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 1y0r_1_A DATA FIRST_RESID 6 DATA SEQUENCE MVDYELLKKV VEAPGVSGYE FLGIRDVVIE EIKDYVDEVK VDKLGNVIAH DATA SEQUENCE KKGEGPKVMI AAHMDQIGLM VTHIEKNGFL RVAPIGGVDP KTLIAQRFKV DATA SEQUENCE WIDKGKFIYG VGASXXXXXX XXXXXXXAPD WDQIFIDIGA ESKEEAEDMG DATA SEQUENCE VKIGTVITWD GRLERLGKHR FVSIAFDDRI AVYTILEVAK QLKDAKADVY DATA SEQUENCE FVATVQEEVG LRGARTSAFG IEPDYGFAID VTIAADIPGT PEHKQVTHLG DATA SEQUENCE KGTAIKIMDR SVICHPTIVR WLEELAKKHE IPYQLEILLG GGTDAGAIHL DATA SEQUENCE TKAGVPTGAL SVPARYIHSN TEVVDERDVD ATVELMTKAL ENIHEL 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.380 176.300 0.133 0.000 1.140 6 M CA 0.000 55.383 55.300 0.138 0.000 0.988 6 M CB 0.000 32.686 32.600 0.143 0.000 1.302 7 V N -2.039 117.958 119.914 0.139 0.000 3.019 7 V HA 0.650 4.773 4.120 0.005 0.000 0.317 7 V C -0.721 175.455 176.094 0.138 0.000 1.094 7 V CA -0.666 61.702 62.300 0.112 0.000 1.000 7 V CB 2.017 33.728 31.823 -0.187 0.000 1.060 7 V HN 0.166 nan 8.190 nan 0.000 0.443 8 D N 0.974 121.511 120.400 0.227 0.000 2.483 8 D HA 0.128 4.771 4.640 0.005 0.000 0.220 8 D C 0.645 177.024 176.300 0.132 0.000 1.173 8 D CA -0.079 54.042 54.000 0.202 0.000 0.964 8 D CB 0.130 41.073 40.800 0.237 0.000 1.046 8 D HN 0.709 nan 8.370 nan 0.000 0.517 9 Y N 3.091 123.381 120.300 -0.017 0.000 2.102 9 Y HA -0.263 4.290 4.550 0.005 0.000 0.280 9 Y C 2.041 177.930 175.900 -0.019 0.000 1.178 9 Y CA 2.266 60.333 58.100 -0.055 0.000 1.146 9 Y CB 0.206 38.684 38.460 0.030 0.000 0.968 9 Y HN 0.475 nan 8.280 nan 0.000 0.504 10 E N -0.289 119.999 120.200 0.147 0.000 2.077 10 E HA -0.242 4.111 4.350 0.005 0.000 0.193 10 E C 2.169 178.778 176.600 0.015 0.000 0.989 10 E CA 1.434 57.879 56.400 0.075 0.000 0.800 10 E CB -0.372 29.395 29.700 0.113 0.000 0.746 10 E HN 0.486 nan 8.360 nan 0.000 0.452 11 L N 1.005 122.264 121.223 0.060 0.000 2.056 11 L HA -0.129 4.214 4.340 0.005 0.000 0.207 11 L C 2.406 179.314 176.870 0.063 0.000 1.078 11 L CA 1.251 56.145 54.840 0.091 0.000 0.749 11 L CB -0.704 41.458 42.059 0.171 0.000 0.901 11 L HN 0.231 nan 8.230 nan 0.000 0.433 12 L N -0.036 121.157 121.223 -0.050 0.000 2.046 12 L HA -0.225 4.118 4.340 0.005 0.000 0.208 12 L C 2.572 179.320 176.870 -0.203 0.000 1.077 12 L CA 2.068 56.775 54.840 -0.221 0.000 0.747 12 L CB -0.855 40.852 42.059 -0.587 0.000 0.896 12 L HN 0.388 nan 8.230 nan 0.000 0.432 13 K N -0.531 119.702 120.400 -0.278 0.000 2.063 13 K HA -0.220 4.103 4.320 0.005 0.000 0.208 13 K C 2.122 178.662 176.600 -0.101 0.000 1.048 13 K CA 1.655 57.803 56.287 -0.232 0.000 0.928 13 K CB -0.041 32.315 32.500 -0.240 0.000 0.713 13 K HN 0.331 nan 8.250 nan 0.000 0.442 14 K N 0.229 120.598 120.400 -0.052 0.000 2.057 14 K HA -0.129 4.194 4.320 0.005 0.000 0.207 14 K C 2.069 178.664 176.600 -0.009 0.000 1.049 14 K CA 1.681 57.962 56.287 -0.011 0.000 0.931 14 K CB -0.108 32.401 32.500 0.014 0.000 0.714 14 K HN 0.199 nan 8.250 nan 0.000 0.440 15 V N -0.911 119.001 119.914 -0.003 0.000 2.488 15 V HA -0.125 3.998 4.120 0.005 0.000 0.246 15 V C 2.180 178.267 176.094 -0.012 0.000 1.046 15 V CA 1.339 63.644 62.300 0.009 0.000 1.053 15 V CB -0.736 31.117 31.823 0.050 0.000 0.679 15 V HN 0.161 nan 8.190 nan 0.000 0.458 16 V N -0.916 118.972 119.914 -0.042 0.000 2.719 16 V HA 0.037 4.160 4.120 0.005 0.000 0.252 16 V C 2.143 178.201 176.094 -0.061 0.000 1.065 16 V CA 1.850 64.107 62.300 -0.071 0.000 1.086 16 V CB -0.966 30.751 31.823 -0.177 0.000 0.700 16 V HN 0.622 nan 8.190 nan 0.000 0.467 17 E N 1.485 121.656 120.200 -0.048 0.000 2.479 17 E HA 0.400 4.753 4.350 0.005 0.000 0.193 17 E C 1.053 177.656 176.600 0.005 0.000 1.049 17 E CA 0.421 56.813 56.400 -0.014 0.000 0.870 17 E CB 0.270 29.965 29.700 -0.008 0.000 0.944 17 E HN 0.725 nan 8.360 nan 0.000 0.492 18 A N 3.563 126.368 122.820 -0.024 0.000 2.409 18 A HA 0.263 4.586 4.320 0.005 0.000 0.262 18 A C -2.162 175.341 177.584 -0.135 0.000 1.113 18 A CA -1.341 50.656 52.037 -0.066 0.000 0.790 18 A CB 0.018 18.983 19.000 -0.058 0.000 1.046 18 A HN -0.082 nan 8.150 nan 0.000 0.496 19 P HA 0.400 nan 4.420 nan 0.000 0.275 19 P C 0.106 177.187 177.300 -0.365 0.000 1.228 19 P CA 0.099 62.918 63.100 -0.469 0.000 0.786 19 P CB 1.341 32.270 31.700 -1.286 0.000 0.927 20 G N 1.374 110.018 108.800 -0.260 0.000 4.314 20 G HA2 0.325 4.288 3.960 0.005 0.000 0.249 20 G HA3 0.325 4.288 3.960 0.005 0.000 0.249 20 G C -0.390 174.465 174.900 -0.075 0.000 3.443 20 G CA -0.431 44.564 45.100 -0.174 0.000 0.602 20 G HN 0.490 nan 8.290 nan 0.000 0.241 21 V N -0.860 119.006 119.914 -0.080 0.000 3.133 21 V HA 0.711 4.834 4.120 0.005 0.000 0.305 21 V C 0.927 177.061 176.094 0.066 0.000 1.084 21 V CA -0.431 61.866 62.300 -0.006 0.000 1.089 21 V CB 1.123 32.920 31.823 -0.042 0.000 1.073 21 V HN 0.501 nan 8.190 nan 0.000 0.477 22 S N 2.282 118.028 115.700 0.076 0.000 2.593 22 S HA 0.379 4.852 4.470 0.005 0.000 0.300 22 S C 1.421 176.126 174.600 0.174 0.000 1.267 22 S CA 0.655 58.913 58.200 0.097 0.000 1.065 22 S CB -0.013 63.223 63.200 0.060 0.000 0.807 22 S HN 2.263 nan 8.310 nan 0.000 0.499 23 G N 2.358 111.225 108.800 0.112 0.000 2.267 23 G HA2 -0.304 3.659 3.960 0.005 0.000 0.257 23 G HA3 -0.304 3.659 3.960 0.005 0.000 0.257 23 G C 0.146 174.950 174.900 -0.160 0.000 0.998 23 G CA 0.307 45.426 45.100 0.032 0.000 0.620 23 G HN 0.749 nan 8.290 nan 0.000 0.529 24 Y N 0.655 120.939 120.300 -0.027 0.000 2.698 24 Y HA 0.449 5.002 4.550 0.005 0.000 0.261 24 Y C 1.592 177.204 175.900 -0.481 0.000 1.104 24 Y CA 0.085 58.003 58.100 -0.304 0.000 1.145 24 Y CB 0.676 38.935 38.460 -0.335 0.000 1.191 24 Y HN 0.255 nan 8.280 nan 0.000 0.564 25 E N 0.125 120.262 120.200 -0.105 0.000 2.204 25 E HA -0.186 4.167 4.350 0.005 0.000 0.195 25 E C 1.525 178.055 176.600 -0.118 0.000 0.990 25 E CA 1.408 57.758 56.400 -0.083 0.000 0.821 25 E CB -0.400 29.317 29.700 0.029 0.000 0.750 25 E HN 0.712 nan 8.360 nan 0.000 0.477 26 F N -0.535 119.396 119.950 -0.030 0.000 2.451 26 F HA 0.016 4.546 4.527 0.005 0.000 0.299 26 F C 1.421 177.201 175.800 -0.034 0.000 1.101 26 F CA 0.576 58.557 58.000 -0.032 0.000 1.436 26 F CB -0.499 38.475 39.000 -0.043 0.000 1.074 26 F HN -0.085 nan 8.300 nan 0.000 0.553 27 L N 0.189 120.983 121.223 -0.716 0.000 2.465 27 L HA 0.173 4.516 4.340 0.005 0.000 0.224 27 L C 2.054 178.746 176.870 -0.297 0.000 1.145 27 L CA 1.083 55.630 54.840 -0.490 0.000 0.834 27 L CB -0.510 41.179 42.059 -0.617 0.000 0.944 27 L HN 0.612 nan 8.230 nan 0.000 0.451 28 G N -1.097 107.563 108.800 -0.233 0.000 4.286 28 G HA2 -0.117 3.846 3.960 0.005 0.000 0.204 28 G HA3 -0.117 3.846 3.960 0.005 0.000 0.204 28 G C 0.756 175.599 174.900 -0.095 0.000 1.218 28 G CA 0.136 45.135 45.100 -0.169 0.000 1.010 28 G HN -0.005 nan 8.290 nan 0.000 0.384 29 I N 1.960 122.469 120.570 -0.102 0.000 2.264 29 I HA 0.073 4.246 4.170 0.005 0.000 0.248 29 I C 2.493 178.605 176.117 -0.009 0.000 1.111 29 I CA 2.036 63.309 61.300 -0.046 0.000 1.382 29 I CB -0.261 37.716 38.000 -0.038 0.000 1.060 29 I HN 0.272 nan 8.210 nan 0.000 0.418 30 R N 0.405 120.906 120.500 0.003 0.000 2.094 30 R HA -0.225 4.118 4.340 0.005 0.000 0.239 30 R C 1.836 178.158 176.300 0.037 0.000 1.137 30 R CA 2.300 58.423 56.100 0.039 0.000 0.943 30 R CB -0.517 29.827 30.300 0.073 0.000 0.850 30 R HN 0.385 nan 8.270 nan 0.000 0.433 31 D N -0.134 120.285 120.400 0.031 0.000 2.178 31 D HA -0.104 4.539 4.640 0.005 0.000 0.202 31 D C 1.975 178.290 176.300 0.025 0.000 0.974 31 D CA 0.941 54.960 54.000 0.031 0.000 0.841 31 D CB -0.074 40.745 40.800 0.031 0.000 0.953 31 D HN 0.130 nan 8.370 nan 0.000 0.478 32 V N 0.716 120.640 119.914 0.017 0.000 2.307 32 V HA -0.197 3.926 4.120 0.005 0.000 0.245 32 V C 2.674 178.781 176.094 0.023 0.000 1.045 32 V CA 0.981 63.292 62.300 0.018 0.000 1.024 32 V CB -0.416 31.413 31.823 0.010 0.000 0.651 32 V HN 0.055 nan 8.190 nan 0.000 0.449 33 V N -0.074 119.855 119.914 0.024 0.000 2.295 33 V HA -0.271 3.852 4.120 0.005 0.000 0.246 33 V C 2.188 178.302 176.094 0.033 0.000 1.049 33 V CA 2.266 64.582 62.300 0.027 0.000 1.024 33 V CB -0.491 31.353 31.823 0.035 0.000 0.648 33 V HN 0.438 nan 8.190 nan 0.000 0.447 34 I N 0.016 120.609 120.570 0.038 0.000 2.179 34 I HA -0.281 3.892 4.170 0.005 0.000 0.242 34 I C 2.633 178.769 176.117 0.032 0.000 1.088 34 I CA 2.139 63.463 61.300 0.040 0.000 1.357 34 I CB -0.416 37.608 38.000 0.040 0.000 1.051 34 I HN 0.437 nan 8.210 nan 0.000 0.409 35 E N 0.986 121.203 120.200 0.028 0.000 2.110 35 E HA -0.241 4.112 4.350 0.005 0.000 0.193 35 E C 1.823 178.442 176.600 0.032 0.000 0.988 35 E CA 1.228 57.642 56.400 0.024 0.000 0.804 35 E CB 0.131 29.846 29.700 0.024 0.000 0.745 35 E HN 0.390 nan 8.360 nan 0.000 0.458 36 E N 0.046 120.271 120.200 0.043 0.000 2.371 36 E HA -0.019 4.334 4.350 0.005 0.000 0.194 36 E C 1.801 178.471 176.600 0.117 0.000 1.012 36 E CA 0.383 56.824 56.400 0.068 0.000 0.860 36 E CB 0.344 30.066 29.700 0.037 0.000 0.811 36 E HN 0.448 nan 8.360 nan 0.000 0.502 37 I N 0.869 121.488 120.570 0.082 0.000 4.139 37 I HA -0.073 4.100 4.170 0.005 0.000 0.320 37 I C 2.135 178.310 176.117 0.096 0.000 1.290 37 I CA 0.196 61.562 61.300 0.110 0.000 1.253 37 I CB 0.218 38.225 38.000 0.011 0.000 1.122 37 I HN -0.073 nan 8.210 nan 0.000 0.421 38 K N 0.188 120.607 120.400 0.031 0.000 2.127 38 K HA -0.239 4.084 4.320 0.005 0.000 0.208 38 K C 0.894 177.437 176.600 -0.094 0.000 1.047 38 K CA 2.041 58.320 56.287 -0.012 0.000 0.927 38 K CB -0.505 31.986 32.500 -0.015 0.000 0.716 38 K HN 0.239 nan 8.250 nan 0.000 0.450 39 D N -0.241 120.019 120.400 -0.234 0.000 2.378 39 D HA -0.071 4.572 4.640 0.005 0.000 0.227 39 D C 0.609 176.545 176.300 -0.606 0.000 1.012 39 D CA 0.798 54.533 54.000 -0.441 0.000 0.905 39 D CB 0.045 40.498 40.800 -0.578 0.000 0.895 39 D HN 0.422 nan 8.370 nan 0.000 0.532 40 Y N -0.247 120.022 120.300 -0.051 0.000 2.467 40 Y HA 0.139 4.692 4.550 0.005 0.000 0.250 40 Y C 0.880 176.759 175.900 -0.035 0.000 1.155 40 Y CA -0.499 57.565 58.100 -0.059 0.000 1.249 40 Y CB 0.489 38.886 38.460 -0.106 0.000 1.146 40 Y HN -0.217 nan 8.280 nan 0.000 0.524 41 V N -4.583 115.366 119.914 0.059 0.000 3.158 41 V HA 0.476 4.599 4.120 0.005 0.000 0.311 41 V C 0.288 176.373 176.094 -0.015 0.000 1.181 41 V CA -0.851 61.480 62.300 0.052 0.000 1.054 41 V CB 2.080 33.968 31.823 0.108 0.000 1.085 41 V HN -0.123 nan 8.190 nan 0.000 0.446 42 D N 0.754 121.119 120.400 -0.060 0.000 2.183 42 D HA 0.092 4.735 4.640 0.005 0.000 0.205 42 D C 0.448 176.726 176.300 -0.035 0.000 0.962 42 D CA 1.525 55.475 54.000 -0.082 0.000 0.849 42 D CB 0.581 41.276 40.800 -0.174 0.000 0.978 42 D HN 0.933 nan 8.370 nan 0.000 0.488 43 E N -0.344 119.859 120.200 0.004 0.000 2.372 43 E HA 0.508 4.861 4.350 0.005 0.000 0.279 43 E C -1.492 175.164 176.600 0.094 0.000 0.946 43 E CA -0.838 55.594 56.400 0.053 0.000 0.769 43 E CB 2.295 32.045 29.700 0.083 0.000 1.230 43 E HN -0.289 nan 8.360 nan 0.000 0.442 44 V N 2.058 122.021 119.914 0.083 0.000 2.531 44 V HA 0.487 4.610 4.120 0.005 0.000 0.301 44 V C -0.478 175.669 176.094 0.088 0.000 1.034 44 V CA -0.716 61.641 62.300 0.096 0.000 0.865 44 V CB 1.613 33.480 31.823 0.074 0.000 0.995 44 V HN 0.615 nan 8.190 nan 0.000 0.424 45 K N 2.989 123.451 120.400 0.103 0.000 2.395 45 K HA 0.835 5.158 4.320 0.005 0.000 0.247 45 K C -1.643 175.004 176.600 0.080 0.000 0.973 45 K CA -0.939 55.399 56.287 0.085 0.000 0.828 45 K CB 3.028 35.584 32.500 0.092 0.000 1.272 45 K HN 0.349 nan 8.250 nan 0.000 0.439 46 V N 2.682 122.632 119.914 0.060 0.000 2.407 46 V HA 0.076 4.199 4.120 0.005 0.000 0.291 46 V C -0.329 