0.154 0.000 0.978 139 F HN 0.112 nan 8.300 nan 0.000 0.474 140 F N 0.641 120.456 119.950 -0.225 0.000 2.216 140 F HA -0.162 4.370 4.527 0.008 0.000 0.300 140 F C 2.491 178.139 175.800 -0.252 0.000 1.085 140 F CA 1.769 59.556 58.000 -0.355 0.000 1.326 140 F CB -1.182 37.665 39.000 -0.255 0.000 1.027 140 F HN -0.051 nan 8.300 nan 0.000 0.497 141 T N -0.372 114.191 114.554 0.015 0.000 2.701 141 T HA -0.150 4.205 4.350 0.009 0.000 0.263 141 T C 2.357 177.009 174.700 -0.081 0.000 1.040 141 T CA 1.328 63.428 62.100 -0.000 0.000 1.147 141 T CB -0.748 68.146 68.868 0.044 0.000 0.865 141 T HN 0.257 nan 8.240 nan 0.000 0.426 142 A N 1.451 124.192 122.820 -0.131 0.000 1.917 142 A HA -0.080 4.246 4.320 0.009 0.000 0.219 142 A C 2.262 179.703 177.584 -0.239 0.000 1.182 142 A CA 1.553 53.493 52.037 -0.160 0.000 0.633 142 A CB -0.897 18.012 19.000 -0.151 0.000 0.819 142 A HN 0.419 nan 8.150 nan 0.000 0.448 143 L N -0.320 120.659 121.223 -0.407 0.000 2.083 143 L HA -0.097 4.248 4.340 0.009 0.000 0.209 143 L C 2.438 179.192 176.870 -0.192 0.000 1.083 143 L CA 2.596 57.193 54.840 -0.404 0.000 0.752 143 L CB -0.636 40.994 42.059 -0.714 0.000 0.899 143 L HN 0.259 nan 8.230 nan 0.000 0.433 144 S N -1.131 114.492 115.700 -0.128 0.000 2.371 144 S HA -0.145 4.330 4.470 0.009 0.000 0.224 144 S C 1.759 176.323 174.600 -0.060 0.000 1.029 144 S CA 1.527 59.689 58.200 -0.064 0.000 0.978 144 S CB -0.400 62.782 63.200 -0.029 0.000 0.833 144 S HN 0.617 nan 8.310 nan 0.000 0.466 145 T N 2.196 116.710 114.554 -0.066 0.000 2.652 145 T HA -0.088 4.268 4.350 0.009 0.000 0.267 145 T C 1.947 176.613 174.700 -0.057 0.000 1.039 145 T CA 1.485 63.554 62.100 -0.052 0.000 1.153 145 T CB -0.536 68.304 68.868 -0.046 0.000 0.863 145 T HN 0.200 nan 8.240 nan 0.000 0.428 146 V N 1.317 121.183 119.914 -0.080 0.000 2.343 146 V HA -0.137 3.988 4.120 0.009 0.000 0.247 146 V C 2.677 178.736 176.094 -0.059 0.000 1.051 146 V CA 1.351 63.606 62.300 -0.075 0.000 1.036 146 V CB -0.760 31.005 31.823 -0.097 0.000 0.654 146 V HN 0.328 nan 8.190 nan 0.000 0.451 147 V N 0.589 120.466 119.914 -0.062 0.000 2.548 147 V HA -0.213 3.913 4.120 0.009 0.000 0.249 147 V C 2.483 178.560 176.094 -0.028 0.000 1.055 147 V CA 2.013 64.288 62.300 -0.042 0.000 1.065 147 V CB -0.627 31.171 31.823 -0.042 0.000 0.681 147 V HN 0.786 nan 8.190 nan 0.000 0.462 148 E N 1.371 121.554 120.200 -0.029 0.000 2.107 148 E HA -0.189 4.166 4.350 0.009 0.000 0.191 148 E C 2.187 178.777 176.600 -0.017 0.000 0.982 148 E CA 1.374 57.762 56.400 -0.019 0.000 0.809 148 E CB -0.242 29.448 29.700 -0.018 0.000 0.756 148 E HN 0.488 nan 8.360 nan 0.000 0.459 149 A N 1.720 124.527 122.820 -0.022 0.000 1.908 149 A HA -0.159 4.166 4.320 0.009 0.000 0.218 149 A C 2.255 179.831 177.584 -0.013 0.000 1.181 149 A CA 1.538 53.563 52.037 -0.019 0.000 0.627 149 A CB -0.707 18.277 19.000 -0.025 0.000 0.818 149 A HN 0.376 nan 8.150 nan 0.000 0.445 150 I N -0.346 120.216 120.570 -0.014 0.000 2.226 150 I HA -0.248 3.927 4.170 0.009 0.000 0.245 150 I C 1.969 178.089 176.117 0.006 0.000 1.100 150 I CA 1.522 62.820 61.300 -0.003 0.000 1.374 150 I CB -0.487 37.510 38.000 -0.006 0.000 1.057 150 I HN 0.243 nan 8.210 nan 0.000 0.413 151 D N 0.843 121.243 120.400 0.000 0.000 2.104 151 D HA -0.162 4.483 4.640 0.009 0.000 0.194 151 D C 2.366 178.667 176.300 0.002 0.000 0.994 151 D CA 1.324 55.326 54.000 0.003 0.000 0.830 151 D CB -0.144 40.654 40.800 -0.003 0.000 0.959 151 D HN 0.303 nan 8.370 nan 0.000 0.452 152 R N -0.009 120.490 120.500 -0.001 0.000 2.075 152 R HA 0.037 4.383 4.340 0.009 0.000 0.232 152 R C 2.564 178.866 176.300 0.003 0.000 1.126 152 R CA 0.522 56.621 56.100 -0.002 0.000 0.963 152 R CB -0.374 29.924 30.300 -0.003 0.000 0.858 152 R HN 0.204 nan 8.270 nan 0.000 0.435 153 L N 0.564 121.790 121.223 0.006 0.000 2.131 153 L HA -0.135 4.210 4.340 0.009 0.000 0.210 153 L C 2.689 179.573 176.870 0.023 0.000 1.092 153 L CA 1.048 55.896 54.840 0.014 0.000 0.759 153 L CB -0.252 41.815 42.059 0.013 0.000 0.903 153 L HN 0.116 nan 8.230 nan 0.000 0.435 154 R N 0.410 120.926 120.500 0.026 0.000 2.075 154 R HA -0.165 4.181 4.340 0.009 0.000 0.232 154 R C 1.785 178.068 176.300 -0.029 0.000 1.126 154 R CA 1.619 57.741 56.100 0.036 0.000 0.963 154 R CB -0.401 29.933 30.300 0.055 0.000 0.858 154 R HN 0.224 nan 8.270 nan 0.000 0.435 155 D N -0.719 119.666 120.400 -0.025 0.000 2.104 155 D HA -0.165 4.481 4.640 0.009 0.000 0.194 155 D C 1.595 177.865 176.300 -0.050 0.000 0.994 155 D CA 1.973 55.947 54.000 -0.044 0.000 0.830 155 D CB -0.471 40.315 40.800 -0.023 0.000 0.959 155 D HN 0.318 nan 8.370 nan 0.000 0.452 156 T N -0.768 113.782 114.554 -0.006 0.000 3.014 156 T HA -0.020 4.335 4.350 0.009 0.000 0.263 156 T C 2.039 176.784 174.700 0.074 0.000 1.078 156 T CA 0.979 63.112 62.100 0.055 0.000 1.135 156 T CB -0.006 68.901 68.868 0.065 0.000 0.895 156 T HN -0.061 nan 8.240 nan 0.000 0.480 157 S N 0.607 116.313 115.700 0.011 0.000 2.355 157 S HA -0.064 4.411 4.470 0.009 0.000 0.222 157 S C 2.273 176.817 174.600 -0.093 0.000 1.031 157 S CA 1.401 59.615 58.200 0.022 0.000 0.993 157 S CB -0.504 62.746 63.200 0.084 0.000 0.859 157 S HN 0.570 nan 8.310 nan 0.000 0.453 158 S N 0.991 116.490 115.700 -0.335 0.000 2.402 158 S HA -0.039 4.436 4.470 0.009 0.000 0.229 158 S C 1.981 176.413 174.600 -0.281 0.000 1.021 158 S CA 1.368 59.199 58.200 -0.614 0.000 0.974 158 S CB -0.342 62.393 63.200 -0.774 0.000 0.800 158 S HN 0.418 nan 8.310 nan 0.000 0.484 159 S N 0.211 115.791 115.700 -0.201 0.000 2.368 159 S HA -0.031 4.444 4.470 0.009 0.000 0.224 159 S C 1.165 175.529 174.600 -0.394 0.000 1.029 159 S CA 1.293 59.320 58.200 -0.288 0.000 0.988 159 S