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 7prc_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.268 177.584 -0.527 0.000 1.274 1 A CA 0.000 51.812 52.037 -0.376 0.000 0.836 1 A CB 0.000 18.707 19.000 -0.488 0.000 0.831 2 D N 1.679 121.805 120.400 -0.457 0.000 2.472 2 D HA 0.469 5.109 4.640 0.000 0.000 0.234 2 D C -0.038 176.043 176.300 -0.366 0.000 1.088 2 D CA -0.142 53.648 54.000 -0.350 0.000 0.882 2 D CB 0.300 40.965 40.800 -0.224 0.000 1.037 2 D HN 0.404 nan 8.370 nan 0.000 0.520 3 Y N 1.372 121.620 120.300 -0.086 0.000 2.509 3 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 3 Y C 2.247 177.999 175.900 -0.247 0.000 1.133 3 Y CA 0.489 58.532 58.100 -0.095 0.000 1.283 3 Y CB 0.096 38.501 38.460 -0.091 0.000 1.001 3 Y HN 0.401 nan 8.280 nan 0.000 0.555 4 Q N -0.437 119.278 119.800 -0.142 0.000 2.291 4 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 4 Q C 2.091 178.015 176.000 -0.128 0.000 0.970 4 Q CA 1.749 57.440 55.803 -0.187 0.000 0.876 4 Q CB -0.666 27.981 28.738 -0.153 0.000 0.935 4 Q HN 0.625 nan 8.270 nan 0.000 0.455 5 T N -2.452 112.043 114.554 -0.097 0.000 3.067 5 T HA 0.108 4.458 4.350 0.000 0.000 0.261 5 T C 1.915 176.605 174.700 -0.016 0.000 1.110 5 T CA 0.232 62.291 62.100 -0.067 0.000 1.113 5 T CB -0.052 68.766 68.868 -0.082 0.000 0.917 5 T HN 0.108 nan 8.240 nan 0.000 0.499 6 I N -0.249 120.347 120.570 0.043 0.000 2.385 6 I HA 0.220 4.390 4.170 0.000 0.000 0.244 6 I C 0.743 177.011 176.117 0.252 0.000 1.089 6 I CA 0.301 61.705 61.300 0.172 0.000 1.410 6 I CB 0.117 38.316 38.000 0.332 0.000 1.117 6 I HN 0.390 nan 8.210 nan 0.000 0.429 7 Y N -1.829 118.469 120.300 -0.004 0.000 2.713 7 Y HA 0.432 4.982 4.550 0.000 0.000 0.335 7 Y C -0.871 174.998 175.900 -0.052 0.000 1.222 7 Y CA -2.021 56.052 58.100 -0.045 0.000 1.061 7 Y CB 0.175 38.597 38.460 -0.063 0.000 1.314 7 Y HN -0.337 nan 8.280 nan 0.000 0.453 8 T N 3.151 117.517 114.554 -0.313 0.000 2.739 8 T HA 0.174 4.525 4.350 0.000 0.000 0.298 8 T C 0.769 175.238 174.700 -0.385 0.000 0.929 8 T CA -0.282 61.622 62.100 -0.326 0.000 1.014 8 T CB 0.771 69.527 68.868 -0.186 0.000 0.914 8 T HN 0.714 nan 8.240 nan 0.000 0.509 9 Q N 2.394 121.905 119.800 -0.480 0.000 2.061 9 Q HA -0.036 4.304 4.340 0.000 0.000 0.204 9 Q C 0.323 176.252 176.000 -0.119 0.000 0.984 9 Q CA 1.186 56.811 55.803 -0.297 0.000 0.846 9 Q CB 0.023 28.616 28.738 -0.241 0.000 0.902 9 Q HN 0.648 nan 8.270 nan 0.000 0.421 10 I N 0.490 120.993 120.570 -0.111 0.000 2.466 10 I HA 0.209 4.379 4.170 0.000 0.000 0.289 10 I C -0.602 175.473 176.117 -0.069 0.000 1.026 10 I CA -0.530 60.734 61.300 -0.060 0.000 1.078 10 I CB 2.027 40.002 38.000 -0.042 0.000 1.249 10 I HN -0.009 nan 8.210 nan 0.000 0.429 11 Q N 3.858 123.628 119.800 -0.050 0.000 2.230 11 Q HA 0.728 5.068 4.340 0.000 0.000 0.253 11 Q C -0.561 175.425 176.000 -0.023 0.000 0.919 11 Q CA -0.768 55.001 55.803 -0.057 0.000 0.908 11 Q CB 2.444 31.134 28.738 -0.081 0.000 1.245 11 Q HN 0.783 nan 8.270 nan 0.000 0.437 12 A N 3.211 126.014 122.820 -0.028 0.000 2.292 12 A HA 0.630 4.950 4.320 0.000 0.000 0.319 12 A C -0.630 176.938 177.584 -0.028 0.000 1.206 12 A CA -0.667 51.355 52.037 -0.024 0.000 0.835 12 A CB 0.679 19.664 19.000 -0.025 0.000 1.164 12 A HN 0.566 nan 8.150 nan 0.000 0.505 13 R N 0.650 121.121 120.500 -0.049 0.000 2.732 13 R HA 0.845 5.185 4.340 0.000 0.000 0.278 13 R C 0.027 176.272 176.300 -0.091 0.000 0.976 13 R CA -0.129 55.908 56.100 -0.105 0.000 0.963 13 R CB 1.906 32.114 30.300 -0.153 0.000 1.150 13 R HN 1.192 nan 8.270 nan 0.000 0.478 14 G N 1.274 110.005 108.800 -0.115 0.000 2.466 14 G HA2 0.377 4.337 3.960 0.000 0.000 0.291 14 G HA3 0.377 4.337 3.960 0.000 0.000 0.291 14 G C -2.824 172.057 174.900 -0.032 0.000 1.460 14 G CA -0.816 44.250 45.100 -0.057 0.000 0.791 14 G HN 0.360 nan 8.290 nan 0.000 0.505 15 P HA 0.143 nan 4.420 