175.789 176.094 0.040 0.000 1.018 46 V CA -0.850 61.482 62.300 0.053 0.000 0.842 46 V CB 1.337 33.185 31.823 0.043 0.000 0.996 46 V HN 0.887 nan 8.190 nan 0.000 0.426 47 D N 5.016 125.441 120.400 0.042 0.000 2.440 47 D HA 0.187 4.830 4.640 0.005 0.000 0.269 47 D C 1.049 177.355 176.300 0.010 0.000 1.249 47 D CA -0.531 53.486 54.000 0.028 0.000 1.055 47 D CB 0.762 41.582 40.800 0.033 0.000 1.104 47 D HN 0.077 nan 8.370 nan 0.000 0.561 48 K N -0.931 119.469 120.400 -0.000 0.000 2.103 48 K HA -0.034 4.289 4.320 0.005 0.000 0.207 48 K C 1.655 178.241 176.600 -0.024 0.000 1.048 48 K CA 0.766 57.041 56.287 -0.018 0.000 0.930 48 K CB -0.492 31.993 32.500 -0.024 0.000 0.716 48 K HN 0.364 nan 8.250 nan 0.000 0.444 49 L N -0.748 120.469 121.223 -0.011 0.000 2.558 49 L HA 0.124 4.466 4.340 0.005 0.000 0.225 49 L C 1.282 178.157 176.870 0.008 0.000 1.128 49 L CA 1.252 56.086 54.840 -0.009 0.000 0.868 49 L CB -0.761 41.297 42.059 -0.002 0.000 1.006 49 L HN 0.479 nan 8.230 nan 0.000 0.454 50 G N -0.904 107.907 108.800 0.018 0.000 2.184 50 G HA2 -0.226 3.737 3.960 0.005 0.000 0.206 50 G HA3 -0.226 3.737 3.960 0.005 0.000 0.206 50 G C 0.434 175.371 174.900 0.061 0.000 0.995 50 G CA -0.369 44.756 45.100 0.042 0.000 0.651 50 G HN 0.349 nan 8.290 nan 0.000 0.511 51 N N 0.335 119.071 118.700 0.060 0.000 2.454 51 N HA 0.312 5.055 4.740 0.005 0.000 0.254 51 N C 0.212 175.772 175.510 0.083 0.000 1.228 51 N CA 0.320 53.416 53.050 0.077 0.000 0.900 51 N CB 1.769 40.302 38.487 0.077 0.000 1.089 51 N HN 0.107 nan 8.380 nan 0.000 0.449 52 V N 3.806 123.778 119.914 0.096 0.000 2.383 52 V HA 0.349 4.472 4.120 0.005 0.000 0.275 52 V C 0.482 176.655 176.094 0.132 0.000 1.036 52 V CA -0.493 61.868 62.300 0.102 0.000 0.889 52 V CB 0.636 32.516 31.823 0.095 0.000 0.985 52 V HN 0.440 nan 8.190 nan 0.000 0.459 53 I N 4.674 125.330 120.570 0.144 0.000 2.382 53 I HA 0.620 4.793 4.170 0.005 0.000 0.285 53 I C 0.292 176.541 176.117 0.220 0.000 1.007 53 I CA -0.378 61.039 61.300 0.195 0.000 1.142 53 I CB 1.606 39.716 38.000 0.184 0.000 1.289 53 I HN 0.636 nan 8.210 nan 0.000 0.453 54 A N 6.096 129.073 122.820 0.262 0.000 2.256 54 A HA 0.368 4.691 4.320 0.005 0.000 0.317 54 A C -0.744 177.009 177.584 0.282 0.000 1.318 54 A CA -0.377 51.815 52.037 0.258 0.000 0.894 54 A CB 0.126 19.282 19.000 0.259 0.000 1.165 54 A HN 0.828 nan 8.150 nan 0.000 0.525 55 H N 2.527 121.614 119.070 0.029 0.000 2.552 55 H HA 0.427 4.986 4.556 0.005 0.000 0.311 55 H C -0.643 174.609 175.328 -0.127 0.000 1.071 55 H CA -0.649 55.266 56.048 -0.221 0.000 1.307 55 H CB 0.843 30.416 29.762 -0.315 0.000 1.416 55 H HN 0.464 nan 8.280 nan 0.000 0.464 56 K N 5.603 125.913 120.400 -0.150 0.000 2.419 56 K HA 0.164 4.487 4.320 0.005 0.000 0.244 56 K C -0.688 175.697 176.600 -0.359 0.000 1.045 56 K CA -0.675 55.509 56.287 -0.173 0.000 1.004 56 K CB 0.102 32.652 32.500 0.083 0.000 1.376 56 K HN 0.513 nan 8.250 nan 0.000 0.460 57 K N 1.727 121.740 120.400 -0.645 0.000 2.511 57 K HA 0.080 4.403 4.320 0.005 0.000 0.277 57 K C 0.347 176.853 176.600 -0.157 0.000 1.025 57 K CA 0.784 56.791 56.287 -0.468 0.000 1.112 57 K CB 0.352 32.643 32.500 -0.348 0.000 0.859 57 K HN 0.767 nan 8.250 nan 0.000 0.485 58 G N 1.911 110.686 108.800 -0.042 0.000 2.605 58 G HA2 0.288 4.251 3.960 0.005 0.000 0.296 58 G HA3 0.288 4.251 3.960 0.005 0.000 0.296 58 G C -1.009 173.899 174.900 0.014 0.000 1.304 58 G CA -0.801 44.294 45.100 -0.009 0.000 0.941 58 G HN 0.598 nan 8.290 nan 0.000 0.475 59 E N 0.058 120.257 120.200 -0.001 0.000 2.364 59 E HA 0.492 4.844 4.350 0.005 0.000 0.270 59 E C 0.730 177.335 176.600 0.009 0.000 1.398 59 E CA -0.003 56.395 56.400 -0.003 0.000 1.721 59 E CB 0.633 30.315 29.700 -0.030 0.000 1.525 59 E HN 0.795 nan 8.360 nan 0.000 0.446 60 G N 0.915 109.740 108.800 0.043 0.000 2.392 60 G HA2 0.132 4.094 3.960 0.005 0.000 0.260 60 G HA3 0.132 4.094 3.960 0.005 0.000 0.260 60 G C -2.841 172.118 174.900 0.098 0.000 1.226 60 G CA -1.026 44.118 45.100 0.072 0.000 0.913 60 G HN -0.008 nan 8.290 nan 0.000 0.483 61 P HA 0.250 nan 4.420 nan 0.000 0.266 61 P C -0.569 176.828 177.300 0.163 0.000 1.195 61 P CA 0.132 63.330 63.100 0.163 0.000 0.768 61 P CB 0.564 32.449 31.700 0.308 0.000 0.838 62 K N 2.387 122.860 120.400 0.122 0.000 2.316 62 K HA 0.314 4.637 4.320 0.005 0.000 0.289 62 K C -1.081 175.619 176.600 0.166 0.000 1.070 62 K CA -0.331 56.044 56.287 0.147 0.000 0.928 62 K CB 0.128 32.675 32.500 0.078 0.000 1.039 62 K HN 0.171 nan 8.250 nan 0.000 0.480 63 V N 5.996 126.038 119.914 0.213 0.000 2.540 63 V HA 0.355 4.478 4.120 0.005 0.000 0.302 63 V C -0.307 175.900 176.094 0.188 0.000 1.035 63 V CA -0.886 61.552 62.300 0.230 0.000 0.873 63 V CB 1.605 33.584 31.823 0.261 0.000 0.992 63 V HN 0.849 nan 8.190 nan 0.000 0.428 64 M N 5.724 125.423 119.600 0.166 0.000 2.205 64 M HA 0.687 5.170 4.480 0.005 0.000 0.344 64 M C -1.884 174.522 176.300 0.176 0.000 1.085 64 M CA -0.466 54.914 55.300 0.133 0.000 1.001 64 M CB 1.220 33.859 32.600 0.065 0.000 1.626 64 M HN 0.551 nan 8.290 nan 0.000 0.442 65 I N 4.976 125.630 120.570 0.140 0.000 2.410 65 I HA 0.573 4.746 4.170 0.005 0.000 0.286 65 I C -0.498 175.747 176.117 0.213 0.000 1.009 65 I CA -0.171 61.250 61.300 0.202 0.000 1.111 65 I CB 1.771 39.864 38.000 0.155 0.000 1.262 65 I HN 0.734 nan 8.210 nan 0.000 0.443 66 A N 4.863 127.807 122.820 0.207 0.000 2.342 66 A HA 0.986 5.309 4.320 0.005 0.000 0.323 66 A C -0.665 177.027 177.584 0.180 0.000 1.125 66 A CA -0.548 51.602 52.037 0.188 0.000 0.785 66 A CB 1.344 20.444 19.000 0.165 0.000 1.221 66 A HN 0.810 nan 8.150 nan 0.000 0.463 67 A N 2.034 124.950 122.820 0.159 0.000 2.381 67 A HA 0.664 4.987 4.320 0.005 0.000 0.299 67 A C -0.534 177.110 177.584 0.099 0.000 1.049 67 A CA -0.646 51.457 52.037 0.111 0.000 0.715 67 A CB 0.367 19.410 19.000 0.072 0.000 1.222 67 A HN 1.521 nan 8.150 nan 0.000 0.428 68 H N 0.677 119.812 119.070 0.109 0.000 2.610 68 H HA 0.519 5.078 4.556 0.005 0.000 0.336 68 H C 0.672 176.055 175.328 0.092 0.000 1.087 68 H CA -0.136 55.971 56.048 0.098 0.000 1.405 68 H CB 0.659 30.479 29.762 0.096 0.000 1.460 68 H HN 0.645 nan 8.280 nan 0.000 0.538 69 M N 0.458 120.119 119.600 0.101 0.000 2.428 69 M HA 0.150 4.633 4.480 0.005 0.000 0.239 69 M C -0.584 175.780 176.300 0.107 0.000 1.121 69 M CA -0.446 54.884 55.300 0.049 0.000 1.019 69 M CB 0.307 32.937 32.600 0.051 0.000 1.485 69 M HN 0.591 nan 8.290 nan 0.000 0.484 70 D N 2.484 123.028 120.400 0.241 0.000 2.313 70 D HA 0.189 4.831 4.640 0.005 0.000 0.247 70 D C -0.662 175.788 176.300 0.250 0.000 1.094 70 D CA -0.242 53.877 54.000 0.198 0.000 0.925 70 D CB 0.953 41.849 40.800 0.159 0.000 1.188 70 D HN 0.616 nan 8.370 nan 0.000 0.430 71 Q N 0.398 120.285 119.800 0.145 0.000 2.416 71 Q HA 0.536 4.879 4.340 0.005 0.000 0.279 71 Q C 0.196 176.248 176.000 0.088 0.000 1.101 71 Q CA -1.168 54.726 55.803 0.151 0.000 0.830 71 Q CB 1.860 30.671 28.738 0.122 0.000 1.402 71 Q HN 0.656 nan 8.270 nan 0.000 0.445 72 I N -1.691 118.924 120.570 0.073 0.000 2.823 72 I HA 0.810 4.983 4.170 0.005 0.000 0.290 72 I C 0.127 176.220 176.117 -0.041 0.000 1.091 72 I CA -0.047 61.245 61.300 -0.012 0.000 1.365 72 I CB 0.819 38.767 38.000 -0.085 0.000 1.427 72 I HN 0.870 nan 8.210 nan 0.000 0.583 73 G N 4.318 113.055 108.800 -0.105 0.000 2.494 73 G HA2 0.569 4.532 3.960 0.005 0.000 0.308 73 G HA3 0.569 4.532 3.960 0.005 0.000 0.308 73 G C -1.495 173.306 174.900 -0.165 0.000 1.263 73 G CA -1.013 43.989 45.100 -0.163 0.000 0.840 73 G HN 0.661 nan 8.290 nan 0.000 0.479 74 L N -0.065 121.060 121.223 -0.164 0.000 2.350 74 L HA 0.805 5.148 4.340 0.005 0.000 0.260 74 L C -0.510 176.268 176.870 -0.154 0.000 1.015 74 L CA -0.814 53.928 54.840 -0.163 0.000 0.821 74 L CB 2.546 44.489 42.059 -0.194 0.000 1.370 74 L HN 0.615 nan 8.230 nan 0.000 0.416 75 M N 1.381 120.889 119.600 -0.153 0.000 2.327 75 M HA 0.471 4.954 4.480 0.005 0.000 0.298 75 M C -1.401 174.839 176.300 -0.100 0.000 1.065 75 M CA -0.700 54.517 55.300 -0.139 0.000 0.916 75 M CB 2.163 34.677 32.600 -0.144 0.000 1.630 75 M HN 0.280 nan 8.290 nan 0.000 0.442 76 V N 4.258 124.127 119.914 -0.074 0.000 2.529 76 V HA 0.087 4.210 4.120 0.005 0.000 0.292 76 V C 1.198 177.285 176.094 -0.013 0.000 1.028 76 V CA 0.862 63.142 62.300 -0.033 0.000 1.074 76 V CB 0.719 32.527 31.823 -0.026 0.000 0.958 76 V HN 1.056 nan 8.190 nan 0.000 0.481 77 T N 0.511 115.079 114.554 0.022 0.000 2.990 77 T HA 0.160 4.513 4.350 0.005 0.000 0.249 77 T C 0.425 175.206 174.700 0.136 0.000 1.039 77 T CA 0.218 62.347 62.100 0.048 0.000 1.036 77 T CB 0.130 69.017 68.868 0.031 0.000 0.994 77 T HN 0.721 nan 8.240 nan 0.000 0.489 78 H N -0.472 118.604 119.070 0.011 0.000 3.094 78 H HA 0.443 5.002 4.556 0.006 0.000 0.346 78 H C -2.049 173.299 175.328 0.034 0.000 1.238 78 H CA -0.817 55.244 56.048 0.021 0.000 1.209 78 H CB 1.723 31.500 29.762 0.025 0.000 1.911 78 H HN 0.172 nan 8.280 nan 0.000 0.540 79 I N 4.186 124.456 120.570 -0.500 0.000 2.355 79 I HA 0.136 4.309 4.170 0.005 0.000 0.288 79 I C 0.298 176.188 176.117 -0.378 0.000 0.999 79 I CA -0.768 60.367 61.300 -0.276 0.000 1.163 79 I CB 1.533 39.424 38.000 -0.183 0.000 1.316 79 I HN 0.368 nan 8.210 nan 0.000 0.454 80 E N 5.509 125.690 120.200 -0.032 0.000 2.409 80 E HA -0.007 4.346 4.350 0.005 0.000 0.257 80 E C 0.960 177.584 176.600 0.041 0.000 1.150 80 E CA -0.149 56.317 56.400 0.110 0.000 0.942 80 E CB 0.853 30.683 29.700 0.217 0.000 0.979 80 E HN 0.588 nan 8.360 nan 0.000 0.447 81 K N 0.860 121.301 120.400 0.070 0.000 2.211 81 K HA -0.166 4.157 4.320 0.005 0.000 0.204 81 K C 0.683 177.296 176.600 0.020 0.000 1.047 81 K CA 1.758 58.065 56.287 0.033 0.000 0.935 81 K CB -0.145 32.381 32.500 0.043 0.000 0.728 81 K HN 0.287 nan 8.250 nan 0.000 0.452 82 N N 0.079 118.817 118.700 0.062 0.000 2.276 82 N HA 0.120 4.863 4.740 0.005 0.000 0.212 82 N C 0.199 175.603 175.510 -0.176 0.000 1.127 82 N CA 0.176 53.234 53.050 0.013 0.000 0.834 82 N CB 1.052 39.632 38.487 0.155 0.000 1.014 82 N HN 0.508 nan 8.380 nan 0.000 0.491 83 G N 0.256 108.976 108.800 -0.133 0.000 2.176 83 G HA2 -0.289 3.674 3.960 0.005 0.000 0.253 83 G HA3 -0.289 3.674 3.960 0.005 0.000 0.253 83 G C 0.040 174.796 174.900 -0.240 0.000 0.979 83 G CA -0.359 44.612 45.100 -0.215 0.000 0.641 83 G HN 0.214 nan 8.290 nan 0.000 0.530 84 F N 0.771 120.715 119.950 -0.010 0.000 2.450 84 F HA 0.633 5.164 4.527 0.006 0.000 0.339 84 F C 1.231 177.063 175.800 0.053 0.000 1.146 84 F CA -0.312 57.707 58.000 0.031 0.000 1.267 84 F CB 0.610 39.570 39.000 -0.067 0.000 1.178 84 F HN -0.017 nan 8.300 nan 0.000 0.585 85 L N 3.335 124.734 121.223 0.294 0.000 2.325 85 L HA 0.591 4.934 4.340 0.005 0.000 0.278 85 L C -0.147 176.854 176.870 0.219 0.000 1.023 85 L CA -1.147 53.801 54.840 0.180 0.000 0.811 85 L CB 1.375 43.490 42.059 0.093 0.000 1.249 85 L HN 0.430 nan 8.230 nan 0.000 0.431 86 R N 1.767 122.378 120.500 0.185 0.000 2.604 86 R HA 0.768 5.111 4.340 0.005 0.000 0.287 86 R C -0.671 175.698 176.300 0.116 0.000 0.970 86 R CA -0.639 55.573 56.100 0.185 0.000 0.946 86 R CB 2.371 32.791 30.300 0.202 0.000 1.127 86 R HN 0.535 nan 8.270 nan 0.000 0.473 87 V N -2.232 117.753 119.914 0.119 0.000 3.141 87 V HA 0.992 5.115 4.120 0.005 0.000 0.312 87 V C -0.767 175.300 176.094 -0.044 0.000 1.157 87 V CA -1.196 61.129 62.300 0.041 0.000 1.041 87 V CB 2.145 33.989 31.823 0.035 0.000 1.071 87 V HN 0.828 nan 8.190 nan 0.000 0.441 88 A N 2.136 124.822 122.820 -0.223 0.000 2.435 88 A HA 0.998 5.321 4.320 0.005 0.000 0.304 88 A C -2.994 174.240 177.584 -0.584 0.000 1.064 88 A CA -1.932 49.803 52.037 -0.504 0.000 0.727 88 A CB 1.904 20.713 19.000 -0.318 0.000 1.284 88 A HN 0.810 nan 8.150 nan 0.000 0.415 89 P HA 0.395 nan 4.420 nan 0.000 0.278 89 P C -0.893 176.248 177.300 -0.266 0.000 1.238 89 P CA 0.055 62.856 63.100 -0.498 0.000 0.794 89 P CB 0.906 32.322 31.700 -0.474 0.000 0.955 90 I N 1.901 122.377 120.570 -0.158 0.000 2.371 90 I HA 0.483 4.656 4.170 0.005 0.000 0.282 90 I C 0.911 176.983 176.117 -0.074 0.000 1.031 90 I CA 0.043 61.283 61.300 -0.100 0.000 1.180 90 I CB 0.618 38.572 38.000 -0.076 0.000 1.336 90 I HN 0.682 nan 8.210 nan 0.000 0.467 91 G N 4.046 112.810 108.800 -0.060 0.000 2.685 91 G HA2 -0.118 3.845 3.960 0.005 0.000 0.387 91 G HA3 -0.118 3.845 3.960 0.005 0.000 0.387 91 G C 0.108 174.992 174.900 -0.027 0.000 1.324 91 G CA -0.490 44.581 45.100 -0.048 0.000 0.878 91 G HN 0.918 nan 8.290 nan 0.000 0.527 92 G N -0.399 108.391 108.800 -0.017 0.000 2.821 92 G HA2 0.584 4.547 3.960 0.005 0.000 0.289 92 G HA3 0.584 4.547 3.960 0.005 0.000 0.289 92 G C 0.184 175.158 174.900 0.123 0.000 0.771 92 G CA 0.489 45.648 45.100 0.099 0.000 1.908 92 G HN 1.272 nan 8.290 nan 0.000 0.539 93 V N 2.369 122.400 119.914 0.194 0.000 2.481 93 V HA 0.242 4.365 4.120 0.005 0.000 0.286 93 V C -0.234 176.087 176.094 0.377 0.000 1.042 93 V CA -0.902 61.578 62.300 0.300 0.000 0.928 93 V CB 1.870 33.895 31.823 0.336 0.000 0.986 93 V HN 0.542 nan 8.190 nan 0.000 0.462 94 D N 5.540 126.119 120.400 0.298 0.000 2.280 94 D HA 0.341 4.984 4.640 0.005 0.000 0.236 94 D C -1.802 174.517 176.300 0.032 0.000 1.082 94 D CA -2.094 52.009 54.000 0.173 0.000 0.834 94 D CB 2.473 43.375 40.800 0.169 0.000 1.100 94 D HN 0.162 nan 8.370 nan 0.000 0.486 95 P HA -0.158 nan 4.420 nan 0.000 0.217 95 P C 0.868 178.074 177.300 -0.158 0.000 1.148 95 P CA 1.407 64.260 63.100 -0.413 0.000 0.834 95 P CB 0.290 31.637 31.700 -0.587 0.000 0.783 96 K N -1.074 119.284 120.400 -0.069 0.000 2.360 96 K HA -0.075 4.248 4.320 0.005 0.000 0.201 96 K C 1.586 178.204 176.600 0.031 0.000 1.046 96 K CA 1.726 57.999 56.287 -0.023 0.000 0.945 96 K CB -0.702 31.793 32.500 -0.009 0.000 0.750 96 K HN 0.346 nan 8.250 nan 0.000 0.464 97 T N -2.016 112.604 114.554 0.111 0.000 3.107 97 T HA 0.179 4.532 4.350 0.005 0.000 0.249 97 T C 1.417 176.357 174.700 0.400 0.000 1.096 97 T CA -0.009 62.212 62.100 0.202 0.000 1.012 97 T CB 0.007 69.057 68.868 0.304 0.000 0.977 97 T HN 0.052 nan 8.240 nan 0.000 0.527 98 L N -0.012 121.390 121.223 0.299 0.000 2.609 98 L HA 0.417 4.760 4.340 0.005 0.000 0.230 98 L C 0.258 177.284 176.870 0.259 0.000 1.087 98 L CA -0.372 54.720 54.840 0.420 0.000 0.874 98 L CB 0.097 42.272 42.059 0.194 0.000 1.114 98 L HN 0.217 nan 8.230 nan 0.000 0.488 99 I N 1.904 122.528 120.570 0.090 0.000 2.533 99 I HA 0.087 4.260 4.170 0.005 0.000 0.284 99 I C 1.308 177.439 176.117 0.023 0.000 1.109 99 I CA 0.227 61.535 61.300 0.013 0.000 1.412 99 I CB 0.172 38.151 38.000 -0.035 0.000 1.396 99 I HN 0.244 nan 8.210 nan 0.000 0.543 100 A N 5.463 128.290 122.820 0.012 0.000 2.791 100 A HA -0.187 4.136 4.320 0.005 0.000 0.292 100 A C 0.333 177.919 177.584 0.003 0.000 1.487 100 A CA 0.687 52.726 52.037 0.004 0.000 0.760 100 A CB -1.626 17.363 19.000 -0.018 0.000 1.031 100 A HN 0.728 nan 8.150 nan 0.000 0.503 101 Q N -1.352 118.474 119.800 0.043 0.000 2.399 101 Q HA 0.670 5.013 4.340 0.005 0.000 0.276 101 Q C -0.141 175.783 176.000 -0.127 0.000 1.098 101 Q CA -0.752 55.006 55.803 -0.074 0.000 0.827 101 Q CB 1.566 30.243 28.738 -0.101 0.000 1.386 101 Q HN 0.578 nan 8.270 nan 0.000 0.443 102 R N 0.397 120.756 120.500 -0.236 0.000 2.428 102 R HA 0.639 4.982 4.340 0.005 0.000 0.294 102 R C -0.758 175.330 176.300 -0.353 0.000 1.000 102 R CA 0.027 56.047 56.100 -0.133 0.000 0.960 102 R CB 0.822 31.072 30.300 -0.084 0.000 1.076 102 R HN 0.351 nan 8.270 nan 0.000 0.475 103 F N 0.063 120.098 119.950 0.142 0.000 2.620 103 F HA 0.478 5.007 4.527 0.004 0.000 0.320 103 F C 0.030 175.833 175.800 0.006 0.000 1.069 103 F CA -0.971 57.072 58.000 0.071 0.000 0.953 103 F CB 1.890 40.889 39.000 -0.002 0.000 1.322 103 F HN 0.055 nan 8.300 nan 0.000 0.479 104 K N 1.840 122.241 120.400 0.003 0.000 2.334 104 K HA 0.507 4.830 4.320 0.005 0.000 0.265 104 K C -1.358 174.941 176.600 -0.501 0.000 1.039 104 K CA -0.540 55.451 56.287 -0.494 0.000 0.920 104 K CB 1.728 33.617 32.500 -1.019 0.000 1.160 104 K HN 0.300 nan 8.250 nan 0.000 0.451 105 V N 3.779 123.504 119.914 -0.316 0.000 2.353 105 V HA 0.123 4.246 4.120 0.005 0.000 0.264 105 V C -0.495 175.436 176.094 -0.272 0.000 1.049 105 V CA -0.779 61.397 62.300 -0.208 0.000 0.896 105 V CB -0.300 31.482 31.823 -0.069 0.000 1.025 105 V HN 0.636 nan 8.190 nan 0.000 0.475 106 W N 5.941 127.258 121.300 0.028 0.000 2.546 106 W HA 0.338 5.001 4.660 0.004 0.000 0.323 106 W C 1.386 177.910 176.519 0.008 0.000 1.272 106 W CA -0.640 56.724 57.345 0.032 0.000 1.404 106 W CB 0.298 29.747 29.460 -0.018 0.000 1.411 106 W HN 0.657 nan 8.180 nan 0.000 0.480 107 I N -1.150 119.522 120.570 0.170 0.000 3.427 107 I HA 0.249 4.422 4.170 0.005 0.000 0.288 107 I C 0.184 176.378 176.117 0.129 0.000 1.249 107 I CA 0.647 62.008 61.300 0.102 0.000 1.421 107 I CB 0.249 38.267 38.000 0.030 0.000 1.086 107 I HN 0.171 nan 8.210 nan 0.000 0.448 108 D N 1.053 121.568 120.400 0.192 0.000 2.710 108 D HA 0.203 4.846 4.640 0.005 0.000 0.276 108 D C -1.319 175.113 176.300 0.220 0.000 1.267 108 D CA -0.692 53.410 54.000 0.171 0.000 0.772 108 D CB 1.795 42.664 40.800 0.116 0.000 1.299 108 D HN 0.054 nan 8.370 nan 0.000 0.421 109 K N 0.404 120.901 120.400 0.160 0.000 2.436 109 K HA 0.393 4.716 4.320 0.005 0.000 0.282 109 K C 0.838 177.534 176.600 0.160 0.000 1.044 109 K CA 1.169 57.529 56.287 0.122 0.000 1.028 109 K CB -0.152 32.411 32.500 0.105 0.000 0.919 109 K HN 0.606 nan 8.250 nan 0.000 0.474 110 G N 3.564 112.487 108.800 0.205 0.000 2.168 110 G HA2 -0.296 3.666 3.960 0.005 0.000 0.257 110 G HA3 -0.296 3.666 3.960 0.005 0.000 0.257 110 G C -0.594 174.502 174.900 0.327 0.000 0.997 110 G CA 0.581 45.847 45.100 0.276 0.000 0.708 110 G HN 0.601 nan 8.290 nan 0.000 0.520 111 K N -0.530 120.104 120.400 0.391 0.000 2.535 111 K HA 0.627 4.950 4.320 0.005 0.000 0.250 111 K C -0.590 176.093 176.600 0.137 0.000 0.948 111 K CA -0.830 55.554 56.287 0.162 0.000 0.796 111 K CB 1.850 34.389 32.500 0.065 0.000 1.216 111 K HN 0.416 nan 8.250 nan 0.000 0.432 112 F N 1.452 121.252 119.950 -0.250 0.000 2.629 112 F HA 0.740 5.270 4.527 0.005 0.000 0.316 112 F C -0.989 174.541 175.800 -0.450 0.000 1.081 112 F CA -1.399 56.277 58.000 -0.540 0.000 0.954 112 F CB 1.041 39.295 39.000 -1.243 0.000 1.337 112 F HN 0.402 nan 8.300 nan 0.000 0.474 113 I N -0.668 119.763 120.570 -0.231 0.000 2.892 113 I HA 0.604 4.777 4.170 0.005 0.000 0.306 113 I C -1.702 174.373 176.117 -0.071 0.000 1.078 113 I CA -1.266 59.894 61.300 -0.233 0.000 1.032 113 I CB 2.131 40.058 38.000 -0.122 0.000 1.229 113 I HN 0.667 nan 8.210 nan 0.000 0.435 114 Y N 1.672 122.036 120.300 0.106 0.000 2.300 114 Y HA 0.721 5.274 4.550 0.005 0.000 0.328 114 Y C 0.939 176.892 175.900 0.089 0.000 1.270 114 Y CA 0.143 58.317 58.100 0.123 0.000 1.352 114 Y CB 1.576 40.102 38.460 0.111 0.000 1.286 114 Y HN 0.815 nan 8.280 nan 0.000 0.536 115 G N 0.045 109.046 108.800 0.336 0.000 2.690 115 G HA2 0.581 4.544 3.960 0.005 0.000 0.293 115 G HA3 0.581 4.544 3.960 0.005 0.000 0.293 115 G C -2.210 172.890 174.900 0.333 0.000 1.399 115 G CA -0.750 44.506 45.100 0.260 0.000 0.890 115 G HN 0.446 nan 8.290 nan 0.000 0.485 116 V N 0.401 120.478 119.914 0.272 0.000 2.487 116 V HA 0.733 4.856 4.120 0.005 0.000 0.298 116 V C 0.822 177.052 176.094 0.226 0.000 1.028 116 V CA -0.388 62.070 62.300 0.264 0.000 0.860 116 V CB 1.561 33.481 31.823 0.161 0.000 0.991 116 V HN 1.056 nan 8.190 nan 0.000 0.427 117 G N 2.938 111.944 108.800 0.343 0.000 2.395 117 G HA2 0.715 4.678 3.960 0.005 0.000 0.283 117 G HA3 0.715 4.678 3.960 0.005 0.000 0.283 117 G C -0.288 174.546 174.900 -0.111 0.000 1.178 117 G CA 0.375 45.554 45.100 0.132 0.000 0.837 117 G HN 1.187 nan 8.290 nan 0.000 0.518 118 A N 1.349 123.879 122.820 -0.483 0.000 2.583 118 A HA 0.908 5.231 4.320 0.005 0.000 0.289 118 A C 0.412 177.624 177.584 -0.620 0.000 1.151 118 A CA 0.164 51.845 52.037 -0.593 0.000 0.695 118 A CB 0.602 19.183 19.000 -0.698 0.000 1.290 118 A HN 1.971 nan 8.150 nan 0.000 0.419 134 P HA 0.708 nan 4.420 nan 0.000 0.281 134 P C -1.162 176.046 177.300 -0.153 0.000 1.264 134 P CA -0.050 62.990 63.100 -0.101 0.000 0.824 134 P CB 1.501 33.128 31.700 -0.123 0.000 1.092 135 D N -0.887 119.425 120.400 -0.146 0.000 2.585 135 D HA 0.143 4.786 4.640 0.005 0.000 0.254 135 D C 0.805 176.982 176.300 -0.204 0.000 1.067 135 D CA -0.427 53.462 54.000 -0.185 0.000 1.090 135 D CB 1.226 42.014 40.800 -0.021 0.000 1.408 135 D HN 0.356 nan 8.370 nan 0.000 0.554 136 W N 0.721 122.030 121.300 0.015 0.000 2.325 136 W HA -0.196 4.467 4.660 0.005 0.000 0.299 136 W C 1.867 178.395 176.519 0.016 0.000 1.215 136 W CA 1.488 58.838 57.345 0.010 0.000 1.244 136 W CB -0.358 29.104 29.460 0.004 0.000 1.140 136 W HN 0.566 nan 8.180 nan 0.000 0.523 137 D N -0.674 119.844 120.400 0.197 0.000 2.350 137 D HA -0.173 4.470 4.640 0.005 0.000 0.216 137 D C 1.582 177.939 176.300 0.094 0.000 0.968 137 D CA 1.100 55.177 54.000 0.127 0.000 0.894 137 D CB -0.430 40.422 40.800 0.086 0.000 0.909 137 D HN 0.296 nan 8.370 nan 0.000 0.520 138 Q N -0.403 119.439 119.800 0.071 0.000 2.317 138 Q HA 0.167 4.510 4.340 0.005 0.000 0.220 138 Q C 0.148 176.209 176.000 0.102 0.000 0.873 138 Q CA -0.270 55.575 55.803 0.070 0.000 0.936 138 Q CB 1.099 29.849 28.738 0.020 0.000 1.105 138 Q HN 0.351 nan 8.270 nan 0.000 0.520 139 I N 1.877 122.478 120.570 0.052 0.000 2.519 139 I HA 0.225 4.398 4.170 0.005 0.000 0.287 139 I C -0.159 176.052 176.117 0.156 0.000 1.047 139 I CA -0.116 61.176 61.300 -0.013 0.000 1.381 139 I CB -0.054 37.873 38.000 -0.122 0.000 1.417 139 I HN -0.012 nan 8.210 nan 0.000 0.540 140 F N 5.630 125.579 119.950 -0.001 0.000 2.693 140 F HA 0.668 5.198 4.527 0.004 0.000 0.309 140 F C -1.580 174.246 175.800 0.043 0.000 1.129 140 F CA -1.191 56.828 58.000 0.031 0.000 0.948 140 F CB 1.102 40.108 39.000 0.010 0.000 1.315 140 F HN 0.027 nan 8.300 nan 0.000 0.447 141 I N 2.134 122.874 120.570 0.283 0.000 2.433 141 I HA 0.328 4.501 4.170 0.005 0.000 0.292 141 I C -1.130 175.225 176.117 0.396 0.000 1.001 141 I CA -0.360 61.035 61.300 0.159 0.000 1.119 141 I CB 1.487 39.480 38.000 -0.013 0.000 1.289 141 I HN 0.654 nan 8.210 nan 0.000 0.438 142 D N 6.466 127.085 120.400 0.366 0.000 2.303 142 D HA 0.399 5.042 4.640 0.005 0.000 0.236 142 D C 0.525 176.922 176.300 0.161 0.000 1.068 142 D CA -0.366 53.846 54.000 0.353 0.000 0.830 142 D CB 1.266 42.349 40.800 0.470 0.000 1.109 142 D HN 0.534 nan 8.370 nan 0.000 0.496 143 I N 0.516 121.121 120.570 0.058 0.000 3.974 143 I HA 0.459 4.632 4.170 0.005 0.000 0.334 143 I C 1.065 177.184 176.117 0.004 0.000 1.437 143 I CA -0.416 60.911 61.300 0.044 0.000 1.113 143 I CB 0.426 38.438 38.000 0.020 0.000 1.063 143 I HN 0.492 nan 8.210 nan 0.000 0.400 144 G N 1.641 110.421 108.800 -0.033 0.000 2.143 144 G HA2 -0.209 3.754 3.960 0.005 0.000 0.249 144 G HA3 -0.209 3.754 3.960 0.005 0.000 0.249 144 G C 0.362 175.206 174.900 -0.094 0.000 0.981 144 G CA 0.013 45.084 45.100 -0.048 0.000 0.665 144 G HN 0.913 nan 8.290 nan 0.000 0.528 145 A N -0.364 122.367 122.820 -0.148 0.000 2.322 145 A HA 0.756 5.079 4.320 0.005 0.000 0.269 145 A C 0.913 178.373 177.584 -0.207 0.000 1.094 145 A CA 0.510 52.457 52.037 -0.151 0.000 