CB -0.362 62.646 63.200 -0.320 0.000 0.838 159 S HN 0.771 nan 8.310 nan 0.000 0.462 160 H N 0.438 119.476 119.070 -0.054 0.000 2.549 160 H HA 0.331 4.893 4.556 0.009 0.000 0.279 160 H C -0.032 175.290 175.328 -0.010 0.000 1.018 160 H CA -0.167 55.865 56.048 -0.027 0.000 1.175 160 H CB 0.119 29.869 29.762 -0.020 0.000 1.485 160 H HN 0.220 nan 8.280 nan 0.000 0.543 161 Q N 0.872 120.710 119.800 0.063 0.000 2.451 161 Q HA -0.222 4.124 4.340 0.009 0.000 0.305 161 Q C -0.587 175.482 176.000 0.114 0.000 1.345 161 Q CA 0.420 56.281 55.803 0.096 0.000 0.854 161 Q CB -0.846 27.935 28.738 0.072 0.000 1.162 161 Q HN 0.602 nan 8.270 nan 0.000 0.440 162 R N -0.227 120.347 120.500 0.123 0.000 2.828 162 R HA 0.743 5.088 4.340 0.009 0.000 0.264 162 R C -0.094 176.277 176.300 0.117 0.000 1.022 162 R CA -1.035 55.121 56.100 0.093 0.000 1.021 162 R CB 1.131 31.468 30.300 0.061 0.000 1.163 162 R HN 0.038 nan 8.270 nan 0.000 0.494 163 I N 0.419 121.031 120.570 0.069 0.000 2.359 163 I HA 0.193 4.368 4.170 0.009 0.000 0.294 163 I C -0.005 176.139 176.117 0.045 0.000 0.987 163 I CA -0.208 61.130 61.300 0.063 0.000 1.225 163 I CB 1.974 39.986 38.000 0.019 0.000 1.366 163 I HN 0.452 nan 8.210 nan 0.000 0.466 164 S N 5.111 120.849 115.700 0.063 0.000 2.482 164 S HA 0.661 5.136 4.470 0.009 0.000 0.303 164 S C -0.834 173.785 174.600 0.031 0.000 1.091 164 S CA -0.553 57.671 58.200 0.040 0.000 1.057 164 S CB 1.258 64.489 63.200 0.052 0.000 1.031 164 S HN 0.294 nan 8.310 nan 0.000 0.485 165 V N 5.723 125.640 119.914 0.006 0.000 2.350 165 V HA 0.458 4.583 4.120 0.009 0.000 0.285 165 V C -0.519 175.564 176.094 -0.018 0.000 1.014 165 V CA -0.675 61.623 62.300 -0.004 0.000 0.831 165 V CB 1.350 33.165 31.823 -0.013 0.000 1.000 165 V HN 0.736 nan 8.190 nan 0.000 0.433 166 V N 3.443 123.345 119.914 -0.019 0.000 2.398 166 V HA 0.469 4.595 4.120 0.009 0.000 0.286 166 V C 0.052 176.113 176.094 -0.055 0.000 1.026 166 V CA -0.691 61.589 62.300 -0.034 0.000 0.868 166 V CB 1.656 33.463 31.823 -0.026 0.000 0.982 166 V HN 0.928 nan 8.190 nan 0.000 0.443 167 E N 3.624 123.781 120.200 -0.071 0.000 2.081 167 E HA 0.525 4.880 4.350 0.009 0.000 0.276 167 E C -1.164 175.374 176.600 -0.104 0.000 0.950 167 E CA -0.396 55.946 56.400 -0.097 0.000 0.776 167 E CB 1.572 31.204 29.700 -0.113 0.000 1.094 167 E HN 0.597 nan 8.360 nan 0.000 0.402 168 V N 5.224 125.077 119.914 -0.102 0.000 2.612 168 V HA 0.314 4.439 4.120 0.009 0.000 0.301 168 V C 0.642 176.669 176.094 -0.113 0.000 1.046 168 V CA -0.675 61.567 62.300 -0.097 0.000 0.946 168 V CB 1.621 33.400 31.823 -0.074 0.000 1.003 168 V HN 0.833 nan 8.190 nan 0.000 0.459 169 M N 2.167 121.701 119.600 -0.110 0.000 2.197 169 M HA 0.556 5.041 4.480 0.009 0.000 0.305 169 M C 0.763 177.025 176.300 -0.064 0.000 1.162 169 M CA 0.729 55.962 55.300 -0.111 0.000 1.099 169 M CB 1.198 33.726 32.600 -0.120 0.000 1.430 169 M HN 0.991 nan 8.290 nan 0.000 0.481 170 G N 1.366 110.130 108.800 -0.060 0.000 2.932 170 G HA2 -0.130 3.836 3.960 0.009 0.000 0.180 170 G HA3 -0.130 3.836 3.960 0.009 0.000 0.180 170 G C 0.323 175.183 174.900 -0.067 0.000 1.072 170 G CA 0.020 45.102 45.100 -0.030 0.000 0.997 170 G HN 0.885 nan 8.290 nan 0.000 0.541 171 R N -0.602 119.814 120.500 -0.140 0.000 2.159 171 R HA -0.226 4.120 4.340 0.009 0.000 0.249 171 R C 1.629 177.745 176.300 -0.306 0.000 1.136 171 R CA 2.691 58.634 56.100 -0.261 0.000 0.951 171 R CB -0.179 29.748 30.300 -0.621 0.000 0.876 171 R HN 0.673 nan 8.270 nan 0.000 0.440 172 Y N -2.493 117.829 120.300 0.037 0.000 2.458 172 Y HA 0.226 4.781 4.550 0.009 0.000 0.256 172 Y C 0.319 176.222 175.900 0.006 0.000 1.159 172 Y CA -0.885 57.224 58.100 0.015 0.000 1.261 172 Y CB 0.759 39.221 38.460 0.002 0.000 1.119 172 Y HN 0.070 nan 8.280 nan 0.000 0.524 173 C N 0.536 119.899 119.300 0.104 0.000 2.431 173 C HA 0.632 5.098 4.460 0.009 0.000 0.321 173 C C 1.593 176.603 174.990 0.034 0.000 1.202 173 C CA -0.453 58.601 59.018 0.062 0.000 1.398 173 C CB 0.427 28.197 27.740 0.050 0.000 2.047 173 C HN 0.641 nan 8.230 nan 0.000 0.465 174 G N 3.054 111.869 108.800 0.025 0.000 2.920 174 G HA2 -0.006 3.959 3.960 0.009 0.000 0.208 174 G HA3 -0.006 3.959 3.960 0.009 0.000 0.208 174 G C 0.806 175.727 174.900 0.034 0.000 1.159 174 G CA 0.517 45.628 45.100 0.020 0.000 0.784 174 G HN 0.828 nan 8.290 nan 0.000 0.535 175 D N 0.619 121.043 120.400 0.039 0.000 2.108 175 D HA -0.154 4.491 4.640 0.009 0.000 0.190 175 D C 2.353 178.790 176.300 0.228 0.000 0.995 175 D CA 0.616 54.660 54.000 0.072 0.000 0.834 175 D CB -0.354 40.392 40.800 -0.091 0.000 0.967 175 D HN 0.174 nan 8.370 nan 0.000 0.446 176 L N 0.797 122.194 121.223 0.290 0.000 1.971 176 L HA -0.214 4.131 4.340 0.009 0.000 0.215 176 L C 2.310 179.204 176.870 0.040 0.000 1.072 176 L CA 2.011 56.958 54.840 0.178 0.000 0.758 176 L CB -1.240 40.866 42.059 0.079 0.000 0.889 176 L HN 0.079 nan 8.230 nan 0.000 0.433 177 T N -0.299 114.268 114.554 0.023 0.000 2.665 177 T HA -0.239 4.117 4.350 0.009 0.000 0.268 177 T C 1.789 176.490 174.700 0.003 0.000 1.035 177 T CA 1.779 63.876 62.100 -0.007 0.000 1.151 177 T CB -0.549 68.307 68.868 -0.019 0.000 0.862 177 T HN 0.309 nan 8.240 nan 0.000 0.438 178 L N 1.434 122.671 121.223 0.023 0.000 2.056 178 L HA 0.146 4.491 4.340 0.009 0.000 0.207 178 L C 2.625 179.512 176.870 0.028 0.000 1.078 178 L CA 1.887 56.741 54.840 0.023 0.000 0.749 178 L CB -1.173 40.902 42.059 0.028 0.000 0.901 178 L HN 0.222 nan 8.230 nan 0.000 0.433 179 A N -0.273 122.580 122.820 0.054 0.000 1.877 179 A HA -0.123 4.202 4.320 0.009 0.000 0.216 179 A C 2.469 180.050 177.584 -0.005 0.000 1.186 179 A CA 2.050 54.116 52.037 0.049 0.000 0.620 179 A CB -1.289 