nan 0.000 0.268 15 P C 0.081 177.460 177.300 0.132 0.000 1.205 15 P CA -0.127 63.007 63.100 0.058 0.000 0.771 15 P CB 0.326 32.050 31.700 0.038 0.000 0.858 16 H N 3.278 122.415 119.070 0.112 0.000 3.094 16 H HA 0.060 4.616 4.556 0.000 0.000 0.320 16 H C -0.526 174.846 175.328 0.073 0.000 1.000 16 H CA 0.148 56.283 56.048 0.146 0.000 1.413 16 H CB 0.346 30.209 29.762 0.168 0.000 1.405 16 H HN 0.276 nan 8.280 nan 0.000 0.586 17 I N 4.689 125.102 120.570 -0.261 0.000 2.392 17 I HA 0.101 4.272 4.170 0.000 0.000 0.295 17 I C 0.234 176.051 176.117 -0.500 0.000 0.985 17 I CA -0.429 60.680 61.300 -0.318 0.000 1.221 17 I CB 1.818 39.745 38.000 -0.121 0.000 1.366 17 I HN 0.549 nan 8.210 nan 0.000 0.467 18 T N 5.147 119.485 114.554 -0.360 0.000 2.848 18 T HA 0.421 4.771 4.350 0.000 0.000 0.285 18 T C -0.495 174.129 174.700 -0.126 0.000 0.995 18 T CA -0.384 61.585 62.100 -0.217 0.000 0.970 18 T CB 1.939 70.708 68.868 -0.165 0.000 0.976 18 T HN 0.169 nan 8.240 nan 0.000 0.441 19 V N 3.038 122.892 119.914 -0.101 0.000 2.394 19 V HA 0.452 4.572 4.120 0.000 0.000 0.282 19 V C 0.503 176.538 176.094 -0.098 0.000 1.031 19 V CA -0.600 61.645 62.300 -0.093 0.000 0.881 19 V CB 1.761 33.527 31.823 -0.095 0.000 0.982 19 V HN 0.893 nan 8.190 nan 0.000 0.451 20 S N 3.236 118.882 115.700 -0.090 0.000 2.523 20 S HA 0.603 5.073 4.470 0.000 0.000 0.275 20 S C 0.459 174.976 174.600 -0.138 0.000 1.281 20 S CA -0.146 57.999 58.200 -0.092 0.000 1.050 20 S CB 0.858 64.023 63.200 -0.059 0.000 0.937 20 S HN 1.017 nan 8.310 nan 0.000 0.492 21 G N 1.817 110.503 108.800 -0.189 0.000 2.477 21 G HA2 0.288 4.248 3.960 0.000 0.000 0.304 21 G HA3 0.288 4.248 3.960 0.000 0.000 0.304 21 G C 0.380 175.127 174.900 -0.256 0.000 1.175 21 G CA -0.460 44.455 45.100 -0.310 0.000 0.907 21 G HN 0.821 nan 8.290 nan 0.000 0.509 22 E N -0.758 119.247 120.200 -0.325 0.000 2.396 22 E HA -0.018 4.332 4.350 0.000 0.000 0.200 22 E C -0.069 176.612 176.600 0.134 0.000 1.023 22 E CA 0.934 57.278 56.400 -0.094 0.000 0.857 22 E CB 0.067 29.743 29.700 -0.041 0.000 0.775 22 E HN 0.472 nan 8.360 nan 0.000 0.525 23 W N -3.712 117.576 121.300 -0.020 0.000 2.926 23 W HA 0.456 5.116 4.660 0.000 0.000 0.361 23 W C 0.297 176.847 176.519 0.052 0.000 1.195 23 W CA -0.407 56.949 57.345 0.018 0.000 1.177 23 W CB 0.055 29.534 29.460 0.031 0.000 1.453 23 W HN -0.075 nan 8.180 nan 0.000 0.571 24 G N 0.440 109.516 108.800 0.460 0.000 2.168 24 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 24 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 24 G C 0.582 175.689 174.900 0.346 0.000 0.977 24 G CA 0.610 46.017 45.100 0.512 0.000 0.659 24 G HN 0.745 nan 8.290 nan 0.000 0.533 25 D N 0.043 120.542 120.400 0.166 0.000 2.311 25 D HA -0.080 4.560 4.640 0.000 0.000 0.212 25 D C 1.919 178.292 176.300 0.122 0.000 0.972 25 D CA 1.264 55.330 54.000 0.110 0.000 0.887 25 D CB -0.107 40.722 40.800 0.048 0.000 0.915 25 D HN 0.637 nan 8.370 nan 0.000 0.497 26 N N 0.240 119.015 118.700 0.125 0.000 2.463 26 N HA -0.042 4.698 4.740 0.000 0.000 0.181 26 N C 0.982 176.529 175.510 0.061 0.000 1.078 26 N CA 0.358 53.458 53.050 0.084 0.000 0.902 26 N CB 0.459 38.989 38.487 0.071 0.000 0.970 26 N HN 0.091 nan 8.380 nan 0.000 0.451 27 D N 0.216 120.663 120.400 0.079 0.000 2.360 27 D HA 0.045 4.685 4.640 0.000 0.000 0.210 27 D C -0.100 176.175 176.300 -0.041 0.000 1.047 27 D CA 0.131 54.094 54.000 -0.062 0.000 0.854 27 D CB 0.447 41.055 40.800 -0.319 0.000 0.936 27 D HN 0.207 nan 8.370 nan 0.000 0.514 28 R N 1.443 122.004 120.500 0.102 0.000 2.402 28 R HA 0.191 4.531 4.340 0.000 0.000 0.331 28 R C -0.162 176.164 176.300 0.044 0.000 1.040 28 R CA 0.008 56.173 56.100 0.107 0.000 0.980 28 R CB 0.998 31.378 30.300 0.135 0.000 0.967 28 R HN -0.141 nan 8.270 nan 0.000 0.440 29 V N 2.005 121.926 119.914 0.011 0.000 2.713 29 V HA 0.709 4.829 4.120 0.000 