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 1yt5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIAILYREE REKEGEFLKE KISKEHEVIE FGEANAPGRV TADLIVVVGG DATA SEQUENCE DGTVLKAAKK AADGTPMVGF XXXXLGFLTS YTLDEIDRFL EDLRNWNFRE DATA SEQUENCE ETRWFIQIES ELGNHLALND VTLERDLSGK MVEIEVEVEH HSSMWFFADG DATA SEQUENCE VVISTPTGST AYSLSIGGPI IFPECEVLEI SPIAPQFFLT RSVVIPSNFK DATA SEQUENCE VVVESQRDIN MLVDGVLTGK TKRIEVKKSR RYVRILRPPE YDYVTVIRDK DATA SEQUENCE LGYGRR 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 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.415 55.300 0.192 0.000 0.988 1 M CB 0.000 32.672 32.600 0.121 0.000 1.302 2 K N 2.930 123.368 120.400 0.064 0.000 2.273 2 K HA 0.527 4.846 4.320 -0.000 0.000 0.287 2 K C -1.196 175.433 176.600 0.047 0.000 1.089 2 K CA -0.055 56.263 56.287 0.051 0.000 0.909 2 K CB 0.289 32.810 32.500 0.034 0.000 1.123 2 K HN 0.393 nan 8.250 nan 0.000 0.473 3 I N 2.010 122.613 120.570 0.054 0.000 2.474 3 I HA 0.300 4.470 4.170 -0.000 0.000 0.294 3 I C -0.388 175.764 176.117 0.059 0.000 1.005 3 I CA -0.446 60.888 61.300 0.057 0.000 1.113 3 I CB 1.998 40.033 38.000 0.059 0.000 1.289 3 I HN 0.593 nan 8.210 nan 0.000 0.436 4 A N 7.052 129.907 122.820 0.058 0.000 2.337 4 A HA 0.912 5.232 4.320 -0.000 0.000 0.331 4 A C -0.823 176.803 177.584 0.070 0.000 1.137 4 A CA -0.487 51.585 52.037 0.059 0.000 0.807 4 A CB 0.893 19.914 19.000 0.034 0.000 1.250 4 A HN 0.622 nan 8.150 nan 0.000 0.468 5 I N 1.774 122.403 120.570 0.098 0.000 2.478 5 I HA 0.366 4.535 4.170 -0.000 0.000 0.287 5 I C -1.072 175.073 176.117 0.046 0.000 1.042 5 I CA -0.120 61.258 61.300 0.130 0.000 1.067 5 I CB 1.707 39.859 38.000 0.254 0.000 1.233 5 I HN 0.500 nan 8.210 nan 0.000 0.431 6 L N 6.924 128.135 121.223 -0.020 0.000 2.354 6 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 6 L C -1.082 175.739 176.870 -0.080 0.000 1.005 6 L CA -0.948 53.783 54.840 -0.181 0.000 0.819 6 L CB 1.684 43.653 42.059 -0.151 0.000 1.311 6 L HN 0.494 nan 8.230 nan 0.000 0.423 7 Y N -0.716 119.530 120.300 -0.089 0.000 2.545 7 Y HA 0.696 5.246 4.550 -0.000 0.000 0.348 7 Y C -0.241 175.630 175.900 -0.049 0.000 1.002 7 Y CA -1.496 56.575 58.100 -0.049 0.000 1.039 7 Y CB 1.197 39.625 38.460 -0.052 0.000 1.271 7 Y HN 0.568 nan 8.280 nan 0.000 0.467 8 R N 1.852 122.493 120.500 0.235 0.000 2.679 8 R HA 0.016 4.356 4.340 -0.000 0.000 0.268 8 R C 0.853 177.288 176.300 0.224 0.000 1.044 8 R CA -0.071 56.125 56.100 0.160 0.000 1.105 8 R CB 0.737 31.095 30.300 0.096 0.000 0.989 8 R HN 1.010 nan 8.270 nan 0.000 0.447 9 E N 2.546 122.832 120.200 0.143 0.000 2.204 9 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 9 E C 0.827 177.463 176.600 0.061 0.000 0.989 9 E CA 1.244 57.721 56.400 0.128 0.000 0.824 9 E CB 0.235 29.978 29.700 0.072 0.000 0.756 9 E HN 0.669 nan 8.360 nan 0.000 0.477 10 E N 0.226 120.449 120.200 0.038 0.000 2.153 10 E HA -0.104 4.245 4.350 -0.000 0.000 0.194 10 E C 0.543 177.126 176.600 -0.028 0.000 0.988 10 E CA 0.643 57.046 56.400 0.006 0.000 0.811 10 E CB 0.119 29.825 29.700 0.010 0.000 0.746 10 E HN 0.118 nan 8.360 nan 0.000 0.466 11 R N 0.474 120.954 120.500 -0.032 0.000 2.486 11 R HA 0.281 4.621 4.340 -0.000 0.000 0.286 11 R C 0.528 176.619 176.300 -0.350 0.000 0.999 11 R CA -0.017 56.026 56.100 -0.095 0.000 0.993 11 R CB 1.777 32.078 30.300 0.000 0.000 1.084 11 R HN 0.020 nan 8.270 nan 0.000 0.487 12 E N 0.833 120.846 120.200 -0.312 0.000 3.590 12 E HA 0.022 4.372 4.350 -0.000 0.000 0.223 12 E C 0.924 177.449 176.600 -0.126 0.000 1.195 12 E CA 0.002 56.136 56.400 -0.443 0.000 1.670 12 E CB 0.158 29.682 29.700 -0.293 0.000 1.578 12 E HN 0.217 nan 8.360 nan 0.000 0.763 13 K N 1.252 121.627 120.400 -0.043 0.000 2.211 13 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 13 K C 1.429 178.122 176.600 0.156 0.000 1.050 13 K CA 1.291 57.601 56.287 0.038 0.000 0.945 13 K CB -0.088 32.404 32.500 -0.012 0.000 0.732 13 K HN 0.101 nan 8.250 nan 0.000 0.451 14 E N -0.865 119.420 120.200 0.141 0.000 2.048 14 E HA -0.170 4.180 4.350 -0.000 0.000 0.202 14 E C 1.959 178.731 176.600 0.285 0.000 1.021 14 E CA 1.759 58.318 56.400 0.265 0.000 0.825 14 E CB -0.850 28.941 29.700 0.152 0.000 0.756 14 E HN 0.407 nan 8.360 nan 0.000 0.454 15 G N 1.139 110.084 108.800 0.242 0.000 2.552 15 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 15 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 15 G C 1.243 176.253 174.900 0.184 0.000 1.240 15 G CA 0.996 46.338 45.100 0.403 0.000 0.796 15 G HN 0.251 nan 8.290 nan 0.000 0.568 16 E N 0.340 120.619 120.200 0.132 0.000 2.169 16 E HA -0.259 4.090 4.350 -0.000 0.000 0.202 16 E C 2.198 178.758 176.600 -0.067 0.000 1.016 16 E CA 1.596 57.918 56.400 -0.130 0.000 0.817 16 E CB -0.425 29.262 29.700 -0.021 0.000 0.736 16 E HN 0.679 nan 8.360 nan 0.000 0.462 17 F N 0.874 120.767 119.950 -0.095 0.000 2.187 17 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 17 F C 2.122 177.858 175.800 -0.106 0.000 1.091 17 F CA 0.571 58.517 58.000 -0.090 0.000 1.308 17 F CB -0.480 38.481 39.000 -0.065 0.000 1.030 17 F HN -0.165 nan 8.300 nan 0.000 0.487 18 L N 0.834 121.417 121.223 -1.067 0.000 2.127 18 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 18 L C 2.735 179.342 176.870 -0.438 0.000 1.089 18 L CA 1.446 55.755 54.840 -0.886 0.000 0.757 18 L CB -0.634 40.961 42.059 -0.774 0.000 0.899 18 L HN 0.235 nan 8.230 nan 0.000 0.434 19 K N -0.219 119.989 120.400 -0.319 0.000 2.097 19 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 19 K C 2.026 178.506 176.600 -0.201 0.000 1.049 19 K CA 1.210 57.337 56.287 -0.267 0.000 0.933 19 K CB 0.030 32.265 32.500 -0.441 0.000 0.717 19 K HN 0.272 nan 8.250 nan 0.000 0.442 20 E N 1.138 121.232 120.200 -0.177 0.000 2.047 20 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 20 E C 1.761 178.305 176.600 -0.095 0.000 0.987 20 E CA 1.223 57.563 56.400 -0.099 0.000 0.799 20 E CB 0.191 29.875 29.700 -0.027 0.000 0.752 20 E HN 0.246 nan 8.360 nan 0.000 0.449 21 K N 0.355 120.662 120.400 -0.154 0.000 1.973 21 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 21 K C 2.484 179.045 176.600 -0.064 0.000 1.047 21 K CA 1.183 57.400 56.287 -0.118 0.000 0.937 21 K CB -0.540 31.837 32.500 -0.206 0.000 0.721 21 K HN 0.166 nan 8.250 nan 0.000 0.440 22 I N 2.238 122.762 120.570 -0.077 0.000 2.194 22 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 22 I C 2.413 178.563 176.117 0.055 0.000 1.093 22 I CA 1.651 62.968 61.300 0.028 0.000 1.355 22 I CB -0.406 37.612 38.000 0.030 0.000 1.046 22 I HN 0.212 nan 8.210 nan 0.000 0.413 23 S N 0.366 116.065 115.700 -0.001 0.000 2.660 23 S HA -0.116 4.353 4.470 -0.000 0.000 0.228 23 S C 1.810 176.408 174.600 -0.003 0.000 0.966 23 S CA 0.359 58.562 58.200 0.006 0.000 0.940 23 S CB -0.418 62.766 63.200 -0.027 0.000 0.773 23 S HN 0.397 nan 8.310 nan 0.000 0.535 24 K N 0.671 121.068 120.400 -0.005 0.000 2.283 24 K HA -0.018 4.301 4.320 -0.000 0.000 0.202 24 K C 1.729 178.307 176.600 -0.037 0.000 1.048 24 K CA 1.139 57.416 56.287 -0.017 0.000 0.948 24 K CB 0.071 32.564 32.500 -0.012 0.000 0.742 24 K HN 0.599 nan 8.250 nan 0.000 0.458 25 E N -1.293 118.877 120.200 -0.050 0.000 3.596 25 E HA 0.043 4.393 4.350 -0.000 0.000 0.188 25 E C 0.077 176.565 176.600 -0.186 0.000 1.232 25 E CA -0.238 56.063 56.400 -0.165 0.000 1.460 25 E CB 0.537 30.061 29.700 -0.294 0.000 1.513 25 E HN 0.263 nan 8.360 nan 0.000 0.530 26 H N 1.177 120.249 119.070 0.003 0.000 2.639 26 H HA 0.237 4.793 4.556 -0.000 0.000 0.373 26 H C -0.333 175.000 175.328 0.009 0.000 1.372 26 H CA 0.423 56.479 56.048 0.013 0.000 1.448 26 H CB 0.490 30.269 29.762 0.029 0.000 1.544 26 H HN 0.117 nan 8.280 nan 0.000 0.615 27 E N 0.231 120.519 120.200 0.148 0.000 2.195 27 E HA 0.343 4.692 4.350 -0.000 0.000 0.271 27 E C -0.954 175.688 176.600 0.070 0.000 0.923 27 E CA -0.753 55.694 56.400 0.077 0.000 0.790 27 E CB 2.240 31.970 29.700 0.050 0.000 1.155 27 E HN 0.168 nan 8.360 nan 0.000 0.402 28 V N 4.269 124.209 119.914 0.044 0.000 2.320 28 V HA 0.099 4.219 4.120 -0.000 0.000 0.265 28 V C 0.528 176.648 176.094 0.043 0.000 1.048 28 V CA -0.088 62.236 62.300 0.040 0.000 0.865 28 V CB 0.309 32.140 31.823 0.012 0.000 1.043 28 V HN 0.699 nan 8.190 nan 0.000 0.474 29 I N 3.137 123.737 120.570 0.049 0.000 2.406 29 I HA 0.021 4.191 4.170 -0.000 0.000 0.249 29 I C 1.217 177.368 176.117 0.057 0.000 1.122 29 I CA 1.056 62.382 61.300 0.045 0.000 1.431 29 I CB 0.110 38.132 38.000 0.036 0.000 1.087 29 I HN 0.774 nan 8.210 nan 0.000 0.424 30 E N -0.253 119.991 120.200 0.073 0.000 2.429 30 E HA 0.536 4.885 4.350 -0.000 0.000 0.276 30 E C -1.307 175.404 176.600 0.184 0.000 0.953 30 E CA -0.873 55.586 56.400 0.097 0.000 0.787 30 E CB 2.484 32.210 29.700 0.044 0.000 1.307 30 E HN -0.106 nan 8.360 nan 0.000 0.458 31 F N -0.215 119.720 119.950 -0.026 0.000 2.670 31 F HA 0.580 5.107 4.527 -0.000 0.000 