0.807 145 A CB 0.516 19.430 19.000 -0.142 0.000 1.047 145 A HN 0.382 nan 8.150 nan 0.000 0.487 146 E N -0.180 119.934 120.200 -0.143 0.000 2.489 146 E HA 0.134 4.487 4.350 0.005 0.000 0.204 146 E C -0.058 176.476 176.600 -0.110 0.000 1.006 146 E CA 0.653 56.975 56.400 -0.130 0.000 0.936 146 E CB 0.354 30.010 29.700 -0.074 0.000 1.002 146 E HN 0.730 nan 8.360 nan 0.000 0.488 147 S N -0.842 114.795 115.700 -0.106 0.000 2.615 147 S HA 0.251 4.724 4.470 0.005 0.000 0.269 147 S C 0.253 174.806 174.600 -0.078 0.000 1.161 147 S CA -0.937 57.218 58.200 -0.075 0.000 0.817 147 S CB 2.090 65.261 63.200 -0.049 0.000 1.131 147 S HN -0.010 nan 8.310 nan 0.000 0.467 148 K N 0.401 120.764 120.400 -0.062 0.000 2.097 148 K HA -0.122 4.201 4.320 0.005 0.000 0.206 148 K C 1.282 177.846 176.600 -0.060 0.000 1.049 148 K CA 2.009 58.255 56.287 -0.070 0.000 0.933 148 K CB -0.327 32.130 32.500 -0.073 0.000 0.717 148 K HN 0.616 nan 8.250 nan 0.000 0.442 149 E N 0.766 120.937 120.200 -0.048 0.000 2.110 149 E HA -0.194 4.159 4.350 0.005 0.000 0.193 149 E C 1.753 178.329 176.600 -0.040 0.000 0.988 149 E CA 1.419 57.796 56.400 -0.039 0.000 0.804 149 E CB -0.046 29.636 29.700 -0.030 0.000 0.745 149 E HN 0.467 nan 8.360 nan 0.000 0.458 150 E N 0.117 120.289 120.200 -0.047 0.000 2.106 150 E HA -0.129 4.224 4.350 0.005 0.000 0.192 150 E C 1.917 178.486 176.600 -0.051 0.000 0.984 150 E CA 0.935 57.306 56.400 -0.048 0.000 0.806 150 E CB -0.081 29.585 29.700 -0.056 0.000 0.750 150 E HN 0.237 nan 8.360 nan 0.000 0.458 151 A N 1.103 123.887 122.820 -0.061 0.000 1.933 151 A HA -0.211 4.112 4.320 0.005 0.000 0.218 151 A C 1.913 179.470 177.584 -0.044 0.000 1.175 151 A CA 1.614 53.617 52.037 -0.058 0.000 0.628 151 A CB -0.460 18.500 19.000 -0.068 0.000 0.814 151 A HN 0.335 nan 8.150 nan 0.000 0.444 152 E N -0.152 120.022 120.200 -0.042 0.000 2.106 152 E HA -0.155 4.197 4.350 0.005 0.000 0.192 152 E C 1.193 177.778 176.600 -0.025 0.000 0.984 152 E CA 1.012 57.393 56.400 -0.032 0.000 0.806 152 E CB -0.188 29.492 29.700 -0.032 0.000 0.750 152 E HN 0.520 nan 8.360 nan 0.000 0.458 153 D N 0.384 120.768 120.400 -0.027 0.000 2.264 153 D HA -0.100 4.543 4.640 0.005 0.000 0.208 153 D C 1.634 177.919 176.300 -0.024 0.000 0.966 153 D CA 0.944 54.930 54.000 -0.023 0.000 0.864 153 D CB -0.002 40.783 40.800 -0.025 0.000 0.933 153 D HN 0.221 nan 8.370 nan 0.000 0.499 154 M N -0.926 118.656 119.600 -0.030 0.000 2.619 154 M HA 0.089 4.572 4.480 0.005 0.000 0.251 154 M C 1.184 177.468 176.300 -0.027 0.000 1.106 154 M CA 0.697 55.978 55.300 -0.032 0.000 1.086 154 M CB 0.633 33.210 32.600 -0.038 0.000 1.465 154 M HN 0.116 nan 8.290 nan 0.000 0.506 155 G N 0.048 108.837 108.800 -0.018 0.000 2.184 155 G HA2 -0.165 3.798 3.960 0.005 0.000 0.206 155 G HA3 -0.165 3.798 3.960 0.005 0.000 0.206 155 G C -0.042 174.858 174.900 -0.001 0.000 0.995 155 G CA -0.406 44.690 45.100 -0.006 0.000 0.651 155 G HN 0.260 nan 8.290 nan 0.000 0.511 156 V N 1.471 121.378 119.914 -0.012 0.000 2.567 156 V HA 0.738 4.861 4.120 0.005 0.000 0.289 156 V C 0.464 176.549 176.094 -0.014 0.000 1.049 156 V CA 0.274 62.567 62.300 -0.012 0.000 0.969 156 V CB 1.498 33.308 31.823 -0.021 0.000 0.995 156 V HN 0.552 nan 8.190 nan 0.000 0.471 157 K N 3.464 123.858 120.400 -0.010 0.000 2.533 157 K HA 0.602 4.925 4.320 0.005 0.000 0.284 157 K C -1.295 175.298 176.600 -0.012 0.000 1.025 157 K CA -1.097 55.183 56.287 -0.011 0.000 0.900 157 K CB 1.812 34.314 32.500 0.003 0.000 1.519 157 K HN 0.314 nan 8.250 nan 0.000 0.432 158 I N 1.594 122.158 120.570 -0.009 0.000 2.598 158 I HA 0.054 4.227 4.170 0.005 0.000 0.284 158 I C 1.064 177.181 176.117 0.001 0.000 1.140 158 I CA 1.508 62.807 61.300 -0.002 0.000 1.420 158 I CB 0.198 38.203 38.000 0.009 0.000 1.387 158 I HN 1.098 nan 8.210 nan 0.000 0.553 159 G N 3.591 112.381 108.800 -0.017 0.000 2.195 159 G HA2 -0.217 3.746 3.960 0.005 0.000 0.224 159 G HA3 -0.217 3.746 3.960 0.005 0.000 0.224 159 G C 0.425 175.271 174.900 -0.090 0.000 0.990 159 G CA -0.227 44.853 45.100 -0.033 0.000 0.639 159 G HN 0.539 nan 8.290 nan 0.000 0.514 160 T N 1.867 116.385 114.554 -0.059 0.000 2.902 160 T HA 0.440 4.793 4.350 0.005 0.000 0.301 160 T C 0.903 175.540 174.700 -0.105 0.000 1.012 160 T CA 0.620 62.685 62.100 -0.058 0.000 1.151 160 T CB 1.436 70.293 68.868 -0.018 0.000 0.946 160 T HN 1.388 nan 8.240 nan 0.000 0.542 161 V N 2.711 122.552 119.914 -0.121 0.000 2.716 161 V HA 0.766 4.889 4.120 0.005 0.000 0.304 161 V C -0.299 175.847 176.094 0.086 0.000 1.053 161 V CA -0.860 61.368 62.300 -0.121 0.000 0.984 161 V CB 1.083 32.728 31.823 -0.297 0.000 1.021 161 V HN 0.785 nan 8.190 nan 0.000 0.467 162 I N 3.005 123.606 120.570 0.052 0.000 2.619 162 I HA 0.656 4.829 4.170 0.005 0.000 0.292 162 I C -0.088 176.097 176.117 0.113 0.000 1.100 162 I CA -0.358 60.996 61.300 0.090 0.000 1.043 162 I CB 2.628 40.572 38.000 -0.094 0.000 1.239 162 I HN 0.991 nan 8.210 nan 0.000 0.420 163 T N -0.275 114.427 114.554 0.246 0.000 2.916 163 T HA 0.482 4.835 4.350 0.005 0.000 0.292 163 T C -0.595 174.270 174.700 0.274 0.000 1.064 163 T CA -0.741 61.487 62.100 0.213 0.000 1.011 163 T CB 1.693 70.756 68.868 0.326 0.000 1.152 163 T HN 0.346 nan 8.240 nan 0.000 0.510 164 W N 1.089 122.506 121.300 0.195 0.000 2.112 164 W HA 0.253 4.915 4.660 0.004 0.000 0.349 164 W C 0.295 176.749 176.519 -0.108 0.000 1.289 164 W CA 0.178 57.456 57.345 -0.111 0.000 1.256 164 W CB 0.354 29.709 29.460 -0.174 0.000 1.148 164 W HN 0.795 nan 8.180 nan 0.000 0.590 165 D N 0.778 121.213 120.400 0.058 0.000 2.500 165 D HA 0.382 5.025 4.640 0.005 0.000 0.219 165 D C -0.011 176.288 176.300 -0.001 0.000 1.137 165 D CA 0.060 54.069 54.000 0.015 0.000 0.946 165 D CB -0.185 40.653 40.800 0.063 0.000 1.022 165 D HN 0.351 nan 8.370 nan 0.000 0.518 166 G N 2.502 111.307 108.800 0.009 0.000 2.519 166 G HA2 0.670 4.633 3.960 0.005 0.000 0.307 166 G HA3 0.670 4.633 3.960 0.005 0.000 0.307 166 G C -0.847 174.026 174.900 -0.045 0.000 1.266 166 G CA -1.116 43.957 45.100 -0.045 0.000 0.970 166 G HN 0.502 nan 8.290 nan 0.000 0.481 167 R N 0.205 120.670 120.500 -0.059 0.000 2.837 167 R HA 0.727 5.070 4.340 0.005 0.000 0.271 167 R C -1.246 175.013 176.300 -0.069 0.000 0.993 167 R CA -1.018 55.054 56.100 -0.047 0.000 0.931 167 R CB 1.713 32.011 30.300 -0.003 0.000 1.206 167 R HN 0.454 nan 8.270 nan 0.000 0.474 168 L N 1.471 122.648 121.223 -0.077 0.000 2.367 168 L HA 0.350 4.693 4.340 0.005 0.000 0.275 168 L C -0.809 176.124 176.870 0.105 0.000 1.129 168 L CA 0.773 55.573 54.840 -0.067 0.000 0.839 168 L CB 0.503 42.444 42.059 -0.195 0.000 1.133 168 L HN 0.656 nan 8.230 nan 0.000 0.453 169 E N 4.236 124.556 120.200 0.199 0.000 2.408 169 E HA 0.447 4.800 4.350 0.005 0.000 0.275 169 E C -1.058 175.740 176.600 0.329 0.000 0.935 169 E CA -0.861 55.696 56.400 0.262 0.000 0.775 169 E CB 1.759 31.533 29.700 0.124 0.000 1.277 169 E HN 0.562 nan 8.360 nan 0.000 0.455 170 R N 0.709 121.340 120.500 0.219 0.000 2.457 170 R HA 0.560 4.903 4.340 0.005 0.000 0.284 170 R C -0.230 176.029 176.300 -0.068 0.000 1.024 170 R CA -0.489 55.619 56.100 0.013 0.000 1.025 170 R CB 0.841 31.079 30.300 -0.103 0.000 1.063 170 R HN 0.259 nan 8.270 nan 0.000 0.493 171 L N 2.776 123.898 121.223 -0.167 0.000 2.377 171 L HA 0.358 4.701 4.340 0.005 0.000 0.270 171 L C 0.629 177.400 176.870 -0.164 0.000 0.991 171 L CA -0.307 54.469 54.840 -0.107 0.000 0.851 171 L CB 1.580 43.617 42.059 -0.036 0.000 1.218 171 L HN 1.005 nan 8.230 nan 0.000 0.420 172 G N 2.730 111.445 108.800 -0.141 0.000 2.601 172 G HA2 -0.304 3.659 3.960 0.005 0.000 0.252 172 G HA3 -0.304 3.659 3.960 0.005 0.000 0.252 172 G C 0.540 175.298 174.900 -0.237 0.000 1.294 172 G CA 0.277 45.285 45.100 -0.154 0.000 0.912 172 G HN 0.664 nan 8.290 nan 0.000 0.574 173 K N -0.673 119.563 120.400 -0.274 0.000 2.057 173 K HA -0.021 4.302 4.320 0.005 0.000 0.206 173 K C 1.643 177.882 176.600 -0.602 0.000 1.050 173 K CA 1.655 57.665 56.287 -0.462 0.000 0.935 173 K CB -0.083 32.059 32.500 -0.595 0.000 0.715 173 K HN 0.590 nan 8.250 nan 0.000 0.439 174 H N -0.723 118.247 119.070 -0.167 0.000 3.058 174 H HA 0.258 4.817 4.556 0.005 0.000 0.266 174 H C 0.049 175.215 175.328 -0.269 0.000 1.135 174 H CA -0.107 55.845 56.048 -0.159 0.000 1.174 174 H CB 0.834 30.566 29.762 -0.051 0.000 1.581 174 H HN -0.017 nan 8.280 nan 0.000 0.553 175 R N -0.005 120.309 120.500 -0.310 0.000 2.856 175 R HA 0.582 4.925 4.340 0.005 0.000 0.258 175 R C -1.082 174.826 176.300 -0.654 0.000 1.066 175 R CA -0.579 55.347 56.100 -0.290 0.000 1.045 175 R CB 1.603 31.864 30.300 -0.065 0.000 1.178 175 R HN -0.161 nan 8.270 nan 0.000 0.499 176 F N -0.604 119.420 119.950 0.124 0.000 2.613 176 F HA 0.521 5.050 4.527 0.005 0.000 0.310 176 F C -0.673 175.338 175.800 0.350 0.000 1.085 176 F CA -1.030 57.113 58.000 0.237 0.000 0.945 176 F CB 1.815 41.008 39.000 0.321 0.000 1.298 176 F HN 0.100 nan 8.300 nan 0.000 0.455 177 V N 1.380 121.572 119.914 0.462 0.000 2.680 177 V HA 0.896 5.019 4.120 0.005 0.000 0.309 177 V C -0.927 175.187 176.094 0.033 0.000 1.052 177 V CA -0.064 62.414 62.300 0.296 0.000 0.908 177 V CB 1.785 33.691 31.823 0.138 0.000 1.001 177 V HN 0.901 nan 8.190 nan 0.000 0.431 178 S N 4.881 120.406 115.700 -0.291 0.000 2.611 178 S HA 0.478 4.951 4.470 0.005 0.000 0.270 178 S C -1.256 173.028 174.600 -0.527 0.000 1.131 178 S CA -0.469 57.371 58.200 -0.601 0.000 0.826 178 S CB 1.342 63.817 63.200 -1.210 0.000 1.095 178 S HN 1.115 nan 8.310 nan 0.000 0.461 179 I N 2.761 123.113 120.570 -0.364 0.000 2.764 179 I HA 0.548 4.721 4.170 0.005 0.000 0.294 179 I C 0.992 176.994 176.117 -0.191 0.000 1.045 179 I CA 0.791 61.980 61.300 -0.184 0.000 1.340 179 I CB 1.208 39.191 38.000 -0.028 0.000 1.436 179 I HN 1.409 nan 8.210 nan 0.000 0.567 180 A N 4.934 127.755 122.820 0.001 0.000 2.748 180 A HA -0.263 4.060 4.320 0.005 0.000 0.297 180 A C 0.887 178.525 177.584 0.090 0.000 1.508 180 A CA 1.353 53.436 52.037 0.076 0.000 0.799 180 A CB -2.503 16.544 19.000 0.078 0.000 1.011 180 A HN 0.847 nan 8.150 nan 0.000 0.500 181 F N -0.221 119.767 119.950 0.063 0.000 2.365 181 F HA -0.066 4.463 4.527 0.005 0.000 0.300 181 F C 1.416 177.243 175.800 0.045 0.000 1.090 181 F CA 0.831 58.849 58.000 0.029 0.000 1.408 181 F CB 0.261 39.277 39.000 0.026 0.000 1.060 181 F HN 0.538 nan 8.300 nan 0.000 0.534 182 D N 0.267 120.838 120.400 0.285 0.000 2.412 182 D HA 0.057 4.700 4.640 0.005 0.000 0.224 182 D C -0.707 175.725 176.300 0.220 0.000 1.093 182 D CA -0.144 54.007 54.000 0.253 0.000 0.850 182 D CB 0.739 41.737 40.800 0.329 0.000 1.046 182 D HN -0.065 nan 8.370 nan 0.000 0.507 183 D N 2.686 123.050 120.400 -0.060 0.000 2.593 183 D HA 0.104 4.747 4.640 0.005 0.000 0.241 183 D C 1.120 177.353 176.300 -0.111 0.000 1.257 183 D CA -0.199 53.687 54.000 -0.191 0.000 0.828 183 D CB 0.284 40.634 40.800 -0.749 0.000 1.049 183 D HN 0.194 nan 8.370 nan 0.000 0.490 184 R N 0.201 120.705 120.500 0.007 0.000 2.159 184 R HA -0.088 4.255 4.340 0.005 0.000 0.237 184 R C 1.761 178.130 176.300 0.115 0.000 1.131 184 R CA 0.461 56.593 56.100 0.052 0.000 0.982 184 R CB -0.486 29.854 30.300 0.067 0.000 0.868 184 R HN 0.331 nan 8.270 nan 0.000 0.453 185 I N 0.860 121.521 120.570 0.153 0.000 2.493 185 I HA -0.130 4.043 4.170 0.005 0.000 0.254 185 I C 1.949 178.132 176.117 0.109 0.000 1.160 185 I CA 0.945 62.305 61.300 0.102 0.000 1.445 185 I CB -0.152 37.813 38.000 -0.059 0.000 1.086 185 I HN 0.082 nan 8.210 nan 0.000 0.433 186 A N -0.819 122.041 122.820 0.065 0.000 1.970 186 A HA -0.020 4.303 4.320 0.005 0.000 0.216 