0.000 0.307 29 V C 0.754 176.851 176.094 0.004 0.000 1.052 29 V CA -0.007 62.290 62.300 -0.005 0.000 0.967 29 V CB 1.723 33.524 31.823 -0.035 0.000 1.019 29 V HN 1.053 nan 8.190 nan 0.000 0.459 30 G N 2.828 111.628 108.800 0.001 0.000 2.619 30 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 30 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 30 G C -1.292 173.605 174.900 -0.005 0.000 1.256 30 G CA -0.830 44.273 45.100 0.005 0.000 0.826 30 G HN 0.731 nan 8.290 nan 0.000 0.619 31 K N 1.350 121.751 120.400 0.003 0.000 2.274 31 K HA 0.700 5.020 4.320 0.000 0.000 0.262 31 K C -2.168 174.425 176.600 -0.012 0.000 0.961 31 K CA -1.953 54.322 56.287 -0.021 0.000 0.833 31 K CB 1.361 33.868 32.500 0.010 0.000 1.102 31 K HN 0.407 nan 8.250 nan 0.000 0.436 32 P HA 0.005 nan 4.420 nan 0.000 0.263 32 P C -0.995 176.240 177.300 -0.107 0.000 1.175 32 P CA 0.134 63.085 63.100 -0.249 0.000 0.761 32 P CB 0.108 31.534 31.700 -0.455 0.000 0.794 33 F N 1.666 121.417 119.950 -0.331 0.000 2.629 33 F HA 0.708 5.235 4.527 0.000 0.000 0.316 33 F C -1.806 173.783 175.800 -0.352 0.000 1.081 33 F CA -1.422 56.454 58.000 -0.205 0.000 0.954 33 F CB 1.223 40.205 39.000 -0.030 0.000 1.337 33 F HN 0.143 nan 8.300 nan 0.000 0.474 34 Y N 1.117 121.382 120.300 -0.058 0.000 2.350 34 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 34 Y C -0.075 175.848 175.900 0.038 0.000 0.961 34 Y CA -0.888 57.155 58.100 -0.095 0.000 1.100 34 Y CB 2.055 40.531 38.460 0.026 0.000 1.179 34 Y HN 0.809 nan 8.280 nan 0.000 0.454 35 S N 3.002 118.749 115.700 0.078 0.000 2.449 35 S HA 0.194 4.664 4.470 0.000 0.000 0.310 35 S C 0.329 175.055 174.600 0.210 0.000 1.096 35 S CA -0.478 57.839 58.200 0.195 0.000 1.095 35 S CB 0.464 63.742 63.200 0.132 0.000 1.007 35 S HN 0.696 nan 8.310 nan 0.000 0.474 36 Y N 5.226 125.613 120.300 0.144 0.000 2.163 36 Y HA 0.003 4.553 4.550 0.000 0.000 0.288 36 Y C 1.756 177.605 175.900 -0.085 0.000 1.136 36 Y CA 1.617 59.740 58.100 0.039 0.000 1.147 36 Y CB -0.172 38.326 38.460 0.063 0.000 0.987 36 Y HN 0.857 nan 8.280 nan 0.000 0.509 37 W N -0.178 121.200 121.300 0.130 0.000 2.381 37 W HA -0.211 4.449 4.660 0.000 0.000 0.301 37 W C 2.173 178.675 176.519 -0.029 0.000 1.205 37 W CA 1.402 58.761 57.345 0.024 0.000 1.285 37 W CB -0.605 28.913 29.460 0.096 0.000 1.133 37 W HN 0.253 nan 8.180 nan 0.000 0.521 38 L N 1.068 122.349 121.223 0.096 0.000 2.012 38 L HA -0.083 4.257 4.340 0.000 0.000 0.210 38 L C 2.623 179.450 176.870 -0.072 0.000 1.073 38 L CA 2.637 57.495 54.840 0.029 0.000 0.748 38 L CB -1.488 40.588 42.059 0.029 0.000 0.891 38 L HN -0.036 nan 8.230 nan 0.000 0.431 39 G N -0.777 107.953 108.800 -0.117 0.000 2.507 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 39 G C 1.684 176.436 174.900 -0.248 0.000 1.119 39 G CA 0.926 45.925 45.100 -0.169 0.000 0.751 39 G HN 0.386 nan 8.290 nan 0.000 0.574 40 K N 0.047 120.226 120.400 -0.368 0.000 2.057 40 K HA -0.077 4.243 4.320 0.000 0.000 0.207 40 K C 1.822 178.360 176.600 -0.104 0.000 1.049 40 K CA 1.405 57.503 56.287 -0.315 0.000 0.931 40 K CB -0.116 32.092 32.500 -0.487 0.000 0.714 40 K HN 0.629 nan 8.250 nan 0.000 0.440 41 I N -3.476 117.052 120.570 -0.070 0.000 3.947 41 I HA 0.368 4.538 4.170 0.000 0.000 0.327 41 I C 0.321 176.425 176.117 -0.021 0.000 1.519 41 I CA -0.574 60.719 61.300 -0.013 0.000 1.122 41 I CB 1.506 39.521 38.000 0.025 0.000 1.146 41 I HN -0.043 nan 8.210 nan 0.000 0.442 42 G N -0.290 108.486 108.800 -0.040 0.000 2.554 42 G HA2 0.306 4.266 3.960 0.000 0.000 0.306 42 G HA3 0.306 4.266 3.960 0.000 0.000 0.306 42 G C -2.031 172.847 174.900 -0.036 0.000 1.320 42 G CA -0.763 44.320 45.100 -0.029 0.000 0.800 42 G HN 0.066 nan 8.290 nan 0.000 0.481 43 D N -0.254 120.130 120.400 -0.026 0.000 2.424 43 D HA 0.468 5.108 4.640 0.000 0.000 0.244 43 D C 1.365 177.644 176.300 -0.036 0.000 1.134 43 D