0.332 31 F C -1.143 174.612 175.800 -0.075 0.000 1.179 31 F CA 0.443 58.428 58.000 -0.026 0.000 1.076 31 F CB 1.733 40.757 39.000 0.040 0.000 1.322 31 F HN 0.877 nan 8.300 nan 0.000 0.515 32 G N 4.466 112.733 108.800 -0.887 0.000 2.322 32 G HA2 0.340 4.300 3.960 -0.000 0.000 0.295 32 G HA3 0.340 4.300 3.960 -0.000 0.000 0.295 32 G C -1.725 172.326 174.900 -1.415 0.000 1.369 32 G CA -0.612 43.858 45.100 -1.050 0.000 0.821 32 G HN 0.822 nan 8.290 nan 0.000 0.536 33 E N 0.302 119.809 120.200 -1.156 0.000 2.417 33 E HA 0.368 4.718 4.350 -0.000 0.000 0.261 33 E C 1.270 177.622 176.600 -0.413 0.000 1.000 33 E CA 0.284 56.215 56.400 -0.781 0.000 0.919 33 E CB 1.559 31.129 29.700 -0.217 0.000 0.955 33 E HN 0.922 nan 8.360 nan 0.000 0.455 34 A N 4.509 127.151 122.820 -0.298 0.000 2.076 34 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 34 A C 0.953 178.478 177.584 -0.098 0.000 1.160 34 A CA 1.555 53.498 52.037 -0.156 0.000 0.653 34 A CB -0.789 18.162 19.000 -0.082 0.000 0.801 34 A HN 0.789 nan 8.150 nan 0.000 0.455 35 N N -0.152 118.496 118.700 -0.086 0.000 2.758 35 N HA 0.508 5.248 4.740 -0.000 0.000 0.293 35 N C -0.267 175.207 175.510 -0.060 0.000 1.273 35 N CA 0.541 53.561 53.050 -0.051 0.000 1.022 35 N CB 0.460 38.934 38.487 -0.023 0.000 1.334 35 N HN 0.366 nan 8.380 nan 0.000 0.519 36 A N 0.626 123.397 122.820 -0.082 0.000 2.354 36 A HA 0.809 5.129 4.320 -0.000 0.000 0.321 36 A C -2.562 174.986 177.584 -0.059 0.000 1.125 36 A CA -1.582 50.410 52.037 -0.074 0.000 0.799 36 A CB 0.998 19.937 19.000 -0.101 0.000 1.293 36 A HN 0.182 nan 8.150 nan 0.000 0.452 37 P HA 0.632 nan 4.420 nan 0.000 0.282 37 P C -0.037 177.237 177.300 -0.044 0.000 1.259 37 P CA 0.252 63.328 63.100 -0.041 0.000 0.826 37 P CB 1.273 32.954 31.700 -0.032 0.000 1.064 38 G N -0.025 108.750 108.800 -0.041 0.000 2.841 38 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.684 38 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.684 38 G C -0.904 173.972 174.900 -0.041 0.000 1.273 38 G CA -1.063 44.014 45.100 -0.039 0.000 0.811 38 G HN 0.605 nan 8.290 nan 0.000 0.631 39 R N -0.275 120.203 120.500 -0.037 0.000 2.640 39 R HA 0.355 4.695 4.340 -0.000 0.000 0.270 39 R C 0.245 176.526 176.300 -0.031 0.000 1.024 39 R CA 0.198 56.277 56.100 -0.035 0.000 1.085 39 R CB 0.509 30.790 30.300 -0.031 0.000 0.963 39 R HN 0.452 nan 8.270 nan 0.000 0.426 40 V N 3.420 123.317 119.914 -0.029 0.000 2.378 40 V HA 0.252 4.372 4.120 -0.000 0.000 0.288 40 V C -0.223 175.861 176.094 -0.016 0.000 1.016 40 V CA -0.543 61.744 62.300 -0.023 0.000 0.840 40 V CB 1.968 33.776 31.823 -0.025 0.000 0.994 40 V HN 0.784 nan 8.190 nan 0.000 0.431 41 T N 4.316 118.864 114.554 -0.010 0.000 2.807 41 T HA 0.877 5.227 4.350 -0.000 0.000 0.279 41 T C -0.156 174.546 174.700 0.004 0.000 0.993 41 T CA -0.101 61.995 62.100 -0.006 0.000 0.970 41 T CB 1.685 70.549 68.868 -0.007 0.000 0.950 41 T HN 1.095 nan 8.240 nan 0.000 0.441 42 A N 2.118 124.943 122.820 0.007 0.000 2.544 42 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 42 A C -0.067 177.528 177.584 0.019 0.000 1.055 42 A CA -0.641 51.406 52.037 0.017 0.000 0.651 42 A CB 0.554 19.570 19.000 0.027 0.000 1.296 42 A HN 0.596 nan 8.150 nan 0.000 0.431 43 D N -0.710 119.705 120.400 0.025 0.000 2.269 43 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 43 D C 0.231 176.569 176.300 0.064 0.000 0.963 43 D CA 2.056 56.072 54.000 0.026 0.000 0.864 43 D CB 0.133 40.943 40.800 0.016 0.000 0.936 43 D HN 0.552 nan 8.370 nan 0.000 0.505 44 L N -0.440 120.823 121.223 0.067 0.000 2.592 44 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 44 L C -1.916 174.995 176.870 0.068 0.000 0.926 44 L CA -0.547 54.344 54.840 0.084 0.000 0.885 44 L CB 1.863 43.997 42.059 0.125 0.000 1.380 44 L HN -0.270 nan 8.230 nan 0.000 0.415 45 I N 4.606 125.209 120.570 0.054 0.000 2.377 45 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 45 I C -0.783 175.371 176.117 0.061 0.000 0.987 45 I CA -1.047 60.281 61.300 0.046 0.000 1.185 45 I CB 1.967 39.980 38.000 0.022 0.000 1.341 45 I HN 0.331 nan 8.210 nan 0.000 0.455 46 V N 7.036 126.992 119.914 0.070 0.000 2.409 46 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 46 V C -0.156 175.985 176.094 0.077 0.000 1.020 46 V CA -0.621 61.732 62.300 0.087 0.000 0.848 46 V CB 2.008 33.869 31.823 0.064 0.000 0.990 46 V HN 0.396 nan 8.190 nan 0.000 0.430 47 V N 5.596 125.574 119.914 0.108 0.000 2.459 47 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 47 V C -0.205 175.988 176.094 0.164 0.000 1.029 47 V CA -0.761 61.597 62.300 0.097 0.000 0.874 47 V CB 1.903 33.759 31.823 0.056 0.000 0.985 47 V HN 0.695 nan 8.190 nan 0.000 0.438 48 V N 1.709 121.707 119.914 0.141 0.000 2.350 48 V HA 1.089 5.209 4.120 -0.000 0.000 0.285 48 V C 0.292 176.469 176.094 0.138 0.000 1.014 48 V CA 0.396 62.794 62.300 0.163 0.000 0.831 48 V CB 0.374 32.284 31.823 0.145 0.000 1.000 48 V HN 1.358 nan 8.190 nan 0.000 0.433 49 G N 3.033 111.905 108.800 0.120 0.000 2.368 49 G HA2 0.545 4.505 3.960 -0.000 0.000 0.269 49 G HA3 0.545 4.505 3.960 -0.000 0.000 0.269 49 G C -0.146 174.792 174.900 0.064 0.000 1.291 49 G CA -0.039 45.114 45.100 0.087 0.000 0.903 49 G HN 1.208 nan 8.290 nan 0.000 0.483 50 G N -1.231 107.597 108.800 0.046 0.000 2.532 50 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 50 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 50 G C 0.436 175.353 174.900 0.028 0.000 1.349 50 G CA 0.757 45.876 45.100 0.032 0.000 1.038 50 G HN 0.410 nan 8.290 nan 0.000 0.518 51 D N -0.263 120.153 120.400 0.027 0.000 2.158 51 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 51 D C 2.479 178.797 176.300 0.029 0.000 0.995 51 D CA 1.629 55.648 54.000 0.033 0.000 0.846 51 D CB -0.394 40.443 40.800 0.062 0.000 0.941 51 D HN 0.409 nan 8.370 nan 0.000 0.456 52 G N -0.515 108.303 108.800 0.029 0.000 2.464 52 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 52 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 52 G C 1.644 176.559 174.900 0.026 0.000 1.138 52 G CA 0.980 46.096 45.100 0.026 0.000 0.793 52 G HN 0.231 nan 8.290 nan 0.000 0.539 53 T N 1.021 115.591 114.554 0.028 0.000 2.812 53 T HA -0.067 4.283 4.350 -0.000 0.000 0.264 53 T C 2.586 177.300 174.700 0.023 0.000 1.042 53 T CA 1.022 63.139 62.100 0.027 0.000 1.140 53 T CB -0.184 68.707 68.868 0.039 0.000 0.870 53 T HN 0.054 nan 8.240 nan 0.000 0.445 54 V N 2.116 122.043 119.914 0.022 0.000 2.332 54 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 54 V C 2.432 178.540 176.094 0.023 0.000 1.055 54 V CA 1.532 63.840 62.300 0.014 0.000 1.038 54 V CB -0.915 30.906 31.823 -0.003 0.000 0.651 54 V HN 0.335 nan 8.190 nan 0.000 0.450 55 L N 0.524 121.764 121.223 0.028 0.000 1.978 55 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 55 L C 2.456 179.370 176.870 0.074 0.000 1.075 55 L CA 2.175 57.047 54.840 0.053 0.000 0.767 55 L CB -0.740 41.347 42.059 0.047 0.000 0.890 55 L HN 0.226 nan 8.230 nan 0.000 0.434 56 K N -0.610 119.817 120.400 0.046 0.000 2.147 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 56 K C 2.033 178.647 176.600 0.024 0.000 1.049 56 K CA 1.149 57.455 56.287 0.033 0.000 0.936 56 K CB -0.339 32.168 32.500 0.012 0.000 0.722 56 K HN 0.553 nan 8.250 nan 0.000 0.446 57 A N 1.670 124.503 122.820 0.021 0.000 1.897 57 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 57 A C 2.411 180.020 177.584 0.040 0.000 1.181 57 A CA 1.530 53.574 52.037 0.011 0.000 0.620 57 A CB -0.578 18.424 19.000 0.003 0.000 0.821 57 A HN 0.291 nan 8.150 nan 0.000 0.443 58 A N 0.227 123.097 122.820 0.084 0.000 1.986 58 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 58 A C 2.012 179.731 177.584 0.225 0.000 1.171 58 A CA 1.854 53.999 52.037 0.180 0.000 0.640 58 A CB -0.421 18.711 19.000 0.219 0.000 0.811 58 A HN 0.550 nan 8.150 nan 0.000 0.451 59 K N -0.663 119.812 120.400 0.125 0.000 2.418 59 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 59 K C 1.329 177.901 176.600 -0.047 0.000 1.035 59 K CA 0.872 57.151 56.287 -0.013 0.000 1.003 59 K CB 0.049 32.543 32.500 -0.010 0.000 0.793 59 K HN 0.437 nan 8.250 nan 0.000 0.494 60 K N 0.650 121.041 120.400 -0.015 0.000 2.361 60 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 60 K C 0.459 177.041 176.600 -0.030 0.000 1.032 60 K CA -0.166 56.102 56.287 -0.032 0.000 1.048 60 K CB 0.731 33.211 32.500 -0.033 0.000 0.842 60 K HN -0.002 nan 8.250 nan 0.000 0.526 61 A N 1.665 124.477 122.820 -0.012 0.000 2.401 61 A HA 0.514 4.834 4.320 -0.000 0.000 0.259 61 A C 0.065 177.628 177.584 -0.034 0.000 1.103 61 A CA -0.448 51.580 52.037 -0.015 0.000 0.789 61 A CB 0.261 19.264 19.000 0.004 0.000 1.035 61 A HN 0.280 nan 8.150 nan 0.000 0.491 62 A N 2.867 125.664 122.820 -0.037 0.000 2.567 62 A HA 0.274 4.594 4.320 -0.000 0.000 0.240 62 A C 0.422 177.962 177.584 -0.073 0.000 1.053 62 A CA 0.390 52.399 52.037 -0.047 0.000 0.755 