186 A C 2.298 179.911 177.584 0.049 0.000 1.170 186 A CA 1.345 53.414 52.037 0.054 0.000 0.645 186 A CB -0.851 18.168 19.000 0.032 0.000 0.816 186 A HN 0.251 nan 8.150 nan 0.000 0.447 187 V N -1.104 118.834 119.914 0.040 0.000 2.358 187 V HA -0.277 3.846 4.120 0.005 0.000 0.246 187 V C 2.345 178.455 176.094 0.026 0.000 1.047 187 V CA 2.073 64.391 62.300 0.029 0.000 1.035 187 V CB -1.044 30.793 31.823 0.024 0.000 0.658 187 V HN 0.741 nan 8.190 nan 0.000 0.452 188 Y N 1.534 121.807 120.300 -0.044 0.000 2.128 188 Y HA -0.281 4.271 4.550 0.005 0.000 0.284 188 Y C 2.633 178.485 175.900 -0.080 0.000 1.154 188 Y CA 2.365 60.426 58.100 -0.065 0.000 1.149 188 Y CB -0.705 37.715 38.460 -0.067 0.000 0.976 188 Y HN 0.215 nan 8.280 nan 0.000 0.505 189 T N 2.082 116.612 114.554 -0.041 0.000 2.684 189 T HA -0.225 4.128 4.350 0.005 0.000 0.267 189 T C 1.924 176.513 174.700 -0.185 0.000 1.036 189 T CA 2.400 64.429 62.100 -0.119 0.000 1.148 189 T CB -0.709 68.172 68.868 0.022 0.000 0.863 189 T HN 0.651 nan 8.240 nan 0.000 0.436 190 I N -0.661 119.842 120.570 -0.112 0.000 2.546 190 I HA 0.001 4.174 4.170 0.005 0.000 0.255 190 I C 2.103 178.002 176.117 -0.364 0.000 1.163 190 I CA 1.265 62.489 61.300 -0.127 0.000 1.457 190 I CB -0.639 37.389 38.000 0.047 0.000 1.092 190 I HN 0.152 nan 8.210 nan 0.000 0.434 191 L N 0.811 121.828 121.223 -0.343 0.000 2.093 191 L HA -0.091 4.252 4.340 0.005 0.000 0.208 191 L C 2.799 179.368 176.870 -0.501 0.000 1.085 191 L CA 1.116 55.716 54.840 -0.399 0.000 0.755 191 L CB -0.621 41.260 42.059 -0.298 0.000 0.904 191 L HN 0.258 nan 8.230 nan 0.000 0.435 192 E N -0.154 119.721 120.200 -0.542 0.000 2.107 192 E HA -0.129 4.224 4.350 0.005 0.000 0.191 192 E C 2.364 178.738 176.600 -0.377 0.000 0.982 192 E CA 0.942 57.040 56.400 -0.503 0.000 0.809 192 E CB -0.176 29.184 29.700 -0.567 0.000 0.756 192 E HN 0.288 nan 8.360 nan 0.000 0.459 193 V N 1.593 121.317 119.914 -0.317 0.000 2.358 193 V HA -0.212 3.911 4.120 0.005 0.000 0.246 193 V C 2.444 178.385 176.094 -0.254 0.000 1.047 193 V CA 1.688 63.871 62.300 -0.196 0.000 1.035 193 V CB -0.822 30.980 31.823 -0.034 0.000 0.658 193 V HN 0.225 nan 8.190 nan 0.000 0.452 194 A N -0.280 122.208 122.820 -0.554 0.000 1.972 194 A HA -0.231 4.092 4.320 0.005 0.000 0.219 194 A C 2.282 179.624 177.584 -0.403 0.000 1.169 194 A CA 1.844 53.509 52.037 -0.621 0.000 0.635 194 A CB -0.387 18.051 19.000 -0.936 0.000 0.810 194 A HN 0.560 nan 8.150 nan 0.000 0.446 195 K N -0.937 119.110 120.400 -0.589 0.000 2.155 195 K HA -0.080 4.243 4.320 0.005 0.000 0.203 195 K C 2.188 178.601 176.600 -0.311 0.000 1.052 195 K CA 1.317 57.172 56.287 -0.721 0.000 0.948 195 K CB -0.086 31.917 32.500 -0.829 0.000 0.728 195 K HN 0.584 nan 8.250 nan 0.000 0.448 196 Q N 0.331 119.994 119.800 -0.228 0.000 2.250 196 Q HA 0.022 4.365 4.340 0.005 0.000 0.200 196 Q C 0.055 176.016 176.000 -0.066 0.000 0.941 196 Q CA -0.069 55.658 55.803 -0.127 0.000 0.872 196 Q CB 0.250 28.914 28.738 -0.122 0.000 0.965 196 Q HN 0.077 nan 8.270 nan 0.000 0.480 197 L N 2.280 123.479 121.223 -0.039 0.000 2.584 197 L HA -0.033 4.310 4.340 0.005 0.000 0.272 197 L C -0.820 176.063 176.870 0.021 0.000 1.195 197 L CA 1.325 56.177 54.840 0.019 0.000 0.920 197 L CB 0.138 42.264 42.059 0.112 0.000 1.173 197 L HN -0.111 nan 8.230 nan 0.000 0.489 198 K N 4.703 125.108 120.400 0.008 0.000 2.507 198 K HA 0.270 4.593 4.320 0.005 0.000 0.252 198 K C -0.783 175.815 176.600 -0.003 0.000 0.943 198 K CA -0.805 55.486 56.287 0.006 0.000 0.808 198 K CB 1.395 33.894 32.500 -0.002 0.000 1.142 198 K HN 0.560 nan 8.250 nan 0.000 0.426 199 D N 1.248 121.646 120.400 -0.004 0.000 2.686 199 D HA -0.208 4.435 4.640 0.005 0.000 0.235 199 D C -0.365 175.917 176.300 -0.029 0.000 1.160 199 D CA 0.974 54.964 54.000 -0.018 0.000 0.645 199 D CB -0.808 39.979 40.800 -0.021 0.000 1.039 199 D HN 0.674 nan 8.370 nan 0.000 0.423 200 A N 0.568 123.378 122.820 -0.018 0.000 2.388 200 A HA 0.191 4.514 4.320 0.005 0.000 0.257 200 A C 0.935 178.492 177.584 -0.046 0.000 1.095 200 A CA -0.174 51.849 52.037 -0.024 0.000 0.791 200 A CB 0.608 19.612 19.000 0.006 0.000 1.029 200 A HN 0.152 nan 8.150 nan 0.000 0.489 201 K N 1.283 121.624 120.400 -0.097 0.000 2.480 201 K HA 0.412 4.735 4.320 0.005 0.000 0.241 201 K C -0.255 176.338 176.600 -0.011 0.000 1.261 201 K CA 0.458 56.667 56.287 -0.130 0.000 1.193 201 K CB -0.235 32.015 32.500 -0.416 0.000 1.598 201 K HN 0.763 nan 8.250 nan 0.000 0.278 202 A N 1.276 124.106 122.820 0.016 0.000 2.599 202 A HA 0.183 4.506 4.320 0.005 0.000 0.294 202 A C -1.842 175.771 177.584 0.048 0.000 1.055 202 A CA -0.948 51.125 52.037 0.061 0.000 0.683 202 A CB 1.254 20.303 19.000 0.081 0.000 1.278 202 A HN 0.341 nan 8.150 nan 0.000 0.412 203 D N 1.443 121.894 120.400 0.086 0.000 2.428 203 D HA 0.479 5.122 4.640 0.005 0.000 0.221 203 D C -0.566 175.784 176.300 0.084 0.000 1.123 203 D CA 0.283 54.346 54.000 0.105 0.000 0.869 203 D CB 0.849 41.755 40.800 0.178 0.000 1.032 203 D HN 0.305 nan 8.370 nan 0.000 0.506 204 V N 4.695 124.587 119.914 -0.035 0.000 2.439 204 V HA 0.275 4.398 4.120 0.005 0.000 0.282 204 V C -0.470 175.453 176.094 -0.285 0.000 1.039 204 V CA -0.557 61.645 62.300 -0.163 0.000 0.913 204 V CB 0.849 32.470 31.823 -0.337 0.000 0.983 204 V HN 0.377 nan 8.190 nan 0.000 0.460 205 Y N 4.091 124.287 120.300 -0.174 0.000 2.447 205 Y HA 0.536 5.089 4.550 0.005 0.000 0.325 205 Y C -0.286 175.527 175.900 -0.145 0.000 0.976 205 Y CA -0.572 57.477 58.100 -0.086 0.000 1.280 205 Y CB 1.172 39.592 38.460 -0.066 0.000 1.104 205 Y HN 0.515 nan 8.280 nan 0.000 0.486 206 F N 2.941 123.005 119.950 0.191 0.000 2.420 206 F HA 0.487 5.017 4.527 0.005 0.000 0.352 206 F C -0.058 175.833 175.800 0.150 0.000 1.108 206 F CA -0.807 57.279 58.000 0.143 0.000 1.162 206 F CB 0.793 39.847 39.000 0.089 0.000 1.118 206 F HN 0.034 nan 8.300 nan 0.000 0.510 207 V N 3.137 123.228 119.914 0.295 0.000 2.483 207 V HA 0.642 4.765 4.120 0.005 0.000 0.297 207 V C -0.249 175.955 176.094 0.182 0.000 1.027 207 V CA -1.160 61.270 62.300 0.215 0.000 0.855 207 V CB 1.548 33.472 31.823 0.169 0.000 0.995 207 V HN 0.849 nan 8.190 nan 0.000 0.424 208 A N 3.534 126.446 122.820 0.152 0.000 2.366 208 A HA 0.651 4.973 4.320 0.005 0.000 0.322 208 A C 0.630 178.288 177.584 0.123 0.000 1.397 208 A CA -0.277 51.833 52.037 0.122 0.000 0.984 208 A CB -0.007 19.050 19.000 0.095 0.000 1.149 208 A HN 0.949 nan 8.150 nan 0.000 0.540 209 T N 0.007 114.646 114.554 0.142 0.000 2.882 209 T HA 0.557 4.910 4.350 0.005 0.000 0.287 209 T C 0.422 175.210 174.700 0.146 0.000 1.014 209 T CA -0.035 62.149 62.100 0.140 0.000 1.049 209 T CB 1.029 69.989 68.868 0.153 0.000 1.001 209 T HN 1.283 nan 8.240 nan 0.000 0.525 210 V N -0.092 119.889 119.914 0.113 0.000 2.975 210 V HA 0.512 4.635 4.120 0.005 0.000 0.318 210 V C 0.302 176.446 176.094 0.084 0.000 1.077 210 V CA -1.376 60.985 62.300 0.102 0.000 1.000 210 V CB 0.755 32.623 31.823 0.075 0.000 1.066 210 V HN 1.035 nan 8.190 nan 0.000 0.452 211 Q N -0.364 119.478 119.800 0.070 0.000 2.434 211 Q HA -0.247 4.096 4.340 0.005 0.000 0.299 211 Q C 1.146 177.146 176.000 0.001 0.000 1.286 211 Q CA 1.079 56.904 55.803 0.036 0.000 0.872 211 Q CB -0.895 27.860 28.738 0.029 0.000 1.193 211 Q HN 0.942 nan 8.270 nan 0.000 0.466 212 E N 1.092 121.265 120.200 -0.044 0.000 2.112 212 E HA -0.160 4.193 4.350 0.005 0.000 0.190 212 E C 1.078 177.576 176.600 -0.170 0.000 0.979 212 E CA 0.870 57.183 56.400 -0.144 0.000 0.814 212 E CB 0.311 29.791 29.700 -0.366 0.000 0.762 212 E HN 0.444 nan 8.360 nan 0.000 0.460 213 E N 0.438 120.530 120.200 -0.180 0.000 2.409 213 E HA -0.091 4.262 4.350 0.005 0.000 0.198 213 E C 1.822 178.404 176.600 -0.029 0.000 1.024 213 E CA 0.975 57.320 56.400 -0.091 0.000 0.861 213 E CB 0.292 29.957 29.700 -0.058 0.000 0.788 213 E HN 0.304 nan 8.360 nan 0.000 0.521 214 V N -4.563 115.337 119.914 -0.023 0.000 3.427 214 V HA 0.584 4.707 4.120 0.005 0.000 0.305 214 V C 1.037 177.130 176.094 -0.002 0.000 1.412 214 V CA 0.334 62.629 62.300 -0.007 0.000 1.086 214 V CB 0.709 32.530 31.823 -0.003 0.000 0.964 214 V HN 0.114 nan 8.190 nan 0.000 0.439 215 G N 0.507 109.304 108.800 -0.004 0.000 3.136 215 G HA2 -0.021 3.942 3.960 0.005 0.000 0.221 215 G HA3 -0.021 3.942 3.960 0.005 0.000 0.221 215 G C 0.133 175.038 174.900 0.008 0.000 0.961 215 G CA -0.195 44.908 45.100 0.005 0.000 0.983 215 G HN 0.753 nan 8.290 nan 0.000 0.648 216 L N -0.917 120.308 121.223 0.002 0.000 3.839 216 L HA -0.312 4.031 4.340 0.005 0.000 0.416 216 L C 2.265 179.150 176.870 0.026 0.000 1.195 216 L CA 1.148 55.999 54.840 0.019 0.000 0.946 216 L CB -1.484 40.597 42.059 0.037 0.000 1.891 216 L HN 0.452 nan 8.230 nan 0.000 0.963 217 R N 0.622 121.133 120.500 0.017 0.000 2.081 217 R HA -0.088 4.255 4.340 0.005 0.000 0.235 217 R C 2.273 178.587 176.300 0.025 0.000 1.131 217 R CA 1.623 57.732 56.100 0.015 0.000 0.960 217 R CB -0.299 30.006 30.300 0.007 0.000 0.856 217 R HN 0.589 nan 8.270 nan 0.000 0.436 218 G N 0.699 109.523 108.800 0.040 0.000 2.403 218 G HA2 -0.192 3.771 3.960 0.005 0.000 0.216 218 G HA3 -0.192 3.771 3.960 0.005 0.000 0.216 218 G C 1.560 176.497 174.900 0.062 0.000 1.154 218 G CA 0.619 45.750 45.100 0.052 0.000 0.784 218 G HN 0.386 nan 8.290 nan 0.000 0.538 219 A N 0.804 123.666 122.820 0.071 0.000 1.933 219 A HA -0.023 4.300 4.320 0.005 0.000 0.218 219 A C 2.288 179.911 177.584 0.066 0.000 1.175 219 A CA 1.847 53.931 52.037 0.079 0.000 0.628 219 A CB -0.436 18.619 19.000 0.090 0.000 0.814 219 A HN 0.380 nan 8.150 nan 0.000 0.444 220 R N -0.196 120.335 120.500 0.053 0.000 2.070 220 R HA -0.148 4.195 4.340 0.005 0.000 0.233 220 R C 2.352 178.693 176.300 0.067 0.000 1.137 220 R CA 2.409 58.539 56.100 0.050 0.000 0.945 220 R CB -0.646 29.668 30.300 0.024 0.000 0.845 220 R HN 0.626 nan 8.270 nan 0.000 0.430 221 T N -1.529 113.050 114.554 0.043 0.000 2.857 221 T HA -0.082 4.271 4.350 0.005 0.000 0.266 221 T C 2.080 176.829 174.700 0.081 0.000 1.048 221 T CA 1.246 63.370 62.100 0.042 0.000 1.139 221 T CB -0.330 68.537 68.868 -0.002 0.000 0.874 221 T HN 0.408 nan 8.240 nan 0.000 0.455 222 S N 2.435 118.173 115.700 0.063 0.000 2.383 222 S HA 0.181 4.654 4.470 0.005 0.000 0.227 222 S C 2.487 177.103 174.600 0.027 0.000 1.026 222 S CA 0.663 58.892 58.200 0.049 0.000 0.981 222 S CB -0.930 62.303 63.200 0.055 0.000 0.818 222 S HN 0.707 nan 8.310 nan 0.000 0.472 223 A N 1.022 123.867 122.820 0.041 0.000 1.969 223 A HA 0.105 4.428 4.320 0.005 0.000 0.218 223 A C 1.925 179.504 177.584 -0.008 0.000 1.169 223 A CA 1.206 53.244 52.037 0.001 0.000 0.635 223 A CB -1.012 18.001 19.000 0.021 0.000 0.810 223 A HN 0.552 nan 8.150 nan 0.000 0.445 224 F N 0.946 120.855 119.950 -0.068 0.000 2.134 224 F HA -0.024 4.506 4.527 0.005 0.000 0.299 224 F C 2.317 178.064 175.800 -0.088 0.000 1.097 224 F CA 1.641 59.599 58.000 -0.071 0.000 1.264 224 F CB -0.443 38.524 39.000 -0.055 0.000 1.001 224 F HN 0.228 nan 8.300 nan 0.000 0.479 225 G N 0.233 109.115 108.800 0.137 0.000 2.403 225 G HA2 -0.170 3.793 3.960 0.005 0.000 0.216 225 G HA3 -0.170 3.793 3.960 0.005 0.000 0.216 225 G C 1.702 176.511 174.900 -0.152 0.000 1.154 225 G CA 1.042 46.157 45.100 0.025 0.000 0.784 225 G HN 0.455 nan 8.290 nan 0.000 0.538 226 I N -0.277 120.159 120.570 -0.223 0.000 2.406 226 I HA 0.025 4.198 4.170 0.005 0.000 0.249 226 I C 1.208 177.104 176.117 -0.369 0.000 1.122 226 I CA 0.572 61.617 61.300 -0.425 0.000 1.431 226 I CB -0.024 37.671 38.000 -0.510 0.000 1.087 226 I HN 0.224 nan 8.210 nan 0.000 0.424 227 E N 1.392 121.420 120.200 -0.288 