CA 0.766 54.752 54.000 -0.023 0.000 0.881 43 D CB 1.433 42.222 40.800 -0.018 0.000 1.191 43 D HN 0.554 nan 8.370 nan 0.000 0.445 44 A N 3.705 126.521 122.820 -0.006 0.000 2.119 44 A HA -0.081 4.239 4.320 0.000 0.000 0.216 44 A C 1.044 178.563 177.584 -0.108 0.000 1.152 44 A CA 0.450 52.489 52.037 0.003 0.000 0.708 44 A CB -0.286 18.776 19.000 0.103 0.000 0.805 44 A HN 0.683 nan 8.150 nan 0.000 0.460 45 Q N 0.599 120.284 119.800 -0.192 0.000 2.314 45 Q HA 0.491 4.831 4.340 0.000 0.000 0.257 45 Q C -1.251 174.468 176.000 -0.469 0.000 0.975 45 Q CA -0.269 55.196 55.803 -0.564 0.000 0.933 45 Q CB 0.368 28.814 28.738 -0.486 0.000 1.195 45 Q HN 0.501 nan 8.270 nan 0.000 0.426 46 I N 3.964 124.118 120.570 -0.694 0.000 2.385 46 I HA 0.518 4.688 4.170 0.000 0.000 0.294 46 I C 0.745 176.651 176.117 -0.353 0.000 0.988 46 I CA 0.215 61.215 61.300 -0.499 0.000 1.265 46 I CB 1.523 39.164 38.000 -0.599 0.000 1.388 46 I HN 0.963 nan 8.210 nan 0.000 0.480 47 G N 6.511 115.224 108.800 -0.145 0.000 2.782 47 G HA2 -0.145 3.815 3.960 0.000 0.000 0.228 47 G HA3 -0.145 3.815 3.960 0.000 0.000 0.228 47 G C -2.789 172.062 174.900 -0.081 0.000 1.372 47 G CA -0.981 44.085 45.100 -0.057 0.000 0.862 47 G HN 0.491 nan 8.290 nan 0.000 0.547 48 P HA 0.548 nan 4.420 nan 0.000 0.280 48 P C -0.133 177.193 177.300 0.043 0.000 1.278 48 P CA -0.129 62.977 63.100 0.010 0.000 0.787 48 P CB 0.718 32.431 31.700 0.022 0.000 1.163 49 I N -1.469 119.136 120.570 0.059 0.000 2.656 49 I HA 0.305 4.475 4.170 0.000 0.000 0.292 49 I C -1.066 175.121 176.117 0.116 0.000 1.144 49 I CA -1.310 60.042 61.300 0.087 0.000 1.038 49 I CB 1.684 39.727 38.000 0.072 0.000 1.244 49 I HN 0.161 nan 8.210 nan 0.000 0.420 50 Y N 6.970 127.270 120.300 0.000 0.000 2.632 50 Y HA 0.135 4.685 4.550 0.000 0.000 0.329 50 Y C 0.131 176.028 175.900 -0.006 0.000 1.174 50 Y CA 0.272 58.368 58.100 -0.006 0.000 1.469 50 Y CB 0.727 39.172 38.460 -0.025 0.000 1.242 50 Y HN 0.665 nan 8.280 nan 0.000 0.540 51 L N 4.932 125.923 121.223 -0.386 0.000 1.893 51 L HA 0.326 4.666 4.340 0.000 0.000 0.218 51 L C 1.305 177.801 176.870 -0.623 0.000 1.124 51 L CA 1.756 56.367 54.840 -0.383 0.000 0.850 51 L CB -1.242 40.641 42.059 -0.293 0.000 0.904 51 L HN 0.992 nan 8.230 nan 0.000 0.462 52 G N -2.771 105.598 108.800 -0.719 0.000 2.746 52 G HA2 0.062 4.022 3.960 0.000 0.000 0.685 52 G HA3 0.062 4.022 3.960 0.000 0.000 0.685 52 G C 0.361 175.186 174.900 -0.126 0.000 1.350 52 G CA 0.108 44.888 45.100 -0.533 0.000 0.837 52 G HN 0.769 nan 8.290 nan 0.000 0.564 53 A N 0.044 122.871 122.820 0.011 0.000 1.861 53 A HA 0.310 4.630 4.320 0.000 0.000 0.212 53 A C 2.813 180.453 177.584 0.095 0.000 1.199 53 A CA 2.660 54.722 52.037 0.041 0.000 0.613 53 A CB -0.897 18.131 19.000 0.046 0.000 0.846 53 A HN 2.328 nan 8.150 nan 0.000 0.446 54 S N -0.117 115.660 115.700 0.129 0.000 2.423 54 S HA 0.016 4.486 4.470 0.000 0.000 0.231 54 S C 1.959 176.672 174.600 0.189 0.000 1.014 54 S CA 1.239 59.538 58.200 0.164 0.000 0.965 54 S CB -0.984 62.302 63.200 0.144 0.000 0.785 54 S HN 0.657 nan 8.310 nan 0.000 0.495 55 G N 2.212 111.092 108.800 0.134 0.000 2.453 55 G HA2 -0.064 3.896 3.960 0.000 0.000 0.215 55 G HA3 -0.064 3.896 3.960 0.000 0.000 0.215 55 G C 1.379 176.463 174.900 0.307 0.000 1.201 55 G CA 0.908 46.125 45.100 0.195 0.000 0.784 55 G HN 0.535 nan 8.290 nan 0.000 0.545 56 I N 1.632 122.295 120.570 0.156 0.000 2.208 56 I HA -0.229 3.941 4.170 0.000 0.000 0.245 56 I C 3.309 179.539 176.117 0.189 0.000 1.097 56 I CA 1.072 62.455 61.300 0.138 0.000 1.363 56 I CB -0.204 37.816 38.000 0.033 0.000 1.051 56 I HN 0.252 nan 8.210 nan 0.000 0.413 57 A N 0.680 123.608 122.820 0.179 0.000 1.873 57 A HA -0.265 4.055 4.320 0.000 0.000 0.218 57 A C 2.537 180.366 177.584 0.407 0.000 1.193 57 A CA 2.252 54.401 52.037 0.187 0.000 0.629 57 A CB -1.067 18.107 19.000 0.291 0.000 