17.775 19.000 0.105 0.000 0.822 179 A HN 0.599 nan 8.150 nan 0.000 0.443 180 A N -0.161 122.640 122.820 -0.031 0.000 1.877 180 A HA 0.140 4.466 4.320 0.009 0.000 0.216 180 A C 2.540 180.109 177.584 -0.026 0.000 1.186 180 A CA 2.257 54.266 52.037 -0.047 0.000 0.620 180 A CB -1.136 17.828 19.000 -0.060 0.000 0.822 180 A HN 1.128 nan 8.150 nan 0.000 0.443 181 A N 0.015 122.825 122.820 -0.016 0.000 1.883 181 A HA -0.142 4.183 4.320 0.009 0.000 0.217 181 A C 2.137 179.711 177.584 -0.017 0.000 1.186 181 A CA 1.729 53.757 52.037 -0.015 0.000 0.624 181 A CB -0.669 18.324 19.000 -0.011 0.000 0.822 181 A HN 0.532 nan 8.150 nan 0.000 0.444 182 I N -0.444 120.121 120.570 -0.009 0.000 2.163 182 I HA -0.224 3.952 4.170 0.009 0.000 0.240 182 I C 2.993 179.107 176.117 -0.006 0.000 1.081 182 I CA 1.022 62.318 61.300 -0.007 0.000 1.353 182 I CB -0.486 37.518 38.000 0.008 0.000 1.054 182 I HN 0.334 nan 8.210 nan 0.000 0.407 183 A N 1.049 123.867 122.820 -0.003 0.000 1.908 183 A HA -0.153 4.172 4.320 0.009 0.000 0.218 183 A C 2.368 179.947 177.584 -0.009 0.000 1.181 183 A CA 2.062 54.096 52.037 -0.004 0.000 0.627 183 A CB -1.462 17.532 19.000 -0.010 0.000 0.818 183 A HN 0.488 nan 8.150 nan 0.000 0.445 184 G N -2.010 106.783 108.800 -0.013 0.000 2.650 184 G HA2 0.322 4.287 3.960 0.009 0.000 0.214 184 G HA3 0.322 4.287 3.960 0.009 0.000 0.214 184 G C 1.227 176.124 174.900 -0.006 0.000 1.136 184 G CA 0.625 45.720 45.100 -0.008 0.000 0.789 184 G HN 1.710 nan 8.290 nan 0.000 0.536 185 G N -1.146 107.645 108.800 -0.016 0.000 2.160 185 G HA2 -0.315 3.650 3.960 0.009 0.000 0.251 185 G HA3 -0.315 3.650 3.960 0.009 0.000 0.251 185 G C 0.411 175.285 174.900 -0.043 0.000 1.008 185 G CA 0.060 45.144 45.100 -0.026 0.000 0.724 185 G HN 0.601 nan 8.290 nan 0.000 0.514 186 C N 1.503 120.780 119.300 -0.039 0.000 2.653 186 C HA 0.367 4.833 4.460 0.009 0.000 0.421 186 C C 1.935 176.844 174.990 -0.135 0.000 1.334 186 C CA -0.022 58.970 59.018 -0.043 0.000 1.885 186 C CB 0.853 28.588 27.740 -0.007 0.000 2.645 186 C HN 0.633 nan 8.230 nan 0.000 0.601 187 E N 1.544 121.603 120.200 -0.235 0.000 2.107 187 E HA -0.068 4.287 4.350 0.009 0.000 0.191 187 E C -0.060 175.961 176.600 -0.965 0.000 0.982 187 E CA 1.234 57.248 56.400 -0.644 0.000 0.809 187 E CB -0.099 29.130 29.700 -0.784 0.000 0.756 187 E HN 0.701 nan 8.360 nan 0.000 0.459 188 F N 0.066 120.013 119.950 -0.004 0.000 2.546 188 F HA 0.567 5.099 4.527 0.009 0.000 0.320 188 F C -0.133 175.662 175.800 -0.008 0.000 1.076 188 F CA -1.338 56.666 58.000 0.005 0.000 0.928 188 F CB 2.225 41.237 39.000 0.019 0.000 1.189 188 F HN -0.261 nan 8.300 nan 0.000 0.465 189 V N 2.824 122.825 119.914 0.144 0.000 2.932 189 V HA 0.794 4.919 4.120 0.009 0.000 0.307 189 V C -1.912 174.194 176.094 0.021 0.000 1.147 189 V CA -0.625 61.705 62.300 0.051 0.000 0.951 189 V CB 2.367 34.200 31.823 0.017 0.000 1.031 189 V HN 0.541 nan 8.190 nan 0.000 0.426 190 V N 6.872 126.747 119.914 -0.065 0.000 2.419 190 V HA 0.555 4.681 4.120 0.009 0.000 0.287 190 V C -0.243 175.766 176.094 -0.143 0.000 1.017 190 V CA -0.324 61.870 62.300 -0.178 0.000 0.844 190 V CB 1.571 33.108 31.823 -0.477 0.000 1.011 190 V HN 0.978 nan 8.190 nan 0.000 0.429 191 V N 3.357 123.229 119.914 -0.071 0.000 2.919 191 V HA 0.677 4.802 4.120 0.009 0.000 0.316 191 V C -1.996 174.095 176.094 -0.006 0.000 1.077 191 V CA -2.053 60.228 62.300 -0.032 0.000 0.977 191 V CB 2.081 33.902 31.823 -0.004 0.000 1.039 191 V HN 0.500 nan 8.190 nan 0.000 0.441 192 P HA 0.035 nan 4.420 nan 0.000 0.223 192 P C 0.808 178.140 177.300 0.053 0.000 1.151 192 P CA 0.972 64.098 63.100 0.043 0.000 0.787 192 P CB 0.194 31.930 31.700 0.060 0.000 0.788 193 E N -0.885 119.340 120.200 0.042 0.000 2.494 193 E HA 0.104 4.459 4.350 0.009 0.000 0.193 193 E C -0.045 176.580 176.600 0.043 0.000 1.074 193 E CA 0.167 56.590 56.400 0.038 0.000 0.867 193 E CB -0.051 29.665 29.700 0.026 0.000 0.924 193 E HN 0.073 nan 8.360 nan 0.000 0.502 194 V N 0.461 120.409 119.914 0.057 0.000 2.841 194 V HA 0.423 4.549 4.120 0.009 0.000 0.310 194 V C -0.091 176.067 176.094 0.105 0.000 1.090 194 V CA -0.991 61.351 62.300 0.070 0.000 0.930 194 V CB 1.677 33.542 31.823 0.069 0.000 1.014 194 V HN 0.111 nan 8.190 nan 0.000 0.425 195 E N 3.273 123.530 120.200 0.095 0.000 2.292 195 E HA 0.343 4.698 4.350 0.009 0.000 0.265 195 E C -0.868 175.829 176.600 0.162 0.000 1.093 195 E CA -0.049 56.411 56.400 0.100 0.000 0.922 195 E CB 0.333 30.067 29.700 0.057 0.000 1.001 195 E HN 0.713 nan 8.360 nan 0.000 0.444 196 F N 2.949 122.908 119.950 0.016 0.000 2.427 196 F HA 0.553 5.085 4.527 0.009 0.000 0.346 196 F C 0.264 176.067 175.800 0.005 0.000 1.120 196 F CA -0.702 57.308 58.000 0.016 0.000 1.033 196 F CB 1.897 40.907 39.000 0.015 0.000 1.126 196 F HN 0.348 nan 8.300 nan 0.000 0.462 197 S N 6.247 121.624 115.700 -0.538 0.000 2.659 197 S HA 0.368 4.843 4.470 0.009 0.000 0.312 197 S C 0.832 174.982 174.600 -0.749 0.000 1.114 197 S CA -0.747 57.053 58.200 -0.666 0.000 1.063 197 S CB 1.210 64.260 63.200 -0.251 0.000 0.996 197 S HN 0.992 nan 8.310 nan 0.000 0.478 198 R N 2.392 122.335 120.500 -0.929 0.000 2.113 198 R HA -0.179 4.166 4.340 0.009 0.000 0.244 198 R C 1.510 177.797 176.300 -0.021 0.000 1.142 198 R CA 2.469 58.327 56.100 -0.402 0.000 0.953 198 R CB -0.248 29.755 30.300 -0.495 0.000 0.860 198 R HN 0.639 nan 8.270 nan 0.000 0.438 199 E N 0.451 120.613 120.200 -0.064 0.000 2.033 199 E HA -0.201 4.154 4.350 0.009 0.000 0.199 199 E C 1.717 178.340 176.600 0.038 0.000 1.011 199 E CA 1.547 57.983 56.400 0.060 0.000 0.815 199 E CB -0.357 29.345 29.700 0.003 0.000 0.755 199 E HN 0.269 nan 8.360 nan 0.000 0.451 200 D N -0.042 