62 A CB -0.405 18.573 19.000 -0.036 0.000 0.978 62 A HN 0.971 nan 8.150 nan 0.000 0.507 63 D N 1.647 121.998 120.400 -0.083 0.000 2.658 63 D HA 0.270 4.910 4.640 -0.000 0.000 0.230 63 D C 1.477 177.590 176.300 -0.311 0.000 1.118 63 D CA 2.237 56.149 54.000 -0.147 0.000 0.848 63 D CB 0.085 40.848 40.800 -0.061 0.000 1.160 63 D HN 1.353 nan 8.370 nan 0.000 0.497 64 G N 2.468 110.851 108.800 -0.695 0.000 2.184 64 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.264 64 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.264 64 G C 0.615 175.307 174.900 -0.347 0.000 0.975 64 G CA 0.543 45.007 45.100 -1.059 0.000 0.642 64 G HN 0.820 nan 8.290 nan 0.000 0.536 65 T N 2.057 116.494 114.554 -0.195 0.000 2.918 65 T HA 0.521 4.871 4.350 -0.000 0.000 0.302 65 T C -2.248 172.435 174.700 -0.029 0.000 1.045 65 T CA -0.829 61.231 62.100 -0.067 0.000 1.114 65 T CB 0.967 69.811 68.868 -0.041 0.000 0.965 65 T HN 0.098 nan 8.240 nan 0.000 0.540 66 P HA 0.375 nan 4.420 nan 0.000 0.280 66 P C -0.778 176.520 177.300 -0.003 0.000 1.244 66 P CA -0.173 62.949 63.100 0.037 0.000 0.784 66 P CB 0.510 32.298 31.700 0.146 0.000 0.913 67 M N 1.917 121.488 119.600 -0.048 0.000 2.572 67 M HA 0.538 5.017 4.480 -0.000 0.000 0.299 67 M C -1.217 175.029 176.300 -0.090 0.000 1.205 67 M CA -0.956 54.316 55.300 -0.046 0.000 0.876 67 M CB 2.777 35.354 32.600 -0.038 0.000 1.728 67 M HN -0.033 nan 8.290 nan 0.000 0.458 68 V N 0.682 120.562 119.914 -0.058 0.000 2.808 68 V HA 0.788 4.907 4.120 -0.000 0.000 0.308 68 V C -0.155 175.888 176.094 -0.085 0.000 1.099 68 V CA -0.835 61.403 62.300 -0.103 0.000 0.920 68 V CB 2.005 33.784 31.823 -0.073 0.000 1.014 68 V HN 0.995 nan 8.190 nan 0.000 0.425 69 G N 1.928 110.630 108.800 -0.164 0.000 2.400 69 G HA2 0.768 4.727 3.960 -0.000 0.000 0.333 69 G HA3 0.768 4.727 3.960 -0.000 0.000 0.333 69 G C -1.432 173.318 174.900 -0.249 0.000 1.143 69 G CA -0.303 44.742 45.100 -0.092 0.000 0.914 69 G HN 0.335 nan 8.290 nan 0.000 0.480 76 G N -0.621 108.084 108.800 -0.158 0.000 2.731 76 G HA2 0.393 4.353 3.960 -0.000 0.000 0.309 76 G HA3 0.393 4.353 3.960 -0.000 0.000 0.309 76 G C -0.735 173.983 174.900 -0.303 0.000 1.273 76 G CA -0.056 44.907 45.100 -0.229 0.000 0.798 76 G HN 0.559 nan 8.290 nan 0.000 0.509 77 F N -0.372 119.583 119.950 0.009 0.000 2.335 77 F HA 0.278 4.805 4.527 -0.000 0.000 0.296 77 F C 2.396 178.208 175.800 0.021 0.000 1.091 77 F CA 0.672 58.706 58.000 0.058 0.000 1.399 77 F CB 0.157 39.191 39.000 0.057 0.000 1.067 77 F HN 0.014 nan 8.300 nan 0.000 0.520 78 L N -0.354 120.938 121.223 0.115 0.000 2.558 78 L HA 0.083 4.422 4.340 -0.000 0.000 0.225 78 L C 1.046 177.865 176.870 -0.084 0.000 1.128 78 L CA 0.217 55.058 54.840 0.001 0.000 0.868 78 L CB -0.574 41.483 42.059 -0.002 0.000 1.006 78 L HN 0.077 nan 8.230 nan 0.000 0.454 79 T N -2.512 111.992 114.554 -0.084 0.000 2.928 79 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 79 T C 0.878 175.432 174.700 -0.243 0.000 1.008 79 T CA -0.358 61.658 62.100 -0.140 0.000 1.057 79 T CB 1.844 70.661 68.868 -0.085 0.000 1.018 79 T HN 0.095 nan 8.240 nan 0.000 0.493 80 S N 1.592 117.092 115.700 -0.334 0.000 2.604 80 S HA 0.331 4.801 4.470 -0.000 0.000 0.235 80 S C -0.813 173.396 174.600 -0.651 0.000 1.043 80 S CA -0.290 57.607 58.200 -0.506 0.000 0.997 80 S CB 0.069 62.947 63.200 -0.537 0.000 0.956 80 S HN 0.771 nan 8.310 nan 0.000 0.535 81 Y N 0.547 120.611 120.300 -0.394 0.000 2.609 81 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 81 Y C 0.045 175.835 175.900 -0.184 0.000 1.129 81 Y CA -1.079 56.817 58.100 -0.340 0.000 1.040 81 Y CB 1.106 39.187 38.460 -0.632 0.000 1.310 81 Y HN -0.221 nan 8.280 nan 0.000 0.460 82 T N 1.798 116.465 114.554 0.189 0.000 2.918 82 T HA 0.195 4.545 4.350 -0.000 0.000 0.283 82 T C 0.984 175.906 174.700 0.370 0.000 1.001 82 T CA -0.543 61.685 62.100 0.214 0.000 1.041 82 T CB 0.794 69.751 68.868 0.147 0.000 1.028 82 T HN 0.569 nan 8.240 nan 0.000 0.511 83 L N 1.601 123.018 121.223 0.324 0.000 2.551 83 L HA -0.092 4.248 4.340 -0.000 0.000 0.230 83 L C 1.266 178.347 176.870 0.353 0.000 1.163 83 L CA 1.460 56.508 54.840 0.347 0.000 0.826 83 L CB -0.438 41.792 42.059 0.284 0.000 0.943 83 L HN 0.727 nan 8.230 nan 0.000 0.452 84 D N -3.483 117.079 120.400 0.270 0.000 2.431 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 84 D C 1.128 177.563 176.300 0.225 0.000 1.130 84 D CA -0.029 54.106 54.000 0.225 0.000 0.834 84 D CB 0.040 40.923 40.800 0.139 0.000 0.985 84 D HN 0.231 nan 8.370 nan 0.000 0.504 85 E N 0.601 120.973 120.200 0.287 0.000 2.474 85 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 85 E C 1.495 178.253 176.600 0.263 0.000 1.039 85 E CA -0.024 56.554 56.400 0.297 0.000 0.881 85 E CB 0.197 30.145 29.700 0.413 0.000 0.970 85 E HN 0.367 nan 8.360 nan 0.000 0.486 86 I N 1.942 122.664 120.570 0.252 0.000 2.227 86 I HA -0.361 3.809 4.170 -0.000 0.000 0.250 86 I C 2.140 178.361 176.117 0.172 0.000 1.087 86 I CA 1.619 63.018 61.300 0.166 0.000 1.352 86 I CB -0.589 37.398 38.000 -0.023 0.000 1.043 86 I HN -0.039 nan 8.210 nan 0.000 0.425 87 D N 0.867 121.351 120.400 0.140 0.000 2.092 87 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 87 D C 2.422 178.783 176.300 0.101 0.000 0.994 87 D CA 1.365 55.429 54.000 0.106 0.000 0.828 87 D CB -0.114 40.744 40.800 0.097 0.000 0.963 87 D HN 0.396 nan 8.370 nan 0.000 0.450 88 R N -0.410 120.172 120.500 0.138 0.000 2.096 88 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 88 R C 2.437 178.803 176.300 0.111 0.000 1.127 88 R CA 0.805 56.998 56.100 0.156 0.000 0.968 88 R CB -0.809 29.656 30.300 0.275 0.000 0.861 88 R HN 0.245 nan 8.270 nan 0.000 0.440 89 F N 2.284 122.107 119.950 -0.212 0.000 2.075 89 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 89 F C 2.013 177.770 175.800 -0.072 0.000 1.113 89 F CA 1.386 59.154 58.000 -0.386 0.000 1.218 89 F CB -0.342 38.293 39.000 -0.608 0.000 0.984 89 F HN -0.157 nan 8.300 nan 0.000 0.472 90 L N 0.249 121.391 121.223 -0.135 0.000 2.083 90 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 90 L C 2.505 179.310 176.870 -0.108 0.000 1.083 90 L CA 1.327 56.071 54.840 -0.160 0.000 0.752 90 L CB -0.817 41.250 42.059 0.013 0.000 0.899 90 L HN 0.201 nan 8.230 nan 0.000 0.433 91 E N 0.121 120.281 120.200 -0.066 0.000 2.038 91 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 91 E C 1.673 178.201 176.600 -0.121 0.000 1.000 91 E CA 1.622 57.988 56.400 -0.058 0.000 0.803 91 E CB -0.213 29.474 29.700 -0.022 0.000 0.750 91 E HN 0.463 nan 8.360 nan 0.000 0.448 92 D N 0.427 120.710 120.400 -0.196 0.000 2.183 92 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 92 D C 1.841 177.821 176.300 -0.533 0.000 0.969 92 D CA 0.176 53.944 54.000 -0.387 0.000 0.842 92 D CB -0.109 40.445 40.800 -0.410 0.000 0.957 92 D HN -0.006 nan 8.370 nan 0.000 0.484 93 L N 0.826 121.837 121.223 -0.352 0.000 2.127 93 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 93 L C 2.063 178.978 176.870 0.076 0.000 1.089 93 L CA 1.553 56.328 54.840 -0.109 0.000 0.757 93 L CB -0.312 41.548 42.059 -0.333 0.000 0.899 93 L HN -0.098 nan 8.230 nan 0.000 0.434 94 R N -0.148 120.370 120.500 0.030 0.000 2.081 94 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 94 R C 1.164 177.522 176.300 0.096 0.000 1.131 94 R CA 1.624 57.777 56.100 0.087 0.000 0.960 94 R CB -0.244 30.073 30.300 0.029 0.000 0.856 94 R HN 0.602 nan 8.270 nan 0.000 0.436 95 N N -0.876 117.850 118.700 0.043 0.000 2.214 95 N HA -0.082 4.657 4.740 -0.000 0.000 0.214 95 N C -0.372 175.235 175.510 0.161 0.000 1.132 95 N CA -0.114 52.977 53.050 0.068 0.000 0.856 95 N CB 0.311 38.803 38.487 0.008 0.000 1.020 95 N HN 0.299 nan 8.380 nan 0.000 0.509 96 W N 2.258 123.535 121.300 -0.039 0.000 6.719 96 W HA -0.242 4.418 4.660 -0.000 0.000 0.406 96 W C -0.772 175.691 176.519 -0.094 0.000 1.551 96 W CA 0.077 57.450 57.345 0.047 0.000 1.103 96 W CB -1.544 27.997 29.460 0.136 0.000 2.735 96 W HN 0.111 nan 8.180 nan 0.000 1.586 97 N N 2.310 120.748 118.700 -0.436 0.000 2.895 97 N HA 0.303 5.043 4.740 -0.000 0.000 0.277 97 N C -1.178 173.873 175.510 -0.765 0.000 1.185 97 N CA 0.653 53.436 53.050 -0.444 0.000 1.106 97 N CB -0.685 37.602 38.487 -0.333 0.000 1.422 97 N HN 0.102 nan 8.380 nan 0.000 0.521 98 F N 0.349 120.131 119.950 -0.281 0.000 2.591 98 F HA 0.461 4.988 4.527 -0.000 0.000 0.309 98 F C 0.572 176.256 175.800 -0.194 0.000 1.098 98 F CA -1.222 56.579 58.000 -0.332 0.000 0.937 98 F CB 1.687 40.269 39.000 -0.697 0.000 1.250 98 F HN -0.144 nan 8.300 nan 0.000 0.447 99 R N 1.692 122.244 120.500 0.087 0.000 2.349 99 R HA 0.321 4.661 4.340 -0.000 0.000 0.299 99 R C -0.855 175.460 176.300 0.026 0.000 1.027 99 R CA -0.593 55.541 56.100 0.058 0.000 0.958 99 R CB 1.448 31.779 30.300 0.052 0.000 1.047 99 R HN 0.690 nan 8.270 nan 0.000 0.468 100 E N 1.791 122.018 120.200 0.046 0.000 2.134 100 E HA 0.116 