0.000 2.230 227 E HA -0.174 4.179 4.350 0.005 0.000 0.206 227 E C -2.061 174.404 176.600 -0.226 0.000 1.309 227 E CA -0.511 55.728 56.400 -0.269 0.000 0.697 227 E CB -0.608 28.922 29.700 -0.283 0.000 1.146 227 E HN 0.282 nan 8.360 nan 0.000 0.363 228 P HA 0.047 nan 4.420 nan 0.000 0.274 228 P C 0.033 177.232 177.300 -0.169 0.000 1.246 228 P CA -0.097 62.916 63.100 -0.145 0.000 0.795 228 P CB 0.706 32.353 31.700 -0.088 0.000 1.006 229 D N -0.759 119.530 120.400 -0.185 0.000 2.240 229 D HA 0.028 4.671 4.640 0.005 0.000 0.206 229 D C 0.014 175.925 176.300 -0.649 0.000 0.963 229 D CA 1.565 55.323 54.000 -0.403 0.000 0.863 229 D CB 0.054 40.605 40.800 -0.414 0.000 0.973 229 D HN 0.385 nan 8.370 nan 0.000 0.501 230 Y N -0.717 119.534 120.300 -0.082 0.000 2.524 230 Y HA 0.548 5.101 4.550 0.005 0.000 0.347 230 Y C 0.518 176.321 175.900 -0.161 0.000 1.005 230 Y CA -1.188 56.820 58.100 -0.154 0.000 1.025 230 Y CB 2.474 40.868 38.460 -0.110 0.000 1.275 230 Y HN -0.253 nan 8.280 nan 0.000 0.460 231 G N 1.561 110.267 108.800 -0.157 0.000 2.542 231 G HA2 0.706 4.668 3.960 0.005 0.000 0.311 231 G HA3 0.706 4.668 3.960 0.005 0.000 0.311 231 G C -2.094 172.564 174.900 -0.404 0.000 1.298 231 G CA -0.584 44.434 45.100 -0.137 0.000 0.973 231 G HN 0.291 nan 8.290 nan 0.000 0.487 232 F N 0.552 120.571 119.950 0.116 0.000 2.569 232 F HA 0.717 5.247 4.527 0.005 0.000 0.312 232 F C 0.362 176.227 175.800 0.108 0.000 1.109 232 F CA -0.715 57.352 58.000 0.112 0.000 0.919 232 F CB 2.738 41.804 39.000 0.109 0.000 1.211 232 F HN 0.707 nan 8.300 nan 0.000 0.446 233 A N 3.943 126.932 122.820 0.281 0.000 2.355 233 A HA 0.925 5.248 4.320 0.005 0.000 0.324 233 A C -1.098 176.607 177.584 0.202 0.000 1.117 233 A CA -0.652 51.513 52.037 0.213 0.000 0.785 233 A CB 1.061 20.162 19.000 0.168 0.000 1.254 233 A HN 0.707 nan 8.150 nan 0.000 0.453 234 I N 1.763 122.436 120.570 0.172 0.000 2.466 234 I HA 0.414 4.587 4.170 0.005 0.000 0.289 234 I C -0.816 175.378 176.117 0.128 0.000 1.026 234 I CA -0.308 61.074 61.300 0.136 0.000 1.078 234 I CB 1.910 39.979 38.000 0.114 0.000 1.249 234 I HN 0.719 nan 8.210 nan 0.000 0.429 235 D N 3.867 124.339 120.400 0.119 0.000 2.895 235 D HA 0.508 5.151 4.640 0.005 0.000 0.320 235 D C -1.303 175.056 176.300 0.099 0.000 1.249 235 D CA -0.109 53.970 54.000 0.131 0.000 0.997 235 D CB 2.653 43.559 40.800 0.178 0.000 1.430 235 D HN 0.225 nan 8.370 nan 0.000 0.558 236 V N -1.505 118.475 119.914 0.109 0.000 2.850 236 V HA 0.856 4.979 4.120 0.005 0.000 0.315 236 V C -0.032 176.097 176.094 0.059 0.000 1.064 236 V CA -0.308 62.035 62.300 0.072 0.000 0.979 236 V CB 1.414 33.287 31.823 0.082 0.000 1.039 236 V HN 0.546 nan 8.190 nan 0.000 0.452 237 T N 2.109 116.680 114.554 0.028 0.000 2.906 237 T HA 0.626 4.979 4.350 0.005 0.000 0.295 237 T C -0.381 174.309 174.700 -0.017 0.000 1.075 237 T CA -0.744 61.365 62.100 0.015 0.000 1.005 237 T CB 1.292 70.174 68.868 0.023 0.000 1.136 237 T HN 0.718 nan 8.240 nan 0.000 0.498 238 I N 2.893 123.445 120.570 -0.030 0.000 2.683 238 I HA 0.341 4.514 4.170 0.005 0.000 0.286 238 I C 0.597 176.665 176.117 -0.082 0.000 1.175 238 I CA 0.001 61.265 61.300 -0.061 0.000 1.429 238 I CB 0.742 38.707 38.000 -0.059 0.000 1.371 238 I HN 0.674 nan 8.210 nan 0.000 0.569 239 A N 5.878 128.623 122.820 -0.126 0.000 2.328 239 A HA 0.696 5.019 4.320 0.005 0.000 0.318 239 A C 0.349 177.809 177.584 -0.206 0.000 1.347 239 A CA -0.443 51.496 52.037 -0.164 0.000 0.842 239 A CB 0.853 19.754 19.000 -0.164 0.000 1.148 239 A HN 0.841 nan 8.150 nan 0.000 0.499 240 A N 2.834 125.535 122.820 -0.198 0.000 2.713 240 A HA 0.389 4.712 4.320 0.005 0.000 0.296 240 A C 0.163 177.631 177.584 -0.195 0.000 1.255 240 A CA -0.054 51.881 52.037 -0.170 0.000 0.955 240 A CB -0.306 18.620 19.000 -0.123 0.000 1.149 240 A HN 0.712 nan 8.150 nan 0.000 0.538 241 D N 1.410 121.651 120.400 -0.266 0.000 2.801 241 D HA 0.199 4.842 4.640 0.005 0.000 0.232 241 D C 0.287 176.509 176.300 -0.129 0.000 1.128 241 D CA -0.052 53.779 54.000 -0.282 0.000 1.003 241 D CB -0.637 39.904 40.800 -0.431 0.000 1.110 241 D HN 0.641 nan 8.370 nan 0.000 0.477 242 I N -4.647 115.875 120.570 -0.080 0.000 3.108 242 I HA 0.653 4.826 4.170 0.005 0.000 0.312 242 I C -2.708 173.409 176.117 -0.000 0.000 1.095 242 I CA -3.150 58.145 61.300 -0.008 0.000 1.000 242 I CB 1.382 39.414 38.000 0.052 0.000 1.229 242 I HN -0.341 nan 8.210 nan 0.000 0.454 243 P HA 0.163 nan 4.420 nan 0.000 0.265 243 P C 0.639 177.944 177.300 0.007 0.000 1.187 243 P CA 1.153 64.260 63.100 0.012 0.000 0.766 243 P CB 0.535 32.244 31.700 0.016 0.000 0.820 244 G N 1.400 110.201 108.800 0.003 0.000 2.179 244 G HA2 -0.218 3.745 3.960 0.005 0.000 0.260 244 G HA3 -0.218 3.745 3.960 0.005 0.000 0.260 244 G C 0.221 175.116 174.900 -0.009 0.000 0.977 244 G CA 0.208 45.308 45.100 0.001 0.000 0.641 244 G HN 0.623 nan 8.290 nan 0.000 0.533 245 T N 2.761 117.303 114.554 -0.020 0.000 2.767 245 T HA 0.536 4.888 4.350 0.005 0.000 0.288 245 T C -2.109 172.562 174.700 -0.048 0.000 0.963 245 T CA -0.811 61.261 62.100 -0.046 0.000 1.019 245 T CB 2.011 70.838 68.868 -0.068 0.000 0.923 245 T HN 0.079 nan 8.240 nan 0.000 0.468 246 P HA 0.134 nan 4.420 nan 0.000 0.266 246 P C 0.879 178.147 177.300 -0.053 0.000 1.195 246 P CA -0.145 62.935 63.100 -0.033 0.000 0.768 246 P CB 0.674 32.337 31.700 -0.061 0.000 0.838 247 E N 1.524 121.757 120.200 0.055 0.000 2.114 247 E HA -0.287 4.066 4.350 0.005 0.000 0.199 247 E C 1.581 178.229 176.600 0.081 0.000 1.008 247 E CA 1.336 57.783 56.400 0.079 0.000 0.810 247 E CB -0.329 29.439 29.700 0.113 0.000 0.739 247 E HN 0.682 nan 8.360 nan 0.000 0.456 248 H N 0.276 119.363 119.070 0.030 0.000 2.559 248 H HA 0.084 4.643 4.556 0.004 0.000 0.273 248 H C 0.863 176.203 175.328 0.021 0.000 1.000 248 H CA 0.694 56.759 56.048 0.028 0.000 1.195 248 H CB 0.051 29.826 29.762 0.021 0.000 1.368 248 H HN 0.049 nan 8.280 nan 0.000 0.592 249 K N 0.503 120.661 120.400 -0.402 0.000 2.414 249 K HA 0.124 4.447 4.320 0.005 0.000 0.204 249 K C 1.332 177.835 176.600 -0.161 0.000 1.026 249 K CA -0.137 55.969 56.287 -0.302 0.000 1.108 249 K CB 0.679 32.951 32.500 -0.380 0.000 0.855 249 K HN 0.295 nan 8.250 nan 0.000 0.517 250 Q N 0.320 120.044 119.800 -0.128 0.000 2.311 250 Q HA -0.050 4.293 4.340 0.005 0.000 0.203 250 Q C 1.000 176.915 176.000 -0.141 0.000 0.954 250 Q CA 0.734 56.436 55.803 -0.169 0.000 0.885 250 Q CB 0.024 28.597 28.738 -0.275 0.000 0.963 250 Q HN 0.067 nan 8.270 nan 0.000 0.471 251 V N -1.302 118.579 119.914 -0.056 0.000 0.588 251 V HA -0.383 3.740 4.120 0.005 0.000 0.092 251 V C 0.606 176.714 176.094 0.024 0.000 1.830 251 V CA 2.134 64.425 62.300 -0.016 0.000 3.401 251 V CB -1.946 29.855 31.823 -0.036 0.000 0.689 251 V HN 0.657 nan 8.190 nan 0.000 0.712 252 T N -1.993 112.550 114.554 -0.018 0.000 2.841 252 T HA 0.776 5.129 4.350 0.005 0.000 0.296 252 T C -1.247 173.440 174.700 -0.022 0.000 1.166 252 T CA -0.494 61.647 62.100 0.068 0.000 1.007 252 T CB 2.586 71.473 68.868 0.032 0.000 1.253 252 T HN 0.527 nan 8.240 nan 0.000 0.511 253 H N -0.105 118.938 119.070 -0.045 0.000 2.538 253 H HA 0.577 5.136 4.556 0.005 0.000 0.353 253 H C -0.272 175.026 175.328 -0.051 0.000 1.109 253 H CA -0.892 55.127 56.048 -0.049 0.000 1.192 253 H CB 1.159 30.894 29.762 -0.045 0.000 1.555 253 H HN 0.566 nan 8.280 nan 0.000 0.518 254 L N 1.935 123.177 121.223 0.031 0.000 2.453 254 L HA 0.175 4.518 4.340 0.005 0.000 0.272 254 L C 1.312 178.192 176.870 0.017 0.000 1.182 254 L CA 0.861 55.703 54.840 0.002 0.000 0.858 254 L CB 0.351 42.397 42.059 -0.022 0.000 1.120 254 L HN 1.123 nan 8.230 nan 0.000 0.474 255 G N 2.307 111.104 108.800 -0.005 0.000 2.179 255 G HA2 -0.336 3.627 3.960 0.005 0.000 0.260 255 G HA3 -0.336 3.627 3.960 0.005 0.000 0.260 255 G C 0.944 175.822 174.900 -0.037 0.000 0.977 255 G CA 0.564 45.647 45.100 -0.028 0.000 0.641 255 G HN 0.723 nan 8.290 nan 0.000 0.533 256 K N 0.617 121.005 120.400 -0.020 0.000 2.404 256 K HA 0.476 4.799 4.320 0.005 0.000 0.194 256 K C 1.106 177.670 176.600 -0.059 0.000 1.023 256 K CA 1.074 57.330 56.287 -0.051 0.000 1.094 256 K CB -0.121 32.344 32.500 -0.058 0.000 0.841 256 K HN 1.661 nan 8.250 nan 0.000 0.523 257 G N -0.066 108.716 108.800 -0.029 0.000 2.392 257 G HA2 -0.189 3.774 3.960 0.005 0.000 0.677 257 G HA3 -0.189 3.774 3.960 0.005 0.000 0.677 257 G C -0.795 174.120 174.900 0.024 0.000 1.334 257 G CA -0.556 44.541 45.100 -0.004 0.000 0.961 257 G HN 0.014 nan 8.290 nan 0.000 0.616 258 T N -0.431 114.154 114.554 0.051 0.000 2.926 258 T HA 0.615 4.968 4.350 0.005 0.000 0.307 258 T C 0.836 175.587 174.700 0.086 0.000 1.059 258 T CA 1.099 63.231 62.100 0.054 0.000 1.122 258 T CB 0.355 69.250 68.868 0.044 0.000 0.972 258 T HN 2.066 nan 8.240 nan 0.000 0.545 259 A N 5.548 128.411 122.820 0.072 0.000 2.260 259 A HA 0.616 4.939 4.320 0.005 0.000 0.308 259 A C 0.034 177.675 177.584 0.095 0.000 1.254 259 A CA -0.696 51.393 52.037 0.087 0.000 0.874 259 A CB 0.050 19.088 19.000 0.063 0.000 1.153 259 A HN 0.886 nan 8.150 nan 0.000 0.527 260 I N 2.687 123.328 120.570 0.120 0.000 2.312 260 I HA 0.180 4.353 4.170 0.005 0.000 0.291 260 I C 0.596 176.771 176.117 0.097 0.000 1.031 260 I CA -0.268 61.093 61.300 0.101 0.000 1.293 260 I CB 1.211 39.260 38.000 0.081 0.000 1.403 260 I HN 0.673 nan 8.210 nan 0.000 0.484 261 K N 6.195 126.650 120.400 0.091 0.000 2.322 261 K HA 0.307 4.630 4.320 0.005 0.000 0.283 261 K C 0.493 177.134 176.600 0.068 0.000 1.042 261 K CA -0.143 56.190 56.287 0.076 0.000 0.958 261 K CB 0.931 33.473 32.500 0.070 0.000 0.984 261 K HN 0.609 nan 8.250 nan 0.000 0.473 262 I N 3.930 124.534 120.570 0.056 0.000 2.729 262 I HA 0.048 4.221 4.170 0.005 0.000 0.256 262 I C 0.595 176.727 176.117 0.025 0.000 1.115 262 I CA 0.270 61.598 61.300 0.046 0.000 1.446 262 I CB 0.228 38.256 38.000 0.047 0.000 1.176 262 I HN 0.699 nan 8.210 nan 0.000 0.446 263 M N 0.368 119.982 119.600 0.023 0.000 2.605 263 M HA 0.427 4.910 4.480 0.005 0.000 0.281 263 M C -2.431 173.879 176.300 0.016 0.000 1.166 263 M CA -0.905 54.400 55.300 0.008 0.000 0.875 263 M CB 2.423 35.025 32.600 0.003 0.000 1.732 263 M HN -0.018 nan 8.290 nan 0.000 0.504 264 D N 0.569 120.977 120.400 0.012 0.000 2.744 264 D HA 0.474 5.117 4.640 0.005 0.000 0.304 264 D C 0.185 176.498 176.300 0.022 0.000 1.179 264 D CA -0.732 53.281 54.000 0.021 0.000 1.024 264 D CB 0.948 41.765 40.800 0.029 0.000 1.453 264 D HN 0.695 nan 8.370 nan 0.000 0.529 265 R N -0.294 120.223 120.500 0.029 0.000 2.193 265 R HA -0.012 4.331 4.340 0.005 0.000 0.229 265 R C 1.588 177.913 176.300 0.042 0.000 1.110 265 R CA 2.012 58.132 56.100 0.033 0.000 0.988 265 R CB -0.547 29.774 30.300 0.035 0.000 0.871 265 R HN 0.503 nan 8.270 nan 0.000 0.458 266 S N -2.270 113.458 115.700 0.047 0.000 2.517 266 S HA 0.207 4.680 4.470 0.005 0.000 0.214 266 S C 0.381 175.028 174.600 0.079 0.000 0.991 266 S CA -0.014 58.230 58.200 0.073 0.000 0.906 266 S CB 0.573 63.821 63.200 0.079 0.000 0.789 266 S HN 0.019 nan 8.310 nan 0.000 0.513 267 V N 0.555 120.468 119.914 -0.001 0.000 3.098 267 V HA 0.496 4.619 4.120 0.005 0.000 0.294 267 V C -2.146 173.874 176.094 -0.123 0.000 1.351 267 V CA -1.079 61.135 62.300 -0.144 0.000 0.999 267 V CB 2.163 33.820 31.823 -0.277 0.000 1.104 267 V HN 0.404 nan 8.190 nan 0.000 0.438 268 I N 5.362 125.833 120.570 -0.164 0.000 2.359 268 I HA 0.374 4.546 4.170 0.005 0.000 0.284 268 I C 0.144 176.186 176.117 -0.125 0.000 1.018 268 I CA -0.381 60.863 61.300 -0.094 0.000 1.173 268 I CB 1.190 39.154 38.000 -0.059 0.000 1.326 268 I HN 0.566 nan 8.210 