0.826 57 A HN 0.454 nan 8.150 nan 0.000 0.447 58 A N -1.883 121.244 122.820 0.511 0.000 1.933 58 A HA -0.017 4.303 4.320 0.000 0.000 0.218 58 A C 1.952 179.807 177.584 0.451 0.000 1.175 58 A CA 1.509 53.894 52.037 0.578 0.000 0.628 58 A CB -0.673 18.760 19.000 0.722 0.000 0.814 58 A HN 0.481 nan 8.150 nan 0.000 0.444 59 F N -0.304 119.825 119.950 0.298 0.000 2.502 59 F HA 0.081 4.608 4.527 0.000 0.000 0.298 59 F C 2.474 178.348 175.800 0.124 0.000 1.111 59 F CA 0.703 58.819 58.000 0.194 0.000 1.445 59 F CB 0.031 39.129 39.000 0.163 0.000 1.081 59 F HN 0.279 nan 8.300 nan 0.000 0.558 60 A N -0.749 122.210 122.820 0.232 0.000 1.887 60 A HA -0.006 4.314 4.320 0.000 0.000 0.212 60 A C 1.890 179.524 177.584 0.083 0.000 1.198 60 A CA 0.753 52.827 52.037 0.062 0.000 0.628 60 A CB -1.066 17.871 19.000 -0.105 0.000 0.847 60 A HN 0.245 nan 8.150 nan 0.000 0.449 61 F N 0.868 120.911 119.950 0.155 0.000 2.102 61 F HA -0.030 4.497 4.527 0.000 0.000 0.298 61 F C 2.698 178.568 175.800 0.116 0.000 1.105 61 F CA 1.113 59.234 58.000 0.202 0.000 1.239 61 F CB -1.084 38.046 39.000 0.216 0.000 0.991 61 F HN 0.269 nan 8.300 nan 0.000 0.474 62 G N -0.507 108.452 108.800 0.265 0.000 2.476 62 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 62 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 62 G C 1.866 176.767 174.900 0.003 0.000 1.164 62 G CA 1.380 46.517 45.100 0.061 0.000 0.768 62 G HN 0.374 nan 8.290 nan 0.000 0.560 63 S N 0.238 115.941 115.700 0.005 0.000 2.368 63 S HA -0.129 4.341 4.470 0.000 0.000 0.225 63 S C 2.545 177.112 174.600 -0.055 0.000 1.030 63 S CA 1.753 59.943 58.200 -0.017 0.000 0.999 63 S CB -0.572 62.641 63.200 0.021 0.000 0.844 63 S HN 0.494 nan 8.310 nan 0.000 0.459 64 T N 2.608 117.122 114.554 -0.067 0.000 2.665 64 T HA -0.145 4.205 4.350 0.000 0.000 0.268 64 T C 2.152 176.714 174.700 -0.231 0.000 1.035 64 T CA 1.400 63.368 62.100 -0.220 0.000 1.151 64 T CB -0.628 68.000 68.868 -0.399 0.000 0.862 64 T HN 0.490 nan 8.240 nan 0.000 0.438 65 A N 1.037 123.791 122.820 -0.110 0.000 1.908 65 A HA -0.050 4.270 4.320 0.000 0.000 0.218 65 A C 2.309 179.774 177.584 -0.197 0.000 1.181 65 A CA 1.390 53.350 52.037 -0.130 0.000 0.627 65 A CB -0.841 18.121 19.000 -0.063 0.000 0.818 65 A HN 0.539 nan 8.150 nan 0.000 0.445 66 I N -0.263 120.228 120.570 -0.132 0.000 2.361 66 I HA -0.245 3.925 4.170 0.000 0.000 0.251 66 I C 2.224 178.298 176.117 -0.072 0.000 1.133 66 I CA 0.937 62.175 61.300 -0.102 0.000 1.413 66 I CB -0.239 37.731 38.000 -0.051 0.000 1.073 66 I HN 0.302 nan 8.210 nan 0.000 0.424 67 L N -0.036 121.135 121.223 -0.087 0.000 2.109 67 L HA -0.165 4.175 4.340 0.000 0.000 0.207 67 L C 2.459 179.283 176.870 -0.077 0.000 1.086 67 L CA 1.227 56.034 54.840 -0.055 0.000 0.760 67 L CB -0.437 41.540 42.059 -0.135 0.000 0.910 67 L HN 0.182 nan 8.230 nan 0.000 0.437 68 I N -0.001 120.463 120.570 -0.177 0.000 2.226 68 I HA -0.291 3.879 4.170 0.000 0.000 0.245 68 I C 2.378 178.395 176.117 -0.167 0.000 1.100 68 I CA 1.511 62.681 61.300 -0.218 0.000 1.374 68 I CB -0.199 37.714 38.000 -0.144 0.000 1.057 68 I HN 0.097 nan 8.210 nan 0.000 0.413 69 I N 0.066 120.527 120.570 -0.182 0.000 2.142 69 I HA -0.301 3.869 4.170 0.000 0.000 0.240 69 I C 2.399 178.495 176.117 -0.036 0.000 1.078 69 I CA 1.563 62.767 61.300 -0.161 0.000 1.343 69 I CB -0.341 37.499 38.000 -0.266 0.000 1.046 69 I HN 0.162 nan 8.210 nan 0.000 0.405 70 L N -0.783 120.460 121.223 0.033 0.000 2.141 70 L HA -0.205 4.135 4.340 0.000 0.000 0.209 70 L C 2.470 179.386 176.870 0.078 0.000 1.094 70 L CA 1.198 56.119 54.840 0.135 0.000 0.763 70 L CB -0.421 41.737 42.059 0.165 0.000 0.908 70 L HN 0.144 nan 8.230 nan 0.000 0.437 71 F N 0.516 120.411 119.950 -0.093 0.000 2.113 71 F HA -0.190 4.337 4.527 0.000 0.000 0.297 71 F C 2.536 178.277 175.800 -0.098 0.000 1.103 71 F CA 1.357 59.303 58.000 -0.089 