120.350 120.400 -0.014 0.000 2.103 200 D HA -0.173 4.473 4.640 0.009 0.000 0.190 200 D C 2.024 178.355 176.300 0.052 0.000 0.997 200 D CA 0.941 54.952 54.000 0.019 0.000 0.833 200 D CB -0.428 40.379 40.800 0.011 0.000 0.961 200 D HN 0.052 nan 8.370 nan 0.000 0.447 201 L N 0.933 122.202 121.223 0.076 0.000 2.021 201 L HA -0.193 4.152 4.340 0.009 0.000 0.215 201 L C 2.399 179.239 176.870 -0.049 0.000 1.074 201 L CA 1.502 56.388 54.840 0.076 0.000 0.760 201 L CB -0.812 41.375 42.059 0.213 0.000 0.889 201 L HN -0.086 nan 8.230 nan 0.000 0.433 202 V N 0.249 120.175 119.914 0.019 0.000 2.407 202 V HA -0.300 3.826 4.120 0.009 0.000 0.248 202 V C 2.442 178.501 176.094 -0.057 0.000 1.055 202 V CA 1.948 64.226 62.300 -0.037 0.000 1.049 202 V CB -0.769 31.069 31.823 0.025 0.000 0.662 202 V HN 0.572 nan 8.190 nan 0.000 0.455 203 N N -0.239 118.455 118.700 -0.010 0.000 2.084 203 N HA -0.149 4.596 4.740 0.009 0.000 0.190 203 N C 1.846 177.366 175.510 0.017 0.000 1.030 203 N CA 1.286 54.338 53.050 0.004 0.000 0.849 203 N CB -0.283 38.217 38.487 0.022 0.000 1.012 203 N HN 0.531 nan 8.380 nan 0.000 0.423 204 E N 0.592 120.814 120.200 0.037 0.000 2.085 204 E HA -0.110 4.245 4.350 0.009 0.000 0.194 204 E C 2.073 178.748 176.600 0.125 0.000 0.994 204 E CA 0.698 57.180 56.400 0.137 0.000 0.801 204 E CB -0.094 29.742 29.700 0.227 0.000 0.743 204 E HN 0.399 nan 8.360 nan 0.000 0.453 205 I N 0.876 121.346 120.570 -0.167 0.000 2.286 205 I HA -0.231 3.944 4.170 0.009 0.000 0.245 205 I C 2.431 178.530 176.117 -0.030 0.000 1.104 205 I CA 0.886 62.055 61.300 -0.219 0.000 1.397 205 I CB -0.120 37.620 38.000 -0.434 0.000 1.072 205 I HN -0.032 nan 8.210 nan 0.000 0.417 206 K N 0.993 121.367 120.400 -0.043 0.000 2.032 206 K HA -0.209 4.116 4.320 0.009 0.000 0.209 206 K C 2.285 178.895 176.600 0.017 0.000 1.048 206 K CA 1.711 57.986 56.287 -0.019 0.000 0.927 206 K CB -0.341 32.142 32.500 -0.029 0.000 0.712 206 K HN 0.324 nan 8.250 nan 0.000 0.441 207 A N 1.220 124.065 122.820 0.040 0.000 1.883 207 A HA -0.135 4.191 4.320 0.009 0.000 0.217 207 A C 2.448 180.073 177.584 0.068 0.000 1.186 207 A CA 2.133 54.203 52.037 0.054 0.000 0.624 207 A CB -1.311 17.731 19.000 0.070 0.000 0.822 207 A HN 0.455 nan 8.150 nan 0.000 0.444 208 G N -0.151 108.719 108.800 0.117 0.000 2.446 208 G HA2 -0.199 3.767 3.960 0.009 0.000 0.217 208 G HA3 -0.199 3.767 3.960 0.009 0.000 0.217 208 G C 1.528 176.469 174.900 0.068 0.000 1.168 208 G CA 1.177 46.348 45.100 0.118 0.000 0.771 208 G HN 0.448 nan 8.290 nan 0.000 0.551 209 I N 1.589 122.194 120.570 0.059 0.000 2.069 209 I HA -0.238 3.937 4.170 0.009 0.000 0.237 209 I C 3.308 179.439 176.117 0.024 0.000 1.053 209 I CA 1.437 62.757 61.300 0.033 0.000 1.311 209 I CB -0.289 37.721 38.000 0.016 0.000 1.030 209 I HN 0.234 nan 8.210 nan 0.000 0.398 210 A N 0.063 122.896 122.820 0.021 0.000 1.997 210 A HA -0.283 4.042 4.320 0.009 0.000 0.221 210 A C 2.201 179.795 177.584 0.016 0.000 1.172 210 A CA 1.948 53.995 52.037 0.016 0.000 0.645 210 A CB -0.610 18.399 19.000 0.015 0.000 0.813 210 A HN 0.426 nan 8.150 nan 0.000 0.454 211 K N -1.878 118.534 120.400 0.020 0.000 2.459 211 K HA 0.222 4.547 4.320 0.009 0.000 0.193 211 K C 0.869 177.477 176.600 0.013 0.000 1.030 211 K CA 0.488 56.784 56.287 0.015 0.000 1.026 211 K CB -0.015 32.494 32.500 0.015 0.000 0.809 211 K HN 0.723 nan 8.250 nan 0.000 0.504 212 G N 1.954 110.763 108.800 0.016 0.000 2.173 212 G HA2 -0.204 3.762 3.960 0.009 0.000 0.174 212 G HA3 -0.204 3.762 3.960 0.009 0.000 0.174 212 G C -0.502 174.407 174.900 0.017 0.000 1.025 212 G CA -0.549 44.562 45.100 0.017 0.000 0.706 212 G HN 0.115 nan 8.290 nan 0.000 0.499 213 K N 0.516 120.923 120.400 0.011 0.000 2.322 213 K HA 0.267 4.592 4.320 0.009 0.000 0.283 213 K C 1.494 178.103 176.600 0.015 0.000 1.042 213 K CA -0.049 56.227 56.287 -0.018 0.000 0.958 213 K CB 0.706 33.184 32.500 -0.036 0.000 0.984 213 K HN 0.415 nan 8.250 nan 0.000 0.473 214 K N 2.353 122.787 120.400 0.056 0.000 2.323 214 K HA -0.003 4.323 4.320 0.009 0.000 0.197 214 K C 0.848 177.563 176.600 0.193 0.000 1.043 214 K CA 0.620 56.988 56.287 0.135 0.000 0.997 214 K CB 0.173 32.768 32.500 0.158 0.000 0.807 214 K HN 0.673 nan 8.250 nan 0.000 0.497 215 H N -0.532 118.566 119.070 0.047 0.000 2.977 215 H HA 0.774 5.335 4.556 0.009 0.000 0.350 215 H C -1.440 173.940 175.328 0.087 0.000 1.238 215 H CA -1.047 55.035 56.048 0.057 0.000 1.124 215 H CB 1.724 31.514 29.762 0.046 0.000 1.866 215 H HN 0.056 nan 8.280 nan 0.000 0.550 216 A N 0.931 123.789 122.820 0.064 0.000 2.610 216 A HA 0.596 4.921 4.320 0.009 0.000 0.291 216 A C -1.632 176.046 177.584 0.156 0.000 1.086 216 A CA -0.808 51.280 52.037 0.084 0.000 0.677 216 A CB 1.486 20.636 19.000 0.249 0.000 1.278 216 A HN 0.569 nan 8.150 nan 0.000 0.414 217 I N 1.113 121.781 120.570 0.164 0.000 2.466 217 I HA 0.448 4.623 4.170 0.009 0.000 0.289 217 I C -1.012 175.213 176.117 0.179 0.000 1.026 217 I CA -0.885 60.496 61.300 0.136 0.000 1.078 217 I CB 1.845 39.901 38.000 0.093 0.000 1.249 217 I HN 0.301 nan 8.210 nan 0.000 0.429 218 V N 5.132 125.129 119.914 0.138 0.000 2.370 218 V HA 0.553 4.678 4.120 0.009 0.000 0.283 218 V C 0.441 176.569 176.094 0.056 0.000 1.023 218 V CA -0.493 61.892 62.300 0.141 0.000 0.857 218 V CB 1.560 33.439 31.823 0.092 0.000 0.985 218 V HN 0.852 nan 8.190 nan 0.000 0.443 219 A N 6.477 129.321 122.820 0.041 0.000 2.290 219 A HA 0.870 5.196 4.320 0.009 0.000 0.310 219 A C -0.632 176.927 177.584 -0.042 0.000 1.202 219 A CA -0.403 51.630 52.037 -0.006 0.000 0.837 219 A CB 0.640 19.635 19.000 -0.008 0.000 1.139 219 A HN 0.886 nan 8.150 nan 0.000 0.509 220 I N 1.686 122.211 120.570 -0.074 