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 2e5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIYIIGSGIA GLSAGVALRR AGKKVTLISK RIDGGSTPIA KGGVAASVGS DATA SEQUENCE DDSPELHAQD TIRVGDGLCD VKTVNYVTSE AKNVIETFES WGFEFEEDLR DATA SEQUENCE LEGGHTKRRV LHRTDETGRE IFNFLLKLAR EEGIPIIEDR LVEIRVKDGK DATA SEQUENCE VTGFVTEKRG LVEDVDKLVL ATGGYSYLYE YSSTQSTNIG DGMAIAFKAG DATA SEQUENCE TILADMEFVQ FHPTVTSLDG EVFLLTETLR GEGAQIINEN GERFLFNYDK DATA SEQUENCE RGELAPRDIL SRAIYIEMLK GHKVFIDLSK IEDFERKFPV VAKYLARHGH DATA SEQUENCE NYKVKIPIFP AAHFVDGGIR VNIRGESNIV NLYAIGEVSD SGLHGANRLA DATA SEQUENCE SNSLLEGLVF GINLPRYVDS SWEGISTDDG IVHSVRISGN KTLSLKEIRR DATA SEQUENCE INWENVGIIR NEEKLVKAIN TYSSSTQNEA IISYLTALAA EIRKESRGNH DATA SEQUENCE FREDYPYKDP NWEKRIYFKL VV 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 0.000 176.210 176.300 -0.151 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.444 32.600 -0.260 0.000 1.302 2 I N 5.029 125.495 120.570 -0.172 0.000 2.331 2 I HA 0.353 4.527 4.170 0.007 0.000 0.292 2 I C -1.251 174.760 176.117 -0.177 0.000 0.998 2 I CA -0.625 60.641 61.300 -0.057 0.000 1.267 2 I CB 0.975 38.983 38.000 0.013 0.000 1.386 2 I HN 0.632 nan 8.210 nan 0.000 0.476 3 Y N 6.426 126.805 120.300 0.131 0.000 2.341 3 Y HA 0.555 5.109 4.550 0.007 0.000 0.337 3 Y C 0.070 175.980 175.900 0.016 0.000 1.014 3 Y CA -0.554 57.602 58.100 0.094 0.000 1.111 3 Y CB 1.555 40.110 38.460 0.158 0.000 1.194 3 Y HN 0.323 nan 8.280 nan 0.000 0.462 4 I N 5.071 125.731 120.570 0.151 0.000 2.406 4 I HA 0.329 4.504 4.170 0.007 0.000 0.290 4 I C -0.999 175.144 176.117 0.044 0.000 0.999 4 I CA -0.780 60.569 61.300 0.081 0.000 1.124 4 I CB 1.441 39.483 38.000 0.070 0.000 1.289 4 I HN 0.378 nan 8.210 nan 0.000 0.441 5 I N 5.382 125.951 120.570 -0.003 0.000 2.306 5 I HA 0.612 4.786 4.170 0.007 0.000 0.288 5 I C 0.528 176.654 176.117 0.014 0.000 1.036 5 I CA -0.286 60.996 61.300 -0.029 0.000 1.221 5 I CB 0.192 38.129 38.000 -0.105 0.000 1.385 5 I HN 0.815 nan 8.210 nan 0.000 0.472 6 G N 4.227 113.047 108.800 0.034 0.000 2.931 6 G HA2 -0.004 3.961 3.960 0.007 0.000 0.675 6 G HA3 -0.004 3.961 3.960 0.007 0.000 0.675 6 G C -0.297 174.649 174.900 0.076 0.000 1.339 6 G CA -0.414 44.715 45.100 0.048 0.000 0.866 6 G HN 0.699 nan 8.290 nan 0.000 0.616 7 S N 0.803 116.564 115.700 0.102 0.000 2.484 7 S HA 0.651 5.126 4.470 0.007 0.000 0.242 7 S C 1.091 175.827 174.600 0.227 0.000 1.158 7 S CA 0.499 58.795 58.200 0.161 0.000 1.162 7 S CB 0.892 64.210 63.200 0.196 0.000 0.850 7 S HN 1.708 nan 8.310 nan 0.000 0.477 8 G N 0.889 109.778 108.800 0.148 0.000 2.606 8 G HA2 0.548 4.513 3.960 0.007 0.000 0.262 8 G HA3 0.548 4.513 3.960 0.007 0.000 0.262 8 G C 0.679 175.674 174.900 0.158 0.000 1.394 8 G CA -0.852 44.332 45.100 0.139 0.000 1.044 8 G HN 0.359 nan 8.290 nan 0.000 0.553 9 I N -0.163 120.479 120.570 0.120 0.000 2.286 9 I HA -0.150 4.024 4.170 0.007 0.000 0.248 9 I C 2.779 178.940 176.117 0.073 0.000 1.115 9 I CA 1.805 63.158 61.300 0.088 0.000 1.392 9 I CB -0.025 37.994 38.000 0.032 0.000 1.065 9 I HN 0.438 nan 8.210 nan 0.000 0.418 10 A N 0.540 123.406 122.820 0.078 0.000 1.841 10 A HA -0.079 4.245 4.320 0.007 0.000 0.214 10 A C 2.375 180.017 177.584 0.097 0.000 1.195 10 A CA 1.567 53.657 52.037 0.088 0.000 0.611 10 A CB -1.622 17.428 19.000 0.084 0.000 0.835 10 A HN 0.482 nan 8.150 nan 0.000 0.443 11 G N -0.062 108.793 108.800 0.092 0.000 2.446 11 G HA2 -0.214 3.750 3.960 0.007 0.000 0.217 11 G HA3 -0.214 3.750 3.960 0.007 0.000 0.217 11 G C 1.580 176.534 174.900 0.089 0.000 1.168 11 G CA 1.192 46.345 45.100 0.088 0.000 0.771 11 G HN 0.417 nan 8.290 nan 0.000 0.551 12 L N 1.358 122.642 121.223 0.102 0.000 2.056 12 L HA -0.101 4.244 4.340 0.007 0.000 0.207 12 L C 3.372 180.313 176.870 0.118 0.000 1.078 12 L CA 1.567 56.460 54.840 0.089 0.000 0.749 12 L CB -0.560 41.554 42.059 0.093 0.000 0.901 12 L HN 0.451 nan 8.230 nan 0.000 0.433 13 S N 0.216 116.014 115.700 0.162 0.000 2.368 13 S HA -0.157 4.317 4.470 0.007 0.000 0.225 13 S C 2.192 176.942 174.600 0.251 0.000 1.030 13 S CA 0.828 59.191 58.200 0.272 0.000 0.999 13 S CB -0.498 62.798 63.200 0.160 0.000 0.844 13 S HN 0.344 nan 8.310 nan 0.000 0.459 14 A N 2.197 125.109 122.820 0.152 0.000 1.877 14 A HA 0.195 4.519 4.320 0.007 0.000 0.216 14 A C 2.430 180.062 177.584 0.081 0.000 1.186 14 A CA 1.695 53.799 52.037 0.112 0.000 0.620 14 A CB -1.865 17.181 19.000 0.077 0.000 0.822 14 A HN 0.656 nan 8.150 nan 0.000 0.443 15 G N -0.382 108.453 108.800 0.059 0.000 2.480 15 G HA2 -0.179 3.785 3.960 0.007 0.000 0.216 15 G HA3 -0.179 3.785 3.960 0.007 0.000 0.216 15 G C 1.546 176.428 174.900 -0.030 0.000 1.200 15 G CA 1.490 46.597 45.100 0.012 0.000 0.782 15 G HN 0.341 nan 8.290 nan 0.000 0.554 16 V N 1.760 121.638 119.914 -0.059 0.000 2.287 16 V HA -0.193 3.931 4.120 0.007 0.000 0.248 16 V C 3.369 179.330 176.094 -0.222 0.000 1.053 16 V CA 2.250 64.409 62.300 -0.235 0.000 1.027 16 V CB -1.088 30.470 31.823 -0.441 0.000 0.646 16 V HN 0.514 nan 8.190 nan 0.000 0.447 17 A N -0.392 122.446 122.820 0.029 0.000 1.883 17 A HA -0.180 4.144 4.320 0.007 0.000 0.217 17 A C 2.241 179.864 177.584 0.065 0.000 1.186 17 A CA 1.998 54.150 52.037 0.193 0.000 0.624 17 A CB -0.572 18.649 19.000 0.369 0.000 0.822 17 A HN 0.502 nan 8.150 nan 0.000 0.444 18 L N -1.431 119.811 121.223 0.031 0.000 2.056 18 L HA -0.157 4.187 4.340 0.007 0.000 0.207 18 L C 2.782 179.638 176.870 -0.023 0.000 1.078 18 L CA 1.551 56.393 54.840 0.004 0.000 0.749 18 L CB -0.395 41.662 42.059 -0.002 0.000 0.901 18 L HN 0.357 nan 8.230 nan 0.000 0.433 19 R N 0.855 121.323 120.500 -0.053 0.000 2.081 19 R HA -0.139 4.205 4.340 0.007 0.000 0.235 19 R C 2.256 178.506 176.300 -0.083 0.000 1.131 19 R CA 1.604 57.659 56.100 -0.075 0.000 0.960 19 R CB -0.326 29.910 30.300 -0.106 0.000 0.856 19 R HN 0.202 nan 8.270 nan 0.000 0.436 20 R N -0.531 119.903 120.500 -0.110 0.000 2.189 20 R HA 0.058 4.402 4.340 0.007 0.000 0.223 20 R C 1.519 177.799 176.300 -0.033 0.000 1.092 20 R CA 1.008 57.048 56.100 -0.100 0.000 0.989 20 R CB -0.105 30.099 30.300 -0.160 0.000 0.876 20 R HN 0.214 nan 8.270 nan 0.000 0.457 21 A N 0.074 122.886 122.820 -0.013 0.000 2.302 21 A HA 0.290 4.614 4.320 0.007 0.000 0.219 21 A C 1.336 178.918 177.584 -0.003 0.000 1.243 21 A CA 0.588 52.627 52.037 0.004 0.000 0.856 21 A CB -0.043 18.966 19.000 0.015 0.000 0.893 21 A HN 0.410 nan 8.150 nan 0.000 0.491 22 G N -0.691 108.099 108.800 -0.016 0.000 2.176 22 G HA2 -0.219 3.745 3.960 0.007 0.000 0.253 22 G HA3 -0.219 3.745 3.960 0.007 0.000 0.253 22 G C 0.202 175.094 174.900 -0.013 0.000 0.979 22 G CA 0.302 45.393 45.100 -0.014 0.000 0.641 22 G HN 0.406 nan 8.290 nan 0.000 0.530 23 K N 0.984 121.376 120.400 -0.013 0.000 2.218 23 K HA 0.378 4.702 4.320 0.007 0.000 0.276 23 K C 0.528 177.109 176.600 -0.032 0.000 1.022 23 K CA -0.328 55.951 56.287 -0.013 0.000 0.946 23 K CB 1.032 33.532 32.500 -0.002 0.000 1.000 23 K HN 0.281 nan 8.250 nan 0.000 0.468 24 K N 1.654 122.031 120.400 -0.038 0.000 2.276 24 K HA 0.281 4.606 4.320 0.007 0.000 0.283 24 K C -0.330 176.216 176.600 -0.090 0.000 1.044 24 K CA -0.412 55.839 56.287 -0.060 0.000 0.944 24 K CB 0.890 33.354 32.500 -0.059 0.000 1.012 24 K HN 0.213 nan 8.250 nan 0.000 0.472 25 V N 1.820 121.676 119.914 -0.096 0.000 2.876 25 V HA 0.381 4.505 4.120 0.007 0.000 0.312 25 V C -0.442 175.582 176.094 -0.116 0.000 1.085 25 V CA -0.900 61.333 62.300 -0.112 0.000 0.945 25 V CB 2.326 34.111 31.823 -0.063 0.000 1.017 25 V HN 0.753 nan 8.190 nan 0.000 0.428 26 T N 4.278 118.747 114.554 -0.141 0.000 2.879 26 T HA 0.601 4.955 4.350 0.007 0.000 0.290 26 T C -0.938 173.811 174.700 0.081 0.000 0.993 26 T CA -0.267 61.812 62.100 -0.034 0.000 0.975 26 T CB 1.537 70.382 68.868 -0.039 0.000 0.981 26 T HN 0.558 nan 8.240 nan 0.000 0.439 27 L N 4.598 125.874 121.223 0.088 0.000 2.307 27 L HA 0.724 5.068 4.340 0.007 0.000 0.284 27 L C -1.287 175.654 176.870 0.118 0.000 1.023 27 L CA -0.760 54.138 54.840 0.097 0.000 0.810 27 L CB 0.701 42.795 42.059 0.057 0.000 1.231 27 L HN 0.635 nan 8.230 nan 0.000 0.423 28 I N 3.900 124.538 120.570 0.114 0.000 2.466 28 I HA 0.448 4.623 4.170 0.007 0.000 0.289 28 I C -0.617 175.537 176.117 0.061 0.000 1.026 28 I CA -0.305 61.054 61.300 0.099 0.000 1.078 28 I CB 2.067 40.134 38.000 0.112 0.000 1.249 28 I HN 0.513 nan 8.210 nan 0.000 0.429 29 S N 4.411 120.148 115.700 0.063 0.000 2.546 29 S HA 0.275 4.749 4.470 0.007 0.000 0.272 29 S C 0.509 175.136 174.600 0.046 0.000 1.140 29 S CA -0.860 57.371 58.200 0.052 0.000 0.920 29 S CB 1.495 64.737 63.200 0.069 0.000 1.083 29 S HN 0.796 nan 8.310 nan 0.000 0.476 30 K N 2.903 123.321 120.400 0.031 0.000 2.362 30 K HA 0.077 4.401 4.320 0.007 0.000 0.200 30 K C 0.694 177.307 176.600 0.021 0.000 1.046 30 K CA 0.560 56.861 56.287 0.023 0.000 0.952 30 K CB 0.112 32.618 32.500 0.011 0.000 0.753 30 K HN 0.445 nan 8.250 nan 0.000 0.466 31 R N 0.911 121.426 120.500 0.026 0.000 2.659 31 R HA 0.111 4.456 4.340 0.007 0.000 0.290 31 R C 0.510 176.843 176.300 0.055 0.000 1.253 31 R CA -0.485 55.632 56.100 0.028 0.000 1.010 31 R CB 0.833 31.131 30.300 -0.004 0.000 1.236 31 R HN -0.036 nan 8.270 nan 0.000 0.413 32 I N 2.354 122.982 120.570 0.096 0.000 2.145 32 I HA -0.281 3.894 4.170 0.007 0.000 0.244 32 I C 1.507 177.778 176.117 0.257 0.000 1.075 32 I CA 1.695 63.101 61.300 0.178 0.000 1.332 32 I CB -0.712 37.396 38.000 0.180 0.000 1.033 32 I HN 0.677 nan 8.210 nan 0.000 0.410 33 D N 0.222 120.715 120.400 0.155 0.000 2.358 33 D HA 0.129 4.773 4.640 0.007 0.000 0.224 33 D C 1.023 177.201 176.300 -0.205 0.000 1.123 33 D CA -0.000 53.956 54.000 -0.073 0.000 0.833 33 D CB -0.400 40.426 40.800 0.044 0.000 0.946 33 D HN 0.211 nan 8.370 nan 0.000 0.505 34 G N -0.556 108.180 108.800 -0.107 0.000 2.494 34 G HA2 0.509 4.474 3.960 0.007 0.000 0.270 34 G HA3 0.509 4.474 3.960 0.007 0.000 0.270 34 G C 0.611 175.429 174.900 -0.137 0.000 1.423 34 G CA 0.165 45.198 45.100 -0.111 0.000 1.055 34 G HN 0.659 nan 8.290 nan 0.000 0.536 35 G N -1.952 106.786 108.800 -0.102 0.000 2.760 35 G HA2 -0.017 3.947 3.960 0.007 0.000 0.246 35 G HA3 -0.017 3.947 3.960 0.007 0.000 0.246 35 G C 0.857 175.705 174.900 -0.087 0.000 1.359 35 G CA 0.397 45.447 45.100 -0.083 0.000 0.861 35 G HN 1.262 nan 8.290 nan 0.000 0.541 36 S N -0.739 114.923 115.700 -0.063 0.000 2.503 36 S HA 0.090 4.564 4.470 0.007 0.000 0.217 36 S C 2.437 177.003 174.600 -0.055 0.000 0.999 36 S CA 1.521 59.690 58.200 -0.052 0.000 0.914 36 S CB 0.022 63.195 63.200 -0.044 0.000 0.782 36 S HN 0.850 nan 8.310 nan 0.000 0.520 37 T N 3.457 117.974 114.554 -0.061 0.000 2.652 37 T HA -0.069 4.285 4.350 0.007 0.000 0.267 37 T C -0.783 173.873 174.700 -0.073 0.000 1.039 37 T CA 1.454 63.530 62.100 -0.040 0.000 1.153 37 T CB -1.427 67.443 68.868 0.004 0.000 0.863 37 T HN 0.311 nan 8.240 nan 0.000 0.428 38 P HA 0.006 nan 4.420 nan 0.000 0.221 38 P C 1.333 178.585 177.300 -0.080 0.000 1.145 38 P CA 0.864 63.802 63.100 -0.270 0.000 0.795 38 P CB -0.372 30.962 31.700 -0.611 0.000 0.775 39 I N -5.917 114.621 120.570 -0.053 0.000 3.956 39 I HA 0.384 4.558 4.170 0.007 0.000 0.333 39 I C 0.599 176.731 176.117 0.025 0.000 1.302 39 I CA -0.551 60.754 61.300 0.008 0.000 1.122 39 I CB -0.241 37.768 38.000 0.014 0.000 1.013 39 I HN -0.282 nan 8.210 nan 0.000 0.405 40 A N 2.051 124.880 122.820 0.015 0.000 2.484 40 A HA 0.230 4.554 4.320 0.007 0.000 0.268 40 A C 0.725 178.329 177.584 0.033 0.000 1.114 40 A CA -0.020 52.027 52.037 0.016 0.000 0.780 40 A CB 0.002 19.006 19.000 0.007 0.000 1.061 40 A HN 0.474 nan 8.150 nan 0.000 0.505 41 K N 2.684 123.098 120.400 0.023 0.000 2.399 41 K HA 0.176 4.501 4.320 0.007 0.000 0.204 41 K C 1.155 177.783 176.600 0.047 0.000 1.023 41 K CA 0.385 56.704 56.287 0.053 0.000 1.127 41 K CB 0.854 33.393 32.500 0.065 0.000 0.856 41 K HN 0.782 nan 8.250 nan 0.000 0.514 42 G N 0.103 108.892 108.800 -0.019 0.000 3.227 42 G HA2 0.564 4.528 3.960 0.007 0.000 0.171 42 G HA3 0.564 4.528 3.960 0.007 0.000 0.171 42 G C -0.019 174.603 174.900 -0.464 0.000 1.463 42 G CA -0.095 44.966 45.100 -0.065 0.000 1.016 42 G HN 0.249 nan 8.290 nan 0.000 0.594 43 G N -2.241 106.314 108.800 -0.409 0.000 2.975 43 G HA2 0.511 4.476 3.960 0.007 0.000 0.291 43 G HA3 0.511 4.476 3.960 0.007 0.000 0.291 43 G C -1.916 172.873 174.900 -0.185 0.000 1.334 43 G CA -0.297 44.520 45.100 -0.471 0.000 0.843 43 G HN 0.776 nan 8.290 nan 0.000 0.548 44 V N 0.818 120.625 119.914 -0.178 0.000 2.448 44 V HA 0.665 4.790 4.120 0.007 0.000 0.295 44 V C 0.646 176.635 176.094 -0.174 0.000 1.025 44 V CA -0.660 61.548 62.300 -0.152 0.000 0.859 44 V CB 0.957 32.674 31.823 -0.177 0.000 0.988 44 V HN 1.130 nan 8.190 nan 0.000 0.431 45 A N 3.936 126.711 122.820 -0.075 0.000 2.388 45 A HA 0.855 5.180 4.320 0.007 0.000 0.257 45 A C 0.327 177.874 177.584 -0.061 0.000 1.095 45 A CA 0.351 52.349 52.037 -0.064 0.000 0.791 45 A CB 0.545 19.595 19.000 0.084 0.000 1.029 45 A HN 1.909 nan 8.150 nan 0.000 0.489 46 A N 1.561 124.290 122.820 -0.151 0.000 2.549 46 A HA 0.520 4.844 4.320 0.007 0.000 0.306 46 A C -0.013 177.496 177.584 -0.125 0.000 1.053 46 A CA 0.099 52.087 52.037 -0.082 0.000 0.892 46 A CB -0.028 18.913 19.000 -0.098 0.000 1.329 46 A HN 1.981 nan 8.150 nan 0.000 0.388 47 S N 1.672 117.331 115.700 -0.068 0.000 4.085 47 S HA 0.254 4.729 4.470 0.007 0.000 0.189 47 S C 0.951 175.529 174.600 -0.036 0.000 1.392 47 S CA 0.289 58.452 58.200 -0.062 0.000 0.972 47 S CB -0.872 62.332 63.200 0.007 0.000 1.482 47 S HN 1.854 nan 8.310 nan 0.000 0.446 48 V N -1.620 118.263 119.914 -0.051 0.000 3.649 48 V HA 0.438 4.562 4.120 0.007 0.000 0.275 48 V C 1.053 177.128 176.094 -0.033 0.000 1.281 48 V CA 0.043 62.322 62.300 -0.037 0.000 1.143 48 V CB -1.134 30.666 31.823 -0.040 0.000 0.892 48 V HN 0.597 nan 8.190 nan 0.000 0.441 49 G N 0.968 109.745 108.800 -0.039 0.000 2.503 49 G HA2 0.337 4.302 3.960 0.007 0.000 0.257 49 G HA3 0.337 4.302 3.960 0.007 0.000 0.257 49 G C 1.015 175.901 174.900 -0.023 0.000 1.214 49 G CA 0.407 45.488 45.100 -0.032 0.000 0.839 49 G HN 0.601 nan 8.290 nan 0.000 0.559 50 S N 0.114 115.803 115.700 -0.019 0.000 2.440 50 S HA -0.162 4.313 4.470 0.007 0.000 0.238 50 S C 1.286 175.878 174.600 -0.012 0.000 1.010 50 S CA 1.568 59.760 58.200 -0.014 0.000 0.972 50 S CB -0.047 63.145 63.200 -0.013 0.000 0.774 50 S HN 0.674 nan 8.310 nan 0.000 0.501 51 D N -0.281 120.110 120.400 -0.014 0.000 2.402 51 D HA 0.288 4.933 4.640 0.007 0.000 0.216 51 D C -0.116 176.178 176.300 -0.010 0.000 1.128 51 D CA -0.355 53.639 54.000 -0.011 0.000 0.833 51 D CB -0.159 40.634 40.800 -0.012 0.000 0.971 51 D HN 0.271 nan 8.370 nan 0.000 0.503 52 D N -0.116 120.277 120.400 -0.012 0.000 2.525 52 D HA 0.618 5.263 4.640 0.007 0.000 0.249 52 D C -0.844 175.456 176.300 -0.001 0.000 1.072 52 D CA -0.462 53.533 54.000 -0.009 0.000 1.067 52 D CB 2.010 42.795 40.800 -0.025 0.000 1.282 52 D HN 0.055 nan 8.370 nan 0.000 0.587 53 S N -0.971 114.736 115.700 0.012 0.000 2.578 53 S HA 0.402 4.876 4.470 0.007 0.000 0.272 53 S C -2.586 172.044 174.600 0.051 0.000 1.145 53 S CA -0.899 57.313 58.200 0.021 0.000 0.835 53 S CB 1.656 64.864 63.200 0.014 0.000 1.104 53 S HN 0.153 nan 8.310 nan 0.000 0.458 54 P HA -0.071 nan 4.420 nan 0.000 0.216 54 P C 1.013 178.336 177.300 0.038 0.000 1.153 54 P CA 1.516 64.648 63.100 0.052 0.000 0.858 54 P CB 0.033 31.736 31.700 0.005 0.000 0.789 55 E N -0.784 119.429 120.200 0.021 0.000 2.077 55 E HA -0.141 4.214 4.350 0.007 0.000 0.193 55 E C 1.996 178.609 176.600 0.023 0.000 0.989 55 E CA 0.854 57.261 56.400 0.011 0.000 0.800 55 E CB -1.087 28.617 29.700 0.006 0.000 0.746 55 E HN 0.177 nan 8.360 nan 0.000 0.452 56 L N 0.007 121.252 121.223 0.037 0.000 2.056 56 L HA -0.199 4.145 4.340 0.007 0.000 0.207 56 L C 2.463 179.378 176.870 0.075 0.000 1.078 56 L CA 1.555 56.418 54.840 0.038 0.000 0.749 56 L CB -0.265 41.812 42.059 0.029 0.000 0.901 56 L HN 0.371 nan 8.230 nan 0.000 0.433 57 H N -0.813 118.237 119.070 -0.034 0.000 2.387 57 H HA -0.181 4.377 4.556 0.002 0.000 0.299 57 H C 2.128 177.418 175.328 -0.063 0.000 1.090 57 H CA 1.083 57.102 56.048 -0.049 0.000 1.332 57 H CB 0.345 30.087 29.762 -0.033 0.000 1.386 57 H HN 0.455 nan 8.280 nan 0.000 0.516 58 A N 0.630 123.449 122.820 -0.003 0.000 1.898 58 A HA -0.206 4.118 4.320 0.007 0.000 0.216 58 A C 2.326 179.886 177.584 -0.041 0.000 1.181 58 A CA 1.535 53.524 52.037 -0.080 0.000 0.620 58 A CB -0.736 18.226 19.000 -0.063 0.000 0.819 58 A HN 0.610 nan 8.150 nan 0.000 0.442 59 Q N -0.379 119.414 119.800 -0.012 0.000 2.045 59 Q HA -0.264 4.080 4.340 0.007 0.000 