4.466 4.350 -0.000 0.000 0.278 100 E C -0.893 175.723 176.600 0.026 0.000 0.959 100 E CA -0.266 56.157 56.400 0.037 0.000 0.783 100 E CB 1.585 31.358 29.700 0.123 0.000 1.095 100 E HN 0.347 nan 8.360 nan 0.000 0.399 101 E N 1.817 122.010 120.200 -0.013 0.000 2.166 101 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 101 E C -1.045 175.556 176.600 0.002 0.000 0.941 101 E CA -0.475 55.910 56.400 -0.025 0.000 0.784 101 E CB 1.578 31.230 29.700 -0.081 0.000 1.115 101 E HN 0.279 nan 8.360 nan 0.000 0.399 102 T N 4.312 118.876 114.554 0.016 0.000 2.806 102 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 102 T C -0.360 174.313 174.700 -0.046 0.000 0.966 102 T CA -0.568 61.570 62.100 0.063 0.000 1.060 102 T CB 0.419 69.331 68.868 0.073 0.000 0.927 102 T HN 0.173 nan 8.240 nan 0.000 0.485 103 R N 3.537 124.008 120.500 -0.049 0.000 2.468 103 R HA 0.211 4.551 4.340 -0.000 0.000 0.302 103 R C -0.340 175.837 176.300 -0.204 0.000 1.041 103 R CA -0.571 55.353 56.100 -0.293 0.000 0.899 103 R CB 1.170 31.279 30.300 -0.319 0.000 1.167 103 R HN 0.723 nan 8.270 nan 0.000 0.483 104 W N 2.889 124.140 121.300 -0.081 0.000 2.303 104 W HA 0.445 5.105 4.660 -0.000 0.000 0.334 104 W C -0.673 175.768 176.519 -0.131 0.000 1.197 104 W CA -0.839 56.496 57.345 -0.017 0.000 1.262 104 W CB 0.025 29.509 29.460 0.041 0.000 1.153 104 W HN 0.192 nan 8.180 nan 0.000 0.596 105 F N 1.918 122.106 119.950 0.397 0.000 2.368 105 F HA 0.383 4.910 4.527 -0.000 0.000 0.315 105 F C 1.058 177.086 175.800 0.381 0.000 1.145 105 F CA -0.922 57.246 58.000 0.280 0.000 1.095 105 F CB 0.691 39.797 39.000 0.178 0.000 1.286 105 F HN 0.144 nan 8.300 nan 0.000 0.530 106 I N -0.515 120.334 120.570 0.466 0.000 2.577 106 I HA 0.513 4.682 4.170 -0.000 0.000 0.305 106 I C -0.814 175.454 176.117 0.252 0.000 0.986 106 I CA -0.928 60.574 61.300 0.336 0.000 1.189 106 I CB 1.575 39.736 38.000 0.269 0.000 1.355 106 I HN 0.506 nan 8.210 nan 0.000 0.476 107 Q N 4.088 123.993 119.800 0.174 0.000 2.274 107 Q HA 0.672 5.012 4.340 -0.000 0.000 0.260 107 Q C -1.565 174.500 176.000 0.107 0.000 0.974 107 Q CA -0.838 55.039 55.803 0.122 0.000 0.876 107 Q CB 2.192 30.981 28.738 0.086 0.000 1.297 107 Q HN 0.737 nan 8.270 nan 0.000 0.446 108 I N 2.533 123.169 120.570 0.110 0.000 2.468 108 I HA 0.279 4.448 4.170 -0.000 0.000 0.285 108 I C -0.761 175.421 176.117 0.107 0.000 1.039 108 I CA -0.395 60.971 61.300 0.110 0.000 1.074 108 I CB 2.076 40.153 38.000 0.128 0.000 1.228 108 I HN 0.564 nan 8.210 nan 0.000 0.436 109 E N 4.963 125.207 120.200 0.074 0.000 2.156 109 E HA 0.708 5.058 4.350 -0.000 0.000 0.279 109 E C -0.689 175.950 176.600 0.064 0.000 0.965 109 E CA -0.238 56.198 56.400 0.060 0.000 0.789 109 E CB 1.220 30.942 29.700 0.036 0.000 1.098 109 E HN 0.696 nan 8.360 nan 0.000 0.397 110 S N 1.878 117.622 115.700 0.074 0.000 2.727 110 S HA 0.118 4.588 4.470 -0.000 0.000 0.278 110 S C 0.881 175.515 174.600 0.058 0.000 1.186 110 S CA -0.350 57.889 58.200 0.065 0.000 0.836 110 S CB 0.844 64.089 63.200 0.076 0.000 1.186 110 S HN 0.647 nan 8.310 nan 0.000 0.499 111 E N 0.500 120.729 120.200 0.049 0.000 2.118 111 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 111 E C 1.585 178.217 176.600 0.052 0.000 0.992 111 E CA 1.342 57.767 56.400 0.041 0.000 0.804 111 E CB -0.779 28.941 29.700 0.034 0.000 0.741 111 E HN 0.613 nan 8.360 nan 0.000 0.458 112 L N 0.527 121.799 121.223 0.081 0.000 2.456 112 L HA 0.076 4.416 4.340 -0.000 0.000 0.224 112 L C 1.353 178.296 176.870 0.121 0.000 1.148 112 L CA 0.707 55.620 54.840 0.121 0.000 0.825 112 L CB -0.347 41.817 42.059 0.175 0.000 0.937 112 L HN 0.502 nan 8.230 nan 0.000 0.450 113 G N -0.725 108.122 108.800 0.077 0.000 2.295 113 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.195 113 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.195 113 G C -1.077 173.805 174.900 -0.030 0.000 1.269 113 G CA -0.747 44.342 45.100 -0.018 0.000 1.170 113 G HN 0.037 nan 8.290 nan 0.000 0.511 114 N N 1.093 119.692 118.700 -0.168 0.000 2.483 114 N HA 0.571 5.311 4.740 -0.000 0.000 0.267 114 N C -1.218 174.134 175.510 -0.264 0.000 0.998 114 N CA -0.236 52.741 53.050 -0.121 0.000 0.918 114 N CB 1.337 39.774 38.487 -0.084 0.000 1.215 114 N HN 0.540 nan 8.380 nan 0.000 0.500 115 H N 0.552 119.624 119.070 0.004 0.000 2.616 115 H HA 0.582 5.137 4.556 -0.000 0.000 0.353 115 H C -0.318 175.015 175.328 0.009 0.000 1.170 115 H CA -0.435 55.614 56.048 0.002 0.000 1.212 115 H CB 1.887 31.658 29.762 0.014 0.000 1.653 115 H HN 0.253 nan 8.280 nan 0.000 0.537 116 L N 1.305 122.591 121.223 0.105 0.000 2.346 116 L HA 0.767 5.106 4.340 -0.000 0.000 0.276 116 L C -0.515 176.458 176.870 0.172 0.000 1.006 116 L CA -0.809 54.078 54.840 0.079 0.000 0.817 116 L CB 1.787 43.755 42.059 -0.153 0.000 1.272 116 L HN 0.678 nan 8.230 nan 0.000 0.421 117 A N 1.778 124.771 122.820 0.287 0.000 2.414 117 A HA 0.612 4.932 4.320 -0.000 0.000 0.306 117 A C -0.135 177.688 177.584 0.399 0.000 1.054 117 A CA -0.390 51.830 52.037 0.305 0.000 0.724 117 A CB 1.604 20.707 19.000 0.171 0.000 1.267 117 A HN 0.636 nan 8.150 nan 0.000 0.418 118 L N 1.190 122.575 121.223 0.270 0.000 2.162 118 L HA 0.108 4.447 4.340 -0.000 0.000 0.205 118 L C 1.436 178.251 176.870 -0.093 0.000 1.086 118 L CA 1.868 56.659 54.840 -0.082 0.000 0.778 118 L CB -0.525 41.418 42.059 -0.195 0.000 0.928 118 L HN 0.790 nan 8.230 nan 0.000 0.446 119 N N -0.647 118.047 118.700 -0.010 0.000 2.418 119 N HA 0.093 4.833 4.740 -0.000 0.000 0.199 119 N C -0.546 174.967 175.510 0.005 0.000 1.044 119 N CA 1.056 54.090 53.050 -0.027 0.000 0.943 119 N CB 0.200 38.685 38.487 -0.004 0.000 1.154 119 N HN 0.451 nan 8.380 nan 0.000 0.467 120 D N -1.729 118.696 120.400 0.042 0.000 2.694 120 D HA 0.268 4.907 4.640 -0.000 0.000 0.260 120 D C -1.324 175.011 176.300 0.059 0.000 1.250 120 D CA -0.697 53.334 54.000 0.052 0.000 0.763 120 D CB 1.614 42.444 40.800 0.051 0.000 1.311 120 D HN -0.065 nan 8.370 nan 0.000 0.420 121 V N -0.404 119.543 119.914 0.055 0.000 2.555 121 V HA 0.783 4.902 4.120 -0.000 0.000 0.302 121 V C -1.038 175.078 176.094 0.037 0.000 1.038 121 V CA 0.074 62.397 62.300 0.037 0.000 0.887 121 V CB 1.763 33.607 31.823 0.035 0.000 0.991 121 V HN 0.793 nan 8.190 nan 0.000 0.434 122 T N 7.676 122.248 114.554 0.030 0.000 2.841 122 T HA 0.617 4.966 4.350 -0.000 0.000 0.283 122 T C -0.749 173.961 174.700 0.017 0.000 1.000 122 T CA -0.284 61.843 62.100 0.046 0.000 0.977 122 T CB 1.326 70.246 68.868 0.088 0.000 0.979 122 T HN 0.572 nan 8.240 nan 0.000 0.446 123 L N 3.901 125.134 121.223 0.017 0.000 2.325 123 L HA 0.605 4.944 4.340 -0.000 0.000 0.281 123 L C -0.114 176.764 176.870 0.014 0.000 1.004 123 L CA -0.559 54.286 54.840 0.008 0.000 0.823 123 L CB 1.156 43.218 42.059 0.005 0.000 1.236 123 L HN 0.757 nan 8.230 nan 0.000 0.415 124 E N 2.732 122.938 120.200 0.011 0.000 2.352 124 E HA 0.463 4.813 4.350 -0.000 0.000 0.280 124 E C -1.117 175.483 176.600 -0.001 0.000 0.930 124 E CA -1.308 55.098 56.400 0.010 0.000 0.765 124 E CB 1.440 31.162 29.700 0.035 0.000 1.219 124 E HN 0.517 nan 8.360 nan 0.000 0.434 125 R N 1.566 122.061 120.500 -0.009 0.000 2.861 125 R HA 0.143 4.483 4.340 -0.000 0.000 0.268 125 R C -0.501 175.792 176.300 -0.012 0.000 1.027 125 R CA -0.208 55.885 56.100 -0.012 0.000 1.163 125 R CB 0.094 30.379 30.300 -0.026 0.000 1.060 125 R HN 0.450 nan 8.270 nan 0.000 0.483 126 D N 1.080 121.474 120.400 -0.010 0.000 2.382 126 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 126 D C 1.434 177.727 176.300 -0.013 0.000 1.146 126 D CA -0.080 53.914 54.000 -0.010 0.000 0.897 126 D CB 0.721 41.518 40.800 -0.006 0.000 1.197 126 D HN 0.492 nan 8.370 nan 0.000 0.432 127 L N 1.129 122.344 121.223 -0.012 0.000 2.043 127 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 127 L C 2.295 179.158 176.870 -0.012 0.000 1.075 127 L CA 1.569 56.402 54.840 -0.012 0.000 0.752 127 L CB -0.513 41.539 42.059 -0.011 0.000 0.891 127 L HN 0.388 nan 8.230 nan 0.000 0.432 128 S N -0.657 115.038 115.700 -0.008 0.000 2.671 128 S HA 0.149 4.619 4.470 -0.000 0.000 0.220 128 S C 0.848 175.446 174.600 -0.004 0.000 0.951 128 S CA -0.146 58.051 58.200 -0.006 0.000 0.932 128 S CB -0.442 62.756 63.200 -0.002 0.000 0.777 128 S HN 0.261 nan 8.310 nan 0.000 0.508 129 G N 0.812 109.607 108.800 -0.008 0.000 2.504 129 G HA2 0.470 4.430 3.960 -0.000 0.000 0.288 129 G HA3 0.470 4.430 3.960 -0.000 0.000 0.288 129 G C -0.512 174.379 174.900 -0.016 0.000 1.182 129 G CA -0.879 44.218 45.100 -0.007 0.000 0.894 129 G HN 0.389 nan 8.290 nan 0.000 0.521 130 K N -0.286 120.110 120.400 -0.007 0.000 2.102 130 K HA 0.307 4.627 4.320 -0.000 0.000 0.244 130 K C 0.759 177.308 176.600 -0.086 0.000 1.021 130 K CA -0.324 55.953 56.287 -0.017 0.000 0.913 130 K CB 0.851 33.376 32.500 0.041 0.000 1.062 130 K HN 0.372 nan 8.250 nan 0.000 0.485 131 M N 1.464 120.940 119.600 -0.206 0.000 