0.000 2.722 220 I HA 0.384 4.560 4.170 0.009 0.000 0.295 220 I C -0.355 175.691 176.117 -0.118 0.000 1.161 220 I CA -0.291 60.934 61.300 -0.126 0.000 1.032 220 I CB 2.329 40.224 38.000 -0.176 0.000 1.244 220 I HN 0.623 nan 8.210 nan 0.000 0.421 221 T N 5.862 120.345 114.554 -0.119 0.000 2.907 221 T HA 0.162 4.517 4.350 0.009 0.000 0.298 221 T C -0.151 174.473 174.700 -0.127 0.000 1.017 221 T CA -0.377 61.663 62.100 -0.101 0.000 1.118 221 T CB 0.554 69.382 68.868 -0.067 0.000 0.948 221 T HN 0.664 nan 8.240 nan 0.000 0.531 222 E N 2.305 122.408 120.200 -0.161 0.000 2.438 222 E HA -0.070 4.286 4.350 0.009 0.000 0.261 222 E C -0.328 176.148 176.600 -0.207 0.000 1.103 222 E CA -0.583 55.651 56.400 -0.277 0.000 0.959 222 E CB 0.074 29.520 29.700 -0.423 0.000 0.958 222 E HN 0.731 nan 8.360 nan 0.000 0.447 223 H N 0.431 119.453 119.070 -0.080 0.000 2.886 223 H HA -0.164 4.397 4.556 0.009 0.000 0.294 223 H C 0.099 175.404 175.328 -0.039 0.000 1.246 223 H CA 1.453 57.464 56.048 -0.062 0.000 1.142 223 H CB -1.632 28.076 29.762 -0.090 0.000 1.358 223 H HN 0.692 nan 8.280 nan 0.000 0.406 224 M N -2.035 117.586 119.600 0.034 0.000 2.532 224 M HA 0.159 4.645 4.480 0.009 0.000 0.244 224 M C 0.673 177.002 176.300 0.049 0.000 1.390 224 M CA 0.743 56.058 55.300 0.025 0.000 1.132 224 M CB 1.167 33.724 32.600 -0.073 0.000 1.466 224 M HN 0.175 nan 8.290 nan 0.000 0.550 225 C N 0.070 119.378 119.300 0.014 0.000 3.291 225 C HA 0.380 4.845 4.460 0.009 0.000 0.316 225 C C -0.988 174.011 174.990 0.015 0.000 1.391 225 C CA -1.110 57.934 59.018 0.044 0.000 1.394 225 C CB 2.084 29.860 27.740 0.059 0.000 1.744 225 C HN 0.334 nan 8.230 nan 0.000 0.461 226 D N 1.185 121.605 120.400 0.033 0.000 2.428 226 D HA 0.232 4.877 4.640 0.009 0.000 0.221 226 D C 1.197 177.513 176.300 0.026 0.000 1.123 226 D CA -0.156 53.859 54.000 0.026 0.000 0.869 226 D CB 1.218 42.042 40.800 0.039 0.000 1.032 226 D HN 0.470 nan 8.370 nan 0.000 0.506 227 V N 1.816 121.729 119.914 -0.003 0.000 2.469 227 V HA -0.191 3.934 4.120 0.009 0.000 0.251 227 V C 1.449 177.542 176.094 -0.001 0.000 1.064 227 V CA 1.436 63.731 62.300 -0.009 0.000 1.066 227 V CB -0.300 31.500 31.823 -0.039 0.000 0.667 227 V HN 0.307 nan 8.190 nan 0.000 0.461 228 D N 0.282 120.686 120.400 0.006 0.000 2.097 228 D HA -0.127 4.518 4.640 0.009 0.000 0.195 228 D C 2.349 178.687 176.300 0.063 0.000 0.989 228 D CA 1.642 55.641 54.000 -0.001 0.000 0.827 228 D CB -0.201 40.615 40.800 0.026 0.000 0.966 228 D HN 0.516 nan 8.370 nan 0.000 0.456 229 E N 0.491 120.770 120.200 0.131 0.000 2.077 229 E HA -0.136 4.219 4.350 0.009 0.000 0.193 229 E C 2.231 178.942 176.600 0.185 0.000 0.989 229 E CA 0.211 56.725 56.400 0.191 0.000 0.800 229 E CB -0.385 29.386 29.700 0.118 0.000 0.746 229 E HN 0.202 nan 8.360 nan 0.000 0.452 230 L N 1.101 122.402 121.223 0.130 0.000 2.017 230 L HA -0.110 4.235 4.340 0.009 0.000 0.208 230 L C 2.217 179.189 176.870 0.170 0.000 1.073 230 L CA 2.174 57.113 54.840 0.165 0.000 0.745 230 L CB -0.955 41.177 42.059 0.122 0.000 0.894 230 L HN 0.038 nan 8.230 nan 0.000 0.432 231 A N -1.168 121.688 122.820 0.061 0.000 1.883 231 A HA -0.301 4.024 4.320 0.009 0.000 0.217 231 A C 2.155 179.726 177.584 -0.022 0.000 1.186 231 A CA 2.102 54.125 52.037 -0.022 0.000 0.624 231 A CB -1.181 17.741 19.000 -0.128 0.000 0.822 231 A HN 0.700 nan 8.150 nan 0.000 0.444 232 H N -2.388 116.726 119.070 0.073 0.000 2.319 232 H HA -0.128 4.434 4.556 0.009 0.000 0.299 232 H C 1.808 177.187 175.328 0.085 0.000 1.092 232 H CA 2.032 58.118 56.048 0.064 0.000 1.302 232 H CB -0.294 29.508 29.762 0.067 0.000 1.373 232 H HN 0.571 nan 8.280 nan 0.000 0.497 233 F N 1.233 121.257 119.950 0.123 0.000 2.065 233 F HA -0.253 4.280 4.527 0.009 0.000 0.298 233 F C 2.143 177.961 175.800 0.029 0.000 1.112 233 F CA 1.517 59.554 58.000 0.062 0.000 1.212 233 F CB -0.570 38.459 39.000 0.048 0.000 0.975 233 F HN 0.073 nan 8.300 nan 0.000 0.476 234 I N 0.164 120.709 120.570 -0.042 0.000 2.151 234 I HA -0.341 3.834 4.170 0.009 0.000 0.243 234 I C 2.484 178.502 176.117 -0.166 0.000 1.080 234 I CA 2.137 63.352 61.300 -0.142 0.000 1.339 234 I CB -0.803 37.185 38.000 -0.021 0.000 1.039 234 I HN 0.333 nan 8.210 nan 0.000 0.409 235 E N 1.365 121.513 120.200 -0.087 0.000 2.072 235 E HA -0.238 4.118 4.350 0.009 0.000 0.191 235 E C 2.177 178.726 176.600 -0.085 0.000 0.985 235 E CA 1.303 57.666 56.400 -0.063 0.000 0.801 235 E CB 0.124 29.814 29.700 -0.015 0.000 0.750 235 E HN 0.353 nan 8.360 nan 0.000 0.452 236 K N 0.206 120.545 120.400 -0.101 0.000 2.032 236 K HA -0.147 4.178 4.320 0.009 0.000 0.209 236 K C 2.068 178.558 176.600 -0.184 0.000 1.048 236 K CA 1.543 57.761 56.287 -0.114 0.000 0.927 236 K CB 0.035 32.482 32.500 -0.088 0.000 0.712 236 K HN 0.102 nan 8.250 nan 0.000 0.441 237 E N -0.288 119.719 120.200 -0.322 0.000 2.285 237 E HA -0.088 4.267 4.350 0.009 0.000 0.194 237 E C 1.874 178.366 176.600 -0.180 0.000 0.997 237 E CA 1.474 57.701 56.400 -0.289 0.000 0.845 237 E CB 0.136 29.560 29.700 -0.461 0.000 0.782 237 E HN 0.519 nan 8.360 nan 0.000 0.491 238 T N -4.009 110.454 114.554 -0.153 0.000 3.000 238 T HA 0.309 4.664 4.350 0.009 0.000 0.248 238 T C 1.625 176.286 174.700 -0.065 0.000 1.034 238 T CA 0.777 62.818 62.100 -0.099 0.000 1.060 238 T CB 0.602 69.413 68.868 -0.095 0.000 0.983 238 T HN 0.184 nan 8.240 nan 0.000 0.482 239 G N 1.460 110.221 108.800 -0.065 0.000 2.179 239 G HA2 -0.253 3.712 3.960 0.009 0.000 0.260 239 G HA3 -0.253 3.712 3.960 0.009 0.000 0.260 239 G C 0.113 174.999 174.900 -0.024 0.000 0.977 239 G CA 0.085 45.162 45.100 -0.039 0.000 0.641 239 G HN 0.764 nan 8.290 nan 0.000 0.533 240 R N 1.255 121.738 120.500 -0.029 