0.206 59 Q C 1.451 177.439 176.000 -0.021 0.000 0.991 59 Q CA 2.056 57.852 55.803 -0.013 0.000 0.851 59 Q CB -0.221 28.515 28.738 -0.003 0.000 0.911 59 Q HN 0.616 nan 8.270 nan 0.000 0.418 60 D N -0.569 119.818 120.400 -0.021 0.000 2.123 60 D HA -0.136 4.508 4.640 0.007 0.000 0.196 60 D C 1.900 178.158 176.300 -0.070 0.000 0.992 60 D CA 1.789 55.756 54.000 -0.056 0.000 0.833 60 D CB -0.458 40.280 40.800 -0.104 0.000 0.954 60 D HN 0.300 nan 8.370 nan 0.000 0.455 61 T N 1.181 115.699 114.554 -0.060 0.000 2.674 61 T HA -0.086 4.269 4.350 0.007 0.000 0.265 61 T C 2.258 176.926 174.700 -0.053 0.000 1.039 61 T CA 0.659 62.720 62.100 -0.066 0.000 1.150 61 T CB -0.283 68.525 68.868 -0.100 0.000 0.864 61 T HN 0.158 nan 8.240 nan 0.000 0.427 62 I N 0.692 121.232 120.570 -0.049 0.000 2.286 62 I HA -0.181 3.994 4.170 0.007 0.000 0.248 62 I C 2.812 178.911 176.117 -0.030 0.000 1.115 62 I CA 1.161 62.438 61.300 -0.039 0.000 1.392 62 I CB -0.378 37.602 38.000 -0.032 0.000 1.065 62 I HN 0.159 nan 8.210 nan 0.000 0.418 63 R N 1.144 121.628 120.500 -0.028 0.000 2.082 63 R HA -0.175 4.169 4.340 0.007 0.000 0.234 63 R C 2.380 178.670 176.300 -0.017 0.000 1.136 63 R CA 2.466 58.555 56.100 -0.018 0.000 0.935 63 R CB -0.320 29.970 30.300 -0.018 0.000 0.842 63 R HN 0.374 nan 8.270 nan 0.000 0.430 64 V N -1.681 118.218 119.914 -0.025 0.000 2.626 64 V HA 0.061 4.185 4.120 0.007 0.000 0.252 64 V C 2.095 178.174 176.094 -0.026 0.000 1.067 64 V CA 1.768 64.057 62.300 -0.019 0.000 1.081 64 V CB -1.191 30.619 31.823 -0.023 0.000 0.686 64 V HN 0.439 nan 8.190 nan 0.000 0.468 65 G N -0.349 108.428 108.800 -0.038 0.000 2.535 65 G HA2 -0.215 3.749 3.960 0.007 0.000 0.218 65 G HA3 -0.215 3.749 3.960 0.007 0.000 0.218 65 G C 0.710 175.557 174.900 -0.089 0.000 1.122 65 G CA 0.795 45.854 45.100 -0.068 0.000 0.769 65 G HN 0.672 nan 8.290 nan 0.000 0.549 66 D N -1.189 119.186 120.400 -0.042 0.000 2.701 66 D HA -0.140 4.504 4.640 0.007 0.000 0.235 66 D C 1.571 177.862 176.300 -0.015 0.000 1.155 66 D CA 1.717 55.708 54.000 -0.015 0.000 0.649 66 D CB -1.366 39.437 40.800 0.005 0.000 1.050 66 D HN 0.978 nan 8.370 nan 0.000 0.425 67 G N -1.343 107.445 108.800 -0.019 0.000 2.176 67 G HA2 -0.306 3.658 3.960 0.007 0.000 0.253 67 G HA3 -0.306 3.658 3.960 0.007 0.000 0.253 67 G C 0.760 175.647 174.900 -0.021 0.000 0.979 67 G CA 0.344 45.441 45.100 -0.005 0.000 0.641 67 G HN 0.500 nan 8.290 nan 0.000 0.530 68 L N 0.718 121.896 121.223 -0.075 0.000 2.640 68 L HA 0.312 4.657 4.340 0.007 0.000 0.230 68 L C 1.423 178.243 176.870 -0.084 0.000 1.123 68 L CA 0.246 55.029 54.840 -0.095 0.000 0.900 68 L CB -0.477 41.442 42.059 -0.233 0.000 1.146 68 L HN 0.408 nan 8.230 nan 0.000 0.484 69 C N 0.966 120.224 119.300 -0.070 0.000 2.676 69 C HA 0.023 4.487 4.460 0.007 0.000 0.416 69 C C 1.051 176.022 174.990 -0.032 0.000 1.299 69 C CA -0.607 58.378 59.018 -0.056 0.000 2.048 69 C CB 0.355 28.064 27.740 -0.053 0.000 2.713 69 C HN 0.316 nan 8.230 nan 0.000 0.624 70 D N 2.179 122.565 120.400 -0.024 0.000 2.411 70 D HA 0.124 4.768 4.640 0.007 0.000 0.225 70 D C 1.028 177.324 176.300 -0.008 0.000 1.156 70 D CA -0.041 53.956 54.000 -0.004 0.000 0.874 70 D CB 1.038 41.844 40.800 0.010 0.000 1.034 70 D HN 0.371 nan 8.370 nan 0.000 0.502 71 V N 4.987 124.896 119.914 -0.008 0.000 2.370 71 V HA -0.279 3.845 4.120 0.007 0.000 0.252 71 V C 2.587 178.681 176.094 -0.001 0.000 1.068 71 V CA 1.973 64.267 62.300 -0.010 0.000 1.061 71 V CB -0.529 31.289 31.823 -0.008 0.000 0.656 71 V HN 0.594 nan 8.190 nan 0.000 0.455 72 K N -0.237 120.165 120.400 0.003 0.000 2.032 72 K HA -0.211 4.114 4.320 0.007 0.000 0.209 72 K C 2.168 178.789 176.600 0.035 0.000 1.048 72 K CA 2.105 58.396 56.287 0.007 0.000 0.927 72 K CB -0.330 32.161 32.500 -0.015 0.000 0.712 72 K HN 0.514 nan 8.250 nan 0.000 0.441 73 T N 0.760 115.336 114.554 0.036 0.000 2.777 73 T HA -0.096 4.258 4.350 0.007 0.000 0.266 73 T C 1.887 176.641 174.700 0.091 0.000 1.040 73 T CA 1.372 63.529 62.100 0.095 0.000 1.141 73 T CB -0.137 68.784 68.868 0.088 0.000 0.868 73 T HN 0.018 nan 8.240 nan 0.000 0.444 74 V N 2.222 122.142 119.914 0.010 0.000 2.287 74 V HA -0.242 3.882 4.120 0.007 0.000 0.248 74 V C 2.181 178.240 176.094 -0.057 0.000 1.053 74 V CA 1.851 64.120 62.300 -0.051 0.000 1.027 74 V CB -0.806 30.975 31.823 -0.070 0.000 0.646 74 V HN 0.540 nan 8.190 nan 0.000 0.447 75 N N -1.196 117.496 118.700 -0.014 0.000 2.142 75 N HA -0.209 4.536 4.740 0.007 0.000 0.186 75 N C 1.899 177.415 175.510 0.009 0.000 1.023 75 N CA 1.490 54.532 53.050 -0.012 0.000 0.852 75 N CB -0.284 38.208 38.487 0.009 0.000 0.998 75 N HN 0.614 nan 8.380 nan 0.000 0.424 76 Y N 1.920 122.178 120.300 -0.070 0.000 2.070 76 Y HA -0.229 4.324 4.550 0.004 0.000 0.280 76 Y C 2.148 177.993 175.900 -0.092 0.000 1.148 76 Y CA 1.283 59.336 58.100 -0.078 0.000 1.125 76 Y CB -0.691 37.713 38.460 -0.093 0.000 0.975 76 Y HN -0.197 nan 8.280 nan 0.000 0.492 77 V N 0.490 120.313 119.914 -0.151 0.000 2.287 77 V HA -0.374 3.751 4.120 0.007 0.000 0.248 77 V C 2.573 178.517 176.094 -0.250 0.000 1.053 77 V CA 2.774 64.928 62.300 -0.243 0.000 1.027 77 V CB -1.566 30.235 31.823 -0.037 0.000 0.646 77 V HN 0.740 nan 8.190 nan 0.000 0.447 78 T N -0.952 113.460 114.554 -0.236 0.000 2.821 78 T HA -0.168 4.187 4.350 0.007 0.000 0.267 78 T C 1.900 176.530 174.700 -0.117 0.000 1.046 78 T CA 1.669 63.630 62.100 -0.233 0.000 1.139 78 T CB -0.568 68.118 68.868 -0.305 0.000 0.871 78 T HN 0.624 nan 8.240 nan 0.000 0.454 79 S N 1.090 116.707 115.700 -0.139 0.000 2.461 79 S HA 0.055 4.529 4.470 0.007 0.000 0.228 79 S C 1.879 176.387 174.600 -0.153 0.000 1.005 79 S CA 0.189 58.324 58.200 -0.108 0.000 0.942 79 S CB -0.206 62.947 63.200 -0.079 0.000 0.776 79 S HN 0.396 nan 8.310 nan 0.000 0.514 80 E N 1.565 121.603 120.200 -0.269 0.000 2.318 80 E HA 0.246 4.600 4.350 0.007 0.000 0.193 80 E C 2.274 178.757 176.600 -0.195 0.000 0.998 80 E CA 0.723 56.942 56.400 -0.302 0.000 0.859 80 E CB -0.436 28.916 29.700 -0.579 0.000 0.812 80 E HN 0.604 nan 8.360 nan 0.000 0.492 81 A N 2.251 124.983 122.820 -0.146 0.000 1.869 81 A HA -0.317 4.007 4.320 0.007 0.000 0.218 81 A C 2.190 179.738 177.584 -0.061 0.000 1.203 81 A CA 2.344 54.335 52.037 -0.077 0.000 0.638 81 A CB -0.562 18.441 19.000 0.005 0.000 0.831 81 A HN 0.199 nan 8.150 nan 0.000 0.450 82 K N 0.147 120.519 120.400 -0.048 0.000 2.009 82 K HA -0.275 4.049 4.320 0.007 0.000 0.210 82 K C 1.805 178.383 176.600 -0.036 0.000 1.049 82 K CA 2.190 58.456 56.287 -0.035 0.000 0.929 82 K CB -0.389 32.095 32.500 -0.027 0.000 0.714 82 K HN 0.763 nan 8.250 nan 0.000 0.440 83 N N -0.434 118.235 118.700 -0.053 0.000 2.309 83 N HA -0.123 4.621 4.740 0.007 0.000 0.182 83 N C 1.497 176.966 175.510 -0.068 0.000 1.018 83 N CA 1.120 54.139 53.050 -0.052 0.000 0.876 83 N CB -0.232 38.221 38.487 -0.058 0.000 0.972 83 N HN -0.021 nan 8.380 nan 0.000 0.434 84 V N 0.652 120.511 119.914 -0.090 0.000 2.379 84 V HA -0.111 4.014 4.120 0.007 0.000 0.245 84 V C 2.252 178.308 176.094 -0.064 0.000 1.044 84 V CA 0.973 63.204 62.300 -0.115 0.000 1.036 84 V CB -0.460 31.280 31.823 -0.138 0.000 0.664 84 V HN 0.326 nan 8.190 nan 0.000 0.453 85 I N 0.233 120.801 120.570 -0.004 0.000 2.226 85 I HA -0.189 3.985 4.170 0.007 0.000 0.245 85 I C 2.511 178.711 176.117 0.138 0.000 1.100 85 I CA 1.547 62.921 61.300 0.123 0.000 1.374 85 I CB -1.151 36.893 38.000 0.072 0.000 1.057 85 I HN 0.478 nan 8.210 nan 0.000 0.413 86 E N 0.199 120.427 120.200 0.047 0.000 2.077 86 E HA -0.187 4.167 4.350 0.007 0.000 0.193 86 E C 2.088 178.686 176.600 -0.002 0.000 0.989 86 E CA 1.888 58.306 56.400 0.031 0.000 0.800 86 E CB -0.195 29.509 29.700 0.006 0.000 0.746 86 E HN 0.436 nan 8.360 nan 0.000 0.452 87 T N 1.089 115.602 114.554 -0.068 0.000 2.708 87 T HA -0.162 4.192 4.350 0.007 0.000 0.266 87 T C 1.490 175.977 174.700 -0.356 0.000 1.037 87 T CA 0.993 62.982 62.100 -0.185 0.000 1.146 87 T CB -0.384 68.329 68.868 -0.259 0.000 0.865 87 T HN 0.123 nan 8.240 nan 0.000 0.435 88 F N 2.154 121.819 119.950 -0.476 0.000 2.161 88 F HA -0.063 4.469 4.527 0.009 0.000 0.300 88 F C 2.172 177.958 175.800 -0.025 0.000 1.089 88 F CA 1.127 58.886 58.000 -0.402 0.000 1.282 88 F CB -0.327 38.553 39.000 -0.198 0.000 1.010 88 F HN 0.237 nan 8.300 nan 0.000 0.485 89 E N -0.733 119.461 120.200 -0.011 0.000 2.216 89 E HA -0.121 4.233 4.350 0.007 0.000 0.192 89 E C 2.303 178.898 176.600 -0.010 0.000 0.988 89 E CA 1.098 57.460 56.400 -0.063 0.000 0.834 89 E CB -0.218 29.506 29.700 0.039 0.000 0.772 89 E HN 0.471 nan 8.360 nan 0.000 0.479 90 S N 0.133 115.863 115.700 0.050 0.000 2.428 90 S HA -0.129 4.345 4.470 0.007 0.000 0.230 90 S C 1.530 176.293 174.600 0.271 0.000 1.014 90 S CA 0.166 58.438 58.200 0.121 0.000 0.957 90 S CB -0.379 62.892 63.200 0.120 0.000 0.784 90 S HN 0.298 nan 8.310 nan 0.000 0.499 91 W N 2.195 123.543 121.300 0.081 0.000 2.425 91 W HA 0.346 5.011 4.660 0.009 0.000 0.277 91 W C 2.003 178.653 176.519 0.219 0.000 1.231 91 W CA 0.617 58.056 57.345 0.157 0.000 1.248 91 W CB -1.033 28.583 29.460 0.260 0.000 1.117 91 W HN 0.589 nan 8.180 nan 0.000 0.568 92 G N -3.229 105.736 108.800 0.274 0.000 2.559 92 G HA2 -0.170 3.794 3.960 0.007 0.000 0.202 92 G HA3 -0.170 3.794 3.960 0.007 0.000 0.202 92 G C -0.218 174.407 174.900 -0.458 0.000 0.992 92 G CA -0.656 44.491 45.100 0.078 0.000 0.764 92 G HN 0.004 nan 8.290 nan 0.000 0.525 93 F N 1.537 120.823 119.950 -1.106 0.000 2.380 93 F HA 0.709 5.241 4.527 0.007 0.000 0.325 93 F C 0.307 175.664 175.800 -0.739 0.000 1.136 93 F CA -0.572 56.569 58.000 -1.432 0.000 1.171 93 F CB 1.645 39.420 39.000 -2.040 0.000 1.230 93 F HN -0.001 nan 8.300 nan 0.000 0.554 94 E N 3.570 123.036 120.200 -1.224 0.000 2.502 94 E HA 0.264 4.618 4.350 0.007 0.000 0.261 94 E C -1.563 174.670 176.600 -0.612 0.000 0.974 94 E CA -0.288 55.722 56.400 -0.650 0.000 0.795 94 E CB 0.041 29.464 29.700 -0.461 0.000 1.385 94 E HN 0.334 nan 8.360 nan 0.000 0.400 95 F N 1.307 121.159 119.950 -0.164 0.000 2.440 95 F HA 0.257 4.790 4.527 0.010 0.000 0.323 95 F C 1.398 177.171 175.800 -0.045 0.000 1.192 95 F CA 0.079 58.071 58.000 -0.013 0.000 1.252 95 F CB 0.616 39.700 39.000 0.140 0.000 1.214 95 F HN 0.376 nan 8.300 nan 0.000 0.578 96 E N 0.591 120.935 120.200 0.240 0.000 2.374 96 E HA 0.034 4.388 4.350 0.007 0.000 0.260 96 E C 0.707 177.364 176.600 0.095 0.000 1.101 96 E CA -0.446 56.021 56.400 0.111 0.000 0.907 96 E CB 0.644 30.403 29.700 0.100 0.000 1.014 96 E HN 0.477 nan 8.360 nan 0.000 0.427 97 E N 0.979 121.203 120.200 0.041 0.000 2.072 97 E HA -0.116 4.238 4.350 0.007 0.000 0.190 97 E C 0.049 176.653 176.600 0.007 0.000 0.982 97 E CA 0.697 57.110 56.400 0.021 0.000 0.803 97 E CB -0.236 29.466 29.700 0.003 0.000 0.755 97 E HN 0.479 nan 8.360 nan 0.000 0.453 98 D N 0.610 121.009 120.400 -0.001 0.000 2.401 98 D HA 0.011 4.655 4.640 0.007 0.000 0.254 98 D C -0.503 175.782 176.300 -0.025 0.000 1.192 98 D CA 0.099 54.084 54.000 -0.024 0.000 0.885 98 D CB 0.305 41.081 40.800 -0.041 0.000 1.147 98 D HN -0.114 nan 8.370 nan 0.000 0.478 99 L N 4.289 125.488 121.223 -0.039 0.000 2.276 99 L HA 0.418 4.762 4.340 0.007 0.000 0.286 99 L C 0.926 177.753 176.870 -0.071 0.000 1.061 99 L CA -0.878 53.934 54.840 -0.047 0.000 0.807 99 L CB 0.984 43.009 42.059 -0.057 0.000 1.177 99 L HN 0.336 nan 8.230 nan 0.000 0.429 100 R N 2.003 122.460 120.500 -0.071 0.000 2.583 100 R HA 0.584 4.928 4.340 0.007 0.000 0.268 100 R C -0.805 175.426 176.300 -0.115 0.000 1.101 100 R CA -0.487 55.543 56.100 -0.116 0.000 1.180 100 R CB 0.595 30.798 30.300 -0.161 0.000 1.128 100 R HN 0.343 nan 8.270 nan 0.000 0.568 101 L N 0.294 121.445 121.223 -0.120 0.000 2.365 101 L HA 0.473 4.818 4.340 0.007 0.000 0.273 101 L C -0.990 175.791 176.870 -0.148 0.000 1.000 101 L CA -0.107 54.654 54.840 -0.133 0.000 0.819 101 L CB 1.764 43.776 42.059 -0.078 0.000 1.284 101 L HN 0.473 nan 8.230 nan 0.000 0.418 102 E N 2.435 122.482 120.200 -0.255 0.000 2.244 102 E HA 0.516 4.871 4.350 0.007 0.000 0.266 102 E C -0.558 176.044 176.600 0.004 0.000 0.914 102 E CA -0.686 55.602 56.400 -0.187 0.000 0.794 102 E CB 1.877 31.346 29.700 -0.386 0.000 1.210 102 E HN 0.850 nan 8.360 nan 0.000 0.414 103 G N -0.552 108.277 108.800 0.048 0.000 2.380 103 G HA2 0.350 4.314 3.960 0.007 0.000 0.242 103 G HA3 0.350 4.314 3.960 0.007 0.000 0.242 103 G C 0.865 175.859 174.900 0.155 0.000 1.298 103 G CA 0.584 45.729 45.100 0.075 0.000 0.878 103 G HN 0.636 nan 8.290 nan 0.000 0.542 104 G N 1.383 110.251 108.800 0.114 0.000 2.232 104 G HA2 -0.219 3.745 3.960 0.007 0.000 0.226 104 G HA3 -0.219 3.745 3.960 0.007 0.000 0.226 104 G C 0.282 175.194 174.900 0.020 0.000 0.996 104 G CA 0.395 45.531 45.100 0.061 0.000 0.626 104 G HN 0.997 nan 8.290 nan 0.000 0.509 105 H N 0.518 119.581 119.070 -0.012 0.000 2.473 105 H HA 0.615 5.183 4.556 0.020 0.000 0.327 105 H C 1.458 176.773 175.328 -0.021 0.000 1.105 105 H CA 0.664 56.699 56.048 -0.022 0.000 1.280 105 H CB 1.626 31.359 29.762 -0.047 0.000 1.450 105 H HN 0.063 nan 8.280 nan 0.000 0.492 106 T N 2.622 117.218 114.554 0.070 0.000 2.942 106 T HA 0.027 4.381 4.350 0.007 0.000 0.265 106 T C 0.510 175.230 174.700 0.033 0.000 1.062 106 T CA 0.885 63.008 62.100 0.037 0.000 1.139 106 T CB 0.154 69.032 68.868 0.016 0.000 0.883 106 T HN 0.301 nan 8.240 nan 0.000 0.468 107 K N 0.967 121.390 120.400 0.038 0.000 2.395 107 K HA 0.504 4.828 4.320 0.007 0.000 0.245 107 K C -0.590 176.009 176.600 -0.003 0.000 1.017 107 K CA -0.793 55.499 56.287 0.009 0.000 0.852 107 K CB 1.458 33.955 32.500 -0.006 0.000 1.311 107 K HN -0.006 nan 8.250 nan 0.000 0.452 108 R N 1.599 122.079 120.500 -0.033 0.000 2.296 108 R HA 0.127 4.472 4.340 0.007 0.000 0.323 108 R C 0.857 177.110 176.300 -0.079 0.000 1.067 108 R CA 0.194 56.255 56.100 -0.065 0.000 0.946 108 R CB 0.264 30.528 30.300 -0.061 0.000 0.991 108 R HN 0.611 nan 8.270 nan 0.000 0.448 109 R N 0.139 120.570 120.500 -0.116 0.000 2.518 109 R HA 0.155 4.499 4.340 0.007 0.000 0.419 109 R C -1.030 175.174 176.300 -0.160 0.000 0.902 109 R CA -0.346 55.673 56.100 -0.135 0.000 1.146 109 R CB 0.336 30.536 30.300 -0.167 0.000 1.652 109 R HN 0.185 nan 8.270 nan 0.000 0.555 110 V N 2.766 122.593 119.914 -0.145 0.000 2.364 110 V HA 0.322 4.447 4.120 0.007 0.000 0.272 110 V C 0.219 176.303 176.094 -0.017 0.000 1.036 110 V CA -0.547 61.689 62.300 -0.107 0.000 0.880 110 V CB 1.387 33.162 31.823 -0.081 0.000 0.991 110 V HN 0.240 nan 8.190 nan 0.000 0.460 111 L N 5.769 126.896 121.223 -0.160 0.000 2.319 111 L HA 0.444 4.788 4.340 0.007 0.000 0.280 111 L C -0.148 176.725 176.870 0.005 0.000 1.099 111 L CA -0.018 54.685 54.840 -0.229 0.000 0.828 111 L CB 0.292 41.814 42.059 -0.894 0.000 1.150 111 L HN 0.648 nan 8.230 nan 0.000 0.442 112 H N 2.349 121.506 119.070 0.145 0.000 2.731 112 H HA 0.624 5.183 4.556 0.006 0.000 0.368 112 H C -0.788 174.770 175.328 0.383 0.000 1.168 112 H CA -0.829 55.378 56.048 0.266 0.000 1.181 112 H CB 1.866 31.701 29.762 0.122 0.000 1.743 112 H HN 0.376 nan 8.280 nan 0.000 0.547 113 R N 2.321 123.071 120.500 0.416 0.000 2.810 113 R HA 0.334 4.678 4.340 0.007 0.000 0.280 113 R C -1.238 175.165 176.300 0.171 0.000 1.517 113 R CA 0.285 56.513 56.100 0.213 0.000 1.063 113 R CB 0.267 30.597 30.300 0.049 0.000 1.275 113 R HN 1.079 nan 8.270 nan 0.000 0.464 114 T N -0.188 114.448 114.554 0.137 0.000 0.541 114 T HA -0.190 4.164 4.350 0.007 0.000 0.774 114 T C 0.571 175.376 174.700 0.175 0.000 0.992 114 T CA 0.582 62.753 62.100 0.119 0.000 4.077 114 T CB -0.740 68.185 68.868 0.095 0.000 2.303 114 T HN 0.714 nan 8.240 nan 0.000 0.398 115 D N 0.174 120.664 120.400 0.150 0.000 2.371 115 D HA 0.028 4.672 4.640 0.007 0.000 0.221 115 D C 0.712 177.122 176.300 0.182 0.000 0.986 115 D CA 0.939 55.044 54.000 0.175 0.000 0.899 115 D CB -0.142 40.744 40.800 0.144 0.000 0.902 115 D HN 0.897 nan 8.370 nan 0.000 0.530 116 E N 0.150 120.450 120.200 0.167 0.000 3.651 116 E HA 0.154 4.508 4.350 0.007 0.000 0.220 116 E C 0.138 176.838 176.600 0.166 0.000 1.222 116 E CA -0.185 56.308 56.400 0.156 0.000 1.114 116 E CB 0.976 30.765 29.700 0.150 0.000 1.278 116 E HN -0.062 nan 8.360 nan 0.000 0.412 117 T N 0.112 114.761 114.554 0.157 0.000 2.665 117 T HA -0.193 4.161 4.350 0.007 0.000 0.268 117 T C 1.924 176.738 174.700 0.190 0.000 1.035 117 T CA 1.700 63.916 62.100 0.193 0.000 1.151 117 T CB -0.136 68.801 68.868 0.115 0.000 0.862 117 T HN 0.571 nan 8.240 nan 0.000 0.438 118 G N 1.436 110.312 108.800 0.127 0.000 2.476 118 G HA2 -0.312 3.652 3.960 0.007 0.000 0.218 118 G HA3 -0.312 3.652 3.960 0.007 0.000 0.218 118 G C 1.642 176.650 