2.232 131 M HA 0.077 4.557 4.480 -0.000 0.000 0.321 131 M C -0.375 175.678 176.300 -0.412 0.000 1.101 131 M CA -0.236 54.774 55.300 -0.483 0.000 1.181 131 M CB 0.716 32.727 32.600 -0.983 0.000 1.432 131 M HN 0.268 nan 8.290 nan 0.000 0.457 132 V N -0.309 119.415 119.914 -0.318 0.000 2.769 132 V HA 0.467 4.586 4.120 -0.000 0.000 0.312 132 V C -0.526 175.707 176.094 0.232 0.000 1.061 132 V CA -1.127 61.199 62.300 0.044 0.000 0.931 132 V CB 1.608 33.468 31.823 0.062 0.000 1.010 132 V HN 0.878 nan 8.190 nan 0.000 0.433 133 E N 3.031 123.507 120.200 0.459 0.000 2.290 133 E HA 0.509 4.859 4.350 -0.000 0.000 0.277 133 E C -1.199 175.624 176.600 0.372 0.000 1.035 133 E CA -0.347 56.361 56.400 0.513 0.000 0.873 133 E CB 0.856 30.814 29.700 0.429 0.000 1.029 133 E HN 0.711 nan 8.360 nan 0.000 0.419 134 I N 4.042 124.841 120.570 0.382 0.000 2.466 134 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 134 I C -0.302 175.898 176.117 0.138 0.000 1.026 134 I CA -0.675 60.775 61.300 0.249 0.000 1.078 134 I CB 1.933 40.076 38.000 0.239 0.000 1.249 134 I HN 0.602 nan 8.210 nan 0.000 0.429 135 E N 5.857 125.966 120.200 -0.153 0.000 2.151 135 E HA 0.516 4.865 4.350 -0.000 0.000 0.275 135 E C -1.520 174.905 176.600 -0.292 0.000 0.936 135 E CA -0.613 55.409 56.400 -0.631 0.000 0.777 135 E CB 1.786 30.904 29.700 -0.971 0.000 1.108 135 E HN 0.334 nan 8.360 nan 0.000 0.401 136 V N 4.964 124.740 119.914 -0.230 0.000 2.357 136 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 136 V C -0.236 175.793 176.094 -0.109 0.000 1.018 136 V CA -0.634 61.629 62.300 -0.061 0.000 0.841 136 V CB 1.403 33.314 31.823 0.147 0.000 0.991 136 V HN 0.676 nan 8.190 nan 0.000 0.437 137 E N 4.408 124.555 120.200 -0.088 0.000 2.155 137 E HA 0.522 4.872 4.350 -0.000 0.000 0.264 137 E C -1.687 174.889 176.600 -0.040 0.000 0.886 137 E CA -0.475 55.882 56.400 -0.071 0.000 0.752 137 E CB 2.069 31.717 29.700 -0.087 0.000 1.133 137 E HN 0.478 nan 8.360 nan 0.000 0.414 138 V N 4.626 124.542 119.914 0.003 0.000 2.350 138 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 138 V C 0.224 176.297 176.094 -0.035 0.000 1.028 138 V CA -0.508 61.808 62.300 0.027 0.000 0.860 138 V CB 0.877 32.765 31.823 0.108 0.000 0.990 138 V HN 0.963 nan 8.190 nan 0.000 0.453 139 E N 5.481 125.532 120.200 -0.248 0.000 2.149 139 E HA -0.290 4.060 4.350 -0.000 0.000 0.191 139 E C 0.658 176.914 176.600 -0.574 0.000 1.384 139 E CA 1.164 57.218 56.400 -0.577 0.000 0.698 139 E CB -1.386 27.784 29.700 -0.883 0.000 1.086 139 E HN 0.983 nan 8.360 nan 0.000 0.338 140 H N -2.693 116.280 119.070 -0.160 0.000 3.641 140 H HA -0.215 4.340 4.556 -0.000 0.000 0.193 140 H C 0.245 175.445 175.328 -0.214 0.000 1.013 140 H CA 1.364 57.300 56.048 -0.186 0.000 1.212 140 H CB -1.873 27.751 29.762 -0.230 0.000 1.089 140 H HN 0.585 nan 8.280 nan 0.000 0.339 141 H N 1.556 120.604 119.070 -0.036 0.000 2.679 141 H HA 0.253 4.809 4.556 -0.000 0.000 0.369 141 H C 1.131 176.456 175.328 -0.004 0.000 1.178 141 H CA 0.633 56.673 56.048 -0.012 0.000 1.419 141 H CB 0.925 30.678 29.762 -0.015 0.000 1.458 141 H HN 0.399 nan 8.280 nan 0.000 0.605 142 S N 1.213 116.999 115.700 0.143 0.000 2.572 142 S HA 0.022 4.492 4.470 -0.000 0.000 0.267 142 S C 0.409 175.047 174.600 0.063 0.000 1.361 142 S CA -0.696 57.563 58.200 0.097 0.000 1.009 142 S CB 0.481 63.740 63.200 0.098 0.000 0.888 142 S HN 0.509 nan 8.310 nan 0.000 0.553 143 S N 1.252 116.965 115.700 0.021 0.000 2.601 143 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 143 S C 0.025 174.534 174.600 -0.152 0.000 1.305 143 S CA -0.504 57.610 58.200 -0.143 0.000 1.022 143 S CB 0.229 63.205 63.200 -0.374 0.000 0.940 143 S HN 0.662 nan 8.310 nan 0.000 0.525 144 M N 2.058 121.516 119.600 -0.235 0.000 2.300 144 M HA 0.404 4.884 4.480 -0.000 0.000 0.348 144 M C -1.436 174.517 176.300 -0.577 0.000 1.151 144 M CA -0.151 54.988 55.300 -0.270 0.000 1.046 144 M CB 1.217 33.744 32.600 -0.122 0.000 1.647 144 M HN 0.603 nan 8.290 nan 0.000 0.451 145 W N 2.699 123.638 121.300 -0.600 0.000 2.632 145 W HA 0.624 5.284 4.660 -0.001 0.000 0.328 145 W C -1.410 174.600 176.519 -0.849 0.000 1.044 145 W CA -0.185 56.869 57.345 -0.485 0.000 1.225 145 W CB 1.212 30.537 29.460 -0.226 0.000 1.396 145 W HN 0.362 nan 8.180 nan 0.000 0.499 146 F N 2.553 122.697 119.950 0.323 0.000 2.563 146 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 146 F C -0.837 175.191 175.800 0.380 0.000 1.076 146 F CA -1.324 56.851 58.000 0.291 0.000 0.921 146 F CB 1.254 40.352 39.000 0.164 0.000 1.209 146 F HN 0.021 nan 8.300 nan 0.000 0.462 147 F N 2.460 122.625 119.950 0.358 0.000 2.388 147 F HA 0.819 5.345 4.527 -0.000 0.000 0.358 147 F C -0.345 175.562 175.800 0.178 0.000 1.122 147 F CA -0.835 57.312 58.000 0.246 0.000 1.056 147 F CB 0.437 39.576 39.000 0.231 0.000 1.155 147 F HN 0.657 nan 8.300 nan 0.000 0.461 148 A N 4.514 127.220 122.820 -0.191 0.000 2.564 148 A HA 0.407 4.727 4.320 -0.000 0.000 0.291 148 A C -0.123 177.346 177.584 -0.192 0.000 1.102 148 A CA -0.635 51.316 52.037 -0.144 0.000 0.660 148 A CB 0.670 19.669 19.000 -0.001 0.000 1.283 148 A HN 0.460 nan 8.150 nan 0.000 0.430 149 D N -0.245 120.073 120.400 -0.137 0.000 2.224 149 D HA 0.362 5.002 4.640 -0.000 0.000 0.205 149 D C 0.994 177.262 176.300 -0.054 0.000 0.965 149 D CA 2.368 56.311 54.000 -0.096 0.000 0.852 149 D CB 0.339 41.101 40.800 -0.063 0.000 0.947 149 D HN 1.136 nan 8.370 nan 0.000 0.494 150 G N -1.781 106.988 108.800 -0.052 0.000 2.323 150 G HA2 0.399 4.359 3.960 -0.000 0.000 0.291 150 G HA3 0.399 4.359 3.960 -0.000 0.000 0.291 150 G C -1.885 172.973 174.900 -0.070 0.000 1.278 150 G CA -0.509 44.572 45.100 -0.032 0.000 0.860 150 G HN -0.038 nan 8.290 nan 0.000 0.504 151 V N -0.724 119.153 119.914 -0.061 0.000 2.971 151 V HA 0.719 4.839 4.120 -0.000 0.000 0.309 151 V C -0.465 175.593 176.094 -0.060 0.000 1.130 151 V CA -0.767 61.468 62.300 -0.110 0.000 0.964 151 V CB 1.894 33.646 31.823 -0.118 0.000 1.029 151 V HN 0.867 nan 8.190 nan 0.000 0.427 152 V N 4.379 124.242 119.914 -0.086 0.000 2.495 152 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 152 V C -0.398 175.672 176.094 -0.040 0.000 1.031 152 V CA -0.444 61.834 62.300 -0.037 0.000 0.871 152 V CB 1.803 33.593 31.823 -0.054 0.000 0.988 152 V HN 0.679 nan 8.190 nan 0.000 0.432 153 I N 3.426 123.995 120.570 -0.002 0.000 2.362 153 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 153 I C 0.064 176.199 176.117 0.030 0.000 0.994 153 I CA 0.077 61.384 61.300 0.011 0.000 1.158 153 I CB 1.821 39.838 38.000 0.027 0.000 1.315 153 I HN 0.636 nan 8.210 nan 0.000 0.451 154 S N 3.934 119.648 115.700 0.023 0.000 2.526 154 S HA 0.593 5.063 4.470 -0.000 0.000 0.293 154 S C -0.061 174.553 174.600 0.024 0.000 1.092 154 S CA -0.572 57.637 58.200 0.014 0.000 0.980 154 S CB 1.467 64.656 63.200 -0.018 0.000 1.048 154 S HN 0.726 nan 8.310 nan 0.000 0.483 155 T N 2.119 116.666 114.554 -0.012 0.000 2.732 155 T HA 0.413 4.763 4.350 -0.000 0.000 0.287 155 T C -1.980 172.626 174.700 -0.157 0.000 0.993 155 T CA -1.242 60.800 62.100 -0.096 0.000 0.966 155 T CB -0.045 68.645 68.868 -0.296 0.000 1.047 155 T HN 0.369 nan 8.240 nan 0.000 0.527 156 P HA -0.014 nan 4.420 nan 0.000 0.218 156 P C 1.553 178.711 177.300 -0.238 0.000 1.149 156 P CA 1.001 63.978 63.100 -0.204 0.000 0.817 156 P CB -0.317 31.250 31.700 -0.222 0.000 0.785 157 T N -0.850 113.526 114.554 -0.297 0.000 2.737 157 T HA -0.066 4.283 4.350 -0.000 0.000 0.265 157 T C 1.960 176.544 174.700 -0.193 0.000 1.038 157 T CA 1.779 63.726 62.100 -0.255 0.000 1.144 157 T CB -1.203 67.496 68.868 -0.281 0.000 0.866 157 T HN 0.186 nan 8.240 nan 0.000 0.434 158 G N 1.143 109.850 108.800 -0.155 0.000 2.776 158 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.209 158 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.209 158 G C 1.709 176.556 174.900 -0.089 0.000 1.145 158 G CA 0.934 45.980 45.100 -0.090 0.000 0.791 158 G HN 0.599 nan 8.290 nan 0.000 0.530 159 S N 0.655 116.279 115.700 -0.128 0.000 2.423 159 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 159 S C 2.185 176.706 174.600 -0.131 0.000 1.014 159 S CA 1.751 59.882 58.200 -0.115 0.000 0.965 159 S CB -0.600 62.533 63.200 -0.112 0.000 0.785 159 S HN 0.369 nan 8.310 nan 0.000 0.495 160 T N -1.522 112.917 114.554 -0.192 0.000 3.129 160 T HA 0.655 5.005 4.350 -0.000 0.000 0.251 160 T C 1.038 175.710 174.700 -0.047 0.000 1.117 160 T CA 0.237 62.222 62.100 -0.192 0.000 1.034 160 T CB 0.026 68.610 68.868 -0.474 0.000 0.968 160 T HN 0.552 nan 8.240 nan 0.000 0.526 161 A N 0.887 123.698 122.820 -0.016 0.000 3.750 161 A HA 0.510 4.830 4.320 -0.000 0.000 0.188 161 A C 1.536 179.188 177.584 0.113 0.000 1.870 161 A CA -0.211 51.861 52.037 0.059 0.000 1.748 161 A CB -1.126 17.910 19.000 0.060 0.000 1.266 161 A HN 0.203 nan 8.150 nan 0.000 0.382 162 Y N 1.497 121.782 120.300 -0.023 0.000 2.181 