0.000 2.308 240 R HA 0.514 4.859 4.340 0.009 0.000 0.305 240 R C 0.412 176.703 176.300 -0.014 0.000 1.053 240 R CA -0.503 55.590 56.100 -0.012 0.000 0.957 240 R CB 0.429 30.723 30.300 -0.010 0.000 1.022 240 R HN 0.372 nan 8.270 nan 0.000 0.461 241 E N 1.913 122.112 120.200 -0.002 0.000 2.415 241 E HA 0.024 4.380 4.350 0.009 0.000 0.260 241 E C -0.715 175.876 176.600 -0.015 0.000 1.016 241 E CA 0.686 57.080 56.400 -0.010 0.000 0.924 241 E CB 0.512 30.210 29.700 -0.004 0.000 0.961 241 E HN 0.509 nan 8.360 nan 0.000 0.459 242 T N 5.269 119.802 114.554 -0.036 0.000 2.824 242 T HA 0.491 4.846 4.350 0.009 0.000 0.282 242 T C -0.422 174.234 174.700 -0.072 0.000 0.993 242 T CA -0.969 61.106 62.100 -0.043 0.000 0.967 242 T CB 1.169 70.011 68.868 -0.044 0.000 0.960 242 T HN 0.223 nan 8.240 nan 0.000 0.441 243 R N 1.362 121.829 120.500 -0.056 0.000 2.628 243 R HA 0.783 5.129 4.340 0.009 0.000 0.288 243 R C -0.865 175.402 176.300 -0.054 0.000 0.980 243 R CA -0.810 55.248 56.100 -0.070 0.000 0.891 243 R CB 2.038 32.304 30.300 -0.057 0.000 1.188 243 R HN 0.759 nan 8.270 nan 0.000 0.450 244 A N 1.452 124.233 122.820 -0.064 0.000 2.312 244 A HA 0.702 5.027 4.320 0.009 0.000 0.326 244 A C -0.509 177.049 177.584 -0.043 0.000 1.172 244 A CA -0.363 51.645 52.037 -0.048 0.000 0.821 244 A CB 0.907 19.877 19.000 -0.050 0.000 1.166 244 A HN 0.550 nan 8.150 nan 0.000 0.493 245 T N 1.715 116.246 114.554 -0.038 0.000 2.809 245 T HA 0.478 4.833 4.350 0.009 0.000 0.284 245 T C -0.686 173.986 174.700 -0.047 0.000 0.992 245 T CA -0.327 61.751 62.100 -0.037 0.000 0.957 245 T CB 1.241 70.092 68.868 -0.029 0.000 0.942 245 T HN 0.412 nan 8.240 nan 0.000 0.439 246 V N 5.486 125.370 119.914 -0.050 0.000 2.318 246 V HA 0.219 4.345 4.120 0.009 0.000 0.271 246 V C 1.306 177.362 176.094 -0.063 0.000 1.030 246 V CA -0.419 61.841 62.300 -0.067 0.000 0.844 246 V CB 0.503 32.284 31.823 -0.069 0.000 1.015 246 V HN 0.855 nan 8.190 nan 0.000 0.460 247 L N 4.042 125.223 121.223 -0.071 0.000 2.093 247 L HA 0.176 4.521 4.340 0.009 0.000 0.208 247 L C 1.809 178.634 176.870 -0.075 0.000 1.085 247 L CA 1.323 56.125 54.840 -0.063 0.000 0.755 247 L CB -0.817 41.203 42.059 -0.064 0.000 0.904 247 L HN 0.908 nan 8.230 nan 0.000 0.435 248 G N -0.094 108.632 108.800 -0.124 0.000 2.578 248 G HA2 -0.394 3.572 3.960 0.009 0.000 0.275 248 G HA3 -0.394 3.572 3.960 0.009 0.000 0.275 248 G C 0.260 175.031 174.900 -0.216 0.000 1.271 248 G CA 0.721 45.705 45.100 -0.194 0.000 0.941 248 G HN 0.489 nan 8.290 nan 0.000 0.564 249 H N 0.782 119.837 119.070 -0.024 0.000 2.566 249 H HA 0.055 4.617 4.556 0.009 0.000 0.285 249 H C 2.502 177.822 175.328 -0.014 0.000 1.041 249 H CA 1.326 57.364 56.048 -0.016 0.000 1.207 249 H CB -0.431 29.326 29.762 -0.008 0.000 1.353 249 H HN 0.588 nan 8.280 nan 0.000 0.604 250 I N -1.775 118.822 120.570 0.044 0.000 2.493 250 I HA -0.204 3.971 4.170 0.009 0.000 0.254 250 I C 1.641 177.762 176.117 0.007 0.000 1.160 250 I CA 1.253 62.568 61.300 0.025 0.000 1.445 250 I CB -0.233 37.770 38.000 0.005 0.000 1.086 250 I HN 0.132 nan 8.210 nan 0.000 0.433 251 Q N 0.876 120.664 119.800 -0.019 0.000 2.226 251 Q HA -0.043 4.302 4.340 0.009 0.000 0.204 251 Q C 2.039 178.035 176.000 -0.008 0.000 0.975 251 Q CA 0.982 56.764 55.803 -0.036 0.000 0.866 251 Q CB -0.093 28.603 28.738 -0.070 0.000 0.915 251 Q HN 0.508 nan 8.270 nan 0.000 0.440 252 R N -0.092 120.427 120.500 0.030 0.000 2.275 252 R HA 0.107 4.452 4.340 0.009 0.000 0.199 252 R C 0.719 177.050 176.300 0.051 0.000 0.989 252 R CA 0.519 56.654 56.100 0.059 0.000 1.016 252 R CB 0.283 30.658 30.300 0.125 0.000 0.918 252 R HN 0.111 nan 8.270 nan 0.000 0.473 253 G N -0.664 108.161 108.800 0.042 0.000 2.537 253 G HA2 0.564 4.530 3.960 0.009 0.000 0.323 253 G HA3 0.564 4.530 3.960 0.009 0.000 0.323 253 G C -0.392 174.523 174.900 0.025 0.000 1.207 253 G CA 0.094 45.216 45.100 0.036 0.000 0.976 253 G HN 0.304 nan 8.290 nan 0.000 0.487 254 G N -1.326 107.490 108.800 0.027 0.000 2.479 254 G HA2 0.342 4.308 3.960 0.009 0.000 0.686 254 G HA3 0.342 4.308 3.960 0.009 0.000 0.686 254 G C -0.020 174.897 174.900 0.028 0.000 1.295 254 G CA 0.122 45.235 45.100 0.022 0.000 0.922 254 G HN 1.733 nan 8.290 nan 0.000 0.582 255 S N 1.650 117.364 115.700 0.023 0.000 2.510 255 S HA 0.572 5.048 4.470 0.009 0.000 0.279 255 S C -1.444 173.175 174.600 0.031 0.000 1.284 255 S CA -0.377 57.839 58.200 0.026 0.000 1.059 255 S CB 0.568 63.779 63.200 0.018 0.000 0.901 255 S HN 0.649 nan 8.310 nan 0.000 0.491 256 P HA 0.071 nan 4.420 nan 0.000 0.265 256 P C 0.291 177.620 177.300 0.049 0.000 1.193 256 P CA -0.352 62.782 63.100 0.055 0.000 0.765 256 P CB 0.229 31.969 31.700 0.067 0.000 0.823 257 V N 1.629 121.579 119.914 0.060 0.000 3.376 257 V HA 0.120 4.245 4.120 0.009 0.000 0.303 257 V C -1.528 174.598 176.094 0.053 0.000 1.100 257 V CA -1.238 61.091 62.300 0.049 0.000 1.126 257 V CB -0.779 31.075 31.823 0.053 0.000 1.085 257 V HN 0.328 nan 8.190 nan 0.000 0.480 258 P HA -0.129 nan 4.420 nan 0.000 0.215 258 P C 1.573 178.879 177.300 0.011 0.000 1.157 258 P CA 1.754 64.858 63.100 0.007 0.000 0.868 258 P CB -0.157 31.535 31.700 -0.013 0.000 0.788 259 Y N 0.921 121.152 120.300 -0.116 0.000 2.114 259 Y HA -0.283 4.272 4.550 0.009 0.000 0.282 259 Y C 1.993 177.878 175.900 -0.026 0.000 1.165 259 Y CA 1.846 59.854 58.100 -0.154 0.000 1.148 259 Y CB -0.661 37.547 38.460 -0.420 0.000 0.972 259 Y HN -0.083 nan 8.280 nan 0.000 0.504 260 D N -0.452 120.102 120.400 0.256 0.000 2.117 260 D HA -0.146 4.499 4.640 0.009 0.000 0.198 260 D C 2.220 178.581 176.300 0.101 0.000 0.982 260 D CA 1.349 55.481 54.000 0.220 0.000 0.828 260 D CB -0.249 40.677 40.800 