174.900 0.181 0.000 1.164 118 G CA 1.267 46.438 45.100 0.118 0.000 0.768 118 G HN 0.376 nan 8.290 nan 0.000 0.560 119 R N 0.637 121.248 120.500 0.184 0.000 2.081 119 R HA -0.038 4.306 4.340 0.007 0.000 0.235 119 R C 2.467 178.963 176.300 0.327 0.000 1.131 119 R CA 1.621 57.872 56.100 0.252 0.000 0.960 119 R CB -0.456 29.963 30.300 0.198 0.000 0.856 119 R HN 0.294 nan 8.270 nan 0.000 0.436 120 E N 0.274 120.649 120.200 0.292 0.000 2.085 120 E HA -0.180 4.174 4.350 0.007 0.000 0.194 120 E C 2.097 178.965 176.600 0.446 0.000 0.994 120 E CA 1.569 58.179 56.400 0.351 0.000 0.801 120 E CB -0.220 29.692 29.700 0.355 0.000 0.743 120 E HN 0.455 nan 8.360 nan 0.000 0.453 121 I N 0.366 121.130 120.570 0.323 0.000 2.315 121 I HA -0.246 3.929 4.170 0.007 0.000 0.248 121 I C 2.335 178.641 176.117 0.316 0.000 1.117 121 I CA 0.713 62.118 61.300 0.175 0.000 1.404 121 I CB -0.252 37.758 38.000 0.016 0.000 1.071 121 I HN 0.003 nan 8.210 nan 0.000 0.419 122 F N 2.445 122.488 119.950 0.156 0.000 2.075 122 F HA -0.236 4.296 4.527 0.007 0.000 0.297 122 F C 2.346 178.234 175.800 0.147 0.000 1.113 122 F CA 1.757 59.834 58.000 0.128 0.000 1.218 122 F CB -0.555 38.504 39.000 0.098 0.000 0.984 122 F HN 0.066 nan 8.300 nan 0.000 0.472 123 N N 0.114 118.863 118.700 0.082 0.000 2.166 123 N HA -0.220 4.524 4.740 0.007 0.000 0.186 123 N C 1.896 177.428 175.510 0.037 0.000 1.019 123 N CA 1.529 54.553 53.050 -0.043 0.000 0.856 123 N CB -1.023 37.539 38.487 0.124 0.000 0.993 123 N HN 0.414 nan 8.380 nan 0.000 0.426 124 F N 1.836 121.833 119.950 0.079 0.000 2.102 124 F HA -0.024 4.507 4.527 0.007 0.000 0.298 124 F C 2.060 177.904 175.800 0.073 0.000 1.105 124 F CA 1.059 59.130 58.000 0.119 0.000 1.239 124 F CB -0.461 38.709 39.000 0.284 0.000 0.991 124 F HN -0.085 nan 8.300 nan 0.000 0.474 125 L N -0.373 120.811 121.223 -0.064 0.000 2.141 125 L HA -0.210 4.135 4.340 0.007 0.000 0.209 125 L C 2.542 179.272 176.870 -0.234 0.000 1.094 125 L CA 0.861 55.608 54.840 -0.155 0.000 0.763 125 L CB -0.706 41.407 42.059 0.090 0.000 0.908 125 L HN 0.240 nan 8.230 nan 0.000 0.437 126 L N 0.013 121.071 121.223 -0.275 0.000 2.046 126 L HA -0.243 4.101 4.340 0.007 0.000 0.208 126 L C 2.752 179.483 176.870 -0.232 0.000 1.077 126 L CA 1.436 56.099 54.840 -0.294 0.000 0.747 126 L CB -0.380 41.407 42.059 -0.454 0.000 0.896 126 L HN 0.275 nan 8.230 nan 0.000 0.432 127 K N 0.104 120.366 120.400 -0.230 0.000 2.057 127 K HA -0.239 4.086 4.320 0.007 0.000 0.207 127 K C 2.142 178.597 176.600 -0.242 0.000 1.049 127 K CA 1.339 57.512 56.287 -0.190 0.000 0.931 127 K CB -0.084 32.335 32.500 -0.134 0.000 0.714 127 K HN 0.068 nan 8.250 nan 0.000 0.440 128 L N 1.015 122.009 121.223 -0.382 0.000 2.093 128 L HA -0.018 4.327 4.340 0.007 0.000 0.208 128 L C 2.193 178.889 176.870 -0.289 0.000 1.085 128 L CA 1.940 56.539 54.840 -0.401 0.000 0.755 128 L CB -0.718 40.970 42.059 -0.618 0.000 0.904 128 L HN 0.262 nan 8.230 nan 0.000 0.435 129 A N -0.495 122.179 122.820 -0.243 0.000 1.898 129 A HA -0.229 4.095 4.320 0.007 0.000 0.216 129 A C 2.537 180.037 177.584 -0.139 0.000 1.181 129 A CA 1.642 53.575 52.037 -0.174 0.000 0.620 129 A CB -0.605 18.317 19.000 -0.131 0.000 0.819 129 A HN 0.486 nan 8.150 nan 0.000 0.442 130 R N 0.018 120.437 120.500 -0.134 0.000 2.092 130 R HA -0.138 4.207 4.340 0.007 0.000 0.231 130 R C 1.807 178.048 176.300 -0.098 0.000 1.119 130 R CA 1.711 57.751 56.100 -0.100 0.000 0.970 130 R CB -0.243 30.003 30.300 -0.091 0.000 0.864 130 R HN 0.669 nan 8.270 nan 0.000 0.440 131 E N -0.060 120.067 120.200 -0.122 0.000 2.208 131 E HA -0.120 4.234 4.350 0.007 0.000 0.193 131 E C 1.335 177.868 176.600 -0.112 0.000 0.988 131 E CA 0.574 56.908 56.400 -0.110 0.000 0.828 131 E CB 0.161 29.787 29.700 -0.124 0.000 0.763 131 E HN 0.319 nan 8.360 nan 0.000 0.478 132 E N -0.124 119.994 120.200 -0.136 0.000 2.502 132 E HA 0.004 4.358 4.350 0.007 0.000 0.194 132 E C 0.970 177.513 176.600 -0.095 0.000 1.062 132 E CA 0.485 56.807 56.400 -0.130 0.000 0.867 132 E CB 0.550 30.148 29.700 -0.169 0.000 0.888 132 E HN 0.368 nan 8.360 nan 0.000 0.510 133 G N 1.975 110.726 108.800 -0.081 0.000 2.176 133 G HA2 -0.293 3.672 3.960 0.007 0.000 0.252 133 G HA3 -0.293 3.672 3.960 0.007 0.000 0.252 133 G C 0.276 175.143 174.900 -0.055 0.000 1.024 133 G CA 0.155 45.219 45.100 -0.060 0.000 0.755 133 G HN 0.275 nan 8.290 nan 0.000 0.507 134 I N 1.371 121.903 120.570 -0.065 0.000 2.352 134 I HA 0.236 4.411 4.170 0.007 0.000 0.290 134 I C -1.772 174.327 176.117 -0.031 0.000 1.036 134 I CA -2.111 59.157 61.300 -0.053 0.000 1.336 134 I CB 1.146 39.108 38.000 -0.063 0.000 1.407 134 I HN -0.112 nan 8.210 nan 0.000 0.497 135 P HA 0.214 nan 4.420 nan 0.000 0.271 135 P C -0.681 176.634 177.300 0.025 0.000 1.220 135 P CA 0.132 63.238 63.100 0.010 0.000 0.768 135 P CB 0.479 32.196 31.700 0.028 0.000 0.848 136 I N 4.769 125.353 120.570 0.024 0.000 2.390 136 I HA 0.356 4.531 4.170 0.007 0.000 0.283 136 I C -0.024 176.123 176.117 0.050 0.000 1.016 136 I CA -0.424 60.897 61.300 0.035 0.000 1.151 136 I CB 0.774 38.783 38.000 0.016 0.000 1.293 136 I HN 0.125 nan 8.210 nan 0.000 0.458 137 I N 5.481 126.094 120.570 0.071 0.000 2.441 137 I HA 0.276 4.451 4.170 0.007 0.000 0.295 137 I C 0.228 176.387 176.117 0.071 0.000 0.994 137 I CA -0.604 60.740 61.300 0.073 0.000 1.144 137 I CB 1.916 39.973 38.000 0.096 0.000 1.314 137 I HN 0.569 nan 8.210 nan 0.000 0.445 138 E N 5.734 125.970 120.200 0.060 0.000 2.001 138 E HA 0.207 4.561 4.350 0.007 0.000 0.279 138 E C -1.346 175.285 176.600 0.051 0.000 1.045 138 E CA -0.109 56.324 56.400 0.054 0.000 0.833 138 E CB 0.659 30.387 29.700 0.047 0.000 1.077 138 E HN 0.497 nan 8.360 nan 0.000 0.397 139 D N 2.867 123.300 120.400 0.054 0.000 2.639 139 D HA 0.275 4.919 4.640 0.007 0.000 0.271 139 D C -1.543 174.785 176.300 0.047 0.000 1.254 139 D CA -0.637 53.394 54.000 0.052 0.000 0.810 139 D CB 1.477 42.318 40.800 0.069 0.000 1.351 139 D HN 0.378 nan 8.370 nan 0.000 0.427 140 R N 1.564 122.091 120.500 0.044 0.000 2.437 140 R HA 0.479 4.824 4.340 0.007 0.000 0.310 140 R C -0.848 175.479 176.300 0.047 0.000 0.955 140 R CA -0.814 55.307 56.100 0.035 0.000 0.851 140 R CB 1.125 31.440 30.300 0.025 0.000 1.161 140 R HN 0.398 nan 8.270 nan 0.000 0.446 141 L N 5.937 127.179 121.223 0.032 0.000 2.410 141 L HA 0.125 4.469 4.340 0.007 0.000 0.273 141 L C 0.337 177.232 176.870 0.043 0.000 1.152 141 L CA 0.553 55.417 54.840 0.039 0.000 0.855 141 L CB 1.592 43.636 42.059 -0.025 0.000 1.129 141 L HN 0.643 nan 8.230 nan 0.000 0.463 142 V N 0.702 120.653 119.914 0.062 0.000 3.485 142 V HA 0.517 4.642 4.120 0.007 0.000 0.280 142 V C 0.177 176.300 176.094 0.048 0.000 1.495 142 V CA 0.070 62.397 62.300 0.045 0.000 1.018 142 V CB -0.231 31.613 31.823 0.036 0.000 0.818 142 V HN 0.849 nan 8.190 nan 0.000 0.436 143 E N -0.090 120.153 120.200 0.070 0.000 2.380 143 E HA 0.598 4.952 4.350 0.007 0.000 0.281 143 E C -2.049 174.611 176.600 0.100 0.000 0.999 143 E CA -0.737 55.702 56.400 0.064 0.000 0.800 143 E CB 2.890 32.615 29.700 0.042 0.000 1.228 143 E HN 0.364 nan 8.360 nan 0.000 0.436 144 I N 2.993 123.608 120.570 0.075 0.000 2.465 144 I HA 0.458 4.633 4.170 0.007 0.000 0.291 144 I C -0.358 175.790 176.117 0.051 0.000 1.014 144 I CA -1.011 60.345 61.300 0.093 0.000 1.093 144 I CB 1.555 39.593 38.000 0.063 0.000 1.267 144 I HN 0.231 nan 8.210 nan 0.000 0.431 145 R N 5.283 125.815 120.500 0.054 0.000 2.312 145 R HA 0.638 4.983 4.340 0.007 0.000 0.311 145 R C -0.782 175.519 176.300 0.001 0.000 1.004 145 R CA -0.612 55.496 56.100 0.013 0.000 0.902 145 R CB 1.757 32.054 30.300 -0.004 0.000 1.073 145 R HN 0.524 nan 8.270 nan 0.000 0.457 146 V N -0.904 118.998 119.914 -0.020 0.000 2.962 146 V HA 0.693 4.818 4.120 0.007 0.000 0.313 146 V C -0.531 175.537 176.094 -0.043 0.000 1.099 146 V CA -1.053 61.224 62.300 -0.039 0.000 0.971 146 V CB 2.866 34.657 31.823 -0.052 0.000 1.028 146 V HN 0.575 nan 8.190 nan 0.000 0.430 147 K N 1.399 121.767 120.400 -0.053 0.000 2.513 147 K HA 0.418 4.743 4.320 0.007 0.000 0.251 147 K C -1.271 175.294 176.600 -0.059 0.000 0.939 147 K CA -0.703 55.555 56.287 -0.048 0.000 0.793 147 K CB 1.690 34.166 32.500 -0.040 0.000 1.241 147 K HN 0.891 nan 8.250 nan 0.000 0.431 148 D N 1.623 121.991 120.400 -0.053 0.000 2.701 148 D HA -0.185 4.459 4.640 0.007 0.000 0.235 148 D C 0.728 176.983 176.300 -0.075 0.000 1.155 148 D CA 1.976 55.942 54.000 -0.056 0.000 0.649 148 D CB -0.892 39.879 40.800 -0.050 0.000 1.050 148 D HN 1.107 nan 8.370 nan 0.000 0.425 149 G N -0.026 108.725 108.800 -0.081 0.000 2.168 149 G HA2 -0.367 3.597 3.960 0.007 0.000 0.257 149 G HA3 -0.367 3.597 3.960 0.007 0.000 0.257 149 G C 0.259 175.064 174.900 -0.158 0.000 0.997 149 G CA 0.934 45.972 45.100 -0.104 0.000 0.708 149 G HN 0.643 nan 8.290 nan 0.000 0.520 150 K N -0.105 120.205 120.400 -0.150 0.000 2.443 150 K HA 0.615 4.940 4.320 0.007 0.000 0.252 150 K C 0.231 176.747 176.600 -0.139 0.000 0.933 150 K CA -0.810 55.358 56.287 -0.198 0.000 0.792 150 K CB 2.292 34.684 32.500 -0.181 0.000 1.185 150 K HN 0.382 nan 8.250 nan 0.000 0.425 151 V N 4.161 123.985 119.914 -0.150 0.000 2.655 151 V HA 0.062 4.187 4.120 0.007 0.000 0.300 151 V C 0.687 176.764 176.094 -0.029 0.000 1.044 151 V CA 1.410 63.671 62.300 -0.064 0.000 1.095 151 V CB 1.063 32.865 31.823 -0.035 0.000 0.952 151 V HN 1.080 nan 8.190 nan 0.000 0.485 152 T N 2.424 116.978 114.554 0.001 0.000 2.954 152 T HA 0.580 4.935 4.350 0.007 0.000 0.252 152 T C 0.592 175.306 174.700 0.024 0.000 0.983 152 T CA 0.403 62.507 62.100 0.006 0.000 0.941 152 T CB 0.476 69.335 68.868 -0.015 0.000 1.141 152 T HN 1.448 nan 8.240 nan 0.000 0.500 153 G N 1.009 109.836 108.800 0.044 0.000 2.430 153 G HA2 0.535 4.499 3.960 0.007 0.000 0.300 153 G HA3 0.535 4.499 3.960 0.007 0.000 0.300 153 G C -2.000 172.962 174.900 0.104 0.000 1.330 153 G CA -0.702 44.401 45.100 0.004 0.000 0.813 153 G HN 0.608 nan 8.290 nan 0.000 0.487 154 F N -2.096 117.803 119.950 -0.085 0.000 2.745 154 F HA 0.857 5.390 4.527 0.008 0.000 0.316 154 F C -1.235 174.510 175.800 -0.091 0.000 1.155 154 F CA -1.471 56.481 58.000 -0.080 0.000 0.937 154 F CB 1.445 40.395 39.000 -0.083 0.000 1.361 154 F HN 0.504 nan 8.300 nan 0.000 0.472 155 V N 0.987 120.992 119.914 0.151 0.000 2.604 155 V HA 0.759 4.884 4.120 0.007 0.000 0.305 155 V C -0.382 175.801 176.094 0.148 0.000 1.043 155 V CA -0.190 62.134 62.300 0.039 0.000 0.888 155 V CB 1.872 33.705 31.823 0.016 0.000 0.995 155 V HN 1.119 nan 8.190 nan 0.000 0.429 156 T N -0.755 113.849 114.554 0.082 0.000 2.912 156 T HA 0.441 4.795 4.350 0.007 0.000 0.288 156 T C 0.746 175.473 174.700 0.045 0.000 1.030 156 T CA -0.385 61.774 62.100 0.098 0.000 1.020 156 T CB 2.165 71.103 68.868 0.117 0.000 1.056 156 T HN 0.740 nan 8.240 nan 0.000 0.480 157 E N 1.147 121.372 120.200 0.042 0.000 2.049 157 E HA -0.206 4.149 4.350 0.007 0.000 0.198 157 E C 1.624 178.235 176.600 0.018 0.000 1.007 157 E CA 1.496 57.911 56.400 0.025 0.000 0.809 157 E CB 0.012 29.726 29.700 0.024 0.000 0.749 157 E HN 0.709 nan 8.360 nan 0.000 0.450 158 K N -0.554 119.859 120.400 0.023 0.000 2.211 158 K HA 0.008 4.332 4.320 0.007 0.000 0.201 158 K C 2.316 178.922 176.600 0.010 0.000 1.052 158 K CA 0.440 56.737 56.287 0.017 0.000 0.973 158 K CB 0.117 32.630 32.500 0.022 0.000 0.766 158 K HN -0.013 nan 8.250 nan 0.000 0.466 159 R N 0.205 120.710 120.500 0.008 0.000 2.206 159 R HA 0.022 4.366 4.340 0.007 0.000 0.198 159 R C 0.628 176.906 176.300 -0.036 0.000 0.986 159 R CA 0.927 57.021 56.100 -0.010 0.000 1.029 159 R CB 0.434 30.729 30.300 -0.008 0.000 0.966 159 R HN 0.263 nan 8.270 nan 0.000 0.487 160 G N 0.941 109.719 108.800 -0.036 0.000 2.481 160 G HA2 -0.271 3.693 3.960 0.007 0.000 0.230 160 G HA3 -0.271 3.693 3.960 0.007 0.000 0.230 160 G C -0.985 173.848 174.900 -0.112 0.000 1.210 160 G CA -0.145 44.922 45.100 -0.055 0.000 0.936 160 G HN 0.255 nan 8.290 nan 0.000 0.583 161 L N 0.656 121.802 121.223 -0.128 0.000 2.367 161 L HA 0.642 4.987 4.340 0.007 0.000 0.275 161 L C 0.330 177.024 176.870 -0.294 0.000 1.129 161 L CA -0.268 54.455 54.840 -0.194 0.000 0.839 161 L CB 1.278 43.259 42.059 -0.131 0.000 1.133 161 L HN 0.751 nan 8.230 nan 0.000 0.453 162 V N 6.279 125.881 119.914 -0.520 0.000 2.409 162 V HA 0.360 4.484 4.120 0.007 0.000 0.291 162 V C 0.480 176.301 176.094 -0.455 0.000 1.020 162 V CA -0.376 61.541 62.300 -0.638 0.000 0.848 162 V CB 1.168 32.160 31.823 -1.384 0.000 0.990 162 V HN 0.925 nan 8.190 nan 0.000 0.430 163 E N 1.957 122.019 120.200 -0.229 0.000 2.290 163 E HA 0.013 4.367 4.350 0.007 0.000 0.197 163 E C 0.151 176.733 176.600 -0.029 0.000 0.948 163 E CA 0.114 56.444 56.400 -0.116 0.000 0.895 163 E CB 0.472 30.127 29.700 -0.076 0.000 0.865 163 E HN 0.737 nan 8.360 nan 0.000 0.486 164 D N 1.738 122.152 120.400 0.024 0.000 2.558 164 D HA 0.071 4.715 4.640 0.007 0.000 0.221 164 D C -1.211 175.216 176.300 0.211 0.000 1.143 164 D CA -0.066 53.991 54.000 0.096 0.000 1.010 164 D CB 0.221 41.075 40.800 0.091 0.000 1.068 164 D HN -0.239 nan 8.370 nan 0.000 0.511 165 V N 3.689 123.718 119.914 0.193 0.000 2.334 165 V HA 0.185 4.310 4.120 0.007 0.000 0.281 165 V C 0.688 176.900 176.094 0.197 0.000 1.016 165 V CA -0.691 61.792 62.300 0.305 0.000 0.832 165 V CB 1.603 33.626 31.823 0.334 0.000 0.999 165 V HN 0.307 nan 8.190 nan 0.000 0.439 166 D N 2.575 123.084 120.400 0.181 0.000 2.162 166 D HA 0.077 4.722 4.640 0.007 0.000 0.205 166 D C 0.588 176.984 176.300 0.161 0.000 0.964 166 D CA 1.130 55.210 54.000 0.133 0.000 0.847 166 D CB 0.432 41.297 40.800 0.108 0.000 0.988 166 D HN 0.349 nan 8.370 nan 0.000 0.480 167 K N 0.178 120.708 120.400 0.216 0.000 2.523 167 K HA 0.394 4.718 4.320 0.007 0.000 0.257 167 K C -1.379 175.402 176.600 0.301 0.000 0.932 167 K CA -0.819 55.634 56.287 0.278 0.000 0.812 167 K CB 2.877 35.609 32.500 0.387 0.000 1.326 167 K HN -0.080 nan 8.250 nan 0.000 0.433 168 L N 2.250 123.643 121.223 0.284 0.000 2.343 168 L HA 0.434 4.779 4.340 0.007 0.000 0.278 168 L C -1.353 175.679 176.870 0.269 0.000 0.996 168 L CA -0.682 54.290 54.840 0.221 0.000 0.831 168 L CB 1.734 43.866 42.059 0.122 0.000 1.232 168 L HN 0.334 nan 8.230 nan 0.000 0.413 169 V N 6.626 126.674 119.914 0.223 0.000 2.347 169 V HA 0.407 4.532 4.120 0.007 0.000 0.280 169 V C 0.079 176.249 176.094 0.126 0.000 1.021 169 V CA -0.549 61.892 62.300 0.235 0.000 0.847 169 V CB 1.342 33.264 31.823 0.165 0.000 0.990 169 V HN 0.578 nan 8.190 nan 0.000 0.444 170 L N 4.448 125.749 121.223 0.131 0.000 2.276 170 L HA 0.710 5.055 4.340 0.007 0.000 0.286 170 L C 0.583 177.498 176.870 0.075 0.000 1.061 170 L CA -0.216 54.666 54.840 0.070 0.000 0.807 170 L CB 1.411 43.509 42.059 0.065 0.000 1.177 170 L HN 0.739 nan 8.230 nan 0.000 0.429 171 A N 0.881 123.732 122.820 0.052 0.000 3.045 171 A HA 0.227 4.552 4.320 0.007 0.000 0.244 171 A C 0.869 178.474 177.584 0.035 0.000 0.917 171 A CA -0.221 51.847 52.037 0.051 0.000 1.075 171 A CB -0.152 18.887 19.000 0.064 0.000 1.202 171 A HN 0.737 nan 8.150 nan 0.000 0.486 172 T N -2.593 111.977 114.554 0.026 0.000 3.148 172 T HA 0.439 4.793 4.350 0.007 0.000 0.253 172 T C 1.205 175.911 174.700 0.010 0.000 1.134 172 T CA 0.822 62.932 62.100 0.018 0.000 1.051 172 T CB -0.378 68.500 68.868 0.016 0.000 0.959 172 T HN 2.068 nan 8.240 nan 0.000 0.525 173 G N 0.052 108.853 108.800 0.002 0.000 2.782 173 G HA2 0.226 4.190 3.960 0.007 0.000 0.228 173 G HA3 0.226 4.190 3.960 0.007 0.000 0.228 173 G C 0.086 174.960 174.900 -0.043 0.000 1.372 173 G CA -0.631 44.453 45.100 -0.026 0.000 0.862 173 G HN 0.855 nan 8.290 nan 0.000 0.547 174 G N -1.797 106.933 108.800 -0.116 0.000 2.525 174 G HA2 0.671 4.636 3.960 0.007 0.000 0.287 174 G HA3 0.671 4.636 3.960 0.007 0.000 0.287 174 G C 0.321 175.197 174.900 -0.040 0.000 1.350 174 G CA 0.339 45.331 45.100 -0.179 0.000 1.039 174 G HN 1.810 nan 8.290 nan 0.000 0.513 175 Y N -1.589 118.671 120.300 -0.068 0.000 2.734 175 Y HA 0.386 4.941 4.550 0.008 0.000 0.278 175 Y C 1.744 177.693 175.900 0.083 0.000 1.108 175 Y CA -0.116 57.987 58.100 0.005 0.000 1.211 175 Y CB -0.159 38.289 38.460 -0.020 0.000 1.182 175 Y HN 0.316 nan 8.280 nan 0.000 0.547 176 S N -1.614 114.046 115.700 -0.067 0.000 2.547 176 S HA -0.199 4.275 4.470 0.007 0.000 0.235 176 S C 1.252 175.986 174.600 0.224 0.000 0.980 176 S CA 0.674 58.888 58.200 0.024 0.000 0.941 176 S CB -0.679 62.454 63.200 -0.112 0.000 0.763 176 S HN 0.664 nan 8.310 nan 0.000 0.532 177 Y N 1.680 122.051 120.300 0.118 0.000 2.523 177 Y HA 0.406 4.960 4.550 0.007 0.000 0.279 177 Y C 1.374 177.352 175.900 0.130 0.000 1.139 177 Y CA -0.003 