162 Y HA -0.135 4.415 4.550 -0.001 0.000 0.288 162 Y C 2.791 178.673 175.900 -0.030 0.000 1.146 162 Y CA 1.689 59.775 58.100 -0.023 0.000 1.164 162 Y CB -0.782 37.664 38.460 -0.023 0.000 0.982 162 Y HN 0.356 nan 8.280 nan 0.000 0.515 163 S N 0.241 115.879 115.700 -0.104 0.000 2.402 163 S HA -0.210 4.259 4.470 -0.000 0.000 0.233 163 S C 1.971 176.482 174.600 -0.148 0.000 1.030 163 S CA 1.420 59.507 58.200 -0.188 0.000 1.003 163 S CB -0.724 62.409 63.200 -0.113 0.000 0.813 163 S HN 0.424 nan 8.310 nan 0.000 0.477 164 L N 1.963 123.136 121.223 -0.083 0.000 2.141 164 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 164 L C 2.123 178.965 176.870 -0.047 0.000 1.094 164 L CA 1.460 56.263 54.840 -0.062 0.000 0.763 164 L CB -0.803 41.230 42.059 -0.044 0.000 0.908 164 L HN 0.190 nan 8.230 nan 0.000 0.437 165 S N 0.175 115.853 115.700 -0.036 0.000 2.399 165 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 165 S C 1.697 176.252 174.600 -0.075 0.000 1.022 165 S CA 1.575 59.768 58.200 -0.012 0.000 0.983 165 S CB -0.614 62.641 63.200 0.092 0.000 0.803 165 S HN 0.693 nan 8.310 nan 0.000 0.480 166 I N -1.873 118.587 120.570 -0.184 0.000 3.861 166 I HA 0.549 4.719 4.170 -0.000 0.000 0.329 166 I C 1.228 177.276 176.117 -0.114 0.000 1.321 166 I CA 0.241 61.433 61.300 -0.179 0.000 1.126 166 I CB -0.294 37.516 38.000 -0.317 0.000 1.018 166 I HN 0.316 nan 8.210 nan 0.000 0.407 167 G N 0.913 109.665 108.800 -0.080 0.000 2.184 167 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 167 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 167 G C 0.564 175.435 174.900 -0.049 0.000 0.995 167 G CA -0.389 44.684 45.100 -0.045 0.000 0.651 167 G HN 0.773 nan 8.290 nan 0.000 0.511 168 G N 0.683 109.436 108.800 -0.077 0.000 2.606 168 G HA2 0.587 4.547 3.960 -0.000 0.000 0.252 168 G HA3 0.587 4.547 3.960 -0.000 0.000 0.252 168 G C -1.343 173.519 174.900 -0.064 0.000 1.206 168 G CA -0.228 44.828 45.100 -0.072 0.000 0.861 168 G HN 0.285 nan 8.290 nan 0.000 0.561 169 P HA 0.216 nan 4.420 nan 0.000 0.274 169 P C -0.224 177.020 177.300 -0.094 0.000 1.246 169 P CA -0.354 62.706 63.100 -0.067 0.000 0.795 169 P CB 1.170 32.842 31.700 -0.047 0.000 1.006 170 I N 1.761 122.250 120.570 -0.134 0.000 2.436 170 I HA 0.156 4.325 4.170 -0.000 0.000 0.289 170 I C 0.596 176.724 176.117 0.019 0.000 1.083 170 I CA 0.027 61.261 61.300 -0.110 0.000 1.372 170 I CB -0.145 37.726 38.000 -0.216 0.000 1.408 170 I HN 0.075 nan 8.210 nan 0.000 0.516 171 I N 6.815 127.399 120.570 0.024 0.000 2.362 171 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 171 I C -0.188 176.005 176.117 0.127 0.000 0.994 171 I CA -0.706 60.630 61.300 0.059 0.000 1.158 171 I CB 0.932 38.920 38.000 -0.020 0.000 1.315 171 I HN 0.283 nan 8.210 nan 0.000 0.451 172 F N 8.502 128.367 119.950 -0.141 0.000 2.563 172 F HA 0.124 4.651 4.527 -0.000 0.000 0.363 172 F C -0.983 174.611 175.800 -0.343 0.000 1.123 172 F CA -1.682 56.139 58.000 -0.298 0.000 1.307 172 F CB 0.092 38.954 39.000 -0.229 0.000 1.115 172 F HN 0.390 nan 8.300 nan 0.000 0.592 173 P HA -0.180 nan 4.420 nan 0.000 0.219 173 P C 0.613 177.782 177.300 -0.219 0.000 1.146 173 P CA 1.456 64.352 63.100 -0.340 0.000 0.808 173 P CB 0.200 31.662 31.700 -0.397 0.000 0.779 174 E N -1.087 119.034 120.200 -0.133 0.000 2.482 174 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 174 E C 0.596 177.207 176.600 0.018 0.000 1.047 174 E CA 0.018 56.392 56.400 -0.043 0.000 0.869 174 E CB -0.819 28.876 29.700 -0.008 0.000 0.836 174 E HN 0.215 nan 8.360 nan 0.000 0.520 175 C N 2.741 122.049 119.300 0.015 0.000 2.653 175 C HA 0.052 4.512 4.460 -0.000 0.000 0.421 175 C C 0.896 175.962 174.990 0.127 0.000 1.334 175 C CA -0.472 58.573 59.018 0.045 0.000 1.885 175 C CB -0.055 27.699 27.740 0.023 0.000 2.645 175 C HN 0.276 nan 8.230 nan 0.000 0.601 176 E N 2.448 122.718 120.200 0.116 0.000 2.261 176 E HA 0.251 4.601 4.350 -0.000 0.000 0.308 176 E C 0.023 176.682 176.600 0.099 0.000 1.400 176 E CA 0.145 56.641 56.400 0.159 0.000 1.542 176 E CB 0.008 29.742 29.700 0.058 0.000 1.369 176 E HN 0.634 nan 8.360 nan 0.000 0.493 177 V N -1.891 118.130 119.914 0.179 0.000 3.114 177 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 177 V C -0.442 175.768 176.094 0.193 0.000 1.168 177 V CA -1.151 61.206 62.300 0.095 0.000 1.015 177 V CB 2.240 34.078 31.823 0.024 0.000 1.050 177 V HN 0.124 nan 8.190 nan 0.000 0.433 178 L N 1.712 123.003 121.223 0.114 0.000 2.330 178 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 178 L C -0.210 176.691 176.870 0.051 0.000 1.013 178 L CA -0.377 54.538 54.840 0.125 0.000 0.816 178 L CB 1.972 44.105 42.059 0.124 0.000 1.287 178 L HN 0.958 nan 8.230 nan 0.000 0.435 179 E N 2.369 122.590 120.200 0.035 0.000 2.210 179 E HA 0.544 4.893 4.350 -0.000 0.000 0.266 179 E C -1.589 175.004 176.600 -0.012 0.000 0.883 179 E CA -0.619 55.781 56.400 -0.001 0.000 0.761 179 E CB 1.875 31.563 29.700 -0.021 0.000 1.156 179 E HN 0.456 nan 8.360 nan 0.000 0.412 180 I N 3.018 123.571 120.570 -0.028 0.000 2.389 180 I HA 0.273 4.442 4.170 -0.000 0.000 0.288 180 I C -0.833 175.219 176.117 -0.109 0.000 0.999 180 I CA -0.490 60.776 61.300 -0.056 0.000 1.129 180 I CB 2.041 40.021 38.000 -0.033 0.000 1.288 180 I HN 0.350 nan 8.210 nan 0.000 0.444 181 S N 7.492 123.101 115.700 -0.152 0.000 2.756 181 S HA 0.426 4.896 4.470 -0.000 0.000 0.303 181 S C -2.604 171.837 174.600 -0.265 0.000 1.135 181 S CA -1.174 56.909 58.200 -0.194 0.000 1.066 181 S CB 1.605 64.701 63.200 -0.173 0.000 1.008 181 S HN 0.342 nan 8.310 nan 0.000 0.482 182 P HA 0.266 nan 4.420 nan 0.000 0.271 182 P C -0.795 176.356 177.300 -0.249 0.000 1.216 182 P CA -0.280 62.569 63.100 -0.419 0.000 0.776 182 P CB 0.501 31.822 31.700 -0.632 0.000 0.881 183 I N 1.636 122.094 120.570 -0.186 0.000 2.331 183 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 183 I C 0.839 176.895 176.117 -0.102 0.000 0.998 183 I CA -0.667 60.549 61.300 -0.140 0.000 1.267 183 I CB 0.704 38.650 38.000 -0.091 0.000 1.386 183 I HN 0.469 nan 8.210 nan 0.000 0.476 184 A N 6.131 128.898 122.820 -0.088 0.000 2.364 184 A HA -0.140 4.179 4.320 -0.000 0.000 0.288 184 A C -2.288 175.248 177.584 -0.079 0.000 1.433 184 A CA -0.223 51.770 52.037 -0.072 0.000 0.757 184 A CB -1.894 17.067 19.000 -0.065 0.000 1.098 184 A HN 0.507 nan 8.150 nan 0.000 0.380 185 P HA 0.281 nan 4.420 nan 0.000 0.279 185 P C 0.128 177.400 177.300 -0.046 0.000 1.252 185 P CA -0.275 62.830 63.100 0.008 0.000 0.811 185 P CB 0.658 32.423 31.700 0.109 0.000 1.035 186 Q N -0.107 119.674 119.800 -0.033 0.000 2.396 186 Q HA 0.275 4.614 4.340 -0.000 0.000 0.221 186 Q C -0.148 175.711 176.000 -0.236 0.000 1.025 186 Q CA -0.286 55.332 55.803 -0.308 0.000 0.946 186 Q CB 0.019 28.506 28.738 -0.418 0.000 1.224 186 Q HN 0.377 nan 8.270 nan 0.000 0.539 187 F N -0.803 118.919 119.950 -0.381 0.000 3.057 187 F HA -0.279 4.248 4.527 -0.000 0.000 0.287 187 F C -0.043 175.692 175.800 -0.108 0.000 0.834 187 F CA 0.326 58.146 58.000 -0.299 0.000 1.147 187 F CB -2.567 36.437 39.000 0.006 0.000 1.245 187 F HN 0.637 nan 8.300 nan 0.000 0.509 188 F N -2.795 117.246 119.950 0.151 0.000 3.069 188 F HA -0.311 4.216 4.527 -0.001 0.000 0.285 188 F C 0.908 176.790 175.800 0.138 0.000 0.827 188 F CA 0.563 58.632 58.000 0.115 0.000 1.108 188 F CB -2.173 36.884 39.000 0.095 0.000 1.252 188 F HN 0.205 nan 8.300 nan 0.000 0.483 189 L N 1.064 122.449 121.223 0.270 0.000 2.930 189 L HA 0.054 4.394 4.340 -0.000 0.000 0.250 189 L C 1.210 178.187 176.870 0.178 0.000 1.320 189 L CA 0.685 55.688 54.840 0.272 0.000 1.163 189 L CB -1.034 41.265 42.059 0.401 0.000 1.542 189 L HN 0.334 nan 8.230 nan 0.000 0.428 190 T N -2.014 112.623 114.554 0.138 0.000 4.309 190 T HA 0.251 4.600 4.350 -0.000 0.000 0.242 190 T C 0.429 175.157 174.700 0.046 0.000 1.142 190 T CA -0.498 61.639 62.100 0.063 0.000 1.042 190 T CB -0.239 68.665 68.868 0.060 0.000 1.366 190 T HN 0.165 nan 8.240 nan 0.000 0.942 191 R N 0.616 121.142 120.500 0.042 0.000 2.725 191 R HA 0.584 4.924 4.340 -0.000 0.000 0.277 191 R C -0.569 175.726 176.300 -0.007 0.000 0.987 191 R CA -0.691 55.426 56.100 0.028 0.000 0.901 191 R CB 2.088 32.424 30.300 0.060 0.000 1.207 191 R HN 0.320 nan 8.270 nan 0.000 0.463 192 S N 0.345 116.032 115.700 -0.021 0.000 2.646 192 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 192 S C -0.100 174.494 174.600 -0.011 0.000 1.222 192 S CA -0.677 57.498 58.200 -0.041 0.000 1.014 192 S CB 1.528 64.697 63.200 -0.052 0.000 0.991 192 S HN 0.255 nan 8.310 nan 0.000 0.533 193 V N 2.285 122.191 119.914 -0.012 0.000 2.495 193 V HA 0.442 4.561 4.120 -0.000 0.000 0.298 193 V C -0.553 175.538 176.094 -0.005 0.000 1.031 193 V CA -0.658 61.647 62.300 0.008 0.000 0.871 193 V CB 1.709 33.554 31.823 0.037 0.000 0.988 193 V HN 0.648 nan 8.190 nan 0.000 0.432 194 V N 6.469 126.376 119.914 -0.011 0.000 2.370 194 V HA 0.570 