0.210 0.000 0.967 260 D HN 0.460 nan 8.370 nan 0.000 0.464 261 R N 0.365 120.900 120.500 0.058 0.000 2.081 261 R HA -0.051 4.295 4.340 0.009 0.000 0.235 261 R C 2.572 178.869 176.300 -0.006 0.000 1.131 261 R CA 0.787 56.903 56.100 0.027 0.000 0.960 261 R CB -0.289 30.020 30.300 0.014 0.000 0.856 261 R HN 0.260 nan 8.270 nan 0.000 0.436 262 I N 0.626 121.162 120.570 -0.057 0.000 2.163 262 I HA -0.252 3.923 4.170 0.009 0.000 0.240 262 I C 2.404 178.455 176.117 -0.111 0.000 1.081 262 I CA 0.752 61.987 61.300 -0.108 0.000 1.353 262 I CB -0.328 37.559 38.000 -0.188 0.000 1.054 262 I HN 0.098 nan 8.210 nan 0.000 0.407 263 L N 1.537 122.673 121.223 -0.146 0.000 1.989 263 L HA -0.207 4.138 4.340 0.009 0.000 0.211 263 L C 2.576 179.462 176.870 0.026 0.000 1.071 263 L CA 2.328 57.128 54.840 -0.067 0.000 0.749 263 L CB -0.839 41.247 42.059 0.044 0.000 0.890 263 L HN 0.211 nan 8.230 nan 0.000 0.431 264 A N -1.756 121.098 122.820 0.057 0.000 1.933 264 A HA -0.166 4.159 4.320 0.009 0.000 0.218 264 A C 2.360 179.977 177.584 0.054 0.000 1.175 264 A CA 1.927 54.008 52.037 0.074 0.000 0.628 264 A CB -0.845 18.206 19.000 0.085 0.000 0.814 264 A HN 0.560 nan 8.150 nan 0.000 0.444 265 S N -0.421 115.297 115.700 0.029 0.000 2.355 265 S HA -0.127 4.349 4.470 0.009 0.000 0.222 265 S C 2.096 176.714 174.600 0.029 0.000 1.031 265 S CA 1.363 59.578 58.200 0.025 0.000 0.993 265 S CB -0.292 62.913 63.200 0.007 0.000 0.859 265 S HN 0.626 nan 8.310 nan 0.000 0.453 266 R N 0.872 121.377 120.500 0.008 0.000 2.073 266 R HA 0.050 4.396 4.340 0.009 0.000 0.234 266 R C 2.447 178.779 176.300 0.053 0.000 1.134 266 R CA 1.514 57.618 56.100 0.005 0.000 0.952 266 R CB -0.378 29.893 30.300 -0.048 0.000 0.850 266 R HN 0.384 nan 8.270 nan 0.000 0.433 267 M N -0.325 119.315 119.600 0.066 0.000 2.213 267 M HA -0.064 4.421 4.480 0.009 0.000 0.263 267 M C 2.303 178.690 176.300 0.146 0.000 1.062 267 M CA 1.590 56.967 55.300 0.129 0.000 1.105 267 M CB -0.313 32.360 32.600 0.123 0.000 1.385 267 M HN 0.373 nan 8.290 nan 0.000 0.417 268 G N 0.112 108.974 108.800 0.103 0.000 2.404 268 G HA2 -0.080 3.885 3.960 0.009 0.000 0.215 268 G HA3 -0.080 3.885 3.960 0.009 0.000 0.215 268 G C 1.651 176.599 174.900 0.081 0.000 1.174 268 G CA 0.867 46.016 45.100 0.083 0.000 0.780 268 G HN 0.515 nan 8.290 nan 0.000 0.537 269 A N -0.105 122.770 122.820 0.091 0.000 1.898 269 A HA -0.021 4.304 4.320 0.009 0.000 0.216 269 A C 2.239 179.894 177.584 0.117 0.000 1.181 269 A CA 1.648 53.737 52.037 0.087 0.000 0.620 269 A CB -0.709 18.339 19.000 0.080 0.000 0.819 269 A HN 0.428 nan 8.150 nan 0.000 0.442 270 Y N 0.735 121.038 120.300 0.006 0.000 2.333 270 Y HA -0.056 4.499 4.550 0.010 0.000 0.290 270 Y C 2.530 178.420 175.900 -0.017 0.000 1.144 270 Y CA 0.767 58.866 58.100 -0.001 0.000 1.228 270 Y CB -0.400 38.062 38.460 0.003 0.000 0.985 270 Y HN 0.310 nan 8.280 nan 0.000 0.542 271 A N -0.125 122.684 122.820 -0.018 0.000 1.969 271 A HA -0.101 4.225 4.320 0.009 0.000 0.218 271 A C 2.090 179.615 177.584 -0.100 0.000 1.169 271 A CA 1.543 53.523 52.037 -0.095 0.000 0.635 271 A CB -0.736 18.260 19.000 -0.008 0.000 0.810 271 A HN 0.421 nan 8.150 nan 0.000 0.445 272 I N 0.573 121.115 120.570 -0.047 0.000 2.252 272 I HA -0.169 4.006 4.170 0.009 0.000 0.245 272 I C 1.762 177.842 176.117 -0.062 0.000 1.102 272 I CA 1.368 62.648 61.300 -0.033 0.000 1.385 272 I CB -1.492 36.507 38.000 -0.001 0.000 1.064 272 I HN 0.258 nan 8.210 nan 0.000 0.414 273 D N 1.088 121.434 120.400 -0.091 0.000 2.092 273 D HA -0.158 4.488 4.640 0.009 0.000 0.193 273 D C 2.456 178.677 176.300 -0.132 0.000 0.994 273 D CA 1.152 55.091 54.000 -0.102 0.000 0.828 273 D CB -0.357 40.392 40.800 -0.086 0.000 0.963 273 D HN 0.260 nan 8.370 nan 0.000 0.450 274 L N 0.264 121.337 121.223 -0.249 0.000 2.042 274 L HA -0.165 4.180 4.340 0.009 0.000 0.210 274 L C 2.657 179.514 176.870 -0.023 0.000 1.076 274 L CA 0.779 55.527 54.840 -0.153 0.000 0.749 274 L CB -0.537 41.259 42.059 -0.438 0.000 0.893 274 L HN 0.071 nan 8.230 nan 0.000 0.432 275 L N -0.461 120.727 121.223 -0.059 0.000 2.046 275 L HA -0.224 4.122 4.340 0.009 0.000 0.208 275 L C 2.606 179.454 176.870 -0.036 0.000 1.077 275 L CA 1.136 55.960 54.840 -0.027 0.000 0.747 275 L CB -0.381 41.666 42.059 -0.019 0.000 0.896 275 L HN 0.296 nan 8.230 nan 0.000 0.432 276 L N -0.286 120.911 121.223 -0.043 0.000 2.046 276 L HA -0.176 4.169 4.340 0.009 0.000 0.208 276 L C 2.548 179.375 176.870 -0.072 0.000 1.077 276 L CA 1.172 55.985 54.840 -0.046 0.000 0.747 276 L CB -0.590 41.448 42.059 -0.035 0.000 0.896 276 L HN 0.243 nan 8.230 nan 0.000 0.432 277 A N -0.510 122.251 122.820 -0.099 0.000 2.239 277 A HA 0.203 4.528 4.320 0.009 0.000 0.209 277 A C 1.670 179.082 177.584 -0.288 0.000 1.171 277 A CA 0.811 52.737 52.037 -0.185 0.000 0.768 277 A CB -0.629 18.240 19.000 -0.219 0.000 0.790 277 A HN 0.589 nan 8.150 nan 0.000 0.478 278 G N -2.343 106.341 108.800 -0.193 0.000 2.143 278 G HA2 -0.308 3.657 3.960 0.009 0.000 0.249 278 G HA3 -0.308 3.657 3.960 0.009 0.000 0.249 278 G C 0.108 174.920 174.900 -0.146 0.000 0.981 278 G CA 0.276 45.279 45.100 -0.161 0.000 0.665 278 G HN 0.510 nan 8.290 nan 0.000 0.528 279 Y N 0.179 120.424 120.300 -0.091 0.000 2.335 279 Y HA 0.404 4.959 4.550 0.008 0.000 0.348 279 Y C 1.331 177.187 175.900 -0.074 0.000 1.280 279 Y CA 0.855 58.898 58.100 -0.094 0.000 1.504 279 Y CB 1.052 39.407 38.460 -0.175 0.000 1.366 279 Y HN 0.494 nan 8.280 nan 0.000 0.621 280 G N -1.452 107.443 108.800 0.157 0.000 2.667 280 G HA2 0.419 4.385 3.960 0.009 0.000 0.294 280 G HA3 0.419 4.385 3.960 0.009 0.000 0.294 280 G C -0.100 174.838 174.900 0.063 0.000 1.467 280 G CA -0.228 44.917 