58.163 58.100 0.111 0.000 1.296 177 Y CB -0.089 38.404 38.460 0.056 0.000 1.045 177 Y HN 0.234 nan 8.280 nan 0.000 0.538 178 L N 0.527 121.869 121.223 0.198 0.000 2.693 178 L HA -0.042 4.303 4.340 0.007 0.000 0.242 178 L C -0.798 175.993 176.870 -0.132 0.000 1.157 178 L CA 0.348 55.210 54.840 0.037 0.000 0.929 178 L CB -0.780 41.298 42.059 0.031 0.000 1.103 178 L HN 0.136 nan 8.230 nan 0.000 0.430 179 Y N -1.064 119.243 120.300 0.012 0.000 2.429 179 Y HA 0.103 4.660 4.550 0.011 0.000 0.342 179 Y C 1.279 177.118 175.900 -0.102 0.000 1.004 179 Y CA -0.690 57.485 58.100 0.124 0.000 1.075 179 Y CB 1.558 40.216 38.460 0.330 0.000 1.214 179 Y HN -0.084 nan 8.280 nan 0.000 0.455 180 E N 1.970 122.181 120.200 0.017 0.000 2.114 180 E HA -0.226 4.129 4.350 0.007 0.000 0.199 180 E C -0.726 175.405 176.600 -0.781 0.000 1.008 180 E CA 1.516 57.660 56.400 -0.427 0.000 0.810 180 E CB 0.076 29.465 29.700 -0.519 0.000 0.739 180 E HN 0.588 nan 8.360 nan 0.000 0.456 181 Y N -0.243 119.711 120.300 -0.577 0.000 2.356 181 Y HA 0.380 4.934 4.550 0.007 0.000 0.334 181 Y C -0.262 175.564 175.900 -0.124 0.000 0.958 181 Y CA -0.528 57.223 58.100 -0.582 0.000 1.196 181 Y CB 1.932 39.779 38.460 -1.021 0.000 1.137 181 Y HN -0.188 nan 8.280 nan 0.000 0.485 182 S N 0.694 116.416 115.700 0.036 0.000 2.569 182 S HA 0.424 4.899 4.470 0.007 0.000 0.280 182 S C 0.437 175.164 174.600 0.212 0.000 1.111 182 S CA -0.285 57.996 58.200 0.134 0.000 0.887 182 S CB 1.109 64.313 63.200 0.006 0.000 1.095 182 S HN 0.622 nan 8.310 nan 0.000 0.476 183 S N 1.676 117.517 115.700 0.234 0.000 2.535 183 S HA 0.216 4.690 4.470 0.007 0.000 0.214 183 S C 0.836 175.545 174.600 0.182 0.000 0.980 183 S CA 0.079 58.411 58.200 0.219 0.000 0.907 183 S CB 0.033 63.386 63.200 0.254 0.000 0.790 183 S HN 0.650 nan 8.310 nan 0.000 0.510 184 T N 1.251 115.923 114.554 0.197 0.000 2.876 184 T HA 0.397 4.752 4.350 0.007 0.000 0.277 184 T C -0.790 174.021 174.700 0.186 0.000 0.997 184 T CA -0.664 61.526 62.100 0.151 0.000 0.966 184 T CB 1.112 70.038 68.868 0.097 0.000 1.312 184 T HN 0.355 nan 8.240 nan 0.000 0.598 185 Q N 0.668 120.490 119.800 0.037 0.000 2.260 185 Q HA 0.268 4.612 4.340 0.007 0.000 0.242 185 Q C 1.482 177.189 176.000 -0.487 0.000 0.932 185 Q CA -0.292 55.441 55.803 -0.117 0.000 0.891 185 Q CB 1.188 29.859 28.738 -0.112 0.000 1.222 185 Q HN 0.842 nan 8.270 nan 0.000 0.453 186 S N -0.168 114.996 115.700 -0.893 0.000 2.462 186 S HA -0.209 4.266 4.470 0.007 0.000 0.243 186 S C 1.693 175.884 174.600 -0.682 0.000 1.003 186 S CA 1.734 59.028 58.200 -1.510 0.000 0.970 186 S CB -0.729 61.991 63.200 -0.801 0.000 0.762 186 S HN 0.836 nan 8.310 nan 0.000 0.510 187 T N 0.171 114.508 114.554 -0.362 0.000 2.821 187 T HA -0.046 4.308 4.350 0.007 0.000 0.267 187 T C 0.796 175.434 174.700 -0.104 0.000 1.046 187 T CA 1.056 63.052 62.100 -0.174 0.000 1.139 187 T CB -0.970 67.832 68.868 -0.111 0.000 0.871 187 T HN 0.412 nan 8.240 nan 0.000 0.454 188 N N 2.488 121.135 118.700 -0.089 0.000 3.059 188 N HA 0.212 4.957 4.740 0.007 0.000 0.321 188 N C 0.848 176.433 175.510 0.124 0.000 1.224 188 N CA -0.054 53.011 53.050 0.024 0.000 1.197 188 N CB -0.603 37.908 38.487 0.040 0.000 1.453 188 N HN 0.745 nan 8.380 nan 0.000 0.544 189 I N -3.947 116.680 120.570 0.094 0.000 3.956 189 I HA 0.356 4.530 4.170 0.007 0.000 0.333 189 I C 1.146 177.329 176.117 0.110 0.000 1.302 189 I CA -0.415 60.962 61.300 0.129 0.000 1.122 189 I CB -0.106 37.943 38.000 0.082 0.000 1.013 189 I HN 0.163 nan 8.210 nan 0.000 0.405 190 G N 3.179 112.049 108.800 0.116 0.000 2.225 190 G HA2 -0.323 3.641 3.960 0.007 0.000 0.267 190 G HA3 -0.323 3.641 3.960 0.007 0.000 0.267 190 G C 0.496 175.412 174.900 0.027 0.000 1.024 190 G CA 0.791 45.956 45.100 0.109 0.000 0.784 190 G HN 0.752 nan 8.290 nan 0.000 0.507 191 D N -0.249 120.163 120.400 0.019 0.000 2.224 191 D HA -0.023 4.622 4.640 0.007 0.000 0.205 191 D C 2.191 178.501 176.300 0.017 0.000 0.965 191 D CA 1.335 55.339 54.000 0.006 0.000 0.852 191 D CB -0.996 39.808 40.800 0.007 0.000 0.947 191 D HN 0.562 nan 8.370 nan 0.000 0.494 192 G N 0.844 109.658 108.800 0.023 0.000 2.408 192 G HA2 -0.226 3.739 3.960 0.007 0.000 0.217 192 G HA3 -0.226 3.739 3.960 0.007 0.000 0.217 192 G C 1.631 176.555 174.900 0.041 0.000 1.150 192 G CA 0.773 45.888 45.100 0.025 0.000 0.776 192 G HN 0.256 nan 8.290 nan 0.000 0.542 193 M N 0.710 120.336 119.600 0.044 0.000 2.132 193 M HA 0.081 4.565 4.480 0.007 0.000 0.263 193 M C 2.784 179.123 176.300 0.065 0.000 1.065 193 M CA 1.601 56.935 55.300 0.056 0.000 1.122 193 M CB -0.053 32.574 32.600 0.045 0.000 1.365 193 M HN 0.279 nan 8.290 nan 0.000 0.411 194 A N 0.493 123.329 122.820 0.027 0.000 1.930 194 A HA -0.128 4.197 4.320 0.007 0.000 0.217 194 A C 1.939 179.599 177.584 0.128 0.000 1.175 194 A CA 1.469 53.539 52.037 0.056 0.000 0.627 194 A CB -0.938 18.056 19.000 -0.010 0.000 0.815 194 A HN 0.598 nan 8.150 nan 0.000 0.443 195 I N -0.286 120.332 120.570 0.079 0.000 2.226 195 I HA -0.272 3.903 4.170 0.007 0.000 0.245 195 I C 2.937 179.102 176.117 0.079 0.000 1.100 195 I CA 1.025 62.367 61.300 0.069 0.000 1.374 195 I CB -0.265 37.761 38.000 0.045 0.000 1.057 195 I HN 0.358 nan 8.210 nan 0.000 0.413 196 A N 0.475 123.351 122.820 0.093 0.000 1.930 196 A HA -0.248 4.077 4.320 0.007 0.000 0.217 196 A C 2.213 179.871 177.584 0.124 0.000 1.175 196 A CA 1.319 53.412 52.037 0.094 0.000 0.627 196 A CB -0.906 18.157 19.000 0.104 0.000 0.815 196 A HN 0.444 nan 8.150 nan 0.000 0.443 197 F N 0.853 120.815 119.950 0.020 0.000 2.134 197 F HA -0.122 4.410 4.527 0.008 0.000 0.299 197 F C 2.026 177.839 175.800 0.021 0.000 1.097 197 F CA 2.021 60.037 58.000 0.026 0.000 1.264 197 F CB -0.173 38.833 39.000 0.009 0.000 1.001 197 F HN 0.117 nan 8.300 nan 0.000 0.479 198 K N -0.193 120.214 120.400 0.012 0.000 2.362 198 K HA -0.005 4.319 4.320 0.007 0.000 0.200 198 K C 1.709 178.245 176.600 -0.106 0.000 1.046 198 K CA 0.810 57.049 56.287 -0.081 0.000 0.952 198 K CB -0.298 32.216 32.500 0.023 0.000 0.753 198 K HN 0.315 nan 8.250 nan 0.000 0.466 199 A N 0.189 122.967 122.820 -0.070 0.000 2.307 199 A HA 0.281 4.605 4.320 0.007 0.000 0.218 199 A C 1.143 178.673 177.584 -0.090 0.000 1.228 199 A CA 0.554 52.555 52.037 -0.060 0.000 0.857 199 A CB -0.015 18.974 19.000 -0.018 0.000 0.897 199 A HN 0.348 nan 8.150 nan 0.000 0.495 200 G N -1.105 107.600 108.800 -0.158 0.000 2.144 200 G HA2 -0.196 3.769 3.960 0.007 0.000 0.218 200 G HA3 -0.196 3.769 3.960 0.007 0.000 0.218 200 G C 0.252 175.102 174.900 -0.084 0.000 0.988 200 G CA 0.188 45.195 45.100 -0.154 0.000 0.659 200 G HN 0.592 nan 8.290 nan 0.000 0.522 201 T N 1.099 115.635 114.554 -0.030 0.000 2.897 201 T HA 0.566 4.920 4.350 0.007 0.000 0.294 201 T C 0.877 175.673 174.700 0.159 0.000 1.004 201 T CA -0.036 62.104 62.100 0.066 0.000 1.106 201 T CB 1.720 70.651 68.868 0.104 0.000 0.949 201 T HN 0.295 nan 8.240 nan 0.000 0.520 202 I N 3.165 123.834 120.570 0.166 0.000 2.395 202 I HA 0.292 4.466 4.170 0.007 0.000 0.289 202 I C -0.004 176.302 176.117 0.315 0.000 1.023 202 I CA -0.369 61.077 61.300 0.244 0.000 1.350 202 I CB 0.537 38.612 38.000 0.123 0.000 1.409 202 I HN 0.317 nan 8.210 nan 0.000 0.507 203 L N 6.006 127.475 121.223 0.409 0.000 2.322 203 L HA 0.932 5.276 4.340 0.007 0.000 0.269 203 L C -0.129 176.947 176.870 0.344 0.000 1.012 203 L CA -0.651 54.389 54.840 0.333 0.000 0.815 203 L CB 1.824 44.029 42.059 0.243 0.000 1.295 203 L HN 0.700 nan 8.230 nan 0.000 0.438 204 A N -0.150 122.796 122.820 0.209 0.000 2.610 204 A HA 0.510 4.835 4.320 0.007 0.000 0.291 204 A C -1.042 176.567 177.584 0.040 0.000 1.086 204 A CA -0.467 51.580 52.037 0.017 0.000 0.677 204 A CB 1.295 20.161 19.000 -0.223 0.000 1.278 204 A HN 0.798 nan 8.150 nan 0.000 0.414 205 D N 0.265 120.656 120.400 -0.016 0.000 2.811 205 D HA -0.162 4.483 4.640 0.007 0.000 0.231 205 D C 1.047 177.427 176.300 0.134 0.000 1.157 205 D CA 1.167 55.248 54.000 0.136 0.000 0.716 205 D CB -0.691 40.261 40.800 0.253 0.000 1.077 205 D HN 0.516 nan 8.370 nan 0.000 0.428 206 M N -0.208 119.449 119.600 0.094 0.000 2.279 206 M HA -0.140 4.344 4.480 0.007 0.000 0.264 206 M C 2.171 178.517 176.300 0.077 0.000 1.062 206 M CA 1.342 56.721 55.300 0.132 0.000 1.099 206 M CB -0.548 32.089 32.600 0.061 0.000 1.394 206 M HN 0.262 nan 8.290 nan 0.000 0.426 207 E N -0.180 119.936 120.200 -0.141 0.000 2.427 207 E HA -0.106 4.248 4.350 0.007 0.000 0.196 207 E C -0.093 176.332 176.600 -0.292 0.000 1.028 207 E CA 0.425 56.654 56.400 -0.286 0.000 0.864 207 E CB -0.437 28.877 29.700 -0.645 0.000 0.813 207 E HN 0.338 nan 8.360 nan 0.000 0.514 208 F N 2.014 121.984 119.950 0.033 0.000 2.573 208 F HA 0.228 4.777 4.527 0.036 0.000 0.349 208 F C -0.064 175.733 175.800 -0.005 0.000 1.213 208 F CA -0.723 57.303 58.000 0.043 0.000 1.300 208 F CB 0.612 39.630 39.000 0.031 0.000 1.661 208 F HN -0.284 nan 8.300 nan 0.000 0.616 209 V N 2.026 121.995 119.914 0.093 0.000 2.432 209 V HA 0.200 4.324 4.120 0.007 0.000 0.275 209 V C 0.149 176.091 176.094 -0.253 0.000 1.043 209 V CA -0.722 61.467 62.300 -0.184 0.000 0.925 209 V CB 1.367 32.999 31.823 -0.319 0.000 0.985 209 V HN 0.495 nan 8.190 nan 0.000 0.466 210 Q N 3.664 123.319 119.800 -0.242 0.000 2.243 210 Q HA 0.527 4.872 4.340 0.007 0.000 0.252 210 Q C -1.541 174.273 176.000 -0.309 0.000 0.909 210 Q CA -0.382 55.360 55.803 -0.102 0.000 0.922 210 Q CB 1.006 29.800 28.738 0.094 0.000 1.215 210 Q HN 0.621 nan 8.270 nan 0.000 0.427 211 F N 1.398 121.366 119.950 0.030 0.000 2.507 211 F HA 0.326 4.853 4.527 0.001 0.000 0.327 211 F C 0.201 176.017 175.800 0.027 0.000 1.068 211 F CA -0.857 57.169 58.000 0.042 0.000 0.965 211 F CB 1.413 40.396 39.000 -0.029 0.000 1.192 211 F HN 0.532 nan 8.300 nan 0.000 0.476 212 H N 4.622 123.759 119.070 0.111 0.000 2.476 212 H HA 0.255 4.819 4.556 0.012 0.000 0.328 212 H C -1.962 173.359 175.328 -0.010 0.000 1.073 212 H CA -2.372 53.618 56.048 -0.096 0.000 1.229 212 H CB 2.315 31.849 29.762 -0.379 0.000 1.432 212 H HN 0.287 nan 8.280 nan 0.000 0.477 213 P HA -0.098 nan 4.420 nan 0.000 0.216 213 P C 0.306 177.633 177.300 0.046 0.000 1.153 213 P CA 1.013 64.099 63.100 -0.024 0.000 0.848 213 P CB 0.294 31.916 31.700 -0.131 0.000 0.787 214 T N -1.580 113.051 114.554 0.128 0.000 2.977 214 T HA 0.574 4.929 4.350 0.007 0.000 0.346 214 T C -0.521 174.110 174.700 -0.115 0.000 1.140 214 T CA -0.728 61.377 62.100 0.007 0.000 1.040 214 T CB 0.592 69.449 68.868 -0.018 0.000 1.046 214 T HN -0.218 nan 8.240 nan 0.000 0.494 215 V N 2.333 122.027 119.914 -0.367 0.000 2.823 215 V HA 0.847 4.972 4.120 0.007 0.000 0.312 215 V C 0.253 175.744 176.094 -1.005 0.000 1.072 215 V CA -0.772 61.157 62.300 -0.618 0.000 0.937 215 V CB 2.023 33.525 31.823 -0.535 0.000 1.013 215 V HN 0.955 nan 8.190 nan 0.000 0.430 216 T N 0.784 114.970 114.554 -0.615 0.000 2.887 216 T HA 0.609 4.964 4.350 0.007 0.000 0.292 216 T C -0.518 174.172 174.700 -0.018 0.000 1.087 216 T CA -0.181 61.689 62.100 -0.384 0.000 1.009 216 T CB 1.916 70.734 68.868 -0.084 0.000 1.203 216 T HN 0.819 nan 8.240 nan 0.000 0.518 217 S N 2.697 118.526 115.700 0.215 0.000 2.539 217 S HA 0.362 4.837 4.470 0.007 0.000 0.185 217 S C -0.489 174.191 174.600 0.134 0.000 1.181 217 S CA -0.581 57.780 58.200 0.268 0.000 1.216 217 S CB -0.660 62.775 63.200 0.393 0.000 1.476 217 S HN 0.625 nan 8.310 nan 0.000 0.395 218 L N 2.515 123.751 121.223 0.023 0.000 2.559 218 L HA 0.183 4.527 4.340 0.007 0.000 0.274 218 L C 0.468 177.122 176.870 -0.360 0.000 1.205 218 L CA 0.191 54.888 54.840 -0.240 0.000 0.907 218 L CB 0.041 41.781 42.059 -0.531 0.000 1.153 218 L HN 0.523 nan 8.230 nan 0.000 0.490 219 D N 3.160 123.495 120.400 -0.108 0.000 2.882 219 D HA -0.227 4.417 4.640 0.007 0.000 0.229 219 D C 1.169 177.501 176.300 0.053 0.000 1.167 219 D CA 1.180 55.188 54.000 0.014 0.000 0.759 219 D CB -0.811 40.073 40.800 0.140 0.000 1.088 219 D HN 1.144 nan 8.370 nan 0.000 0.425 220 G N 0.409 109.240 108.800 0.051 0.000 2.199 220 G HA2 -0.362 3.602 3.960 0.007 0.000 0.254 220 G HA3 -0.362 3.602 3.960 0.007 0.000 0.254 220 G C 0.086 175.069 174.900 0.138 0.000 0.982 220 G CA 0.476 45.631 45.100 0.093 0.000 0.632 220 G HN 0.542 nan 8.290 nan 0.000 0.529 221 E N 1.085 121.378 120.200 0.154 0.000 2.052 221 E HA 0.445 4.799 4.350 0.007 0.000 0.283 221 E C 0.529 177.306 176.600 0.295 0.000 1.071 221 E CA -0.536 56.024 56.400 0.267 0.000 0.851 221 E CB 0.683 30.653 29.700 0.449 0.000 1.066 221 E HN 0.155 nan 8.360 nan 0.000 0.396 222 V N 5.739 125.793 119.914 0.232 0.000 2.655 222 V HA 0.113 4.238 4.120 0.007 0.000 0.300 222 V C -0.164 176.011 176.094 0.135 0.000 1.044 222 V CA 0.355 62.770 62.300 0.191 0.000 1.095 222 V CB 0.060 31.990 31.823 0.178 0.000 0.952 222 V HN 0.518 nan 8.190 nan 0.000 0.485 223 F N 5.149 124.958 119.950 -0.235 0.000 2.588 223 F HA 0.560 5.094 4.527 0.011 0.000 0.318 223 F C -0.665 174.887 175.800 -0.414 0.000 1.155 223 F CA -0.848 56.880 58.000 -0.452 0.000 0.967 223 F CB 1.317 39.617 39.000 -1.166 0.000 1.236 223 F HN 0.294 nan 8.300 nan 0.000 0.455 224 L N 6.520 127.160 121.223 -0.971 0.000 2.331 224 L HA 0.341 4.686 4.340 0.007 0.000 0.278 224 L C -0.628 175.677 176.870 -0.942 0.000 1.106 224 L CA -0.533 53.752 54.840 -0.925 0.000 0.824 224 L CB 0.955 42.505 42.059 -0.848 0.000 1.142 224 L HN 0.544 nan 8.230 nan 0.000 0.443 225 L N 3.278 124.203 121.223 -0.497 0.000 2.264 225 L HA 0.240 4.584 4.340 0.007 0.000 0.287 225 L C 0.724 177.539 176.870 -0.092 0.000 1.039 225 L CA -0.197 54.508 54.840 -0.226 0.000 0.829 225 L CB 1.395 43.396 42.059 -0.096 0.000 1.211 225 L HN 0.594 nan 8.230 nan 0.000 0.427 226 T N 0.841 115.345 114.554 -0.083 0.000 2.906 226 T HA -0.047 4.307 4.350 0.007 0.000 0.320 226 T C 1.360 176.064 174.700 0.007 0.000 1.088 226 T CA 0.084 62.188 62.100 0.006 0.000 1.120 226 T CB 0.630 69.533 68.868 0.058 0.000 1.000 226 T HN 0.835 nan 8.240 nan 0.000 0.550 227 E N 1.656 121.862 120.200 0.009 0.000 2.268 227 E HA -0.086 4.268 4.350 0.007 0.000 0.195 227 E C 1.767 178.386 176.600 0.032 0.000 0.995 227 E CA 1.187 57.581 56.400 -0.011 0.000 0.836 227 E CB -0.499 29.182 29.700 -0.032 0.000 0.763 227 E HN 0.663 nan 8.360 nan 0.000 0.491 228 T N 1.752 116.367 114.554 0.101 0.000 2.849 228 T HA -0.119 4.235 4.350 0.007 0.000 0.270 228 T C 1.754 176.603 174.700 0.248 0.000 1.066 228 T CA 1.092 63.319 62.100 0.212 0.000 1.130 228 T CB -0.220 68.857 68.868 0.349 0.000 0.864 228 T HN 0.164 nan 8.240 nan 0.000 0.481 229 L N 0.245 121.474 121.223 0.009 0.000 2.046 229 L HA -0.120 4.224 4.340 0.007 0.000 0.208 229 L C 2.889 179.725 176.870 -0.058 0.000 1.077 229 L CA 1.501 56.188 54.840 -0.254 0.000 0.747 229 L CB -0.457 41.385 42.059 -0.361 0.000 0.896 229 L HN 0.164 nan 8.230 nan 0.000 0.432 230 R N -0.231 120.249 120.500 -0.034 0.000 2.075 230 R HA -0.085 4.259 4.340 0.007 0.000 0.232 230 R C 2.396 178.706 176.300 0.018 0.000 1.126 230 R CA 1.210 57.294 56.100 -0.026 0.000 0.963 230 R CB -0.754 29.517 30.300 -0.049 0.000 0.858 230 R HN 0.422 nan 8.270 nan 0.000 0.435 231 G N 1.007 109.835 108.800 0.047 0.000 2.462 231 G HA2 -0.223 3.741 3.960 0.007 0.000 0.220 231 G HA3 -0.223 3.741 3.960 0.007 0.000 0.220 231 G C 1.149 176.103 174.900 0.090 0.000 1.121 231 G CA 0.503 45.640 45.100 0.062 0.000 0.758 231 G HN 0.203 nan 8.290 nan 0.000 0.559 232 E N -0.034 120.252 120.200 0.143 0.000 2.489 232 E HA 0.198 4.552 4.350 0.007 0.000 0.193 232 E C 1.752 178.432 176.600 0.133 0.000 1.057 232 E CA 0.609 57.118 56.400 0.182 0.000 0.866 232 E CB 0.384 30.310 29.700 0.377 0.000 0.916 232 E HN 0.475 nan 8.360 nan 0.000 0.500 233 G N 0.578 109.425 108.800 0.078 0.000 2.260 233 G HA2 -0.180 3.784 3.960 0.007 0.000 0.179 233 G HA3 -0.180 3.784 3.960 0.007 0.000 0.179 233 G C 0.532 175.442 174.900 0.017 0.000 1.002 233 G CA -0.157 44.975 45.100 0.053 0.000 0.677 233 G HN 0.424 nan 8.290 nan 0.000 0.486 234 A N 0.409 123.223 122.820 -0.010 0.000 2.540 234 A HA 0.560 4.884 4.320 0.007 0.000 0.239 234 A C 0.478 178.029 177.584 -0.054 0.000 1.061 234 A CA 0.778 52.786 52.037 -0.047 0.000 0.758 234 A CB 0.160 19.109 19.000 -0.086 0.000 0.991 234 A HN 0.529 nan 8.150 nan 0.000 0.502 235 Q N 0.824 120.592 119.800 -0.054 0.000 2.345 235 Q HA 0.638 4.982 4.340 0.007 0.000 0.268 235 Q C -1.108 174.838 176.000 -0.090 0.000 1.054 235 Q CA -0.421 55.335 55.803 -0.078 0.000 0.835 235 Q CB 2.366 31.075 28.738 -0.048 0.000 1.339 235 Q HN 0.716 nan 8.270 nan 0.000 0.447 236 I N 3.950 124.418 120.570 -0.171 0.000 2.378 236 I HA 0.518 4.693 4.170 0.007 0.000 0.291 236 I C -0.212 175.766 176.117 -0.232 0.000 