4.690 4.120 -0.000 0.000 0.283 194 V C -0.100 175.970 176.094 -0.040 0.000 1.023 194 V CA -0.377 61.910 62.300 -0.022 0.000 0.857 194 V CB 1.382 33.189 31.823 -0.028 0.000 0.985 194 V HN 0.809 nan 8.190 nan 0.000 0.443 195 I N 3.012 123.552 120.570 -0.049 0.000 2.957 195 I HA 0.768 4.938 4.170 -0.000 0.000 0.310 195 I C -2.779 173.206 176.117 -0.220 0.000 1.063 195 I CA -3.055 58.171 61.300 -0.124 0.000 1.033 195 I CB 2.304 40.300 38.000 -0.007 0.000 1.230 195 I HN 0.322 nan 8.210 nan 0.000 0.447 196 P HA 0.067 nan 4.420 nan 0.000 0.268 196 P C 0.604 177.748 177.300 -0.259 0.000 1.205 196 P CA -0.167 62.679 63.100 -0.423 0.000 0.771 196 P CB 0.821 32.099 31.700 -0.702 0.000 0.858 197 S N 1.517 117.124 115.700 -0.155 0.000 2.469 197 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 197 S C 1.219 175.701 174.600 -0.196 0.000 0.998 197 S CA 0.943 59.037 58.200 -0.178 0.000 0.957 197 S CB -1.030 61.982 63.200 -0.313 0.000 0.764 197 S HN 0.577 nan 8.310 nan 0.000 0.514 198 N N 0.383 119.012 118.700 -0.118 0.000 2.383 198 N HA 0.053 4.793 4.740 -0.000 0.000 0.192 198 N C -0.652 175.004 175.510 0.244 0.000 1.141 198 N CA -0.143 52.911 53.050 0.007 0.000 0.851 198 N CB -0.533 37.968 38.487 0.022 0.000 0.976 198 N HN 0.287 nan 8.380 nan 0.000 0.465 199 F N 2.325 122.242 119.950 -0.054 0.000 2.385 199 F HA 0.331 4.857 4.527 -0.000 0.000 0.336 199 F C 1.048 176.820 175.800 -0.048 0.000 1.100 199 F CA -1.955 56.024 58.000 -0.034 0.000 1.116 199 F CB 1.254 40.250 39.000 -0.006 0.000 1.166 199 F HN -0.018 nan 8.300 nan 0.000 0.511 200 K N 1.884 122.312 120.400 0.047 0.000 2.090 200 K HA 0.710 5.030 4.320 -0.000 0.000 0.250 200 K C -1.594 175.005 176.600 -0.000 0.000 1.004 200 K CA -0.497 55.789 56.287 -0.001 0.000 0.919 200 K CB 1.458 33.922 32.500 -0.059 0.000 1.045 200 K HN 0.367 nan 8.250 nan 0.000 0.471 201 V N 2.038 121.956 119.914 0.007 0.000 2.577 201 V HA 0.256 4.375 4.120 -0.000 0.000 0.303 201 V C -0.789 175.297 176.094 -0.013 0.000 1.042 201 V CA -1.023 61.280 62.300 0.005 0.000 0.872 201 V CB 1.784 33.627 31.823 0.034 0.000 0.998 201 V HN 0.622 nan 8.190 nan 0.000 0.423 202 V N 5.446 125.340 119.914 -0.034 0.000 2.435 202 V HA 0.576 4.695 4.120 -0.000 0.000 0.290 202 V C -0.276 175.797 176.094 -0.035 0.000 1.030 202 V CA -0.481 61.799 62.300 -0.033 0.000 0.881 202 V CB 1.960 33.757 31.823 -0.044 0.000 0.983 202 V HN 0.634 nan 8.190 nan 0.000 0.445 203 V N 4.436 124.337 119.914 -0.021 0.000 2.540 203 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 203 V C -0.352 175.732 176.094 -0.016 0.000 1.035 203 V CA -0.633 61.654 62.300 -0.021 0.000 0.873 203 V CB 1.864 33.685 31.823 -0.003 0.000 0.992 203 V HN 0.897 nan 8.190 nan 0.000 0.428 204 E N 2.325 122.508 120.200 -0.029 0.000 2.246 204 E HA 0.539 4.889 4.350 -0.000 0.000 0.266 204 E C -0.937 175.680 176.600 0.028 0.000 0.880 204 E CA -0.369 56.028 56.400 -0.005 0.000 0.762 204 E CB 2.417 32.103 29.700 -0.023 0.000 1.180 204 E HN 0.813 nan 8.360 nan 0.000 0.416 205 S N 2.019 117.752 115.700 0.055 0.000 2.593 205 S HA 0.190 4.660 4.470 -0.000 0.000 0.297 205 S C 0.916 175.581 174.600 0.108 0.000 1.112 205 S CA -0.830 57.424 58.200 0.090 0.000 1.043 205 S CB 2.323 65.566 63.200 0.071 0.000 1.054 205 S HN 0.474 nan 8.310 nan 0.000 0.516 206 Q N 0.873 120.761 119.800 0.147 0.000 2.152 206 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 206 Q C 0.597 176.658 176.000 0.102 0.000 0.985 206 Q CA 1.547 57.436 55.803 0.144 0.000 0.863 206 Q CB -0.061 28.783 28.738 0.177 0.000 0.904 206 Q HN 0.884 nan 8.270 nan 0.000 0.422 207 R N -0.981 119.572 120.500 0.087 0.000 2.799 207 R HA 0.410 4.749 4.340 -0.000 0.000 0.270 207 R C -1.115 175.215 176.300 0.050 0.000 1.010 207 R CA -0.886 55.253 56.100 0.064 0.000 0.916 207 R CB 0.509 30.846 30.300 0.062 0.000 1.228 207 R HN -0.300 nan 8.270 nan 0.000 0.469 208 D N 1.683 122.106 120.400 0.039 0.000 2.487 208 D HA 0.189 4.828 4.640 -0.000 0.000 0.243 208 D C 0.250 176.565 176.300 0.025 0.000 1.154 208 D CA 0.466 54.483 54.000 0.030 0.000 0.876 208 D CB 0.507 41.322 40.800 0.024 0.000 1.161 208 D HN 0.492 nan 8.370 nan 0.000 0.478 209 I N -1.178 119.403 120.570 0.020 0.000 3.322 209 I HA 0.462 4.631 4.170 -0.000 0.000 0.313 209 I C -0.279 175.840 176.117 0.003 0.000 1.129 209 I CA -1.238 60.069 61.300 0.011 0.000 0.963 209 I CB 1.638 39.646 38.000 0.012 0.000 1.273 209 I HN -0.031 nan 8.210 nan 0.000 0.473 210 N N 2.327 121.025 118.700 -0.004 0.000 2.514 210 N HA 0.302 5.042 4.740 -0.000 0.000 0.277 210 N C -1.090 174.407 175.510 -0.020 0.000 1.126 210 N CA -0.169 52.873 53.050 -0.014 0.000 0.978 210 N CB 1.722 40.199 38.487 -0.018 0.000 1.106 210 N HN 0.599 nan 8.380 nan 0.000 0.461 211 M N 2.927 122.505 119.600 -0.037 0.000 2.149 211 M HA 0.311 4.791 4.480 -0.000 0.000 0.342 211 M C -1.633 174.622 176.300 -0.075 0.000 1.068 211 M CA -0.755 54.511 55.300 -0.057 0.000 0.991 211 M CB 0.594 33.144 32.600 -0.084 0.000 1.596 211 M HN 0.284 nan 8.290 nan 0.000 0.439 212 L N 5.662 126.850 121.223 -0.058 0.000 2.322 212 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 212 L C -0.796 176.039 176.870 -0.058 0.000 1.014 212 L CA -0.547 54.256 54.840 -0.062 0.000 0.815 212 L CB 1.840 43.867 42.059 -0.054 0.000 1.247 212 L HN 0.363 nan 8.230 nan 0.000 0.421 213 V N 2.140 122.013 119.914 -0.068 0.000 2.409 213 V HA 0.322 4.441 4.120 -0.000 0.000 0.291 213 V C -0.294 175.803 176.094 0.004 0.000 1.020 213 V CA -0.614 61.665 62.300 -0.034 0.000 0.848 213 V CB 1.318 33.100 31.823 -0.068 0.000 0.990 213 V HN 0.815 nan 8.190 nan 0.000 0.430 214 D N 4.415 124.832 120.400 0.028 0.000 2.792 214 D HA -0.216 4.423 4.640 -0.000 0.000 0.231 214 D C 1.359 177.662 176.300 0.005 0.000 1.160 214 D CA 1.871 55.890 54.000 0.031 0.000 0.697 214 D CB -0.987 39.846 40.800 0.055 0.000 1.070 214 D HN 1.385 nan 8.370 nan 0.000 0.426 215 G N -2.447 106.342 108.800 -0.018 0.000 2.195 215 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 215 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 215 G C 0.362 175.232 174.900 -0.051 0.000 0.984 215 G CA 0.180 45.249 45.100 -0.052 0.000 0.633 215 G HN 0.579 nan 8.290 nan 0.000 0.525 216 V N 2.072 121.967 119.914 -0.033 0.000 2.383 216 V HA 0.614 4.733 4.120 -0.000 0.000 0.275 216 V C 0.937 177.005 176.094 -0.044 0.000 1.036 216 V CA -0.487 61.795 62.300 -0.030 0.000 0.889 216 V CB 1.484 33.300 31.823 -0.010 0.000 0.985 216 V HN 0.507 nan 8.190 nan 0.000 0.459 217 L N 4.559 125.756 121.223 -0.044 0.000 2.467 217 L HA 0.250 4.590 4.340 -0.000 0.000 0.270 217 L C 1.034 177.875 176.870 -0.048 0.000 1.205 217 L CA 1.123 55.934 54.840 -0.049 0.000 0.828 217 L CB 1.233 43.269 42.059 -0.039 0.000 1.101 217 L HN 0.753 nan 8.230 nan 0.000 0.479 218 T N 1.747 116.261 114.554 -0.066 0.000 3.186 218 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 218 T C -0.107 174.563 174.700 -0.049 0.000 0.915 218 T CA 0.236 62.284 62.100 -0.086 0.000 0.902 218 T CB 0.078 68.798 68.868 -0.247 0.000 1.192 218 T HN 1.141 nan 8.240 nan 0.000 0.563 219 G N 1.534 110.313 108.800 -0.035 0.000 2.373 219 G HA2 0.056 4.016 3.960 -0.000 0.000 0.634 219 G HA3 0.056 4.016 3.960 -0.000 0.000 0.634 219 G C -1.831 173.059 174.900 -0.016 0.000 1.267 219 G CA -0.987 44.106 45.100 -0.013 0.000 1.008 219 G HN 0.201 nan 8.290 nan 0.000 0.497 220 K N 0.147 120.546 120.400 -0.002 0.000 2.259 220 K HA 0.823 5.143 4.320 -0.000 0.000 0.249 220 K C -0.660 175.945 176.600 0.009 0.000 0.942 220 K CA -0.510 55.777 56.287 0.001 0.000 0.816 220 K CB 2.122 34.626 32.500 0.007 0.000 1.155 220 K HN 0.782 nan 8.250 nan 0.000 0.428 221 T N 0.526 115.086 114.554 0.010 0.000 2.816 221 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 221 T C 0.239 174.952 174.700 0.022 0.000 1.230 221 T CA -0.791 61.319 62.100 0.018 0.000 1.007 221 T CB 2.213 71.090 68.868 0.016 0.000 1.289 221 T HN 0.597 nan 8.240 nan 0.000 0.508 222 K N -0.312 120.104 120.400 0.027 0.000 2.491 222 K HA 0.351 4.670 4.320 -0.000 0.000 0.211 222 K C 0.282 176.901 176.600 0.031 0.000 1.210 222 K CA -0.216 56.091 56.287 0.034 0.000 1.003 222 K CB 0.810 33.332 32.500 0.037 0.000 1.009 222 K HN 0.459 nan 8.250 nan 0.000 0.577 223 R N 1.359 121.874 120.500 0.025 0.000 2.560 223 R HA 0.315 4.655 4.340 -0.000 0.000 0.267 223 R C -1.726 174.587 176.300 0.021 0.000 1.150 223 R CA -0.613 55.499 56.100 0.020 0.000 0.997 223 R CB 0.906 31.218 30.300 0.020 0.000 1.250 223 R HN 0.217 nan 8.270 nan 0.000 0.433 224 I N -0.699 119.880 120.570 0.016 0.000 2.828 224 I HA 0.623 4.793 4.170 -0.000 0.000 0.302 224 I C -1.151 174.977 176.117 0.017 0.000 1.101 224 I CA -0.908 60.406 61.300 0.023 0.000 1.031 224 I CB 2.449 40.464 38.000 0.025 0.000 1.231 224 I HN 0.634 nan 8.210 nan 0.000 0.427 225 E N 3.615 123.830 120.200 0.024 0.000 2.176 225 E HA 0.662 5.011 4.350 -0.000 0.000 0.267 225 E C -1.766 174.853 