nan 0.000 0.462 269 C N 4.836 124.093 119.300 -0.071 0.000 2.679 269 C HA -0.017 4.446 4.460 0.005 0.000 0.417 269 C C 1.065 176.063 174.990 0.013 0.000 1.302 269 C CA -0.255 58.745 59.018 -0.030 0.000 1.973 269 C CB -0.661 27.096 27.740 0.029 0.000 2.715 269 C HN 0.596 nan 8.230 nan 0.000 0.628 270 H N 4.001 123.056 119.070 -0.026 0.000 3.107 270 H HA 0.031 4.590 4.556 0.005 0.000 0.301 270 H C -1.553 173.792 175.328 0.028 0.000 0.981 270 H CA -0.806 55.243 56.048 0.002 0.000 1.443 270 H CB 0.703 30.469 29.762 0.006 0.000 1.479 270 H HN 0.450 nan 8.280 nan 0.000 0.564 271 P HA -0.121 nan 4.420 nan 0.000 0.218 271 P C 1.355 178.789 177.300 0.223 0.000 1.148 271 P CA 1.447 64.610 63.100 0.105 0.000 0.822 271 P CB 0.322 32.027 31.700 0.008 0.000 0.784 272 T N -0.822 113.991 114.554 0.431 0.000 2.777 272 T HA -0.049 4.304 4.350 0.005 0.000 0.266 272 T C 1.733 176.558 174.700 0.208 0.000 1.040 272 T CA 0.951 63.206 62.100 0.259 0.000 1.141 272 T CB -0.711 68.251 68.868 0.157 0.000 0.868 272 T HN 0.095 nan 8.240 nan 0.000 0.444 273 I N 0.821 121.518 120.570 0.210 0.000 2.315 273 I HA -0.120 4.053 4.170 0.005 0.000 0.248 273 I C 2.436 178.757 176.117 0.341 0.000 1.117 273 I CA 0.772 62.234 61.300 0.270 0.000 1.404 273 I CB -0.434 37.678 38.000 0.186 0.000 1.071 273 I HN 0.090 nan 8.210 nan 0.000 0.419 274 V N 1.030 121.084 119.914 0.234 0.000 2.287 274 V HA -0.255 3.868 4.120 0.005 0.000 0.248 274 V C 2.584 178.750 176.094 0.120 0.000 1.053 274 V CA 1.742 64.139 62.300 0.162 0.000 1.027 274 V CB -0.721 31.173 31.823 0.118 0.000 0.646 274 V HN 0.383 nan 8.190 nan 0.000 0.447 275 R N -1.383 119.199 120.500 0.136 0.000 2.148 275 R HA -0.134 4.209 4.340 0.005 0.000 0.223 275 R C 1.871 178.233 176.300 0.103 0.000 1.088 275 R CA 1.132 57.286 56.100 0.090 0.000 0.985 275 R CB -0.931 29.425 30.300 0.093 0.000 0.880 275 R HN 0.744 nan 8.270 nan 0.000 0.451 276 W N 1.502 122.791 121.300 -0.018 0.000 2.381 276 W HA -0.078 4.585 4.660 0.005 0.000 0.301 276 W C 1.605 178.089 176.519 -0.058 0.000 1.205 276 W CA 1.048 58.371 57.345 -0.036 0.000 1.285 276 W CB -0.429 29.013 29.460 -0.030 0.000 1.133 276 W HN -0.055 nan 8.180 nan 0.000 0.521 277 L N 0.442 121.571 121.223 -0.157 0.000 2.046 277 L HA -0.196 4.147 4.340 0.005 0.000 0.208 277 L C 2.593 179.211 176.870 -0.419 0.000 1.077 277 L CA 2.041 56.634 54.840 -0.411 0.000 0.747 277 L CB -0.979 40.992 42.059 -0.147 0.000 0.896 277 L HN 0.099 nan 8.230 nan 0.000 0.432 278 E N 0.042 120.039 120.200 -0.338 0.000 2.077 278 E HA -0.234 4.119 4.350 0.005 0.000 0.193 278 E C 2.021 178.357 176.600 -0.440 0.000 0.989 278 E CA 1.072 57.152 56.400 -0.535 0.000 0.800 278 E CB 0.190 29.697 29.700 -0.321 0.000 0.746 278 E HN 0.353 nan 8.360 nan 0.000 0.452 279 E N 0.533 120.571 120.200 -0.270 0.000 2.106 279 E HA -0.146 4.207 4.350 0.005 0.000 0.192 279 E C 2.276 178.724 176.600 -0.254 0.000 0.984 279 E CA 0.597 56.877 56.400 -0.200 0.000 0.806 279 E CB -0.167 29.469 29.700 -0.106 0.000 0.750 279 E HN 0.400 nan 8.360 nan 0.000 0.458 280 L N 0.360 121.361 121.223 -0.369 0.000 2.056 280 L HA -0.147 4.196 4.340 0.005 0.000 0.207 280 L C 2.480 179.246 176.870 -0.174 0.000 1.078 280 L CA 1.085 55.740 54.840 -0.309 0.000 0.749 280 L CB -0.436 41.309 42.059 -0.523 0.000 0.901 280 L HN 0.063 nan 8.230 nan 0.000 0.433 281 A N -0.005 122.654 122.820 -0.269 0.000 1.902 281 A HA -0.218 4.105 4.320 0.005 0.000 0.217 281 A C 2.316 179.858 177.584 -0.070 0.000 1.181 281 A CA 1.615 53.546 52.037 -0.177 0.000 0.623 281 A CB -0.320 18.462 19.000 -0.362 0.000 0.818 281 A HN 0.290 nan 8.150 nan 0.000 0.443 282 K N -0.391 119.940 120.400 -0.116 0.000 2.026 282 K HA -0.182 4.141 4.320 0.005 0.000 0.208 282 K C 2.254 178.811 176.600 -0.072 0.000 1.048 282 K CA 1.737 58.011 56.287 -0.021 0.000 0.929 282 K CB -0.181 32.303 32.500 -0.027 0.000 0.713 282 K HN 0.518 nan 8.250 nan 0.000 0.439 283 K N 0.386 120.689 120.400 -0.163 0.000 2.097 283 K HA -0.161 4.162 4.320 0.005 0.000 0.206 283 K C 1.397 177.788 176.600 -0.348 0.000 1.049 283 K CA 1.361 57.481 56.287 -0.278 0.000 0.933 283 K CB 0.058 32.311 32.500 -0.411 0.000 0.717 283 K HN 0.278 nan 8.250 nan 0.000 0.442 284 H N 0.786 119.816 119.070 -0.067 0.000 2.517 284 H HA 0.097 4.656 4.556 0.005 0.000 0.282 284 H C -0.454 174.853 175.328 -0.034 0.000 1.023 284 H CA 0.562 56.577 56.048 -0.054 0.000 1.169 284 H CB 0.244 29.961 29.762 -0.075 0.000 1.454 284 H HN 0.348 nan 8.280 nan 0.000 0.556 285 E N 0.434 120.659 120.200 0.042 0.000 2.320 285 E HA -0.195 4.158 4.350 0.005 0.000 0.234 285 E C -0.574 176.059 176.600 0.055 0.000 1.183 285 E CA 0.179 56.604 56.400 0.041 0.000 0.713 285 E CB -1.931 27.784 29.700 0.025 0.000 1.226 285 E HN 0.469 nan 8.360 nan 0.000 0.382 286 I N 1.782 122.397 120.570 0.074 0.000 2.321 286 I HA 0.254 4.427 4.170 0.005 0.000 0.291 286 I C -1.618 174.576 176.117 0.128 0.000 0.998 286 I CA -2.373 58.968 61.300 0.068 0.000 1.227 286 I CB 0.813 38.835 38.000 0.037 0.000 1.368 286 I HN -0.136 nan 8.210 nan 0.000 0.466 287 P HA 0.063 nan 4.420 nan 0.000 0.268 287 P C -1.491 175.881 177.300 0.120 0.000 1.204 287 P CA 0.388 63.518 63.100 0.051 0.000 0.768 287 P CB 0.389 32.079 31.700 -0.016 0.000 0.842 288 Y N -0.124 120.157 120.300 -0.031 0.000 2.638 288 Y HA 0.609 5.162 4.550 0.005 0.000 0.335 288 Y C -1.296 174.593 175.900 -0.018 0.000 1.155 288 Y CA -1.174 56.912 58.100 -0.024 0.000 1.046 288 Y CB 1.480 39.923 38.460 -0.028 0.000 1.303 288 Y HN 0.512 nan 8.280 nan 0.000 0.460 289 Q N 2.325 122.148 119.800 0.038 0.000 2.379 289 Q HA 0.622 4.965 4.340 0.005 0.000 0.278 289 Q C -1.995 174.087 176.000 0.136 0.000 1.068 289 Q CA -1.105 54.678 55.803 -0.034 0.000 0.816 289 Q CB 3.063 31.776 28.738 -0.041 0.000 1.387 289 Q HN 0.839 nan 8.270 nan 0.000 0.413 290 L N 1.537 122.828 121.223 0.113 0.000 2.326 290 L HA 0.433 4.776 4.340 0.005 0.000 0.278 290 L C 0.048 176.968 176.870 0.084 0.000 1.092 290 L CA -0.324 54.592 54.840 0.126 0.000 0.810 290 L CB 1.154 43.286 42.059 0.122 0.000 1.153 290 L HN 0.746 nan 8.230 nan 0.000 0.439 291 E N 4.661 124.908 120.200 0.080 0.000 2.187 291 E HA 0.567 4.920 4.350 0.005 0.000 0.268 291 E C -1.453 175.178 176.600 0.052 0.000 0.896 291 E CA -0.608 55.829 56.400 0.061 0.000 0.766 291 E CB 1.787 31.523 29.700 0.059 0.000 1.142 291 E HN 0.508 nan 8.360 nan 0.000 0.408 292 I N 5.413 126.009 120.570 0.044 0.000 2.499 292 I HA 0.309 4.482 4.170 0.005 0.000 0.288 292 I C -0.823 175.312 176.117 0.030 0.000 1.048 292 I CA -0.709 60.613 61.300 0.037 0.000 1.062 292 I CB 1.638 39.661 38.000 0.038 0.000 1.238 292 I HN 0.444 nan 8.210 nan 0.000 0.426 293 L N 5.994 127.232 121.223 0.026 0.000 2.341 293 L HA 0.414 4.757 4.340 0.005 0.000 0.278 293 L C 0.758 177.641 176.870 0.022 0.000 1.005 293 L CA -0.744 54.108 54.840 0.021 0.000 0.818 293 L CB 2.136 44.207 42.059 0.020 0.000 1.259 293 L HN 0.550 nan 8.230 nan 0.000 0.418 294 L N 1.910 123.145 121.223 0.020 0.000 2.179 294 L HA 0.155 4.498 4.340 0.005 0.000 0.208 294 L C 0.975 177.859 176.870 0.023 0.000 1.096 294 L CA 0.870 55.723 54.840 0.023 0.000 0.779 294 L CB -0.566 41.507 42.059 0.023 0.000 0.922 294 L HN 0.755 nan 8.230 nan 0.000 0.443 295 G N -0.407 108.406 108.800 0.021 0.000 2.824 295 G HA2 0.539 4.502 3.960 0.005 0.000 0.288 295 G HA3 0.539 4.502 3.960 0.005 0.000 0.288 295 G C -0.435 174.480 174.900 0.024 0.000 1.554 295 G CA 0.255 45.370 45.100 0.025 0.000 1.107 295 G HN 0.295 nan 8.290 nan 0.000 0.566 296 G N -0.420 108.397 108.800 0.029 0.000 2.682 296 G HA2 0.926 4.889 3.960 0.005 0.000 0.303 296 G HA3 0.926 4.889 3.960 0.005 0.000 0.303 296 G C -0.687 174.238 174.900 0.042 0.000 1.341 296 G CA -0.111 45.008 45.100 0.031 0.000 0.784 296 G HN 1.293 nan 8.290 nan 0.000 0.497 297 G N -1.528 107.302 108.800 0.049 0.000 2.759 297 G HA2 0.673 4.636 3.960 0.005 0.000 0.297 297 G HA3 0.673 4.636 3.960 0.005 0.000 0.297 297 G C -1.263 173.676 174.900 0.065 0.000 1.434 297 G CA 0.455 45.589 45.100 0.055 0.000 0.980 297 G HN 1.084 nan 8.290 nan 0.000 0.531 298 T N -0.546 114.051 114.554 0.073 0.000 2.883 298 T HA 0.416 4.769 4.350 0.005 0.000 0.301 298 T C 0.165 174.925 174.700 0.100 0.000 1.158 298 T CA -0.416 61.740 62.100 0.094 0.000 1.007 298 T CB 1.827 70.755 68.868 0.100 0.000 1.186 298 T HN 0.228 nan 8.240 nan 0.000 0.499 299 D N 1.577 122.050 120.400 0.121 0.000 2.228 299 D HA -0.056 4.587 4.640 0.005 0.000 0.203 299 D C 2.070 178.445 176.300 0.126 0.000 0.988 299 D CA 1.491 55.563 54.000 0.121 0.000 0.864 299 D CB -0.271 40.618 40.800 0.148 0.000 0.928 299 D HN 0.668 nan 8.370 nan 0.000 0.469 300 A N 0.633 123.527 122.820 0.124 0.000 1.978 300 A HA -0.067 4.256 4.320 0.005 0.000 0.220 300 A C 2.383 180.091 177.584 0.207 0.000 1.170 300 A CA 1.881 53.991 52.037 0.121 0.000 0.636 300 A CB -0.950 18.089 19.000 0.064 0.000 0.810 300 A HN 0.308 nan 8.150 nan 0.000 0.448 301 G N -1.032 107.875 108.800 0.179 0.000 2.479 301 G HA2 0.048 4.011 3.960 0.005 0.000 0.220 301 G HA3 0.048 4.011 3.960 0.005 0.000 0.220 301 G C 1.441 176.492 174.900 0.252 0.000 1.115 301 G CA 1.371 46.630 45.100 0.264 0.000 0.757 301 G HN 0.792 nan 8.290 nan 0.000 0.560 302 A N 0.244 123.158 122.820 0.158 0.000 1.942 302 A HA 0.364 4.687 4.320 0.005 0.000 0.209 302 A C 2.262 179.878 177.584 0.053 0.000 1.214 302 A CA 0.356 52.435 52.037 0.071 0.000 0.686 302 A CB -0.056 18.981 19.000 0.061 0.000 0.871 302 A HN 0.253 nan 8.150 nan 0.000 0.460 303 I N 1.069 121.700 120.570 0.102 0.000 2.151 303 I HA -0.324 3.849 4.170 0.005 0.000 0.243 303 I C 2.568 178.723 176.117 0.063 0.000 1.080 303 I CA 1.822 63.167 61.300 0.075 0.000 1.339 303 I CB -0.688 37.362 38.000 0.083 0.000 1.039 303 I HN 0.641 nan 8.210 nan 0.000 0.409 304 H N 1.632 120.701 119.070 -0.002 0.000 2.518 304 H HA -0.059 4.500 4.556 0.005 0.000 0.289 304 H C 1.668 176.991 175.328 -0.007 0.000 1.051 304 H CA 1.088 57.130 56.048 -0.011 0.000 1.280 304 H CB -0.414 29.348 29.762 -0.000 0.000 1.380 304 H HN 0.383 nan 8.280 nan 0.000 0.566 305 L N 1.767 122.706 121.223 -0.474 0.000 2.653 305 L HA 0.145 4.488 4.340 0.005 0.000 0.231 305 L C 0.215 176.999 176.870 -0.143 0.000 1.153 305 L CA -0.203 54.415 54.840 -0.370 0.000 0.933 305 L CB 0.155 41.969 42.059 -0.409 0.000 1.175 305 L HN 0.019 nan 8.230 nan 0.000 0.473 306 T N 1.170 115.671 114.554 -0.089 0.000 2.888 306 T HA 0.130 4.483 4.350 0.005 0.000 0.301 306 T C 0.728 175.388 174.700 -0.068 0.000 1.001 306 T CA -0.111 61.968 62.100 -0.034 0.000 1.147 306 T CB 0.978 69.821 68.868 -0.041 0.000 0.931 306 T HN 0.286 nan 8.240 nan 0.000 0.541 307 K N 1.598 121.977 120.400 -0.035 0.000 1.673 307 K HA -0.338 3.985 4.320 0.005 0.000 0.127 307 K C 1.522 178.083 176.600 -0.066 0.000 1.035 307 K CA 1.304 57.546 56.287 -0.076 0.000 0.314 307 K CB -1.479 30.892 32.500 -0.215 0.000 0.670 307 K HN 0.676 nan 8.250 nan 0.000 0.842 308 A N 1.845 124.612 122.820 -0.088 0.000 2.259 308 A HA 0.413 4.736 4.320 0.005 0.000 0.208 308 A C 0.629 178.174 177.584 -0.065 0.000 1.201 308 A CA 1.343 53.339 52.037 -0.069 0.000 0.824 308 A CB -0.293 18.664 19.000 -0.072 0.000 0.838 308 A HN 1.169 nan 8.150 nan 0.000 0.485 309 G N -1.871 106.885 108.800 -0.074 0.000 2.770 309 G HA2 0.205 4.168 3.960 0.005 0.000 0.686 309 G HA3 0.205 4.168 3.960 0.005 0.000 0.686 309 G C -1.006 173.857 174.900 -0.063 0.000 1.180 309 G CA -0.424 44.641 45.100 -0.057 0.000 0.767 309 G HN 0.951 nan 8.290 nan 0.000 0.646 310 V N 3.360 123.256 119.914 -0.029 0.000 2.569 310 V HA 0.549 4.672 4.120 0.005 0.000 0.301 310 V C -2.145 173.955 176.094 