0.992 236 I CA -0.713 60.481 61.300 -0.177 0.000 1.154 236 I CB 1.076 38.915 38.000 -0.268 0.000 1.315 236 I HN 0.569 nan 8.210 nan 0.000 0.448 237 I N 2.794 123.375 120.570 0.018 0.000 3.191 237 I HA 0.605 4.779 4.170 0.007 0.000 0.313 237 I C -1.189 175.222 176.117 0.490 0.000 1.193 237 I CA -0.968 60.425 61.300 0.156 0.000 0.968 237 I CB 2.206 40.274 38.000 0.113 0.000 1.262 237 I HN 0.484 nan 8.210 nan 0.000 0.456 238 N N 0.884 119.870 118.700 0.477 0.000 2.566 238 N HA 0.199 4.943 4.740 0.007 0.000 0.299 238 N C 0.661 176.377 175.510 0.344 0.000 1.277 238 N CA -0.352 52.911 53.050 0.355 0.000 0.965 238 N CB 0.116 38.620 38.487 0.028 0.000 1.142 238 N HN 0.735 nan 8.380 nan 0.000 0.596 239 E N -0.537 119.870 120.200 0.345 0.000 2.333 239 E HA -0.186 4.168 4.350 0.007 0.000 0.198 239 E C -0.185 176.486 176.600 0.118 0.000 1.007 239 E CA 1.044 57.601 56.400 0.262 0.000 0.845 239 E CB -0.618 29.252 29.700 0.283 0.000 0.766 239 E HN 0.547 nan 8.360 nan 0.000 0.507 240 N N 0.814 119.582 118.700 0.114 0.000 2.398 240 N HA 0.065 4.810 4.740 0.007 0.000 0.188 240 N C 0.873 176.414 175.510 0.052 0.000 1.122 240 N CA 0.911 54.003 53.050 0.070 0.000 0.866 240 N CB 0.704 39.230 38.487 0.065 0.000 0.970 240 N HN 0.445 nan 8.380 nan 0.000 0.462 241 G N 1.428 110.265 108.800 0.062 0.000 2.147 241 G HA2 -0.288 3.676 3.960 0.007 0.000 0.244 241 G HA3 -0.288 3.676 3.960 0.007 0.000 0.244 241 G C -0.127 174.809 174.900 0.060 0.000 1.005 241 G CA 0.252 45.379 45.100 0.044 0.000 0.713 241 G HN 0.497 nan 8.290 nan 0.000 0.515 242 E N -0.032 120.223 120.200 0.091 0.000 2.216 242 E HA 0.500 4.854 4.350 0.007 0.000 0.279 242 E C 0.517 177.178 176.600 0.101 0.000 0.997 242 E CA -1.093 55.365 56.400 0.097 0.000 0.817 242 E CB 0.519 30.276 29.700 0.095 0.000 1.096 242 E HN 0.315 nan 8.360 nan 0.000 0.393 243 R N 4.719 125.239 120.500 0.033 0.000 4.071 243 R HA 0.109 4.453 4.340 0.007 0.000 0.220 243 R C 0.618 176.809 176.300 -0.182 0.000 1.614 243 R CA -0.192 55.818 56.100 -0.149 0.000 1.505 243 R CB -0.434 29.823 30.300 -0.072 0.000 1.384 243 R HN 0.567 nan 8.270 nan 0.000 0.758 244 F N -0.898 119.031 119.950 -0.036 0.000 2.287 244 F HA -0.223 4.307 4.527 0.006 0.000 0.301 244 F C 1.274 177.059 175.800 -0.025 0.000 1.069 244 F CA 0.883 58.866 58.000 -0.028 0.000 1.372 244 F CB -0.546 38.406 39.000 -0.081 0.000 1.056 244 F HN 0.166 nan 8.300 nan 0.000 0.523 245 L N -0.744 120.121 121.223 -0.596 0.000 2.089 245 L HA -0.245 4.100 4.340 0.007 0.000 0.213 245 L C 2.454 179.252 176.870 -0.120 0.000 1.079 245 L CA 1.417 56.039 54.840 -0.364 0.000 0.758 245 L CB -0.950 40.740 42.059 -0.614 0.000 0.891 245 L HN 0.134 nan 8.230 nan 0.000 0.433 246 F N 0.427 120.360 119.950 -0.029 0.000 2.202 246 F HA -0.189 4.342 4.527 0.007 0.000 0.301 246 F C 2.367 178.197 175.800 0.050 0.000 1.082 246 F CA 0.975 58.979 58.000 0.007 0.000 1.313 246 F CB -0.813 38.180 39.000 -0.011 0.000 1.024 246 F HN 0.206 nan 8.300 nan 0.000 0.495 247 N N -1.476 117.381 118.700 0.262 0.000 2.520 247 N HA -0.201 4.543 4.740 0.007 0.000 0.185 247 N C 1.493 177.133 175.510 0.217 0.000 1.068 247 N CA 0.900 54.075 53.050 0.209 0.000 0.911 247 N CB -0.332 38.276 38.487 0.201 0.000 0.961 247 N HN 0.370 nan 8.380 nan 0.000 0.446 248 Y N 0.051 120.403 120.300 0.086 0.000 2.558 248 Y HA 0.221 4.773 4.550 0.003 0.000 0.273 248 Y C -0.152 175.769 175.900 0.034 0.000 1.100 248 Y CA 0.155 58.284 58.100 0.049 0.000 1.276 248 Y CB 0.929 39.411 38.460 0.037 0.000 1.196 248 Y HN -0.187 nan 8.280 nan 0.000 0.527 249 D N -0.420 120.048 120.400 0.113 0.000 2.937 249 D HA 0.133 4.777 4.640 0.007 0.000 0.215 249 D C -0.423 175.967 176.300 0.149 0.000 1.274 249 D CA -0.271 53.762 54.000 0.054 0.000 0.869 249 D CB 1.819 42.653 40.800 0.056 0.000 1.675 249 D HN 0.073 nan 8.370 nan 0.000 0.538 250 K N 1.435 121.919 120.400 0.140 0.000 2.515 250 K HA 0.016 4.341 4.320 0.007 0.000 0.196 250 K C 1.490 178.264 176.600 0.290 0.000 1.038 250 K CA 0.451 56.871 56.287 0.223 0.000 0.967 250 K CB 0.448 33.000 32.500 0.086 0.000 0.780 250 K HN 0.180 nan 8.250 nan 0.000 0.483 251 R N 0.309 120.918 120.500 0.182 0.000 2.299 251 R HA 0.020 4.364 4.340 0.007 0.000 0.197 251 R C 1.251 177.610 176.300 0.098 0.000 0.971 251 R CA 0.366 56.550 56.100 0.140 0.000 1.030 251 R CB 0.006 30.341 30.300 0.058 0.000 0.932 251 R HN 0.298 nan 8.270 nan 0.000 0.477 252 G N 1.879 110.659 108.800 -0.033 0.000 2.634 252 G HA2 -0.425 3.539 3.960 0.007 0.000 0.309 252 G HA3 -0.425 3.539 3.960 0.007 0.000 0.309 252 G C 0.508 175.184 174.900 -0.374 0.000 1.265 252 G CA 0.725 45.451 45.100 -0.624 0.000 0.998 252 G HN 0.370 nan 8.290 nan 0.000 0.551 253 E N 0.601 120.571 120.200 -0.382 0.000 2.463 253 E HA 0.122 4.477 4.350 0.007 0.000 0.201 253 E C 2.267 178.793 176.600 -0.123 0.000 1.045 253 E CA 0.688 56.949 56.400 -0.232 0.000 0.872 253 E CB -0.098 29.484 29.700 -0.197 0.000 0.797 253 E HN 0.457 nan 8.360 nan 0.000 0.538 254 L N -0.185 120.989 121.223 -0.080 0.000 2.628 254 L HA 0.314 4.658 4.340 0.007 0.000 0.229 254 L C 0.746 177.602 176.870 -0.024 0.000 1.137 254 L CA -0.574 54.248 54.840 -0.030 0.000 0.909 254 L CB -0.102 41.961 42.059 0.008 0.000 1.137 254 L HN 0.014 nan 8.230 nan 0.000 0.470 255 A N 0.485 123.280 122.820 -0.041 0.000 2.304 255 A HA 0.522 4.847 4.320 0.007 0.000 0.271 255 A C -2.197 175.368 177.584 -0.032 0.000 1.091 255 A CA -1.140 50.884 52.037 -0.022 0.000 0.812 255 A CB -0.138 18.854 19.000 -0.013 0.000 1.056 255 A HN -0.046 nan 8.150 nan 0.000 0.489 256 P HA 0.064 nan 4.420 nan 0.000 0.269 256 P C 0.688 177.957 177.300 -0.052 0.000 1.211 256 P CA -0.095 62.987 63.100 -0.030 0.000 0.781 256 P CB 0.409 32.101 31.700 -0.013 0.000 0.877 257 R N 1.241 121.697 120.500 -0.073 0.000 2.143 257 R HA -0.235 4.110 4.340 0.007 0.000 0.239 257 R C 1.493 177.742 176.300 -0.086 0.000 1.126 257 R CA 2.200 58.233 56.100 -0.111 0.000 0.927 257 R CB -1.010 29.207 30.300 -0.138 0.000 0.860 257 R HN 0.541 nan 8.270 nan 0.000 0.433 258 D N 0.255 120.622 120.400 -0.056 0.000 2.190 258 D HA -0.146 4.498 4.640 0.007 0.000 0.200 258 D C 1.878 178.124 176.300 -0.090 0.000 0.992 258 D CA 0.990 54.955 54.000 -0.058 0.000 0.854 258 D CB -0.166 40.620 40.800 -0.023 0.000 0.936 258 D HN 0.169 nan 8.370 nan 0.000 0.462 259 I N 0.205 120.745 120.570 -0.049 0.000 2.179 259 I HA -0.191 3.983 4.170 0.007 0.000 0.242 259 I C 2.351 178.451 176.117 -0.028 0.000 1.088 259 I CA 0.670 61.976 61.300 0.010 0.000 1.357 259 I CB -0.893 37.135 38.000 0.046 0.000 1.051 259 I HN 0.043 nan 8.210 nan 0.000 0.409 260 L N 0.453 121.641 121.223 -0.059 0.000 2.056 260 L HA -0.145 4.200 4.340 0.007 0.000 0.207 260 L C 2.712 179.525 176.870 -0.096 0.000 1.078 260 L CA 1.483 56.277 54.840 -0.077 0.000 0.749 260 L CB -0.724 41.283 42.059 -0.087 0.000 0.901 260 L HN 0.105 nan 8.230 nan 0.000 0.433 261 S N -0.691 114.944 115.700 -0.109 0.000 2.365 261 S HA -0.216 4.259 4.470 0.007 0.000 0.225 261 S C 2.040 176.521 174.600 -0.199 0.000 1.039 261 S CA 1.350 59.476 58.200 -0.124 0.000 1.033 261 S CB -0.278 62.844 63.200 -0.129 0.000 0.887 261 S HN 0.388 nan 8.310 nan 0.000 0.447 262 R N 1.082 121.413 120.500 -0.281 0.000 2.075 262 R HA 0.022 4.366 4.340 0.007 0.000 0.232 262 R C 2.607 178.599 176.300 -0.514 0.000 1.126 262 R CA 1.259 57.127 56.100 -0.387 0.000 0.963 262 R CB -0.540 29.479 30.300 -0.468 0.000 0.858 262 R HN 0.414 nan 8.270 nan 0.000 0.435 263 A N 1.423 123.857 122.820 -0.643 0.000 1.898 263 A HA -0.100 4.224 4.320 0.007 0.000 0.216 263 A C 2.178 179.675 177.584 -0.144 0.000 1.181 263 A CA 1.082 52.774 52.037 -0.575 0.000 0.620 263 A CB -0.417 18.415 19.000 -0.279 0.000 0.819 263 A HN 0.158 nan 8.150 nan 0.000 0.442 264 I N -1.960 118.602 120.570 -0.013 0.000 2.315 264 I HA -0.227 3.947 4.170 0.007 0.000 0.248 264 I C 2.455 178.553 176.117 -0.031 0.000 1.117 264 I CA 1.489 62.827 61.300 0.062 0.000 1.404 264 I CB -0.381 37.678 38.000 0.100 0.000 1.071 264 I HN 0.530 nan 8.210 nan 0.000 0.419 265 Y N 1.892 122.078 120.300 -0.190 0.000 2.097 265 Y HA -0.257 4.300 4.550 0.011 0.000 0.282 265 Y C 2.352 178.131 175.900 -0.202 0.000 1.152 265 Y CA 1.600 59.573 58.100 -0.211 0.000 1.136 265 Y CB -0.392 37.853 38.460 -0.358 0.000 0.975 265 Y HN 0.014 nan 8.280 nan 0.000 0.498 266 I N -0.028 120.387 120.570 -0.258 0.000 2.163 266 I HA -0.291 3.883 4.170 0.007 0.000 0.243 266 I C 2.392 178.349 176.117 -0.266 0.000 1.085 266 I CA 1.838 62.956 61.300 -0.303 0.000 1.347 266 I CB -0.453 37.416 38.000 -0.219 0.000 1.044 266 I HN 0.211 nan 8.210 nan 0.000 0.408 267 E N 1.053 121.081 120.200 -0.285 0.000 2.085 267 E HA -0.238 4.116 4.350 0.007 0.000 0.194 267 E C 2.205 178.677 176.600 -0.214 0.000 0.994 267 E CA 1.745 57.934 56.400 -0.351 0.000 0.801 267 E CB -0.162 28.997 29.700 -0.901 0.000 0.743 267 E HN 0.346 nan 8.360 nan 0.000 0.453 268 M N -0.560 118.910 119.600 -0.216 0.000 2.175 268 M HA -0.089 4.395 4.480 0.007 0.000 0.264 268 M C 2.066 178.269 176.300 -0.161 0.000 1.063 268 M CA 0.983 56.196 55.300 -0.145 0.000 1.119 268 M CB -0.135 32.414 32.600 -0.085 0.000 1.377 268 M HN 0.144 nan 8.290 nan 0.000 0.415 269 L N -0.093 120.972 121.223 -0.263 0.000 2.265 269 L HA -0.199 4.146 4.340 0.007 0.000 0.215 269 L C 1.823 178.580 176.870 -0.188 0.000 1.117 269 L CA 1.125 55.806 54.840 -0.266 0.000 0.782 269 L CB -0.439 41.361 42.059 -0.431 0.000 0.914 269 L HN 0.296 nan 8.230 nan 0.000 0.441 270 K N -0.458 119.833 120.400 -0.182 0.000 2.444 270 K HA 0.150 4.474 4.320 0.007 0.000 0.193 270 K C 1.200 177.622 176.600 -0.295 0.000 1.024 270 K CA 0.574 56.749 56.287 -0.187 0.000 1.077 270 K CB 0.490 32.922 32.500 -0.115 0.000 0.833 270 K HN 0.355 nan 8.250 nan 0.000 0.517 271 G N 1.475 110.125 108.800 -0.250 0.000 2.176 271 G HA2 -0.189 3.775 3.960 0.007 0.000 0.232 271 G HA3 -0.189 3.775 3.960 0.007 0.000 0.232 271 G C -0.142 174.597 174.900 -0.268 0.000 0.986 271 G CA -0.377 44.578 45.100 -0.242 0.000 0.643 271 G HN 0.316 nan 8.290 nan 0.000 0.522 272 H N 0.435 119.439 119.070 -0.109 0.000 2.547 272 H HA 0.529 5.090 4.556 0.007 0.000 0.362 272 H C 0.260 175.531 175.328 -0.095 0.000 1.181 272 H CA 0.195 56.182 56.048 -0.102 0.000 1.376 272 H CB 1.007 30.654 29.762 -0.193 0.000 1.488 272 H HN 0.182 nan 8.280 nan 0.000 0.583 273 K N 1.055 121.525 120.400 0.116 0.000 2.206 273 K HA 0.380 4.704 4.320 0.007 0.000 0.264 273 K C -0.772 175.788 176.600 -0.067 0.000 0.967 273 K CA -0.536 55.742 56.287 -0.015 0.000 0.844 273 K CB 1.803 34.351 32.500 0.079 0.000 1.099 273 K HN 0.180 nan 8.250 nan 0.000 0.441 274 V N 4.028 123.792 119.914 -0.251 0.000 2.532 274 V HA 0.548 4.672 4.120 0.007 0.000 0.295 274 V C -0.651 175.191 176.094 -0.419 0.000 1.041 274 V CA -0.686 61.554 62.300 -0.100 0.000 0.926 274 V CB 0.511 32.358 31.823 0.040 0.000 0.992 274 V HN 0.543 nan 8.190 nan 0.000 0.457 275 F N 3.055 123.079 119.950 0.123 0.000 2.613 275 F HA 0.654 5.186 4.527 0.008 0.000 0.314 275 F C -0.269 175.549 175.800 0.030 0.000 1.075 275 F CA -0.667 57.375 58.000 0.070 0.000 0.945 275 F CB 2.038 41.081 39.000 0.071 0.000 1.310 275 F HN 0.324 nan 8.300 nan 0.000 0.467 276 I N 1.551 122.233 120.570 0.188 0.000 2.474 276 I HA 0.395 4.569 4.170 0.007 0.000 0.294 276 I C -1.501 174.657 176.117 0.069 0.000 1.005 276 I CA -0.417 60.925 61.300 0.069 0.000 1.113 276 I CB 1.396 39.395 38.000 -0.001 0.000 1.289 276 I HN 0.514 nan 8.210 nan 0.000 0.436 277 D N 7.231 127.644 120.400 0.021 0.000 2.408 277 D HA 0.324 4.968 4.640 0.007 0.000 0.243 277 D C -0.079 176.198 176.300 -0.038 0.000 1.075 277 D CA -0.266 53.736 54.000 0.003 0.000 0.832 277 D CB 1.724 42.525 40.800 0.002 0.000 1.162 277 D HN 0.541 nan 8.370 nan 0.000 0.515 278 L N 2.706 123.886 121.223 -0.072 0.000 2.728 278 L HA 0.070 4.414 4.340 0.007 0.000 0.238 278 L C 2.089 178.902 176.870 -0.095 0.000 1.143 278 L CA -0.101 54.650 54.840 -0.148 0.000 0.937 278 L CB 0.132 41.970 42.059 -0.368 0.000 1.225 278 L HN 0.312 nan 8.230 nan 0.000 0.507 279 S N -0.425 115.258 115.700 -0.029 0.000 2.469 279 S HA -0.136 4.339 4.470 0.007 0.000 0.238 279 S C 1.675 176.301 174.600 0.044 0.000 0.998 279 S CA 0.812 59.022 58.200 0.016 0.000 0.957 279 S CB -0.159 63.037 63.200 -0.007 0.000 0.764 279 S HN 0.448 nan 8.310 nan 0.000 0.514 280 K N 0.342 120.762 120.400 0.034 0.000 2.367 280 K HA 0.354 4.679 4.320 0.007 0.000 0.194 280 K C -0.092 176.558 176.600 0.083 0.000 1.027 280 K CA -0.091 56.228 56.287 0.053 0.000 1.075 280 K CB 0.113 32.636 32.500 0.038 0.000 0.845 280 K HN 0.441 nan 8.250 nan 0.000 0.529 281 I N 2.897 123.528 120.570 0.102 0.000 2.505 281 I HA -0.037 4.137 4.170 0.007 0.000 0.287 281 I C 0.501 176.742 176.117 0.208 0.000 1.104 281 I CA -0.017 61.391 61.300 0.179 0.000 1.387 281 I CB 0.294 38.457 38.000 0.273 0.000 1.404 281 I HN 0.169 nan 8.210 nan 0.000 0.528 282 E N 7.225 127.526 120.200 0.168 0.000 2.338 282 E HA -0.009 4.346 4.350 0.007 0.000 0.272 282 E C -0.403 176.284 176.600 0.145 0.000 1.029 282 E CA -0.367 56.118 56.400 0.141 0.000 0.872 282 E CB 0.529 30.285 29.700 0.095 0.000 1.015 282 E HN 0.556 nan 8.360 nan 0.000 0.417 283 D N 3.571 124.051 120.400 0.134 0.000 2.699 283 D HA -0.250 4.394 4.640 0.007 0.000 0.239 283 D C 0.221 176.574 176.300 0.088 0.000 1.136 283 D CA 0.695 54.747 54.000 0.087 0.000 0.668 283 D CB -1.405 39.412 40.800 0.027 0.000 1.060 283 D HN 0.514 nan 8.370 nan 0.000 0.429 284 F N 1.056 121.006 119.950 0.000 0.000 2.043 284 F HA -0.223 4.308 4.527 0.006 0.000 0.297 284 F C 2.178 177.940 175.800 -0.062 0.000 1.121 284 F CA 2.283 60.273 58.000 -0.016 0.000 1.199 284 F CB -0.102 38.727 39.000 -0.285 0.000 0.968 284 F HN 0.033 nan 8.300 nan 0.000 0.478 285 E N -0.182 119.782 120.200 -0.394 0.000 2.130 285 E HA -0.297 4.058 4.350 0.007 0.000 0.196 285 E C 2.375 178.789 176.600 -0.310 0.000 0.998 285 E CA 1.454 57.602 56.400 -0.419 0.000 0.806 285 E CB -0.341 29.295 29.700 -0.106 0.000 0.738 285 E HN 0.433 nan 8.360 nan 0.000 0.459 286 R N 1.243 121.618 120.500 -0.208 0.000 2.075 286 R HA -0.108 4.236 4.340 0.007 0.000 0.232 286 R C 1.906 178.040 176.300 -0.276 0.000 1.126 286 R CA 1.339 57.330 56.100 -0.181 0.000 0.963 286 R CB 0.137 30.368 30.300 -0.115 0.000 0.858 286 R HN -0.001 nan 8.270 nan 0.000 0.435 287 K N -0.838 119.337 120.400 -0.376 0.000 2.167 287 K HA -0.041 4.283 4.320 0.007 0.000 0.203 287 K C -0.024 175.981 176.600 -0.990 0.000 1.052 287 K CA 0.819 56.707 56.287 -0.664 0.000 0.956 287 K CB 0.277 32.327 32.500 -0.751 0.000 0.735 287 K HN 0.088 nan 8.250 nan 0.000 0.451 288 F N 1.026 120.716 119.950 -0.434 0.000 2.523 288 F HA 0.224 4.755 4.527 0.005 0.000 0.322 288 F C -1.840 173.713 175.800 -0.412 0.000 1.361 288 F CA -2.347 55.407 58.000 -0.410 0.000 1.151 288 F CB 1.168 39.877 39.000 -0.485 0.000 1.391 288 F HN -0.108 nan 8.300 nan 0.000 0.566 289 P HA -0.171 nan 4.420 nan 0.000 0.215 289 P C 1.633 178.934 177.300 0.003 0.000 1.153 289 P CA 1.413 64.456 63.100 -0.095 0.000 0.853 289 P CB 0.510 32.165 31.700 -0.076 0.000 0.788 290 V N 0.185 120.146 119.914 0.078 0.000 2.358 290 V HA -0.158 3.967 4.120 0.007 0.000 0.246 290 V C 2.906 179.121 176.094 0.202 0.000 1.047 290 V CA 1.532 63.931 62.300 0.165 0.000 1.035 290 V CB -1.189 30.779 31.823 0.241 0.000 0.658 290 V HN -0.072 nan 8.190 nan 0.000 0.452 291 V N 0.588 120.664 119.914 0.269 0.000 2.343 291 V HA -0.232 3.893 4.120 0.007 0.000 0.247 291 V C 2.751 178.985 176.094 0.232 0.000 1.051 291 V CA 1.980 64.459 62.300 0.298 0.000 1.036 291 V CB -1.204 30.857 31.823 0.397 0.000 0.654 291 V HN 0.542 nan 8.190 nan 0.000 0.451 292 A N -0.323 122.583 122.820 0.143 0.000 1.902 292 A HA -0.267 4.057 4.320 0.007 0.000 0.217 292 A C 2.343 180.019 177.584 0.154 0.000 1.181 292 A CA 2.199 54.355 52.037 0.199 0.000 0.623 292 A CB -0.485 18.498 19.000 -0.029 0.000 0.818 292 A HN 0.514 nan 8.150 nan 0.000 0.443 293 K N -1.767 118.684 120.400 0.086 0.000 2.057 293 K HA -0.201 4.124 4.320 0.007 0.000 0.207 293 K C 1.941 178.560 176.600 0.031 0.000 1.049 293 K CA 1.790 58.112 56.287 0.057 0.000 0.931 293 K CB -0.380 32.154 32.500 0.056 0.000 0.714 293 K HN 0.572 nan 8.250 nan 0.000 0.440 294 Y N 1.304 121.514 120.300 -0.150 0.000 2.145 294 Y HA -0.196 4.360 4.550 0.009 0.000 0.286 294 Y C 1.661 177.529 175.900 -0.052 0.000 1.145 294 Y CA 1.539 59.487 58.100 -0.253 0.000 1.148 294 Y CB -0.219 37.722 38.460 -0.864 0.000 0.981 294 Y HN -0.009 nan 8.280 nan 0.000 0.507 295 L N -0.185 121.028 121.223 -0.017 0.000 2.046 295 L HA -0.209 4.136 4.340 0.007 0.000 0.208 295 L C 2.826 179.718 176.870 0.037 0.000 1.077 295 L CA 1.103 55.954 