0.000 1.248 71 F CB -0.472 38.413 39.000 -0.191 0.000 0.999 71 F HN 0.132 nan 8.300 nan 0.000 0.475 72 N N -0.202 118.480 118.700 -0.030 0.000 2.223 72 N HA -0.184 4.556 4.740 0.000 0.000 0.185 72 N C 1.925 177.411 175.510 -0.039 0.000 1.016 72 N CA 1.395 54.402 53.050 -0.071 0.000 0.863 72 N CB -0.276 38.171 38.487 -0.067 0.000 0.983 72 N HN 0.330 nan 8.380 nan 0.000 0.429 73 M N 0.539 120.141 119.600 0.003 0.000 2.132 73 M HA -0.077 4.403 4.480 0.000 0.000 0.263 73 M C 2.316 178.687 176.300 0.119 0.000 1.065 73 M CA 1.232 56.563 55.300 0.052 0.000 1.122 73 M CB -0.161 32.476 32.600 0.062 0.000 1.365 73 M HN 0.102 nan 8.290 nan 0.000 0.411 74 A N 0.232 123.092 122.820 0.066 0.000 1.972 74 A HA -0.025 4.295 4.320 0.000 0.000 0.219 74 A C 2.319 179.424 177.584 -0.798 0.000 1.169 74 A CA 1.703 53.614 52.037 -0.210 0.000 0.635 74 A CB -0.845 17.883 19.000 -0.454 0.000 0.810 74 A HN 0.502 nan 8.150 nan 0.000 0.446 75 A N -0.345 121.957 122.820 -0.863 0.000 1.933 75 A HA -0.186 4.134 4.320 0.000 0.000 0.218 75 A C 1.951 179.261 177.584 -0.456 0.000 1.175 75 A CA 1.623 53.062 52.037 -0.996 0.000 0.628 75 A CB -0.462 18.313 19.000 -0.375 0.000 0.814 75 A HN 0.621 nan 8.150 nan 0.000 0.444 76 E N -0.352 119.721 120.200 -0.211 0.000 2.077 76 E HA -0.126 4.224 4.350 0.000 0.000 0.193 76 E C 1.439 178.019 176.600 -0.033 0.000 0.989 76 E CA 1.669 58.036 56.400 -0.055 0.000 0.800 76 E CB -0.147 29.565 29.700 0.020 0.000 0.746 76 E HN 0.597 nan 8.360 nan 0.000 0.452 77 V N -1.558 118.331 119.914 -0.042 0.000 3.331 77 V HA 0.091 4.211 4.120 0.000 0.000 0.332 77 V C 0.531 176.638 176.094 0.022 0.000 1.341 77 V CA 0.144 62.457 62.300 0.023 0.000 1.218 77 V CB -0.740 31.131 31.823 0.081 0.000 1.152 77 V HN 0.385 nan 8.190 nan 0.000 0.445 78 H N 0.714 119.651 119.070 -0.222 0.000 2.741 78 H HA -0.285 4.271 4.556 0.000 0.000 0.305 78 H C 0.358 175.647 175.328 -0.065 0.000 1.169 78 H CA 0.968 56.897 56.048 -0.199 0.000 1.144 78 H CB -1.270 28.475 29.762 -0.029 0.000 1.397 78 H HN 0.708 nan 8.280 nan 0.000 0.409 79 F N -1.808 118.030 119.950 -0.188 0.000 3.006 79 F HA -0.256 4.271 4.527 0.000 0.000 0.289 79 F C 0.951 176.648 175.800 -0.172 0.000 0.772 79 F CA 1.482 59.326 58.000 -0.260 0.000 1.162 79 F CB -1.485 37.297 39.000 -0.362 0.000 1.382 79 F HN 0.388 nan 8.300 nan 0.000 0.406 80 D N 2.203 122.633 120.400 0.051 0.000 2.339 80 D HA 0.118 4.758 4.640 0.000 0.000 0.256 80 D C -0.991 175.370 176.300 0.103 0.000 1.214 80 D CA -1.798 52.256 54.000 0.090 0.000 0.877 80 D CB 1.207 42.081 40.800 0.123 0.000 1.111 80 D HN -0.013 nan 8.370 nan 0.000 0.478 81 P HA -0.184 nan 4.420 nan 0.000 0.213 81 P C 1.759 179.230 177.300 0.285 0.000 1.170 81 P CA 0.486 63.653 63.100 0.111 0.000 0.898 81 P CB 0.317 32.097 31.700 0.133 0.000 0.787 82 L N -0.251 121.143 121.223 0.284 0.000 2.046 82 L HA -0.154 4.186 4.340 0.000 0.000 0.208 82 L C 2.413 179.441 176.870 0.264 0.000 1.077 82 L CA 1.982 57.014 54.840 0.319 0.000 0.747 82 L CB -1.398 40.769 42.059 0.179 0.000 0.896 82 L HN -0.157 nan 8.230 nan 0.000 0.432 83 Q N -1.250 118.662 119.800 0.187 0.000 2.167 83 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 83 Q C 2.129 178.219 176.000 0.150 0.000 0.970 83 Q CA 1.510 57.395 55.803 0.137 0.000 0.855 83 Q CB -0.594 28.205 28.738 0.101 0.000 0.911 83 Q HN 0.559 nan 8.270 nan 0.000 0.438 84 F N 0.600 120.566 119.950 0.026 0.000 2.026 84 F HA -0.265 4.262 4.527 0.000 0.000 0.296 84 F C 1.834 177.663 175.800 0.049 0.000 1.133 84 F CA 1.438 59.422 58.000 -0.028 0.000 1.188 84 F CB -0.489 38.388 39.000 -0.204 0.000 0.968 84 F HN -0.035 nan 8.300 nan 0.000 0.476 85 F N 0.630 120.726 119.950 0.244 0.000 2.120 85 F HA -0.223 4.304 4.527 0.000 0.000 0.300 85 F C 2.737 178.547 175.800 0.016 0.000 1.095 85 F CA 2.031 60.087 58.000 0.092 0.000 1.249 85 F CB -0.986 38.067 39.000 0.088 0.000 