0.010 0.000 1.044 310 V CA -1.496 60.772 62.300 -0.052 0.000 0.874 310 V CB 2.457 34.243 31.823 -0.062 0.000 1.002 310 V HN 0.690 nan 8.190 nan 0.000 0.424 311 P HA 0.291 nan 4.420 nan 0.000 0.267 311 P C -0.219 177.068 177.300 -0.021 0.000 1.205 311 P CA 0.358 63.487 63.100 0.047 0.000 0.765 311 P CB 0.519 32.200 31.700 -0.030 0.000 0.828 312 T N 0.269 114.808 114.554 -0.025 0.000 2.883 312 T HA 0.846 5.199 4.350 0.005 0.000 0.296 312 T C -0.339 174.273 174.700 -0.148 0.000 1.117 312 T CA -0.905 61.089 62.100 -0.177 0.000 1.006 312 T CB 2.081 70.899 68.868 -0.083 0.000 1.191 312 T HN 0.356 nan 8.240 nan 0.000 0.508 313 G N -0.666 107.995 108.800 -0.231 0.000 2.694 313 G HA2 0.842 4.805 3.960 0.005 0.000 0.290 313 G HA3 0.842 4.805 3.960 0.005 0.000 0.290 313 G C -1.528 173.493 174.900 0.202 0.000 1.386 313 G CA -0.656 44.487 45.100 0.071 0.000 0.872 313 G HN 1.271 nan 8.290 nan 0.000 0.475 314 A N -0.006 122.950 122.820 0.226 0.000 2.488 314 A HA 0.778 5.101 4.320 0.005 0.000 0.298 314 A C -1.217 176.473 177.584 0.176 0.000 1.044 314 A CA -0.478 51.684 52.037 0.208 0.000 0.693 314 A CB 1.316 20.395 19.000 0.133 0.000 1.272 314 A HN 0.695 nan 8.150 nan 0.000 0.402 315 L N 1.596 122.913 121.223 0.157 0.000 2.346 315 L HA 0.688 5.031 4.340 0.005 0.000 0.276 315 L C -0.061 176.863 176.870 0.090 0.000 1.006 315 L CA -0.469 54.433 54.840 0.102 0.000 0.817 315 L CB 2.243 44.342 42.059 0.066 0.000 1.272 315 L HN 0.718 nan 8.230 nan 0.000 0.421 316 S N 1.233 116.977 115.700 0.073 0.000 2.568 316 S HA 0.594 5.067 4.470 0.005 0.000 0.293 316 S C -0.621 174.002 174.600 0.040 0.000 1.089 316 S CA -0.589 57.648 58.200 0.062 0.000 0.945 316 S CB 2.566 65.803 63.200 0.062 0.000 1.077 316 S HN 0.234 nan 8.310 nan 0.000 0.485 317 V N 3.721 123.650 119.914 0.024 0.000 2.350 317 V HA 0.335 4.458 4.120 0.005 0.000 0.276 317 V C -2.414 173.669 176.094 -0.018 0.000 1.028 317 V CA -2.081 60.214 62.300 -0.007 0.000 0.860 317 V CB 0.970 32.771 31.823 -0.036 0.000 0.990 317 V HN 0.631 nan 8.190 nan 0.000 0.453 318 P HA 0.309 nan 4.420 nan 0.000 0.265 318 P C -0.699 176.560 177.300 -0.067 0.000 1.193 318 P CA 0.308 63.387 63.100 -0.036 0.000 0.765 318 P CB 0.657 32.340 31.700 -0.028 0.000 0.823 319 A N 3.533 126.308 122.820 -0.075 0.000 2.459 319 A HA 0.565 4.888 4.320 0.005 0.000 0.296 319 A C -0.527 176.963 177.584 -0.156 0.000 1.039 319 A CA -0.752 51.232 52.037 -0.088 0.000 0.698 319 A CB 1.395 20.384 19.000 -0.017 0.000 1.261 319 A HN 0.414 nan 8.150 nan 0.000 0.405 320 R N 0.879 121.211 120.500 -0.281 0.000 2.500 320 R HA 0.501 4.844 4.340 0.005 0.000 0.277 320 R C -0.885 175.077 176.300 -0.564 0.000 1.026 320 R CA -0.498 55.215 56.100 -0.644 0.000 1.058 320 R CB 0.356 29.926 30.300 -1.217 0.000 1.078 320 R HN 0.790 nan 8.270 nan 0.000 0.509 321 Y N -1.332 118.973 120.300 0.009 0.000 3.589 321 Y HA -0.233 4.319 4.550 0.004 0.000 0.218 321 Y C 0.109 176.028 175.900 0.030 0.000 1.234 321 Y CA -0.370 57.734 58.100 0.006 0.000 1.576 321 Y CB -2.559 35.894 38.460 -0.011 0.000 1.487 321 Y HN 0.514 nan 8.280 nan 0.000 0.616 322 I N 1.493 122.114 120.570 0.085 0.000 2.815 322 I HA -0.073 4.100 4.170 0.005 0.000 0.291 322 I C 1.353 177.588 176.117 0.196 0.000 1.209 322 I CA 0.804 62.162 61.300 0.098 0.000 1.431 322 I CB 0.053 38.034 38.000 -0.033 0.000 1.351 322 I HN 0.531 nan 8.210 nan 0.000 0.585 323 H N 2.493 121.658 119.070 0.159 0.000 2.960 323 H HA -0.126 4.433 4.556 0.004 0.000 0.325 323 H C -0.218 175.225 175.328 0.193 0.000 1.301 323 H CA 0.206 56.388 56.048 0.223 0.000 1.190 323 H CB -0.911 28.983 29.762 0.220 0.000 1.462 323 H HN 0.772 nan 8.280 nan 0.000 0.442 324 S N -0.928 114.816 115.700 0.074 0.000 2.672 324 S HA 0.268 4.741 4.470 0.005 0.000 0.271 324 S C 0.264 174.333 174.600 -0.885 0.000 1.171 324 S CA -0.608 57.299 58.200 -0.488 0.000 0.817 324 S CB 1.780 64.834 63.200 -0.243 0.000 1.150 324 S HN 0.185 nan 8.310 nan 0.000 0.478 325 N N 0.453 118.341 118.700 -1.352 0.000 2.398 325 N HA 0.116 4.859 4.740 0.005 0.000 0.188 325 N C 0.483 175.721 175.510 -0.452 0.000 1.122 325 N CA 0.989 53.471 53.050 -0.946 0.000 0.866 325 N CB 0.167 37.944 38.487 -1.184 0.000 0.970 325 N HN 0.791 nan 8.380 nan 0.000 0.462 326 T N -2.648 111.710 114.554 -0.327 0.000 3.624 326 T HA 0.318 4.671 4.350 0.005 0.000 0.244 326 T C -0.337 174.409 174.700 0.077 0.000 1.063 326 T CA -0.731 61.287 62.100 -0.136 0.000 1.252 326 T CB -0.313 68.454 68.868 -0.168 0.000 1.021 326 T HN 0.005 nan 8.240 nan 0.000 0.590 327 E N 0.927 121.180 120.200 0.089 0.000 2.373 327 E HA 0.454 4.807 4.350 0.005 0.000 0.267 327 E C -0.621 176.247 176.600 0.447 0.000 1.032 327 E CA -0.637 55.928 56.400 0.275 0.000 0.889 327 E CB 1.466 31.337 29.700 0.285 0.000 0.984 327 E HN 0.231 nan 8.360 nan 0.000 0.425 328 V N 3.474 123.598 119.914 0.350 0.000 2.588 328 V HA 0.375 4.498 4.120 0.005 0.000 0.304 328 V C -0.110 176.026 176.094 0.070 0.000 1.042 328 V CA -0.689 61.784 62.300 0.288 0.000 0.877 328 V CB 1.591 33.544 31.823 0.217 0.000 0.996 328 V HN 0.543 nan 8.190 nan 0.000 0.425 329 V N 0.467 120.365 119.914 -0.025 0.000 3.141 329 V HA 0.763 4.886 4.120 0.005 0.000 0.312 329 V C -1.173 174.920 176.094 -0.000 0.000 1.157 329 V CA -0.722 61.478 62.300 -0.166 0.000 1.041 329 V CB 2.409 33.923 31.823 -0.516 0.000 1.071 329 V HN 0.772 nan 8.190 nan 0.000 0.441 330 D N 0.738 121.136 120.400 -0.002 0.000 2.391 330 D HA 0.281 4.924 4.640 0.005 0.000 0.245 330 D C 0.985 177.344 176.300 0.098 0.000 1.069 330 D CA 0.118 54.161 54.000 0.073 0.000 0.831 330 D CB 2.425 43.237 40.800 0.022 0.000 1.204 330 D HN 0.921 nan 8.370 nan 0.000 0.503 331 E N 3.216 123.565 120.200 0.249 0.000 2.209 331 E HA -0.210 4.143 4.350 0.005 0.000 0.196 331 E C 1.155 177.802 176.600 0.078 0.000 0.993 331 E CA 0.810 57.338 56.400 0.214 0.000 0.819 331 E CB 0.057 30.006 29.700 0.415 0.000 0.745 331 E HN 0.371 nan 8.360 nan 0.000 0.477 332 R N 0.682 121.191 120.500 0.014 0.000 2.115 332 R HA -0.079 4.264 4.340 0.005 0.000 0.230 332 R C 1.586 177.873 176.300 -0.022 0.000 1.111 332 R CA 1.529 57.601 56.100 -0.047 0.000 0.976 332 R CB -0.038 30.176 30.300 -0.143 0.000 0.870 332 R HN 0.266 nan 8.270 nan 0.000 0.445 333 D N -0.060 120.331 120.400 -0.015 0.000 2.162 333 D HA -0.075 4.568 4.640 0.005 0.000 0.203 333 D C 1.953 178.251 176.300 -0.004 0.000 0.967 333 D CA 0.821 54.814 54.000 -0.011 0.000 0.840 333 D CB -0.083 40.707 40.800 -0.018 0.000 0.972 333 D HN -0.008 nan 8.370 nan 0.000 0.482 334 V N 1.267 121.177 119.914 -0.007 0.000 2.295 334 V HA -0.240 3.883 4.120 0.005 0.000 0.246 334 V C 2.156 178.274 176.094 0.041 0.000 1.049 334 V CA 1.910 64.216 62.300 0.010 0.000 1.024 334 V CB -0.475 31.337 31.823 -0.018 0.000 0.648 334 V HN 0.086 nan 8.190 nan 0.000 0.447 335 D N 0.182 120.605 120.400 0.038 0.000 2.144 335 D HA -0.136 4.507 4.640 0.005 0.000 0.199 335 D C 2.091 178.394 176.300 0.005 0.000 0.984 335 D CA 1.428 55.446 54.000 0.031 0.000 0.834 335 D CB -0.135 40.682 40.800 0.028 0.000 0.955 335 D HN 0.374 nan 8.370 nan 0.000 0.465 336 A N -0.700 122.121 122.820 0.002 0.000 1.930 336 A HA -0.127 4.196 4.320 0.005 0.000 0.217 336 A C 2.335 179.913 177.584 -0.010 0.000 1.175 336 A CA 2.037 54.073 52.037 -0.002 0.000 0.627 336 A CB -0.922 18.085 19.000 0.011 0.000 0.815 336 A HN 0.309 nan 8.150 nan 0.000 0.443 337 T N -0.366 114.187 114.554 -0.002 0.000 2.737 337 T HA -0.104 4.249 4.350 0.005 0.000 0.265 337 T C 1.885 176.568 174.700 -0.028 0.000 1.038 337 T CA 1.537 63.633 62.100 -0.007 0.000 1.144 337 T CB -0.421 68.454 68.868 0.011 0.000 0.866 337 T HN 0.151 nan 8.240 nan 0.000 0.434 338 V N 1.720 121.618 119.914 -0.026 0.000 2.343 338 V HA -0.177 3.946 4.120 0.005 0.000 0.247 338 V C 2.539 178.589 176.094 -0.073 0.000 1.051 338 V CA 1.666 63.933 62.300 -0.055 0.000 1.036 338 V CB -0.583 31.202 31.823 -0.064 0.000 0.654 338 V HN 0.553 nan 8.190 nan 0.000 0.451 339 E N -0.295 119.865 120.200 -0.067 0.000 2.077 339 E HA -0.232 4.121 4.350 0.005 0.000 0.193 339 E C 2.141 178.666 176.600 -0.125 0.000 0.989 339 E CA 1.299 57.645 56.400 -0.090 0.000 0.800 339 E CB -0.215 29.445 29.700 -0.068 0.000 0.746 339 E HN 0.402 nan 8.360 nan 0.000 0.452 340 L N 0.601 121.757 121.223 -0.113 0.000 2.093 340 L HA -0.102 4.241 4.340 0.005 0.000 0.208 340 L C 2.311 179.059 176.870 -0.203 0.000 1.085 340 L CA 1.442 56.186 54.840 -0.160 0.000 0.755 340 L CB -0.281 41.698 42.059 -0.133 0.000 0.904 340 L HN 0.105 nan 8.230 nan 0.000 0.435 341 M N -1.251 118.253 119.600 -0.159 0.000 2.175 341 M HA -0.141 4.342 4.480 0.005 0.000 0.264 341 M C 2.011 178.216 176.300 -0.159 0.000 1.063 341 M CA 2.016 57.206 55.300 -0.183 0.000 1.119 341 M CB -0.635 31.904 32.600 -0.102 0.000 1.377 341 M HN 0.225 nan 8.290 nan 0.000 0.415 342 T N 0.460 114.941 114.554 -0.123 0.000 2.777 342 T HA -0.102 4.251 4.350 0.005 0.000 0.266 342 T C 1.853 176.473 174.700 -0.132 0.000 1.040 342 T CA 1.176 63.216 62.100 -0.100 0.000 1.141 342 T CB -0.117 68.691 68.868 -0.100 0.000 0.868 342 T HN 0.262 nan 8.240 nan 0.000 0.444 343 K N 1.417 121.697 120.400 -0.200 0.000 2.097 343 K HA 0.130 4.453 4.320 0.005 0.000 0.206 343 K C 2.547 179.036 176.600 -0.185 0.000 1.049 343 K CA 1.128 57.266 56.287 -0.249 0.000 0.933 343 K CB -0.705 31.562 32.500 -0.389 0.000 0.717 343 K HN 0.359 nan 8.250 nan 0.000 0.442 344 A N 1.397 124.070 122.820 -0.245 0.000 1.902 344 A HA -0.107 4.216 4.320 0.005 0.000 0.217 344 A C 2.305 179.929 177.584 0.068 0.000 1.181 344 A CA 1.157 53.071 52.037 -0.204 0.000 0.623 344 A CB -0.592 18.163 19.000 -0.409 0.000 0.818 344 A HN 0.183 nan 8.150 nan 0.000 0.443 345 L N -0.716 120.483 121.223 -0.039 0.000 2.141 345 L HA -0.171 4.172 4.340 0.005 0.000 0.209 345 L C 2.388 179.303 176.870 0.076 0.000 1.094 345 L CA 1.444 56.296 54.840 0.021 0.000 0.763 345 L CB -0.560 41.492 42.059 -0.011 0.000 0.908 345 L HN 0.486 nan 8.230 nan 0.000 0.437 346 E N -0.191 120.041 120.200 0.054 0.000 2.358 346 E HA -0.084 4.269 4.350 0.005 0.000 0.195 346 E C 1.078 177.801 176.600 0.206 0.000 1.010 346 E CA 0.515 56.960 56.400 0.075 0.000 0.856 346 E CB 0.106 29.814 29.700 0.013 0.000 0.795 346 E HN 0.513 nan 8.360 nan 0.000 0.504 347 N N 0.232 119.087 118.700 0.260 0.000 2.171 347 N HA 0.082 4.825 4.740 0.005 0.000 0.212 347 N C 1.431 177.148 175.510 0.344 0.000 1.184 347 N CA 0.026 53.285 53.050 0.348 0.000 0.888 347 N CB 0.711 39.376 38.487 0.296 0.000 1.038 347 N HN 0.114 nan 8.380 nan 0.000 0.517 348 I N 2.509 123.270 120.570 0.317 0.000 2.567 348 I HA -0.268 3.905 4.170 0.005 0.000 0.257 348 I C 2.511 178.577 176.117 -0.085 0.000 1.184 348 I CA 1.322 62.620 61.300 -0.003 0.000 1.451 348 I CB -0.028 37.964 38.000 -0.013 0.000 1.089 348 I HN 0.211 nan 8.210 nan 0.000 0.441 349 H N 0.155 119.220 119.070 -0.009 0.000 2.518 349 H HA -0.099 4.460 4.556 0.005 0.000 0.289 349 H C 1.310 176.627 175.328 -0.018 0.000 1.051 349 H CA 1.347 57.397 56.048 0.002 0.000 1.280 349 H CB -0.525 29.254 29.762 0.029 0.000 1.380 349 H HN 0.538 nan 8.280 nan 0.000 0.566 350 E N 0.284 120.132 120.200 -0.586 0.000 2.447 350 E HA 0.080 4.433 4.350 0.005 0.000 0.195 350 E C 0.670 177.100 176.600 -0.283 0.000 1.028 350 E CA -0.394 55.747 56.400 -0.432 0.000 0.876 350 E CB 0.399 29.869 29.700 -0.383 0.000 0.885 350 E HN 0.184 nan 8.360 nan 0.000 0.500 351 L N 0.000 120.988 121.223 -0.392 0.000 2.949 351 L HA 0.000 4.343 4.340 0.005 0.000 0.249 351 L CA 0.000 54.520 54.840 -0.532 0.000 0.813 351 L CB 0.000 41.419 42.059 -1.066 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502