54.840 0.019 0.000 0.747 295 L CB -1.073 41.122 42.059 0.226 0.000 0.896 295 L HN 0.360 nan 8.230 nan 0.000 0.432 296 A N 1.386 124.240 122.820 0.057 0.000 1.883 296 A HA -0.247 4.078 4.320 0.007 0.000 0.217 296 A C 2.314 179.865 177.584 -0.055 0.000 1.186 296 A CA 2.074 54.135 52.037 0.040 0.000 0.624 296 A CB -0.637 18.398 19.000 0.058 0.000 0.822 296 A HN 0.568 nan 8.150 nan 0.000 0.444 297 R N -1.885 118.517 120.500 -0.163 0.000 2.285 297 R HA -0.046 4.299 4.340 0.007 0.000 0.213 297 R C 0.985 177.033 176.300 -0.420 0.000 1.068 297 R CA 1.482 57.413 56.100 -0.281 0.000 1.004 297 R CB -0.458 29.640 30.300 -0.337 0.000 0.873 297 R HN 0.591 nan 8.270 nan 0.000 0.467 298 H N 0.217 119.183 119.070 -0.172 0.000 2.549 298 H HA 0.205 4.766 4.556 0.007 0.000 0.279 298 H C 0.751 176.053 175.328 -0.044 0.000 1.018 298 H CA 0.384 56.346 56.048 -0.143 0.000 1.175 298 H CB 0.976 30.576 29.762 -0.271 0.000 1.485 298 H HN 0.535 nan 8.280 nan 0.000 0.543 299 G N 1.763 110.584 108.800 0.035 0.000 2.273 299 G HA2 -0.280 3.685 3.960 0.007 0.000 0.280 299 G HA3 -0.280 3.685 3.960 0.007 0.000 0.280 299 G C -0.133 174.804 174.900 0.060 0.000 1.047 299 G CA 0.414 45.535 45.100 0.036 0.000 0.869 299 G HN 0.557 nan 8.290 nan 0.000 0.502 300 H N 0.296 119.375 119.070 0.015 0.000 2.595 300 H HA 0.380 4.941 4.556 0.008 0.000 0.313 300 H C 0.157 175.500 175.328 0.024 0.000 1.023 300 H CA -0.818 55.242 56.048 0.020 0.000 1.218 300 H CB 0.809 30.589 29.762 0.030 0.000 1.403 300 H HN 0.193 nan 8.280 nan 0.000 0.477 301 N N 4.377 123.008 118.700 -0.115 0.000 2.440 301 N HA -0.147 4.597 4.740 0.007 0.000 0.265 301 N C 0.943 176.471 175.510 0.030 0.000 1.239 301 N CA 0.150 53.141 53.050 -0.098 0.000 0.909 301 N CB 0.145 38.503 38.487 -0.216 0.000 1.066 301 N HN 0.633 nan 8.380 nan 0.000 0.474 302 Y N 3.102 123.449 120.300 0.079 0.000 2.556 302 Y HA 0.046 4.600 4.550 0.008 0.000 0.290 302 Y C 1.204 177.014 175.900 -0.149 0.000 1.149 302 Y CA 0.767 58.832 58.100 -0.058 0.000 1.329 302 Y CB -0.023 38.284 38.460 -0.255 0.000 0.975 302 Y HN 0.280 nan 8.280 nan 0.000 0.561 303 K N 0.681 120.904 120.400 -0.295 0.000 2.418 303 K HA 0.195 4.519 4.320 0.007 0.000 0.195 303 K C -0.035 176.511 176.600 -0.090 0.000 1.035 303 K CA 0.208 56.376 56.287 -0.198 0.000 1.003 303 K CB 0.176 32.503 32.500 -0.289 0.000 0.793 303 K HN 0.228 nan 8.250 nan 0.000 0.494 304 V N 3.440 123.323 119.914 -0.051 0.000 2.481 304 V HA 0.086 4.211 4.120 0.007 0.000 0.286 304 V C 0.323 176.519 176.094 0.171 0.000 1.042 304 V CA -1.120 61.166 62.300 -0.023 0.000 0.928 304 V CB 1.415 33.114 31.823 -0.206 0.000 0.986 304 V HN 0.242 nan 8.190 nan 0.000 0.462 305 K N 4.792 125.242 120.400 0.082 0.000 2.527 305 K HA 0.224 4.549 4.320 0.007 0.000 0.278 305 K C -0.805 175.984 176.600 0.315 0.000 0.981 305 K CA 0.242 56.607 56.287 0.129 0.000 1.009 305 K CB 0.386 32.862 32.500 -0.041 0.000 0.895 305 K HN 0.519 nan 8.250 nan 0.000 0.493 306 I N 4.380 125.110 120.570 0.266 0.000 2.354 306 I HA 0.235 4.410 4.170 0.007 0.000 0.292 306 I C -2.021 174.261 176.117 0.274 0.000 0.989 306 I CA -2.984 58.413 61.300 0.162 0.000 1.188 306 I CB 1.827 39.793 38.000 -0.057 0.000 1.342 306 I HN 0.596 nan 8.210 nan 0.000 0.457 307 P HA 0.220 nan 4.420 nan 0.000 0.271 307 P C -0.851 176.392 177.300 -0.095 0.000 1.220 307 P CA 0.193 63.254 63.100 -0.066 0.000 0.768 307 P CB 0.848 32.560 31.700 0.019 0.000 0.848 308 I N 0.967 121.428 120.570 -0.182 0.000 3.239 308 I HA 0.854 5.029 4.170 0.007 0.000 0.314 308 I C -1.078 174.970 176.117 -0.116 0.000 1.126 308 I CA -1.557 59.600 61.300 -0.237 0.000 0.973 308 I CB 2.296 40.181 38.000 -0.192 0.000 1.252 308 I HN 0.260 nan 8.210 nan 0.000 0.463 309 F N -0.854 119.047 119.950 -0.082 0.000 2.725 309 F HA 0.783 5.314 4.527 0.006 0.000 0.309 309 F C -3.255 172.520 175.800 -0.041 0.000 1.132 309 F CA -2.040 55.877 58.000 -0.139 0.000 0.957 309 F CB 0.608 39.437 39.000 -0.285 0.000 1.286 309 F HN 0.281 nan 8.300 nan 0.000 0.440 310 P HA 0.650 nan 4.420 nan 0.000 0.278 310 P C -1.377 176.239 177.300 0.528 0.000 1.258 310 P CA -0.290 62.996 63.100 0.311 0.000 0.811 310 P CB 2.040 33.897 31.700 0.262 0.000 1.063 311 A N 0.467 123.620 122.820 0.554 0.000 2.589 311 A HA 0.629 4.953 4.320 0.007 0.000 0.296 311 A C -0.697 177.218 177.584 0.552 0.000 1.062 311 A CA -0.672 51.727 52.037 0.604 0.000 0.686 311 A CB 0.916 20.215 19.000 0.498 0.000 1.282 311 A HN 0.543 nan 8.150 nan 0.000 0.404 312 A N 0.342 123.420 122.820 0.430 0.000 2.546 312 A HA 0.410 4.734 4.320 0.007 0.000 0.243 312 A C 0.516 178.105 177.584 0.008 0.000 1.063 312 A CA 1.359 53.261 52.037 -0.224 0.000 0.757 312 A CB -0.226 18.586 19.000 -0.313 0.000 0.991 312 A HN 1.515 nan 8.150 nan 0.000 0.503 313 H N 1.057 119.999 119.070 -0.214 0.000 2.348 313 H HA 0.453 5.011 4.556 0.004 0.000 0.233 313 H C -0.701 174.631 175.328 0.006 0.000 0.889 313 H CA 0.663 56.690 56.048 -0.035 0.000 1.034 313 H CB 0.480 30.274 29.762 0.053 0.000 1.393 313 H HN 0.637 nan 8.280 nan 0.000 0.422 314 F N 1.661 121.437 119.950 -0.291 0.000 2.615 314 F HA 0.440 4.970 4.527 0.005 0.000 0.312 314 F C -1.636 173.957 175.800 -0.346 0.000 1.119 314 F CA -1.048 56.739 58.000 -0.354 0.000 0.979 314 F CB 1.405 40.196 39.000 -0.349 0.000 1.266 314 F HN -0.033 nan 8.300 nan 0.000 0.444 315 V N 2.318 121.582 119.914 -1.083 0.000 2.394 315 V HA 0.447 4.571 4.120 0.007 0.000 0.282 315 V C 0.022 175.605 176.094 -0.852 0.000 1.031 315 V CA -0.357 61.432 62.300 -0.851 0.000 0.881 315 V CB 1.360 32.554 31.823 -1.049 0.000 0.982 315 V HN 0.808 nan 8.190 nan 0.000 0.451 316 D N 3.866 124.133 120.400 -0.222 0.000 2.194 316 D HA 0.134 4.778 4.640 0.007 0.000 0.204 316 D C 1.400 177.751 176.300 0.086 0.000 0.964 316 D CA 1.646 55.700 54.000 0.091 0.000 0.846 316 D CB 0.010 40.945 40.800 0.225 0.000 0.962 316 D HN 0.840 nan 8.370 nan 0.000 0.490 317 G N -1.294 107.544 108.800 0.064 0.000 2.509 317 G HA2 0.540 4.504 3.960 0.007 0.000 0.269 317 G HA3 0.540 4.504 3.960 0.007 0.000 0.269 317 G C 0.492 175.446 174.900 0.090 0.000 1.416 317 G CA 0.085 45.252 45.100 0.111 0.000 1.052 317 G HN 0.476 nan 8.290 nan 0.000 0.542 318 G N -1.630 107.250 108.800 0.134 0.000 2.236 318 G HA2 0.018 3.983 3.960 0.007 0.000 0.231 318 G HA3 0.018 3.983 3.960 0.007 0.000 0.231 318 G C -0.517 174.461 174.900 0.131 0.000 1.334 318 G CA -0.452 44.724 45.100 0.128 0.000 1.137 318 G HN 0.827 nan 8.290 nan 0.000 0.482 319 I N 1.756 122.397 120.570 0.118 0.000 2.578 319 I HA 0.220 4.395 4.170 0.007 0.000 0.286 319 I C 1.173 177.370 176.117 0.132 0.000 1.126 319 I CA -0.211 61.172 61.300 0.139 0.000 1.380 319 I CB 0.532 38.606 38.000 0.123 0.000 1.408 319 I HN 0.479 nan 8.210 nan 0.000 0.532 320 R N 6.612 127.221 120.500 0.180 0.000 2.522 320 R HA 0.308 4.653 4.340 0.007 0.000 0.284 320 R C -0.809 175.568 176.300 0.128 0.000 1.032 320 R CA 0.060 56.269 56.100 0.183 0.000 1.049 320 R CB 0.445 30.933 30.300 0.314 0.000 0.956 320 R HN 0.524 nan 8.270 nan 0.000 0.422 321 V N 1.424 121.392 119.914 0.089 0.000 3.159 321 V HA 0.614 4.738 4.120 0.007 0.000 0.308 321 V C -0.723 175.400 176.094 0.048 0.000 1.190 321 V CA -1.294 61.047 62.300 0.069 0.000 1.037 321 V CB 2.124 33.988 31.823 0.069 0.000 1.060 321 V HN 0.949 nan 8.190 nan 0.000 0.437 322 N N 1.323 120.021 118.700 -0.005 0.000 2.431 322 N HA 0.356 5.100 4.740 0.007 0.000 0.289 322 N C 1.103 176.596 175.510 -0.029 0.000 1.277 322 N CA -0.239 52.772 53.050 -0.065 0.000 0.972 322 N CB 0.057 38.437 38.487 -0.179 0.000 1.143 322 N HN 0.974 nan 8.380 nan 0.000 0.578 323 I N -4.098 116.337 120.570 -0.226 0.000 2.850 323 I HA -0.079 4.095 4.170 0.007 0.000 0.266 323 I C 1.272 177.001 176.117 -0.647 0.000 1.257 323 I CA 0.976 61.995 61.300 -0.469 0.000 1.465 323 I CB -0.287 37.105 38.000 -1.014 0.000 1.091 323 I HN 0.324 nan 8.210 nan 0.000 0.467 324 R N 1.672 121.856 120.500 -0.525 0.000 2.254 324 R HA 0.266 4.611 4.340 0.007 0.000 0.195 324 R C 1.472 177.815 176.300 0.071 0.000 0.957 324 R CA 0.704 56.463 56.100 -0.569 0.000 1.024 324 R CB 0.167 29.961 30.300 -0.844 0.000 0.952 324 R HN 0.583 nan 8.270 nan 0.000 0.484 325 G N 1.797 110.759 108.800 0.271 0.000 2.144 325 G HA2 -0.242 3.722 3.960 0.007 0.000 0.218 325 G HA3 -0.242 3.722 3.960 0.007 0.000 0.218 325 G C -0.382 174.702 174.900 0.308 0.000 0.988 325 G CA -0.366 44.976 45.100 0.404 0.000 0.659 325 G HN 0.346 nan 8.290 nan 0.000 0.522 326 E N 1.256 121.470 120.200 0.023 0.000 2.289 326 E HA 0.500 4.854 4.350 0.007 0.000 0.278 326 E C 1.003 177.650 176.600 0.077 0.000 1.032 326 E CA 0.273 56.540 56.400 -0.223 0.000 0.854 326 E CB 1.058 30.096 29.700 -1.103 0.000 1.046 326 E HN 0.486 nan 8.360 nan 0.000 0.409 327 S N 2.285 118.175 115.700 0.316 0.000 2.623 327 S HA 0.081 4.555 4.470 0.007 0.000 0.278 327 S C 1.092 175.877 174.600 0.308 0.000 1.148 327 S CA -0.570 57.776 58.200 0.245 0.000 1.028 327 S CB 0.526 63.847 63.200 0.202 0.000 1.145 327 S HN 0.713 nan 8.310 nan 0.000 0.523 328 N N -0.045 118.765 118.700 0.182 0.000 2.457 328 N HA -0.039 4.705 4.740 0.007 0.000 0.180 328 N C 0.028 175.587 175.510 0.082 0.000 1.050 328 N CA 0.429 53.563 53.050 0.140 0.000 0.906 328 N CB -0.435 38.084 38.487 0.053 0.000 0.968 328 N HN 0.477 nan 8.380 nan 0.000 0.445 329 I N 2.668 123.255 120.570 0.027 0.000 2.325 329 I HA 0.174 4.349 4.170 0.007 0.000 0.291 329 I C 0.272 176.097 176.117 -0.488 0.000 1.019 329 I CA -1.117 60.092 61.300 -0.152 0.000 1.302 329 I CB 1.296 39.234 38.000 -0.104 0.000 1.401 329 I HN -0.230 nan 8.210 nan 0.000 0.485 330 V N 8.651 128.098 119.914 -0.779 0.000 2.694 330 V HA -0.033 4.092 4.120 0.007 0.000 0.306 330 V C 1.088 176.382 176.094 -1.334 0.000 1.054 330 V CA 0.370 61.724 62.300 -1.577 0.000 1.161 330 V CB -0.195 31.090 31.823 -0.897 0.000 0.916 330 V HN 0.910 nan 8.190 nan 0.000 0.490 331 N N 0.384 117.839 118.700 -2.075 0.000 2.936 331 N HA -0.182 4.562 4.740 0.007 0.000 0.236 331 N C -0.560 174.685 175.510 -0.442 0.000 0.930 331 N CA 1.014 53.541 53.050 -0.871 0.000 0.966 331 N CB -0.942 37.336 38.487 -0.348 0.000 1.090 331 N HN 0.569 nan 8.380 nan 0.000 0.592 332 L N 1.541 122.471 121.223 -0.488 0.000 2.277 332 L HA 0.436 4.780 4.340 0.007 0.000 0.284 332 L C -0.748 176.218 176.870 0.160 0.000 1.028 332 L CA -0.758 54.049 54.840 -0.056 0.000 0.835 332 L CB 0.254 42.282 42.059 -0.051 0.000 1.215 332 L HN 0.028 nan 8.230 nan 0.000 0.425 333 Y N 3.348 123.847 120.300 0.331 0.000 2.419 333 Y HA 0.769 5.323 4.550 0.006 0.000 0.328 333 Y C 0.383 176.390 175.900 0.177 0.000 1.162 333 Y CA -0.477 57.803 58.100 0.300 0.000 1.174 333 Y CB 1.858 40.477 38.460 0.264 0.000 1.228 333 Y HN 0.652 nan 8.280 nan 0.000 0.473 334 A N 3.792 126.798 122.820 0.311 0.000 2.375 334 A HA 0.784 5.108 4.320 0.007 0.000 0.295 334 A C -1.052 176.593 177.584 0.101 0.000 1.066 334 A CA -0.568 51.570 52.037 0.168 0.000 0.722 334 A CB 0.341 19.413 19.000 0.121 0.000 1.206 334 A HN 0.725 nan 8.150 nan 0.000 0.435 335 I N -0.356 120.256 120.570 0.069 0.000 2.934 335 I HA 0.954 5.128 4.170 0.007 0.000 0.306 335 I C 0.495 176.602 176.117 -0.016 0.000 1.110 335 I CA -0.339 60.959 61.300 -0.004 0.000 1.019 335 I CB 2.066 40.142 38.000 0.127 0.000 1.227 335 I HN 1.693 nan 8.210 nan 0.000 0.434 336 G N 2.772 111.539 108.800 -0.055 0.000 2.593 336 G HA2 -0.263 3.701 3.960 0.007 0.000 0.237 336 G HA3 -0.263 3.701 3.960 0.007 0.000 0.237 336 G C 0.304 175.211 174.900 0.012 0.000 1.312 336 G CA 0.608 45.718 45.100 0.017 0.000 0.896 336 G HN 1.060 nan 8.290 nan 0.000 0.574 337 E N -0.963 119.254 120.200 0.029 0.000 2.333 337 E HA 0.017 4.372 4.350 0.007 0.000 0.198 337 E C 2.499 179.024 176.600 -0.125 0.000 1.007 337 E CA 1.272 57.625 56.400 -0.078 0.000 0.845 337 E CB -0.078 29.525 29.700 -0.162 0.000 0.766 337 E HN 0.603 nan 8.360 nan 0.000 0.507 338 V N 0.520 120.406 119.914 -0.047 0.000 2.970 338 V HA -0.078 4.047 4.120 0.007 0.000 0.260 338 V C 0.793 176.893 176.094 0.009 0.000 1.100 338 V CA 1.089 63.385 62.300 -0.007 0.000 1.122 338 V CB 0.048 31.885 31.823 0.024 0.000 0.721 338 V HN 0.312 nan 8.190 nan 0.000 0.483 339 S N -0.369 115.319 115.700 -0.019 0.000 2.687 339 S HA 0.418 4.893 4.470 0.007 0.000 0.283 339 S C -0.501 174.090 174.600 -0.015 0.000 1.170 339 S CA -0.550 57.636 58.200 -0.023 0.000 1.008 339 S CB 1.777 64.914 63.200 -0.104 0.000 1.026 339 S HN 0.330 nan 8.310 nan 0.000 0.541 340 D N 0.342 120.749 120.400 0.011 0.000 2.404 340 D HA 0.326 4.970 4.640 0.007 0.000 0.267 340 D C 0.840 177.147 176.300 0.012 0.000 1.194 340 D CA -0.464 53.559 54.000 0.038 0.000 0.910 340 D CB 0.835 41.687 40.800 0.086 0.000 1.090 340 D HN 0.503 nan 8.370 nan 0.000 0.511 341 S N 1.518 117.182 115.700 -0.061 0.000 2.527 341 S HA 0.254 4.728 4.470 0.007 0.000 0.222 341 S C 1.743 176.346 174.600 0.005 0.000 0.985 341 S CA 0.462 58.640 58.200 -0.037 0.000 0.921 341 S CB 0.115 63.253 63.200 -0.103 0.000 0.772 341 S HN 0.730 nan 8.310 nan 0.000 0.529 342 G N 0.911 109.701 108.800 -0.017 0.000 2.176 342 G HA2 -0.275 3.689 3.960 0.007 0.000 0.253 342 G HA3 -0.275 3.689 3.960 0.007 0.000 0.253 342 G C 0.515 175.369 174.900 -0.078 0.000 0.979 342 G CA 0.342 45.430 45.100 -0.020 0.000 0.641 342 G HN 0.611 nan 8.290 nan 0.000 0.530 343 L N 0.614 121.732 121.223 -0.175 0.000 2.079 343 L HA 0.055 4.399 4.340 0.007 0.000 0.210 343 L C 2.410 179.092 176.870 -0.312 0.000 1.081 343 L CA 2.867 57.533 54.840 -0.289 0.000 0.752 343 L CB -0.383 41.395 42.059 -0.467 0.000 0.896 343 L HN 0.452 nan 8.230 nan 0.000 0.433 344 H N -0.650 118.431 119.070 0.017 0.000 2.525 344 H HA 0.315 4.870 4.556 -0.001 0.000 0.275 344 H C 1.612 176.898 175.328 -0.070 0.000 0.984 344 H CA 0.526 56.573 56.048 -0.002 0.000 1.264 344 H CB -0.433 29.391 29.762 0.103 0.000 1.432 344 H HN 0.447 nan 8.280 nan 0.000 0.549 345 G N 1.144 109.929 108.800 -0.025 0.000 2.611 345 G HA2 -0.385 3.580 3.960 0.007 0.000 0.301 345 G HA3 -0.385 3.580 3.960 0.007 0.000 0.301 345 G C 1.183 175.822 174.900 -0.435 0.000 1.233 345 G CA 1.328 46.316 45.100 -0.187 0.000 0.993 345 G HN 0.603 nan 8.290 nan 0.000 0.553 346 A N -0.044 122.417 122.820 -0.599 0.000 2.251 346 A HA 0.502 4.826 4.320 0.007 0.000 0.209 346 A C 0.841 178.276 177.584 -0.248 0.000 1.187 346 A CA 1.358 52.835 52.037 -0.934 0.000 0.823 346 A CB -0.180 18.367 19.000 -0.755 0.000 0.846 346 A HN 1.021 nan 8.150 nan 0.000 0.486 347 N N -0.341 118.294 118.700 -0.107 0.000 3.063 347 N HA 0.067 4.811 4.740 0.007 0.000 0.242 347 N C -1.151 174.370 175.510 0.019 0.000 1.146 347 N CA -0.385 52.668 53.050 0.006 0.000 0.974 347 N CB 1.147 39.643 38.487 0.014 0.000 1.584 347 N HN 0.439 nan 8.380 nan 0.000 0.636 348 R N 2.128 122.631 120.500 0.006 0.000 2.623 348 R HA 0.164 4.508 4.340 0.007 0.000 0.271 348 R C -0.482 175.771 176.300 -0.078 0.000 1.043 348 R CA -0.157 55.882 56.100 -0.102 0.000 1.083 348 R CB 0.525 30.451 30.300 -0.625 0.000 0.974 348 R HN 0.475 nan 8.270 nan 0.000 0.436 349 L N 3.711 124.922 121.223 -0.020 0.000 2.326 349 L HA 0.353 4.698 4.340 0.007 0.000 0.278 349 L C -0.366 176.510 176.870 0.011 0.000 1.092 349 L CA 0.145 54.975 54.840 -0.017 0.000 0.810 349 L CB 1.284 43.316 42.059 -0.046 0.000 1.153 349 L HN 0.824 nan 8.230 nan 0.000 0.439 350 A N 3.372 126.250 122.820 0.097 0.000 2.540 350 A HA 0.387 4.712 4.320 0.007 0.000 0.239 350 A C 1.167 178.842 177.584 0.152 0.000 1.061 350 A CA 0.817 52.915 52.037 0.101 0.000 0.758 350 A CB -0.232 18.836 19.000 0.114 0.000 0.991 350 A HN 1.271 nan 8.150 nan 0.000 0.502 351 S N 0.964 116.678 115.700 0.023 0.000 2.691 351 S HA -0.183 4.292 4.470 0.007 0.000 0.262 351 S C 1.046 175.674 174.600 0.047 0.000 1.284 351 S CA 1.386 59.593 58.200 0.012 0.000 1.372 351 S CB -1.461 61.736 63.200 -0.005 0.000 1.693 351 S HN 0.893 nan 8.310 nan 0.000 0.647 352 N N 1.145 119.883 118.700 0.063 0.000 2.463 352 N HA 0.117 4.861 4.740 0.007 0.000 0.181 352 N C 1.665 177.235 175.510 0.099 0.000 1.078 352 N CA 1.109 54.227 53.050 0.114 0.000 0.902 352 N CB -0.155 38.425 38.487 0.154 0.000 0.970 352 N HN 0.743 nan 8.380 nan 0.000 0.451 353 S N 0.086 115.747 115.700 -0.065 0.000 2.362 353 S HA 0.044 4.519 4.470 0.007 0.000 0.221 353 S C 1.966 176.586 174.600 0.032 0.000 1.032 353 S CA 0.449 58.604 58.200 -0.074 0.000 0.973 353 S CB -0.522 62.420 63.200 -0.431 0.000 0.849 353 S HN 0.164 nan 8.310 nan 0.000 0.465 354 L N 0.739 121.958 121.223 -0.007 0.000 2.083 354 L HA -0.035 4.310 4.340 0.007 0.000 0.209 354 L C 2.598 179.474 176.870 0.009 0.000 1.083 354 L CA 0.927 55.770 54.840 0.004 0.000 0.752 354 L CB -0.629 41.423 42.059 -0.013 0.000 0.899 