0.995 85 F HN -0.049 nan 8.300 nan 0.000 0.480 86 R N 0.613 121.244 120.500 0.219 0.000 2.070 86 R HA -0.167 4.173 4.340 0.000 0.000 0.233 86 R C 1.572 177.937 176.300 0.108 0.000 1.137 86 R CA 1.865 58.034 56.100 0.115 0.000 0.945 86 R CB -0.366 29.978 30.300 0.073 0.000 0.845 86 R HN 0.346 nan 8.270 nan 0.000 0.430 87 Q N -0.329 119.527 119.800 0.094 0.000 2.280 87 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 87 Q C 1.156 177.325 176.000 0.281 0.000 0.903 87 Q CA -0.215 55.686 55.803 0.163 0.000 0.948 87 Q CB 0.143 28.914 28.738 0.054 0.000 1.058 87 Q HN 0.301 nan 8.270 nan 0.000 0.493 88 F N 0.740 120.679 119.950 -0.019 0.000 2.065 88 F HA -0.286 4.241 4.527 0.000 0.000 0.298 88 F C 1.455 177.325 175.800 0.117 0.000 1.112 88 F CA 1.483 59.387 58.000 -0.160 0.000 1.212 88 F CB -0.013 38.862 39.000 -0.208 0.000 0.975 88 F HN 0.073 nan 8.300 nan 0.000 0.476 89 F N -0.263 119.722 119.950 0.059 0.000 2.154 89 F HA -0.274 4.253 4.527 0.000 0.000 0.301 89 F C 2.246 177.836 175.800 -0.350 0.000 1.087 89 F CA 0.876 58.639 58.000 -0.395 0.000 1.274 89 F CB -1.472 37.010 39.000 -0.863 0.000 1.009 89 F HN 0.217 nan 8.300 nan 0.000 0.485 90 W N 0.103 121.513 121.300 0.183 0.000 2.905 90 W HA 0.146 4.806 4.660 0.000 0.000 0.251 90 W C 0.387 176.971 176.519 0.109 0.000 1.305 90 W CA 0.040 57.546 57.345 0.267 0.000 1.465 90 W CB -0.244 29.378 29.460 0.269 0.000 1.122 90 W HN -0.179 nan 8.180 nan 0.000 0.659 91 L N 0.515 121.815 121.223 0.128 0.000 2.397 91 L HA 0.525 4.865 4.340 0.000 0.000 0.271 91 L C 0.730 177.540 176.870 -0.099 0.000 1.148 91 L CA 0.154 54.987 54.840 -0.011 0.000 0.825 91 L CB 0.325 42.256 42.059 -0.214 0.000 1.117 91 L HN -0.239 nan 8.230 nan 0.000 0.456 92 G N 2.412 111.192 108.800 -0.032 0.000 2.692 92 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 92 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 92 G C -2.142 172.660 174.900 -0.163 0.000 1.423 92 G CA -0.541 44.420 45.100 -0.232 0.000 0.843 92 G HN 0.324 nan 8.290 nan 0.000 0.486 93 L N 1.021 122.143 121.223 -0.167 0.000 2.324 93 L HA 0.694 5.034 4.340 0.000 0.000 0.274 93 L C -1.484 175.464 176.870 0.130 0.000 1.012 93 L CA -1.550 53.352 54.840 0.103 0.000 0.859 93 L CB 0.037 42.209 42.059 0.188 0.000 1.224 93 L HN 0.460 nan 8.230 nan 0.000 0.429 94 Y N 5.759 126.182 120.300 0.205 0.000 2.376 94 Y HA 0.635 5.185 4.550 0.000 0.000 0.325 94 Y C -1.880 173.928 175.900 -0.154 0.000 1.199 94 Y CA -2.186 55.916 58.100 0.003 0.000 1.206 94 Y CB 0.307 38.767 38.460 0.001 0.000 1.229 94 Y HN 0.521 nan 8.280 nan 0.000 0.480 95 P HA 0.020 nan 4.420 nan 0.000 0.272 95 P C -2.623 174.618 177.300 -0.098 0.000 1.254 95 P CA -1.332 61.384 63.100 -0.640 0.000 0.795 95 P CB -0.230 30.791 31.700 -1.131 0.000 1.022 96 P HA 0.048 nan 4.420 nan 0.000 0.260 96 P C 0.546 177.848 177.300 0.003 0.000 1.185 96 P CA 0.424 63.593 63.100 0.116 0.000 0.763 96 P CB 0.283 32.149 31.700 0.276 0.000 0.776 97 K N 2.429 122.827 120.400 -0.003 0.000 2.211 97 K HA -0.004 4.316 4.320 0.000 0.000 0.203 97 K C 1.192 177.717 176.600 -0.124 0.000 1.050 97 K CA 0.952 57.207 56.287 -0.054 0.000 0.945 97 K CB -0.043 32.432 32.500 -0.041 0.000 0.732 97 K HN 0.579 nan 8.250 nan 0.000 0.451 98 A N 0.323 122.996 122.820 -0.244 0.000 2.269 98 A HA 0.318 4.638 4.320 0.000 0.000 0.319 98 A C -0.725 176.500 177.584 -0.599 0.000 1.110 98 A CA -0.464 51.306 52.037 -0.446 0.000 0.847 98 A CB 0.777 19.425 19.000 -0.588 0.000 1.161 98 A HN 0.066 nan 8.150 nan 0.000 0.497 99 Q N 0.408 119.938 119.800 -0.449 0.000 2.389 99 Q HA 0.376 4.716 4.340 0.000 0.000 0.244 99 Q C -1.466 174.346 176.000 -0.313 0.000 1.056 99 Q CA 0.449 56.079 55.803 -0.288 0.000 0.908 99 Q CB -0.102 28.552 28.738 -0.139 0.000 1.273 99 Q HN 0.600 nan 8.270 nan 0.000 0.471 100 Y N 2.595 122.936 120.300 0.069 0.000 2.524 100 Y HA 0.349 4.899 4.550 