45.100 0.075 0.000 0.852 280 G HN 1.116 nan 8.290 nan 0.000 0.521 281 G N 0.198 109.021 108.800 0.039 0.000 2.198 281 G HA2 -0.204 3.761 3.960 0.009 0.000 0.260 281 G HA3 -0.204 3.761 3.960 0.009 0.000 0.260 281 G C 0.371 175.265 174.900 -0.010 0.000 1.025 281 G CA 0.656 45.770 45.100 0.023 0.000 0.769 281 G HN 0.671 nan 8.290 nan 0.000 0.507 282 R N -0.573 119.899 120.500 -0.047 0.000 2.668 282 R HA 0.731 5.076 4.340 0.009 0.000 0.279 282 R C 0.451 176.661 176.300 -0.149 0.000 0.976 282 R CA -0.267 55.782 56.100 -0.084 0.000 0.978 282 R CB 1.086 31.286 30.300 -0.168 0.000 1.133 282 R HN 0.840 nan 8.270 nan 0.000 0.484 283 C N -0.398 118.817 119.300 -0.141 0.000 2.441 283 C HA 0.706 5.172 4.460 0.009 0.000 0.318 283 C C 0.285 175.233 174.990 -0.069 0.000 1.222 283 C CA -0.848 58.033 59.018 -0.228 0.000 1.474 283 C CB 0.866 28.315 27.740 -0.484 0.000 2.125 283 C HN 0.501 nan 8.230 nan 0.000 0.479 284 V N 3.520 123.433 119.914 -0.001 0.000 2.904 284 V HA 0.900 5.025 4.120 0.009 0.000 0.305 284 V C 1.030 177.183 176.094 0.097 0.000 1.067 284 V CA 0.995 63.348 62.300 0.089 0.000 1.044 284 V CB 1.389 33.316 31.823 0.173 0.000 1.050 284 V HN 1.428 nan 8.190 nan 0.000 0.475 285 G N 1.477 110.313 108.800 0.059 0.000 2.623 285 G HA2 0.602 4.567 3.960 0.009 0.000 0.290 285 G HA3 0.602 4.567 3.960 0.009 0.000 0.290 285 G C -1.837 173.080 174.900 0.028 0.000 1.437 285 G CA -0.515 44.626 45.100 0.069 0.000 0.798 285 G HN 0.673 nan 8.290 nan 0.000 0.488 286 I N 0.336 120.944 120.570 0.063 0.000 2.418 286 I HA 0.535 4.711 4.170 0.009 0.000 0.287 286 I C -1.100 175.048 176.117 0.052 0.000 1.008 286 I CA -0.646 60.685 61.300 0.053 0.000 1.104 286 I CB 1.672 39.746 38.000 0.125 0.000 1.264 286 I HN 0.506 nan 8.210 nan 0.000 0.438 287 Q N 5.697 125.514 119.800 0.029 0.000 2.304 287 Q HA 0.357 4.702 4.340 0.009 0.000 0.270 287 Q C -0.478 175.537 176.000 0.025 0.000 1.035 287 Q CA -0.713 55.106 55.803 0.026 0.000 0.781 287 Q CB 1.866 30.631 28.738 0.044 0.000 1.261 287 Q HN 0.751 nan 8.270 nan 0.000 0.444 288 N N 2.841 121.559 118.700 0.031 0.000 2.698 288 N HA -0.254 4.491 4.740 0.009 0.000 0.258 288 N C -0.696 174.842 175.510 0.045 0.000 0.978 288 N CA 0.473 53.547 53.050 0.041 0.000 0.777 288 N CB -0.423 38.079 38.487 0.025 0.000 0.907 288 N HN 0.691 nan 8.380 nan 0.000 0.543 289 E N -2.877 117.365 120.200 0.069 0.000 3.673 289 E HA -0.242 4.114 4.350 0.009 0.000 0.309 289 E C -0.328 176.271 176.600 -0.001 0.000 0.819 289 E CA 1.257 57.689 56.400 0.053 0.000 1.111 289 E CB -0.856 28.872 29.700 0.047 0.000 1.561 289 E HN 0.686 nan 8.360 nan 0.000 0.450 290 Q N -0.207 119.584 119.800 -0.015 0.000 2.282 290 Q HA 0.561 4.906 4.340 0.009 0.000 0.260 290 Q C -0.156 175.777 176.000 -0.112 0.000 0.964 290 Q CA -0.452 55.314 55.803 -0.062 0.000 0.880 290 Q CB 1.255 29.969 28.738 -0.039 0.000 1.286 290 Q HN 0.145 nan 8.270 nan 0.000 0.445 291 L N 3.382 124.465 121.223 -0.233 0.000 2.367 291 L HA 0.499 4.844 4.340 0.009 0.000 0.275 291 L C -0.026 176.666 176.870 -0.298 0.000 1.129 291 L CA -0.638 53.962 54.840 -0.399 0.000 0.839 291 L CB 0.438 41.959 42.059 -0.897 0.000 1.133 291 L HN 0.474 nan 8.230 nan 0.000 0.453 292 V N 0.418 120.239 119.914 -0.155 0.000 3.141 292 V HA 0.742 4.867 4.120 0.009 0.000 0.312 292 V C -1.107 174.938 176.094 -0.081 0.000 1.157 292 V CA -0.731 61.508 62.300 -0.101 0.000 1.041 292 V CB 2.028 33.775 31.823 -0.126 0.000 1.071 292 V HN 0.923 nan 8.190 nan 0.000 0.441 293 H N -0.211 118.686 119.070 -0.288 0.000 2.894 293 H HA 0.865 5.427 4.556 0.010 0.000 0.367 293 H C -1.246 173.794 175.328 -0.481 0.000 1.144 293 H CA -0.700 55.126 56.048 -0.371 0.000 1.180 293 H CB 1.687 31.301 29.762 -0.247 0.000 1.758 293 H HN 0.869 nan 8.280 nan 0.000 0.541 294 H N 1.009 120.081 119.070 0.003 0.000 2.834 294 H HA 0.261 4.823 4.556 0.009 0.000 0.369 294 H C -0.908 174.415 175.328 -0.009 0.000 1.174 294 H CA -1.132 54.898 56.048 -0.031 0.000 1.165 294 H CB 1.816 31.573 29.762 -0.010 0.000 1.820 294 H HN 0.830 nan 8.280 nan 0.000 0.558 295 D N 0.501 120.988 120.400 0.145 0.000 2.343 295 D HA 0.103 4.748 4.640 0.009 0.000 0.255 295 D C 1.437 177.774 176.300 0.063 0.000 1.187 295 D CA -0.122 53.923 54.000 0.075 0.000 0.875 295 D CB 0.569 41.406 40.800 0.062 0.000 1.136 295 D HN 0.418 nan 8.370 nan 0.000 0.469 296 I N 3.795 124.377 120.570 0.021 0.000 2.143 296 I HA -0.392 3.783 4.170 0.009 0.000 0.245 296 I C 1.931 178.082 176.117 0.057 0.000 1.068 296 I CA 1.207 62.509 61.300 0.002 0.000 1.326 296 I CB -0.235 37.746 38.000 -0.031 0.000 1.028 296 I HN 0.665 nan 8.210 nan 0.000 0.412 297 I N 0.173 120.773 120.570 0.051 0.000 2.236 297 I HA -0.351 3.825 4.170 0.009 0.000 0.249 297 I C 1.952 178.096 176.117 0.045 0.000 1.102 297 I CA 1.459 62.787 61.300 0.048 0.000 1.365 297 I CB -0.721 37.300 38.000 0.035 0.000 1.051 297 I HN 0.249 nan 8.210 nan 0.000 0.420 298 D N 0.890 121.314 120.400 0.041 0.000 2.219 298 D HA -0.078 4.568 4.640 0.009 0.000 0.205 298 D C 2.190 178.513 176.300 0.039 0.000 0.970 298 D CA 1.439 55.450 54.000 0.018 0.000 0.851 298 D CB 0.059 40.851 40.800 -0.013 0.000 0.943 298 D HN 0.420 nan 8.370 nan 0.000 0.488 299 A N 0.196 123.075 122.820 0.099 0.000 1.943 299 A HA 0.063 4.389 4.320 0.009 0.000 0.213 299 A C 1.279 178.951 177.584 0.148 0.000 1.181 299 A CA 0.046 52.181 52.037 0.163 0.000 0.653 299 A CB 0.098 19.284 19.000 0.310 0.000 0.833 299 A HN 0.030 nan 8.150 nan 0.000 0.451 300 I N 0.000 120.654 120.570 0.140 0.000 2.984 300 I HA 0.000 4.175 4.170 0.009 0.000 0.288 300 I CA 0.000 61.364 61.300 0.108 0.000 1.566 300 I CB 0.000 38.062 38.000 0.103 0.000 1.214 300 I HN 0.000 nan 8.210 nan 0.000 0.494