354 L HN 0.302 nan 8.230 nan 0.000 0.433 355 L N 0.283 121.518 121.223 0.021 0.000 2.017 355 L HA -0.241 4.104 4.340 0.007 0.000 0.208 355 L C 2.450 179.365 176.870 0.074 0.000 1.073 355 L CA 1.952 56.807 54.840 0.025 0.000 0.745 355 L CB -0.642 41.450 42.059 0.055 0.000 0.894 355 L HN 0.273 nan 8.230 nan 0.000 0.432 356 E N -0.764 119.518 120.200 0.136 0.000 2.058 356 E HA -0.208 4.146 4.350 0.007 0.000 0.194 356 E C 2.092 178.849 176.600 0.261 0.000 0.997 356 E CA 1.292 57.834 56.400 0.238 0.000 0.801 356 E CB -0.580 29.250 29.700 0.217 0.000 0.746 356 E HN 0.630 nan 8.360 nan 0.000 0.450 357 G N 1.269 110.159 108.800 0.151 0.000 2.446 357 G HA2 -0.273 3.691 3.960 0.007 0.000 0.217 357 G HA3 -0.273 3.691 3.960 0.007 0.000 0.217 357 G C 1.509 176.475 174.900 0.109 0.000 1.168 357 G CA 0.904 46.077 45.100 0.123 0.000 0.771 357 G HN 0.305 nan 8.290 nan 0.000 0.551 358 L N 0.594 121.831 121.223 0.024 0.000 2.056 358 L HA 0.040 4.384 4.340 0.007 0.000 0.207 358 L C 2.962 179.814 176.870 -0.029 0.000 1.078 358 L CA 1.267 56.059 54.840 -0.081 0.000 0.749 358 L CB -0.426 41.498 42.059 -0.226 0.000 0.901 358 L HN 0.090 nan 8.230 nan 0.000 0.433 359 V N -0.822 119.111 119.914 0.030 0.000 2.261 359 V HA -0.293 3.831 4.120 0.007 0.000 0.246 359 V C 2.295 178.418 176.094 0.048 0.000 1.047 359 V CA 2.127 64.420 62.300 -0.011 0.000 1.015 359 V CB -0.746 31.041 31.823 -0.061 0.000 0.642 359 V HN 0.339 nan 8.190 nan 0.000 0.446 360 F N 0.996 120.998 119.950 0.086 0.000 2.269 360 F HA -0.032 4.497 4.527 0.004 0.000 0.301 360 F C 2.248 178.103 175.800 0.090 0.000 1.082 360 F CA 1.372 59.450 58.000 0.129 0.000 1.360 360 F CB -0.703 38.366 39.000 0.116 0.000 1.041 360 F HN 0.218 nan 8.300 nan 0.000 0.512 361 G N 0.060 108.992 108.800 0.219 0.000 2.425 361 G HA2 -0.120 3.844 3.960 0.007 0.000 0.213 361 G HA3 -0.120 3.844 3.960 0.007 0.000 0.213 361 G C 1.660 176.634 174.900 0.124 0.000 1.201 361 G CA 0.442 45.631 45.100 0.149 0.000 0.799 361 G HN 0.293 nan 8.290 nan 0.000 0.534 362 I N 1.190 121.806 120.570 0.076 0.000 2.454 362 I HA -0.112 4.063 4.170 0.007 0.000 0.254 362 I C 1.785 177.926 176.117 0.040 0.000 1.156 362 I CA 0.706 62.042 61.300 0.060 0.000 1.433 362 I CB -0.072 37.837 38.000 -0.152 0.000 1.082 362 I HN 0.063 nan 8.210 nan 0.000 0.432 363 N N 0.373 119.084 118.700 0.019 0.000 2.412 363 N HA 0.057 4.801 4.740 0.007 0.000 0.184 363 N C 1.750 177.241 175.510 -0.031 0.000 1.101 363 N CA 0.255 53.295 53.050 -0.018 0.000 0.881 363 N CB 0.031 38.543 38.487 0.041 0.000 0.969 363 N HN 0.298 nan 8.380 nan 0.000 0.459 364 L N 1.091 122.340 121.223 0.044 0.000 2.081 364 L HA -0.131 4.213 4.340 0.007 0.000 0.212 364 L C -0.819 176.023 176.870 -0.047 0.000 1.080 364 L CA 1.651 56.504 54.840 0.021 0.000 0.754 364 L CB -0.863 41.162 42.059 -0.057 0.000 0.893 364 L HN 0.097 nan 8.230 nan 0.000 0.433 365 P HA -0.189 nan 4.420 nan 0.000 0.220 365 P C 1.261 178.485 177.300 -0.127 0.000 1.148 365 P CA 1.141 64.210 63.100 -0.052 0.000 0.803 365 P CB -0.151 31.544 31.700 -0.009 0.000 0.782 366 R N -1.217 119.101 120.500 -0.303 0.000 2.193 366 R HA -0.142 4.202 4.340 0.007 0.000 0.229 366 R C 0.911 176.894 176.300 -0.529 0.000 1.110 366 R CA 1.467 57.263 56.100 -0.507 0.000 0.988 366 R CB -0.166 29.640 30.300 -0.822 0.000 0.871 366 R HN 0.253 nan 8.270 nan 0.000 0.458 367 Y N -2.829 117.475 120.300 0.005 0.000 2.423 367 Y HA 0.114 4.668 4.550 0.008 0.000 0.257 367 Y C 1.667 177.614 175.900 0.077 0.000 1.087 367 Y CA -0.419 57.691 58.100 0.017 0.000 1.258 367 Y CB -0.173 38.278 38.460 -0.015 0.000 1.237 367 Y HN -0.212 nan 8.280 nan 0.000 0.517 368 V N 1.130 121.160 119.914 0.192 0.000 2.439 368 V HA -0.275 3.849 4.120 0.007 0.000 0.253 368 V C 1.003 177.242 176.094 0.243 0.000 1.074 368 V CA 2.587 65.030 62.300 0.238 0.000 1.076 368 V CB -0.168 31.726 31.823 0.118 0.000 0.664 368 V HN 0.376 nan 8.190 nan 0.000 0.461 369 D N -0.569 119.929 120.400 0.163 0.000 2.340 369 D HA 0.151 4.795 4.640 0.007 0.000 0.217 369 D C 0.784 177.169 176.300 0.142 0.000 1.081 369 D CA 0.177 54.262 54.000 0.141 0.000 0.842 369 D CB 0.448 41.302 40.800 0.090 0.000 0.934 369 D HN 0.425 nan 8.370 nan 0.000 0.511 370 S N 0.340 116.139 115.700 0.166 0.000 2.632 370 S HA 0.273 4.747 4.470 0.007 0.000 0.271 370 S C 0.484 175.179 174.600 0.158 0.000 1.260 370 S CA -0.768 57.516 58.200 0.140 0.000 1.010 370 S CB 1.555 64.837 63.200 0.137 0.000 0.965 370 S HN 0.210 nan 8.310 nan 0.000 0.534 371 S N 2.315 118.090 115.700 0.126 0.000 2.549 371 S HA 0.077 4.552 4.470 0.007 0.000 0.283 371 S C -0.107 174.596 174.600 0.172 0.000 1.320 371 S CA -0.691 57.599 58.200 0.150 0.000 1.058 371 S CB 0.047 63.309 63.200 0.104 0.000 0.882 371 S HN 0.717 nan 8.310 nan 0.000 0.498 372 W N 2.618 123.925 121.300 0.011 0.000 2.295 372 W HA 0.041 4.706 4.660 0.008 0.000 0.335 372 W C 0.451 176.955 176.519 -0.024 0.000 1.351 372 W CA 0.131 57.465 57.345 -0.017 0.000 1.273 372 W CB 0.508 29.940 29.460 -0.047 0.000 1.214 372 W HN 0.888 nan 8.180 nan 0.000 0.563 373 E N 2.921 122.975 120.200 -0.243 0.000 2.244 373 E HA 0.145 4.499 4.350 0.007 0.000 0.196 373 E C 1.329 177.873 176.600 -0.094 0.000 0.939 373 E CA 1.014 57.328 56.400 -0.142 0.000 0.884 373 E CB -0.017 29.560 29.700 -0.206 0.000 0.850 373 E HN 0.749 nan 8.360 nan 0.000 0.481 374 G N 1.913 110.564 108.800 -0.248 0.000 2.598 374 G HA2 -0.279 3.685 3.960 0.007 0.000 0.244 374 G HA3 -0.279 3.685 3.960 0.007 0.000 0.244 374 G C 0.159 175.034 174.900 -0.041 0.000 1.302 374 G CA 0.101 45.210 45.100 0.015 0.000 0.903 374 G HN 0.313 nan 8.290 nan 0.000 0.575 375 I N -3.078 117.499 120.570 0.010 0.000 3.264 375 I HA 0.908 5.083 4.170 0.007 0.000 0.309 375 I C 0.037 176.127 176.117 -0.044 0.000 1.099 375 I CA -0.467 60.821 61.300 -0.021 0.000 0.989 375 I CB 2.180 40.176 38.000 -0.006 0.000 1.250 375 I HN 1.097 nan 8.210 nan 0.000 0.478 376 S N -0.044 115.623 115.700 -0.056 0.000 2.538 376 S HA 0.505 4.979 4.470 0.007 0.000 0.288 376 S C 0.138 174.666 174.600 -0.120 0.000 1.108 376 S CA 0.006 58.163 58.200 -0.072 0.000 0.971 376 S CB 1.508 64.688 63.200 -0.033 0.000 1.041 376 S HN 0.871 nan 8.310 nan 0.000 0.483 377 T N 0.465 114.899 114.554 -0.199 0.000 3.092 377 T HA 0.237 4.591 4.350 0.007 0.000 0.258 377 T C 0.390 175.094 174.700 0.006 0.000 1.031 377 T CA -0.090 61.827 62.100 -0.306 0.000 0.925 377 T CB -0.219 68.303 68.868 -0.577 0.000 1.036 377 T HN 0.496 nan 8.240 nan 0.000 0.544 378 D N 3.162 123.566 120.400 0.007 0.000 2.311 378 D HA -0.096 4.549 4.640 0.007 0.000 0.212 378 D C 1.481 177.825 176.300 0.073 0.000 0.972 378 D CA 1.090 55.107 54.000 0.029 0.000 0.887 378 D CB -0.139 40.666 40.800 0.008 0.000 0.915 378 D HN 0.701 nan 8.370 nan 0.000 0.497 379 D N -0.842 119.640 120.400 0.137 0.000 2.336 379 D HA 0.186 4.830 4.640 0.007 0.000 0.228 379 D C 0.866 177.278 176.300 0.187 0.000 1.120 379 D CA -0.214 53.870 54.000 0.140 0.000 0.839 379 D CB 0.040 40.918 40.800 0.130 0.000 0.932 379 D HN 0.147 nan 8.370 nan 0.000 0.509 380 G N -0.505 108.448 108.800 0.256 0.000 2.561 380 G HA2 0.507 4.471 3.960 0.007 0.000 0.310 380 G HA3 0.507 4.471 3.960 0.007 0.000 0.310 380 G C -1.724 173.312 174.900 0.227 0.000 1.292 380 G CA -0.956 44.290 45.100 0.244 0.000 0.811 380 G HN 0.114 nan 8.290 nan 0.000 0.482 381 I N 0.723 121.423 120.570 0.217 0.000 2.436 381 I HA 0.404 4.579 4.170 0.007 0.000 0.289 381 I C -0.290 175.893 176.117 0.110 0.000 1.010 381 I CA -0.994 60.361 61.300 0.093 0.000 1.098 381 I CB 2.099 40.116 38.000 0.029 0.000 1.266 381 I HN 0.132 nan 8.210 nan 0.000 0.434 382 V N 5.691 125.610 119.914 0.008 0.000 2.498 382 V HA 0.214 4.338 4.120 0.007 0.000 0.279 382 V C -0.595 175.415 176.094 -0.140 0.000 1.048 382 V CA -0.401 61.922 62.300 0.038 0.000 0.967 382 V CB 0.809 32.639 31.823 0.011 0.000 0.988 382 V HN 0.572 nan 8.190 nan 0.000 0.473 383 H N 1.548 120.645 119.070 0.045 0.000 2.638 383 H HA 0.448 5.008 4.556 0.006 0.000 0.317 383 H C -0.069 175.391 175.328 0.220 0.000 1.006 383 H CA -0.236 55.876 56.048 0.107 0.000 1.222 383 H CB 1.310 31.126 29.762 0.091 0.000 1.419 383 H HN 0.607 nan 8.280 nan 0.000 0.489 384 S N 2.714 118.558 115.700 0.240 0.000 2.499 384 S HA 0.368 4.843 4.470 0.007 0.000 0.275 384 S C 0.090 174.842 174.600 0.253 0.000 1.257 384 S CA -0.732 57.600 58.200 0.221 0.000 1.050 384 S CB 0.359 63.631 63.200 0.121 0.000 0.937 384 S HN 0.491 nan 8.310 nan 0.000 0.490 385 V N 2.214 122.303 119.914 0.292 0.000 2.769 385 V HA 0.685 4.810 4.120 0.007 0.000 0.312 385 V C -0.592 175.644 176.094 0.236 0.000 1.061 385 V CA -1.246 61.217 62.300 0.272 0.000 0.931 385 V CB 1.639 33.627 31.823 0.276 0.000 1.010 385 V HN 0.766 nan 8.190 nan 0.000 0.433 386 R N 3.826 124.452 120.500 0.209 0.000 2.460 386 R HA 0.685 5.029 4.340 0.007 0.000 0.303 386 R C -1.238 175.166 176.300 0.172 0.000 0.968 386 R CA -0.782 55.411 56.100 0.154 0.000 0.889 386 R CB 1.893 32.257 30.300 0.107 0.000 1.123 386 R HN 0.628 nan 8.270 nan 0.000 0.455 387 I N 2.559 123.205 120.570 0.128 0.000 2.382 387 I HA 0.273 4.447 4.170 0.007 0.000 0.286 387 I C 0.103 176.238 176.117 0.029 0.000 1.002 387 I CA -0.111 61.241 61.300 0.087 0.000 1.135 387 I CB 1.128 39.207 38.000 0.131 0.000 1.288 387 I HN 0.761 nan 8.210 nan 0.000 0.448 388 S N 3.932 119.626 115.700 -0.011 0.000 2.615 388 S HA 0.976 5.450 4.470 0.007 0.000 0.269 388 S C -0.460 174.116 174.600 -0.041 0.000 1.161 388 S CA -0.194 57.996 58.200 -0.016 0.000 0.817 388 S CB 2.417 65.615 63.200 -0.004 0.000 1.131 388 S HN 1.403 nan 8.310 nan 0.000 0.467 389 G N 0.899 109.681 108.800 -0.031 0.000 2.392 389 G HA2 0.266 4.231 3.960 0.007 0.000 0.677 389 G HA3 0.266 4.231 3.960 0.007 0.000 0.677 389 G C -0.924 173.958 174.900 -0.030 0.000 1.334 389 G CA -0.088 44.990 45.100 -0.037 0.000 0.961 389 G HN 1.828 nan 8.290 nan 0.000 0.616 390 N N -1.061 117.622 118.700 -0.027 0.000 2.387 390 N HA 0.193 4.937 4.740 0.007 0.000 0.259 390 N C -0.064 175.433 175.510 -0.022 0.000 1.369 390 N CA -0.231 52.806 53.050 -0.021 0.000 0.867 390 N CB 1.022 39.499 38.487 -0.016 0.000 1.341 390 N HN 0.694 nan 8.380 nan 0.000 0.495 391 K N 0.913 121.296 120.400 -0.028 0.000 2.234 391 K HA 0.301 4.626 4.320 0.007 0.000 0.282 391 K C -0.844 175.745 176.600 -0.018 0.000 1.039 391 K CA -0.113 56.158 56.287 -0.026 0.000 0.928 391 K CB 0.556 33.033 32.500 -0.037 0.000 1.039 391 K HN 0.108 nan 8.250 nan 0.000 0.470 392 T N 5.048 119.594 114.554 -0.013 0.000 2.824 392 T HA 0.427 4.781 4.350 0.007 0.000 0.280 392 T C -0.376 174.324 174.700 -0.001 0.000 0.995 392 T CA -0.702 61.395 62.100 -0.005 0.000 1.009 392 T CB 0.715 69.580 68.868 -0.005 0.000 0.955 392 T HN 0.435 nan 8.240 nan 0.000 0.452 393 L N 2.604 123.834 121.223 0.012 0.000 2.362 393 L HA 0.525 4.869 4.340 0.007 0.000 0.275 393 L C 0.799 177.682 176.870 0.022 0.000 0.998 393 L CA -1.067 53.785 54.840 0.020 0.000 0.820 393 L CB 2.042 44.134 42.059 0.055 0.000 1.270 393 L HN 0.764 nan 8.230 nan 0.000 0.415 394 S N 1.493 117.201 115.700 0.013 0.000 2.589 394 S HA 0.113 4.587 4.470 0.007 0.000 0.265 394 S C 0.802 175.415 174.600 0.021 0.000 1.342 394 S CA -0.557 57.650 58.200 0.012 0.000 1.005 394 S CB 1.074 64.276 63.200 0.003 0.000 0.909 394 S HN 0.600 nan 8.310 nan 0.000 0.555 395 L N 1.214 122.450 121.223 0.022 0.000 2.093 395 L HA 0.060 4.404 4.340 0.007 0.000 0.208 395 L C 2.479 179.354 176.870 0.008 0.000 1.085 395 L CA 1.849 56.706 54.840 0.029 0.000 0.755 395 L CB -0.983 41.109 42.059 0.055 0.000 0.904 395 L HN 0.958 nan 8.230 nan 0.000 0.435 396 K N -0.525 119.872 120.400 -0.006 0.000 2.032 396 K HA -0.282 4.043 4.320 0.007 0.000 0.209 396 K C 2.118 178.703 176.600 -0.025 0.000 1.048 396 K CA 1.849 58.115 56.287 -0.034 0.000 0.927 396 K CB -0.099 32.379 32.500 -0.036 0.000 0.712 396 K HN 0.352 nan 8.250 nan 0.000 0.441 397 E N 0.983 121.179 120.200 -0.005 0.000 2.077 397 E HA -0.148 4.206 4.350 0.007 0.000 0.193 397 E C 1.835 178.455 176.600 0.034 0.000 0.989 397 E CA 1.436 57.838 56.400 0.004 0.000 0.800 397 E CB -0.164 29.535 29.700 -0.002 0.000 0.746 397 E HN 0.404 nan 8.360 nan 0.000 0.452 398 I N 0.219 120.828 120.570 0.064 0.000 2.179 398 I HA -0.282 3.893 4.170 0.007 0.000 0.242 398 I C 2.496 178.648 176.117 0.058 0.000 1.088 398 I CA 1.327 62.708 61.300 0.135 0.000 1.357 398 I CB -0.315 37.745 38.000 0.098 0.000 1.051 398 I HN 0.084 nan 8.210 nan 0.000 0.409 399 R N 0.193 120.688 120.500 -0.008 0.000 2.120 399 R HA -0.176 4.168 4.340 0.007 0.000 0.234 399 R C 2.423 178.740 176.300 0.030 0.000 1.123 399 R CA 1.185 57.254 56.100 -0.052 0.000 0.975 399 R CB -0.369 29.856 30.300 -0.125 0.000 0.866 399 R HN 0.384 nan 8.270 nan 0.000 0.446 400 R N 1.155 121.680 120.500 0.042 0.000 2.062 400 R HA -0.024 4.321 4.340 0.007 0.000 0.226 400 R C 2.186 178.588 176.300 0.170 0.000 1.125 400 R CA 1.014 57.182 56.100 0.113 0.000 0.966 400 R CB -0.130 30.200 30.300 0.050 0.000 0.861 400 R HN 0.120 nan 8.270 nan 0.000 0.433 401 I N 1.412 122.043 120.570 0.102 0.000 2.163 401 I HA -0.330 3.845 4.170 0.007 0.000 0.243 401 I C 1.796 177.997 176.117 0.140 0.000 1.085 401 I CA 1.848 63.198 61.300 0.084 0.000 1.347 401 I CB -0.527 37.473 38.000 -0.000 0.000 1.044 401 I HN 0.367 nan 8.210 nan 0.000 0.408 402 N N -0.174 118.600 118.700 0.123 0.000 2.166 402 N HA -0.232 4.513 4.740 0.007 0.000 0.186 402 N C 1.841 177.489 175.510 0.230 0.000 1.019 402 N CA 1.047 54.103 53.050 0.010 0.000 0.856 402 N CB -0.194 37.991 38.487 -0.502 0.000 0.993 402 N HN 0.510 nan 8.380 nan 0.000 0.426 403 W N 2.229 123.633 121.300 0.174 0.000 2.388 403 W HA -0.105 4.560 4.660 0.008 0.000 0.294 403 W C 1.064 177.780 176.519 0.327 0.000 1.212 403 W CA 1.289 58.862 57.345 0.382 0.000 1.271 403 W CB 0.136 29.808 29.460 0.355 0.000 1.126 403 W HN 0.167 nan 8.180 nan 0.000 0.535 404 E N -0.543 119.820 120.200 0.273 0.000 2.276 404 E HA -0.076 4.278 4.350 0.007 0.000 0.193 404 E C 1.187 177.850 176.600 0.105 0.000 0.983 404 E CA 0.660 57.155 56.400 0.160 0.000 0.861 404 E CB -0.039 29.766 29.700 0.175 0.000 0.817 404 E HN 0.218 nan 8.360 nan 0.000 0.485 405 N N -0.530 118.233 118.700 0.105 0.000 2.227 405 N HA 0.028 4.772 4.740 0.007 0.000 0.196 405 N C -0.051 175.513 175.510 0.089 0.000 1.142 405 N CA 0.257 53.353 53.050 0.076 0.000 0.887 405 N CB 1.736 40.254 38.487 0.051 0.000 1.022 405 N HN -0.137 nan 8.380 nan 0.000 0.500 406 V N -0.303 119.689 119.914 0.131 0.000 2.872 406 V HA 0.514 4.638 4.120 0.007 0.000 0.367 406 V C 0.747 176.997 176.094 0.260 0.000 1.343 406 V CA -0.433 61.970 62.300 0.172 0.000 1.219 406 V CB 0.464 32.407 31.823 0.199 0.000 1.308 406 V HN 0.179 nan 8.190 nan 0.000 0.610 407 G N -0.032 108.795 108.800 0.045 0.000 2.849 407 G HA2 0.486 4.450 3.960 0.007 0.000 0.174 407 G HA3 0.486 4.450 3.960 0.007 0.000 0.174 407 G C 0.935 175.443 174.900 -0.653 0.000 1.370 407 G CA -0.503 44.441 45.100 -0.260 0.000 1.040 407 G HN 0.149 nan 8.290 nan 0.000 0.582 408 I N -0.070 119.600 120.570 -1.500 0.000 2.335 408 I HA -0.031 4.143 4.170 0.007 0.000 0.251 408 I C 0.463 176.169 176.117 -0.686 0.000 1.129 408 I CA 1.356 61.831 61.300 -1.374 0.000 1.402 408 I CB -0.185 36.754 38.000 -1.768 0.000 1.069 408 I HN 0.009 nan 8.210 nan 0.000 0.424 409 I N 0.185 120.421 120.570 -0.557 0.000 2.533 409 I HA 0.351 4.525 4.170 0.007 0.000 0.290 409 I C -0.370 175.732 176.117 -0.025 0.000 1.056 409 I CA -0.570 60.715 61.300 -0.024 0.000 1.057 409 I CB 1.981 40.105 38.000 0.207 0.000 1.240 409 I HN -0.031 nan 8.210 nan 0.000 0.423 410 R N 4.829 125.304 120.500 -0.041 0.000 2.888 410 R HA 0.628 4.973 4.340 0.007 0.000 0.266 410 R C -1.082 175.181 176.300 -0.061 0.000 1.020 410 R CA -0.956 55.111 56.100 -0.054 0.000 0.963 410 R CB 2.431 32.681 30.300 -0.085 0.000 1.197 410 R HN 0.783 nan 8.270 nan 0.000 0.481 411 N N -0.836 117.849 118.700 -0.025 0.000 2.710 411 N HA 0.041 4.785 4.740 0.007 0.000 0.257 411 N C -0.017 175.500 175.510 0.012 0.000 1.327 411 N CA -0.745 52.292 53.050 -0.020 0.000 0.861 411 N CB 2.038 40.506 38.487 -0.031 0.000 1.532 411 N HN 0.687 nan 8.380 nan 0.000 0.499 412 E N 0.811 121.031 120.200 0.033 0.000 2.049 412 E HA -0.330 4.024 4.350 0.007 0.000 0.198 412 E C 1.464 178.081 176.600 0.028 0.000 1.007 412 E CA 2.114 58.543 56.400 0.049 0.000 0.809 412 E CB -0.011 29.733 29.700 0.073 0.000 0.749 412 E HN 0.727 nan 8.360 nan 0.000 0.450 413 E N 0.390 120.599 120.200 0.014 0.000 2.049 413 E HA -0.275 4.079 4.350 0.007 0.000 0.198 413 E C 2.030 178.635 176.600 0.008 0.000 1.007 413 E CA 1.870 58.275 56.400 0.008 0.000 0.809 413 E CB 0.028 29.727 29.700 -0.001 