176.600 0.032 0.000 0.893 225 E CA -0.750 55.660 56.400 0.018 0.000 0.761 225 E CB 2.266 31.974 29.700 0.012 0.000 1.133 225 E HN 0.587 nan 8.360 nan 0.000 0.409 226 V N 5.470 125.403 119.914 0.031 0.000 2.540 226 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 226 V C -0.413 175.710 176.094 0.049 0.000 1.035 226 V CA -0.645 61.686 62.300 0.051 0.000 0.873 226 V CB 1.613 33.470 31.823 0.057 0.000 0.992 226 V HN 0.724 nan 8.190 nan 0.000 0.428 227 K N 2.922 123.358 120.400 0.060 0.000 2.578 227 K HA 0.510 4.830 4.320 -0.000 0.000 0.287 227 K C -1.205 175.425 176.600 0.050 0.000 1.010 227 K CA -1.095 55.217 56.287 0.041 0.000 0.889 227 K CB 2.509 35.019 32.500 0.016 0.000 1.514 227 K HN 0.457 nan 8.250 nan 0.000 0.424 228 K N 1.255 121.635 120.400 -0.033 0.000 2.401 228 K HA 0.068 4.388 4.320 -0.000 0.000 0.278 228 K C -0.244 176.342 176.600 -0.024 0.000 1.018 228 K CA -0.083 56.139 56.287 -0.107 0.000 0.981 228 K CB 0.871 33.060 32.500 -0.518 0.000 0.933 228 K HN 0.651 nan 8.250 nan 0.000 0.477 229 S N 2.436 118.197 115.700 0.101 0.000 2.687 229 S HA 0.218 4.687 4.470 -0.000 0.000 0.283 229 S C 1.036 175.703 174.600 0.112 0.000 1.170 229 S CA -0.666 57.607 58.200 0.122 0.000 1.008 229 S CB 1.178 64.499 63.200 0.203 0.000 1.026 229 S HN 0.815 nan 8.310 nan 0.000 0.541 230 R N 1.761 122.321 120.500 0.100 0.000 2.189 230 R HA 0.103 4.442 4.340 -0.000 0.000 0.223 230 R C 0.568 177.026 176.300 0.264 0.000 1.092 230 R CA 0.525 56.696 56.100 0.118 0.000 0.989 230 R CB -0.332 30.020 30.300 0.088 0.000 0.876 230 R HN 0.444 nan 8.270 nan 0.000 0.457 231 R N 0.995 121.677 120.500 0.303 0.000 2.590 231 R HA 0.112 4.451 4.340 -0.000 0.000 0.274 231 R C -0.835 175.896 176.300 0.718 0.000 1.061 231 R CA 0.193 56.544 56.100 0.417 0.000 1.081 231 R CB 0.468 30.893 30.300 0.208 0.000 0.984 231 R HN 0.318 nan 8.270 nan 0.000 0.448 232 Y N -2.340 118.220 120.300 0.434 0.000 2.689 232 Y HA 0.658 5.208 4.550 -0.000 0.000 0.333 232 Y C -1.680 174.379 175.900 0.264 0.000 1.208 232 Y CA -1.291 57.002 58.100 0.323 0.000 1.055 232 Y CB 1.204 39.792 38.460 0.214 0.000 1.304 232 Y HN 0.251 nan 8.280 nan 0.000 0.455 233 V N 1.765 121.735 119.914 0.094 0.000 2.962 233 V HA 0.596 4.716 4.120 -0.000 0.000 0.313 233 V C -0.996 175.135 176.094 0.061 0.000 1.099 233 V CA -1.080 61.193 62.300 -0.046 0.000 0.971 233 V CB 2.403 34.221 31.823 -0.008 0.000 1.028 233 V HN 0.833 nan 8.190 nan 0.000 0.430 234 R N 3.712 124.227 120.500 0.024 0.000 2.338 234 R HA 0.609 4.949 4.340 -0.000 0.000 0.317 234 R C -0.945 175.340 176.300 -0.025 0.000 0.968 234 R CA -0.464 55.677 56.100 0.068 0.000 0.849 234 R CB 1.412 31.793 30.300 0.134 0.000 1.128 234 R HN 0.544 nan 8.270 nan 0.000 0.448 235 I N 5.799 126.330 120.570 -0.065 0.000 2.321 235 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 235 I C -0.060 175.947 176.117 -0.183 0.000 0.998 235 I CA -0.622 60.598 61.300 -0.133 0.000 1.227 235 I CB 1.256 39.165 38.000 -0.153 0.000 1.368 235 I HN 0.423 nan 8.210 nan 0.000 0.466 236 L N 7.063 128.126 121.223 -0.268 0.000 2.331 236 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 236 L C 0.113 176.822 176.870 -0.267 0.000 1.106 236 L CA -0.594 54.007 54.840 -0.399 0.000 0.824 236 L CB 0.276 41.768 42.059 -0.946 0.000 1.142 236 L HN 0.460 nan 8.230 nan 0.000 0.443 237 R N 2.783 123.211 120.500 -0.120 0.000 2.637 237 R HA 0.511 4.851 4.340 -0.000 0.000 0.291 237 R C -2.579 173.793 176.300 0.121 0.000 0.963 237 R CA -2.423 53.619 56.100 -0.097 0.000 0.901 237 R CB 1.683 31.896 30.300 -0.145 0.000 1.160 237 R HN 0.239 nan 8.270 nan 0.000 0.457 238 P HA 0.120 nan 4.420 nan 0.000 0.269 238 P C -1.808 175.516 177.300 0.040 0.000 1.215 238 P CA -1.135 61.983 63.100 0.029 0.000 0.780 238 P CB 0.315 31.983 31.700 -0.054 0.000 0.898 239 P HA -0.178 nan 4.420 nan 0.000 0.220 239 P C 1.157 178.478 177.300 0.035 0.000 1.144 239 P CA 1.409 64.522 63.100 0.022 0.000 0.800 239 P CB 0.063 31.762 31.700 -0.001 0.000 0.772 240 E N -2.153 118.065 120.200 0.031 0.000 2.340 240 E HA -0.066 4.283 4.350 -0.000 0.000 0.194 240 E C 0.304 176.917 176.600 0.021 0.000 0.996 240 E CA -0.353 56.058 56.400 0.017 0.000 0.869 240 E CB -0.169 29.535 29.700 0.006 0.000 0.835 240 E HN 0.112 nan 8.360 nan 0.000 0.493 241 Y N 1.885 122.137 120.300 -0.080 0.000 2.895 241 Y HA -0.086 4.464 4.550 -0.000 0.000 0.334 241 Y C -0.641 175.234 175.900 -0.042 0.000 1.261 241 Y CA 0.439 58.484 58.100 -0.092 0.000 1.560 241 Y CB 0.391 38.786 38.460 -0.109 0.000 1.253 241 Y HN -0.128 nan 8.280 nan 0.000 0.582 242 D N 5.445 125.428 120.400 -0.695 0.000 2.505 242 D HA 0.041 4.680 4.640 -0.000 0.000 0.250 242 D C 0.140 176.011 176.300 -0.715 0.000 1.164 242 D CA -0.519 53.162 54.000 -0.532 0.000 0.870 242 D CB 0.370 41.023 40.800 -0.246 0.000 1.160 242 D HN 0.613 nan 8.370 nan 0.000 0.549 243 Y N 3.730 123.617 120.300 -0.688 0.000 2.165 243 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 243 Y C 1.570 177.326 175.900 -0.239 0.000 1.155 243 Y CA 1.778 59.632 58.100 -0.409 0.000 1.164 243 Y CB -0.027 38.261 38.460 -0.287 0.000 0.978 243 Y HN 0.320 nan 8.280 nan 0.000 0.513 244 V N -0.559 119.230 119.914 -0.209 0.000 2.515 244 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 244 V C 2.230 178.222 176.094 -0.169 0.000 1.058 244 V CA 2.261 64.469 62.300 -0.155 0.000 1.064 244 V CB -1.028 30.817 31.823 0.037 0.000 0.675 244 V HN 0.479 nan 8.190 nan 0.000 0.461 245 T N 0.092 114.525 114.554 -0.202 0.000 2.788 245 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 245 T C 1.908 176.464 174.700 -0.240 0.000 1.044 245 T CA 1.633 63.620 62.100 -0.189 0.000 1.139 245 T CB -0.148 68.600 68.868 -0.201 0.000 0.867 245 T HN 0.333 nan 8.240 nan 0.000 0.454 246 V N 1.164 120.861 119.914 -0.361 0.000 2.548 246 V HA -0.032 4.088 4.120 -0.000 0.000 0.249 246 V C 2.329 178.185 176.094 -0.396 0.000 1.055 246 V CA 1.005 63.022 62.300 -0.472 0.000 1.065 246 V CB -0.565 30.815 31.823 -0.738 0.000 0.681 246 V HN 0.495 nan 8.190 nan 0.000 0.462 247 I N -0.284 120.127 120.570 -0.265 0.000 2.226 247 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 247 I C 2.801 178.927 176.117 0.015 0.000 1.100 247 I CA 1.577 62.844 61.300 -0.055 0.000 1.374 247 I CB -0.372 37.567 38.000 -0.101 0.000 1.057 247 I HN 0.253 nan 8.210 nan 0.000 0.413 248 R N 0.373 120.859 120.500 -0.024 0.000 2.073 248 R HA -0.130 4.209 4.340 -0.000 0.000 0.229 248 R C 1.816 178.097 176.300 -0.032 0.000 1.120 248 R CA 1.420 57.520 56.100 -0.000 0.000 0.967 248 R CB -0.204 30.082 30.300 -0.022 0.000 0.862 248 R HN 0.343 nan 8.270 nan 0.000 0.436 249 D N 0.076 120.424 120.400 -0.088 0.000 2.149 249 D HA -0.094 4.545 4.640 -0.000 0.000 0.206 249 D C 1.766 178.010 176.300 -0.094 0.000 0.967 249 D CA 1.166 55.110 54.000 -0.094 0.000 0.848 249 D CB 0.088 40.812 40.800 -0.127 0.000 0.998 249 D HN 0.092 nan 8.370 nan 0.000 0.474 250 K N 0.328 120.640 120.400 -0.147 0.000 2.067 250 K HA 0.092 4.411 4.320 -0.000 0.000 0.203 250 K C 1.887 178.469 176.600 -0.029 0.000 1.048 250 K CA 0.550 56.757 56.287 -0.133 0.000 0.954 250 K CB 0.007 32.330 32.500 -0.295 0.000 0.737 250 K HN 0.016 nan 8.250 nan 0.000 0.444 251 L N 0.122 121.359 121.223 0.022 0.000 2.509 251 L HA 0.238 4.577 4.340 -0.000 0.000 0.222 251 L C 1.090 178.018 176.870 0.097 0.000 1.123 251 L CA 0.416 55.312 54.840 0.093 0.000 0.856 251 L CB -0.064 42.083 42.059 0.147 0.000 0.985 251 L HN 0.619 nan 8.230 nan 0.000 0.456 252 G N 0.076 108.914 108.800 0.064 0.000 2.203 252 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 252 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 252 G C 0.023 174.981 174.900 0.097 0.000 1.012 252 G CA 0.185 45.319 45.100 0.056 0.000 0.749 252 G HN 0.430 nan 8.290 nan 0.000 0.512 253 Y N 0.238 120.539 120.300 0.001 0.000 2.341 253 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 253 Y C 1.248 177.152 175.900 0.006 0.000 0.997 253 Y CA 0.291 58.396 58.100 0.010 0.000 1.149 253 Y CB 1.156 39.631 38.460 0.025 0.000 1.171 253 Y HN 1.064 nan 8.280 nan 0.000 0.494 254 G N 4.553 113.158 108.800 -0.326 0.000 2.136 254 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 254 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 254 G C 0.103 174.957 174.900 -0.077 0.000 0.989 254 G CA -0.152 44.822 45.100 -0.211 0.000 0.682 254 G HN 0.680 nan 8.290 nan 0.000 0.522 255 R N -0.114 120.347 120.500 -0.065 0.000 2.679 255 R HA 0.410 4.750 4.340 -0.000 0.000 0.268 255 R C 1.079 177.349 176.300 -0.050 0.000 1.044 255 R CA -0.031 56.043 56.100 -0.043 0.000 1.105 255 R CB 0.674 30.953 30.300 -0.036 0.000 0.989 255 R HN 0.444 nan 8.270 nan 0.000 0.447 256 R N 0.000 120.478 120.500 -0.036 0.000 2.786 256 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 256 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 256 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535