0.000 0.749 413 E HN 0.172 nan 8.360 nan 0.000 0.450 414 K N 0.072 120.478 120.400 0.009 0.000 2.057 414 K HA -0.108 4.217 4.320 0.007 0.000 0.206 414 K C 2.363 178.975 176.600 0.020 0.000 1.050 414 K CA 1.323 57.618 56.287 0.012 0.000 0.935 414 K CB -0.171 32.340 32.500 0.018 0.000 0.715 414 K HN 0.211 nan 8.250 nan 0.000 0.439 415 L N 0.732 121.971 121.223 0.028 0.000 2.042 415 L HA -0.209 4.136 4.340 0.007 0.000 0.210 415 L C 2.359 179.251 176.870 0.037 0.000 1.076 415 L CA 0.971 55.834 54.840 0.038 0.000 0.749 415 L CB -0.532 41.548 42.059 0.035 0.000 0.893 415 L HN 0.001 nan 8.230 nan 0.000 0.432 416 V N -0.166 119.766 119.914 0.030 0.000 2.407 416 V HA -0.285 3.840 4.120 0.007 0.000 0.248 416 V C 2.466 178.570 176.094 0.017 0.000 1.055 416 V CA 1.717 64.036 62.300 0.031 0.000 1.049 416 V CB -0.532 31.307 31.823 0.028 0.000 0.662 416 V HN 0.424 nan 8.190 nan 0.000 0.455 417 K N 0.213 120.612 120.400 -0.001 0.000 2.057 417 K HA -0.109 4.215 4.320 0.007 0.000 0.207 417 K C 2.326 178.883 176.600 -0.071 0.000 1.049 417 K CA 1.445 57.714 56.287 -0.031 0.000 0.931 417 K CB -0.391 32.089 32.500 -0.033 0.000 0.714 417 K HN 0.478 nan 8.250 nan 0.000 0.440 418 A N 1.590 124.378 122.820 -0.053 0.000 1.873 418 A HA -0.141 4.184 4.320 0.007 0.000 0.215 418 A C 2.131 179.691 177.584 -0.039 0.000 1.186 418 A CA 1.212 53.179 52.037 -0.117 0.000 0.616 418 A CB -0.596 18.432 19.000 0.045 0.000 0.823 418 A HN 0.154 nan 8.150 nan 0.000 0.442 419 I N 0.275 120.906 120.570 0.102 0.000 2.118 419 I HA -0.330 3.845 4.170 0.007 0.000 0.241 419 I C 2.165 178.390 176.117 0.181 0.000 1.070 419 I CA 1.550 62.988 61.300 0.230 0.000 1.327 419 I CB -0.562 37.531 38.000 0.155 0.000 1.034 419 I HN 0.330 nan 8.210 nan 0.000 0.405 420 N N 0.322 119.058 118.700 0.060 0.000 2.149 420 N HA -0.145 4.599 4.740 0.007 0.000 0.188 420 N C 1.836 177.304 175.510 -0.070 0.000 1.019 420 N CA 1.821 54.875 53.050 0.008 0.000 0.857 420 N CB -0.651 37.832 38.487 -0.008 0.000 0.997 420 N HN 0.365 nan 8.380 nan 0.000 0.426 421 T N 0.411 114.872 114.554 -0.155 0.000 2.708 421 T HA -0.097 4.258 4.350 0.007 0.000 0.266 421 T C 1.456 176.004 174.700 -0.253 0.000 1.037 421 T CA 1.046 62.988 62.100 -0.263 0.000 1.146 421 T CB -0.299 68.299 68.868 -0.451 0.000 0.865 421 T HN 0.255 nan 8.240 nan 0.000 0.435 422 Y N 1.761 122.008 120.300 -0.088 0.000 2.516 422 Y HA 0.041 4.595 4.550 0.007 0.000 0.291 422 Y C 2.819 178.423 175.900 -0.494 0.000 1.131 422 Y CA 0.168 58.154 58.100 -0.190 0.000 1.281 422 Y CB -0.861 37.559 38.460 -0.066 0.000 1.013 422 Y HN 0.267 nan 8.280 nan 0.000 0.554 423 S N -0.575 114.891 115.700 -0.391 0.000 2.440 423 S HA -0.149 4.325 4.470 0.007 0.000 0.238 423 S C 1.541 175.932 174.600 -0.348 0.000 1.010 423 S CA 1.124 58.953 58.200 -0.618 0.000 0.972 423 S CB -0.764 62.319 63.200 -0.195 0.000 0.774 423 S HN 0.396 nan 8.310 nan 0.000 0.501 424 S N 0.084 115.662 115.700 -0.203 0.000 2.537 424 S HA 0.521 4.995 4.470 0.007 0.000 0.246 424 S C 0.016 174.557 174.600 -0.099 0.000 1.036 424 S CA -0.424 57.701 58.200 -0.125 0.000 1.041 424 S CB 0.026 63.177 63.200 -0.082 0.000 0.799 424 S HN 0.357 nan 8.310 nan 0.000 0.456 425 S N 1.069 116.695 115.700 -0.123 0.000 2.536 425 S HA 0.555 5.030 4.470 0.007 0.000 0.287 425 S C 0.565 175.118 174.600 -0.079 0.000 1.101 425 S CA -0.143 58.014 58.200 -0.071 0.000 0.950 425 S CB 1.710 64.897 63.200 -0.022 0.000 1.056 425 S HN 0.451 nan 8.310 nan 0.000 0.481 426 T N 1.036 115.563 114.554 -0.045 0.000 3.054 426 T HA 0.304 4.658 4.350 0.007 0.000 0.255 426 T C 0.407 175.095 174.700 -0.019 0.000 1.035 426 T CA -0.175 61.908 62.100 -0.027 0.000 0.941 426 T CB -0.188 68.672 68.868 -0.013 0.000 1.026 426 T HN 0.652 nan 8.240 nan 0.000 0.533 427 Q N 1.679 121.464 119.800 -0.025 0.000 2.386 427 Q HA 0.191 4.535 4.340 0.007 0.000 0.282 427 Q C 0.799 176.776 176.000 -0.038 0.000 1.050 427 Q CA -0.402 55.388 55.803 -0.022 0.000 0.918 427 Q CB 0.510 29.238 28.738 -0.017 0.000 1.266 427 Q HN 0.193 nan 8.270 nan 0.000 0.423 428 N N 1.999 120.681 118.700 -0.030 0.000 2.104 428 N HA -0.178 4.566 4.740 0.007 0.000 0.190 428 N C 1.135 176.588 175.510 -0.095 0.000 1.024 428 N CA 1.422 54.446 53.050 -0.044 0.000 0.853 428 N CB 0.067 38.541 38.487 -0.021 0.000 1.008 428 N HN 0.509 nan 8.380 nan 0.000 0.424 429 E N 0.752 120.901 120.200 -0.085 0.000 2.153 429 E HA -0.014 4.340 4.350 0.007 0.000 0.194 429 E C 1.882 178.341 176.600 -0.235 0.000 0.988 429 E CA 1.101 57.426 56.400 -0.125 0.000 0.811 429 E CB -0.202 29.461 29.700 -0.061 0.000 0.746 429 E HN 0.380 nan 8.360 nan 0.000 0.466 430 A N 0.481 123.188 122.820 -0.189 0.000 1.930 430 A HA -0.066 4.258 4.320 0.007 0.000 0.215 430 A C 2.167 179.567 177.584 -0.307 0.000 1.176 430 A CA 0.766 52.645 52.037 -0.263 0.000 0.632 430 A CB -0.452 18.521 19.000 -0.045 0.000 0.819 430 A HN 0.162 nan 8.150 nan 0.000 0.445 431 I N 0.117 120.569 120.570 -0.198 0.000 2.179 431 I HA -0.239 3.935 4.170 0.007 0.000 0.242 431 I C 2.160 178.086 176.117 -0.318 0.000 1.088 431 I CA 0.962 62.162 61.300 -0.166 0.000 1.357 431 I CB -0.325 37.620 38.000 -0.092 0.000 1.051 431 I HN 0.226 nan 8.210 nan 0.000 0.409 432 I N 0.552 120.886 120.570 -0.393 0.000 2.179 432 I HA -0.232 3.942 4.170 0.007 0.000 0.242 432 I C 2.673 178.434 176.117 -0.593 0.000 1.088 432 I CA 1.574 62.538 61.300 -0.561 0.000 1.357 432 I CB -1.264 36.366 38.000 -0.616 0.000 1.051 432 I HN 0.179 nan 8.210 nan 0.000 0.409 433 S N 0.109 115.447 115.700 -0.603 0.000 2.399 433 S HA -0.204 4.270 4.470 0.007 0.000 0.231 433 S C 1.974 176.262 174.600 -0.520 0.000 1.022 433 S CA 0.921 58.702 58.200 -0.699 0.000 0.983 433 S CB -0.512 61.894 63.200 -1.324 0.000 0.803 433 S HN 0.417 nan 8.310 nan 0.000 0.480 434 Y N 2.521 122.461 120.300 -0.600 0.000 2.163 434 Y HA -0.027 4.528 4.550 0.009 0.000 0.288 434 Y C 1.840 177.515 175.900 -0.376 0.000 1.136 434 Y CA 1.019 58.937 58.100 -0.303 0.000 1.147 434 Y CB -0.662 37.659 38.460 -0.232 0.000 0.987 434 Y HN 0.145 nan 8.280 nan 0.000 0.509 435 L N -1.115 119.731 121.223 -0.627 0.000 2.083 435 L HA -0.223 4.121 4.340 0.007 0.000 0.209 435 L C 2.255 178.751 176.870 -0.623 0.000 1.083 435 L CA 1.730 55.944 54.840 -1.044 0.000 0.752 435 L CB -1.082 40.257 42.059 -1.201 0.000 0.899 435 L HN 0.187 nan 8.230 nan 0.000 0.433 436 T N 0.198 114.521 114.554 -0.385 0.000 2.674 436 T HA -0.172 4.182 4.350 0.007 0.000 0.265 436 T C 2.070 176.703 174.700 -0.112 0.000 1.039 436 T CA 1.475 63.475 62.100 -0.167 0.000 1.150 436 T CB -0.273 68.550 68.868 -0.074 0.000 0.864 436 T HN 0.440 nan 8.240 nan 0.000 0.427 437 A N 1.134 123.900 122.820 -0.091 0.000 1.902 437 A HA -0.005 4.319 4.320 0.007 0.000 0.217 437 A C 2.344 179.879 177.584 -0.082 0.000 1.181 437 A CA 1.247 53.274 52.037 -0.016 0.000 0.623 437 A CB -0.927 18.135 19.000 0.103 0.000 0.818 437 A HN 0.469 nan 8.150 nan 0.000 0.443 438 L N -0.861 120.240 121.223 -0.203 0.000 2.012 438 L HA -0.229 4.115 4.340 0.007 0.000 0.210 438 L C 3.126 179.930 176.870 -0.111 0.000 1.073 438 L CA 1.227 55.941 54.840 -0.209 0.000 0.748 438 L CB -0.567 41.238 42.059 -0.422 0.000 0.891 438 L HN 0.450 nan 8.230 nan 0.000 0.431 439 A N -0.155 122.641 122.820 -0.040 0.000 1.902 439 A HA -0.149 4.175 4.320 0.007 0.000 0.217 439 A C 2.522 179.925 177.584 -0.303 0.000 1.181 439 A CA 1.630 53.596 52.037 -0.119 0.000 0.623 439 A CB -0.702 18.279 19.000 -0.032 0.000 0.818 439 A HN 0.410 nan 8.150 nan 0.000 0.443 440 A N -0.581 122.113 122.820 -0.210 0.000 1.940 440 A HA -0.193 4.131 4.320 0.007 0.000 0.219 440 A C 2.088 179.628 177.584 -0.073 0.000 1.176 440 A CA 1.857 53.820 52.037 -0.123 0.000 0.631 440 A CB -0.423 18.605 19.000 0.047 0.000 0.814 440 A HN 0.516 nan 8.150 nan 0.000 0.446 441 E N 0.212 120.361 120.200 -0.086 0.000 2.072 441 E HA -0.124 4.230 4.350 0.007 0.000 0.191 441 E C 1.949 178.472 176.600 -0.128 0.000 0.985 441 E CA 1.118 57.480 56.400 -0.063 0.000 0.801 441 E CB -0.247 29.434 29.700 -0.031 0.000 0.750 441 E HN 0.673 nan 8.360 nan 0.000 0.452 442 I N 0.558 121.015 120.570 -0.188 0.000 2.226 442 I HA -0.191 3.984 4.170 0.007 0.000 0.245 442 I C 1.941 177.791 176.117 -0.444 0.000 1.100 442 I CA 0.589 61.770 61.300 -0.199 0.000 1.374 442 I CB -0.144 37.724 38.000 -0.220 0.000 1.057 442 I HN -0.120 nan 8.210 nan 0.000 0.413 443 R N 2.740 122.791 120.500 -0.748 0.000 2.609 443 R HA 0.047 4.391 4.340 0.007 0.000 0.271 443 R C -0.295 175.586 176.300 -0.699 0.000 1.403 443 R CA -0.038 55.327 56.100 -1.225 0.000 1.138 443 R CB 0.012 29.587 30.300 -1.208 0.000 1.142 443 R HN 0.132 nan 8.270 nan 0.000 0.559 444 K N 4.576 124.576 120.400 -0.667 0.000 2.480 444 K HA 0.015 4.340 4.320 0.007 0.000 0.241 444 K C -0.669 175.644 176.600 -0.479 0.000 1.261 444 K CA 0.031 55.879 56.287 -0.733 0.000 1.193 444 K CB 0.130 32.044 32.500 -0.977 0.000 1.598 444 K HN 0.679 nan 8.250 nan 0.000 0.278 445 E N -1.804 118.275 120.200 -0.201 0.000 2.402 445 E HA 0.334 4.688 4.350 0.007 0.000 0.270 445 E C -1.282 175.340 176.600 0.036 0.000 1.131 445 E CA -1.124 55.285 56.400 0.016 0.000 0.884 445 E CB 0.817 30.568 29.700 0.086 0.000 1.564 445 E HN -0.090 nan 8.360 nan 0.000 0.456 446 S N -0.187 115.548 115.700 0.059 0.000 2.519 446 S HA 0.657 5.132 4.470 0.007 0.000 0.309 446 S C -1.097 173.637 174.600 0.223 0.000 1.100 446 S CA -0.749 57.484 58.200 0.055 0.000 1.059 446 S CB 1.072 64.215 63.200 -0.094 0.000 1.008 446 S HN 0.471 nan 8.310 nan 0.000 0.478 447 R N 1.894 122.593 120.500 0.331 0.000 2.515 447 R HA 0.532 4.876 4.340 0.007 0.000 0.278 447 R C 0.586 177.110 176.300 0.374 0.000 1.107 447 R CA 0.358 56.652 56.100 0.324 0.000 0.945 447 R CB 0.912 31.410 30.300 0.331 0.000 1.219 447 R HN 0.921 nan 8.270 nan 0.000 0.434 448 G N 3.929 112.865 108.800 0.226 0.000 2.611 448 G HA2 -0.474 3.490 3.960 0.007 0.000 0.301 448 G HA3 -0.474 3.490 3.960 0.007 0.000 0.301 448 G C 0.262 175.315 174.900 0.255 0.000 1.233 448 G CA 0.780 45.988 45.100 0.180 0.000 0.993 448 G HN 0.836 nan 8.290 nan 0.000 0.553 449 N N 0.457 119.342 118.700 0.308 0.000 2.449 449 N HA 0.033 4.777 4.740 0.007 0.000 0.191 449 N C 0.714 176.442 175.510 0.364 0.000 1.161 449 N CA 1.283 54.519 53.050 0.309 0.000 0.863 449 N CB -0.070 38.592 38.487 0.292 0.000 0.980 449 N HN 0.875 nan 8.380 nan 0.000 0.458 450 H N -0.172 119.086 119.070 0.314 0.000 2.661 450 H HA 0.253 4.809 4.556 0.000 0.000 0.290 450 H C -1.456 173.983 175.328 0.184 0.000 1.082 450 H CA -0.860 55.285 56.048 0.163 0.000 1.234 450 H CB -0.002 29.745 29.762 -0.024 0.000 1.387 450 H HN 0.097 nan 8.280 nan 0.000 0.476 451 F N 5.695 125.432 119.950 -0.355 0.000 2.467 451 F HA 0.444 4.969 4.527 -0.004 0.000 0.336 451 F C -0.784 174.804 175.800 -0.354 0.000 1.123 451 F CA -0.765 57.064 58.000 -0.284 0.000 0.964 451 F CB 0.872 39.789 39.000 -0.139 0.000 1.136 451 F HN 0.462 nan 8.300 nan 0.000 0.447 452 R N 5.578 125.518 120.500 -0.933 0.000 2.360 452 R HA 0.187 4.532 4.340 0.007 0.000 0.318 452 R C 0.917 176.741 176.300 -0.794 0.000 0.950 452 R CA -0.455 55.273 56.100 -0.619 0.000 0.837 452 R CB 1.595 31.709 30.300 -0.310 0.000 1.165 452 R HN 0.846 nan 8.270 nan 0.000 0.458 453 E N 1.887 121.800 120.200 -0.479 0.000 2.204 453 E HA -0.203 4.151 4.350 0.007 0.000 0.194 453 E C 0.241 176.660 176.600 -0.300 0.000 0.989 453 E CA 1.420 57.634 56.400 -0.310 0.000 0.824 453 E CB 0.133 29.818 29.700 -0.025 0.000 0.756 453 E HN 0.565 nan 8.360 nan 0.000 0.477 454 D N -0.259 119.965 120.400 -0.293 0.000 2.349 454 D HA -0.130 4.515 4.640 0.007 0.000 0.215 454 D C -0.224 175.664 176.300 -0.688 0.000 1.016 454 D CA 0.244 53.999 54.000 -0.407 0.000 0.870 454 D CB -0.175 40.416 40.800 -0.349 0.000 0.917 454 D HN 0.316 nan 8.370 nan 0.000 0.524 455 Y N -0.002 120.133 120.300 -0.275 0.000 2.529 455 Y HA 0.259 4.812 4.550 0.005 0.000 0.319 455 Y C -1.973 173.680 175.900 -0.412 0.000 1.063 455 Y CA -1.840 56.115 58.100 -0.241 0.000 1.178 455 Y CB 1.742 40.119 38.460 -0.139 0.000 1.123 455 Y HN -0.133 nan 8.280 nan 0.000 0.625 456 P HA -0.104 nan 4.420 nan 0.000 0.234 456 P C -0.494 176.519 177.300 -0.478 0.000 1.167 456 P CA 1.199 63.894 63.100 -0.675 0.000 0.763 456 P CB 0.229 31.509 31.700 -0.701 0.000 0.835 457 Y N -0.286 120.037 120.300 0.039 0.000 2.587 457 Y HA 0.479 5.029 4.550 -0.001 0.000 0.337 457 Y C 0.958 176.922 175.900 0.107 0.000 1.065 457 Y CA -1.958 56.195 58.100 0.087 0.000 1.126 457 Y CB 0.910 39.422 38.460 0.087 0.000 1.279 457 Y HN -0.359 nan 8.280 nan 0.000 0.489 458 K N 1.716 122.296 120.400 0.300 0.000 2.297 458 K HA 0.100 4.425 4.320 0.007 0.000 0.286 458 K C -1.016 175.717 176.600 0.221 0.000 1.053 458 K CA -0.362 56.063 56.287 0.229 0.000 0.940 458 K CB 0.453 33.068 32.500 0.192 0.000 1.019 458 K HN 0.649 nan 8.250 nan 0.000 0.475 459 D N 5.582 126.127 120.400 0.242 0.000 2.317 459 D HA 0.166 4.810 4.640 0.007 0.000 0.234 459 D C -1.889 174.532 176.300 0.202 0.000 1.112 459 D CA -2.393 51.750 54.000 0.239 0.000 0.840 459 D CB 1.832 42.838 40.800 0.344 0.000 1.078 459 D HN 0.329 nan 8.370 nan 0.000 0.486 460 P HA -0.086 nan 4.420 nan 0.000 0.218 460 P C 0.811 178.142 177.300 0.053 0.000 1.148 460 P CA 0.719 63.869 63.100 0.083 0.000 0.822 460 P CB 0.353 32.082 31.700 0.049 0.000 0.784 461 N N -2.287 116.419 118.700 0.011 0.000 2.550 461 N HA -0.103 4.641 4.740 0.007 0.000 0.186 461 N C 0.583 175.957 175.510 -0.227 0.000 1.110 461 N CA 0.741 53.716 53.050 -0.125 0.000 0.912 461 N CB -0.427 37.941 38.487 -0.199 0.000 0.968 461 N HN 0.361 nan 8.380 nan 0.000 0.448 462 W N 0.960 122.272 121.300 0.019 0.000 3.194 462 W HA 0.192 4.851 4.660 -0.001 0.000 0.408 462 W C 0.621 177.159 176.519 0.032 0.000 1.072 462 W CA -0.571 56.785 57.345 0.018 0.000 1.953 462 W CB 0.322 29.793 29.460 0.018 0.000 1.091 462 W HN -0.057 nan 8.180 nan 0.000 0.699 463 E N 2.742 123.060 120.200 0.197 0.000 2.392 463 E HA 0.024 4.378 4.350 0.007 0.000 0.307 463 E C 0.116 176.788 176.600 0.121 0.000 1.505 463 E CA 0.192 56.680 56.400 0.146 0.000 1.716 463 E CB -0.609 29.140 29.700 0.083 0.000 1.450 463 E HN 0.183 nan 8.360 nan 0.000 0.484 464 K N 0.141 120.657 120.400 0.194 0.000 2.555 464 K HA 0.471 4.796 4.320 0.007 0.000 0.279 464 K C -0.721 175.994 176.600 0.191 0.000 0.986 464 K CA -1.061 55.315 56.287 0.148 0.000 0.880 464 K CB 1.295 33.849 32.500 0.090 0.000 1.474 464 K HN -0.084 nan 8.250 nan 0.000 0.433 465 R N 0.556 121.092 120.500 0.060 0.000 2.543 465 R HA 0.474 4.819 4.340 0.007 0.000 0.268 465 R C -0.227 176.003 176.300 -0.117 0.000 1.067 465 R CA -0.679 55.360 56.100 -0.102 0.000 1.142 465 R CB 0.610 30.652 30.300 -0.430 0.000 1.110 465 R HN 0.477 nan 8.270 nan 0.000 0.549 466 I N 2.399 122.814 120.570 -0.258 0.000 2.382 466 I HA 0.236 4.410 4.170 0.007 0.000 0.285 466 I C -0.931 174.868 176.117 -0.530 0.000 1.007 466 I CA -0.554 60.576 61.300 -0.283 0.000 1.142 466 I CB 0.682 38.437 38.000 -0.408 0.000 1.289 466 I HN 0.372 nan 8.210 nan 0.000 0.453 467 Y N 5.644 125.809 120.300 -0.225 0.000 2.376 467 Y HA 0.566 5.124 4.550 0.012 0.000 0.325 467 Y C -0.323 175.361 175.900 -0.360 0.000 1.199 467 Y CA -0.373 57.605 58.100 -0.203 0.000 1.206 467 Y CB 1.283 39.731 38.460 -0.020 0.000 1.229 467 Y HN 0.277 nan 8.280 nan 0.000 0.480 468 F N 1.198 121.357 119.950 0.348 0.000 2.563 468 F HA 0.592 5.123 4.527 0.007 0.000 0.316 468 F C -0.523 175.540 175.800 0.439 0.000 1.076 468 F CA -1.351 56.840 58.000 0.318 0.000 0.921 468 F CB 2.264 41.344 39.000 0.134 0.000 1.209 468 F HN 0.269 nan 8.300 nan 0.000 0.462 469 K N 2.513 123.289 120.400 0.627 0.000 2.543 469 K HA 0.605 4.930 4.320 0.007 0.000 0.255 469 K C -2.197 174.473 176.600 0.116 0.000 0.934 469 K CA -0.879 55.593 56.287 0.309 0.000 0.810 469 K CB 2.307 34.895 32.500 0.147 0.000 1.315 469 K HN 0.619 nan 8.250 nan 0.000 0.433 470 L N 4.441 125.417 121.223 -0.411 0.000 2.367 470 L HA 0.416 4.761 4.340 0.007 0.000 0.275 470 L C -0.823 175.961 176.870 -0.143 0.000 1.129 470 L CA 0.148 54.753 54.840 -0.392 0.000 0.839 470 L CB 1.297 42.883 42.059 -0.788 0.000 1.133 470 L HN 0.528 nan 8.230 nan 0.000 0.453 471 V N 3.652 123.547 119.914 -0.032 0.000 3.040 471 V HA 0.722 4.847 4.120 0.007 0.000 0.312 471 V C -0.399 175.697 176.094 0.002 0.000 1.115 471 V CA -0.831 61.463 62.300 -0.010 0.000 0.998 471 V CB 1.425 33.265 31.823 0.028 0.000 1.042 471 V HN 0.695 nan 8.190 nan 0.000 0.433 472 V N 0.000 119.912 119.914 -0.003 0.000 2.409 472 V HA 0.000 4.124 4.120 0.007 0.000 0.244 472 V CA 0.000 62.302 62.300 0.004 0.000 1.235 472 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 472 V HN 0.000 nan 8.190 nan 0.000 0.556