0.000 0.000 0.266 100 Y C 1.556 177.501 175.900 0.076 0.000 1.180 100 Y CA 0.062 58.209 58.100 0.079 0.000 1.244 100 Y CB 0.026 38.552 38.460 0.109 0.000 1.125 100 Y HN 0.845 nan 8.280 nan 0.000 0.524 101 G N 0.818 109.689 108.800 0.118 0.000 2.622 101 G HA2 -0.356 3.604 3.960 0.000 0.000 0.307 101 G HA3 -0.356 3.604 3.960 0.000 0.000 0.307 101 G C 0.905 175.833 174.900 0.047 0.000 1.226 101 G CA 0.603 45.733 45.100 0.049 0.000 0.997 101 G HN 0.117 nan 8.290 nan 0.000 0.551 102 M N 2.958 122.568 119.600 0.016 0.000 2.453 102 M HA 0.275 4.755 4.480 0.000 0.000 0.239 102 M C 1.485 177.936 176.300 0.253 0.000 1.151 102 M CA 0.400 55.685 55.300 -0.025 0.000 0.989 102 M CB -0.479 32.054 32.600 -0.112 0.000 1.548 102 M HN 0.729 nan 8.290 nan 0.000 0.479 103 G N 0.816 109.782 108.800 0.278 0.000 2.432 103 G HA2 0.417 4.377 3.960 0.000 0.000 0.257 103 G HA3 0.417 4.377 3.960 0.000 0.000 0.257 103 G C -0.016 175.036 174.900 0.252 0.000 1.238 103 G CA -0.577 44.659 45.100 0.226 0.000 0.838 103 G HN 0.340 nan 8.290 nan 0.000 0.547 104 I N 4.133 124.777 120.570 0.123 0.000 2.769 104 I HA 0.011 4.181 4.170 0.000 0.000 0.285 104 I C -1.297 174.739 176.117 -0.135 0.000 1.173 104 I CA -0.940 60.359 61.300 -0.001 0.000 1.389 104 I CB 0.652 38.625 38.000 -0.046 0.000 1.404 104 I HN 0.297 nan 8.210 nan 0.000 0.544 105 P HA 0.149 nan 4.420 nan 0.000 0.271 105 P C -2.464 174.627 177.300 -0.348 0.000 1.218 105 P CA -1.228 61.684 63.100 -0.313 0.000 0.780 105 P CB -0.286 31.405 31.700 -0.015 0.000 0.901 106 P HA 0.066 nan 4.420 nan 0.000 0.268 106 P C 1.236 178.340 177.300 -0.327 0.000 1.208 106 P CA -0.055 62.820 63.100 -0.376 0.000 0.777 106 P CB 0.831 32.244 31.700 -0.478 0.000 0.875 107 L N 1.538 122.619 121.223 -0.236 0.000 2.081 107 L HA -0.234 4.106 4.340 0.000 0.000 0.212 107 L C 2.678 179.590 176.870 0.069 0.000 1.080 107 L CA 1.693 56.364 54.840 -0.282 0.000 0.754 107 L CB -1.030 40.792 42.059 -0.395 0.000 0.893 107 L HN 0.621 nan 8.230 nan 0.000 0.433 108 H N -2.300 116.859 119.070 0.148 0.000 2.529 108 H HA -0.037 4.519 4.556 0.000 0.000 0.277 108 H C 0.237 175.695 175.328 0.217 0.000 0.999 108 H CA 0.846 57.033 56.048 0.231 0.000 1.256 108 H CB -0.039 29.828 29.762 0.175 0.000 1.402 108 H HN 0.233 nan 8.280 nan 0.000 0.566 109 D N -0.474 119.774 120.400 -0.254 0.000 2.886 109 D HA 0.260 4.900 4.640 0.000 0.000 0.355 109 D C 1.013 177.373 176.300 0.101 0.000 1.274 109 D CA 0.298 54.294 54.000 -0.007 0.000 0.836 109 D CB -0.198 40.619 40.800 0.028 0.000 1.109 109 D HN 0.584 nan 8.370 nan 0.000 0.488 110 G N -0.051 108.848 108.800 0.164 0.000 2.238 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 110 G C 1.348 176.358 174.900 0.182 0.000 0.996 110 G CA 0.255 45.496 45.100 0.234 0.000 0.632 110 G HN 0.556 nan 8.290 nan 0.000 0.503 111 G N 0.153 108.952 108.800 -0.001 0.000 2.529 111 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 111 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 111 G C 1.470 176.305 174.900 -0.110 0.000 1.177 111 G CA 1.601 46.604 45.100 -0.162 0.000 0.773 111 G HN 0.602 nan 8.290 nan 0.000 0.573 112 W N -0.915 120.438 121.300 0.088 0.000 2.425 112 W HA 0.114 4.774 4.660 0.000 0.000 0.277 112 W C 2.255 178.824 176.519 0.083 0.000 1.231 112 W CA 0.036 57.428 57.345 0.079 0.000 1.248 112 W CB -0.152 29.370 29.460 0.104 0.000 1.117 112 W HN 0.365 nan 8.180 nan 0.000 0.568 113 W N -0.153 121.285 121.300 0.229 0.000 2.407 113 W HA -0.141 4.519 4.660 0.000 0.000 0.305 113 W C 2.047 178.638 176.519 0.120 0.000 1.196 113 W CA 0.946 58.411 57.345 0.200 0.000 1.311 113 W CB -0.785 28.787 29.460 0.185 0.000 1.135 113 W HN -0.247 nan 8.180 nan 0.000 0.514 114 L N 0.918 122.070 121.223 -0.119 0.000 2.083 114 L HA -0.233 4.107 4.340 0.000 0.000 0.209 114 L C 2.344 179.026 176.870 -0.314 0.000 1.083 114 L CA 1.842 56.413 54.840 -0.448 0.000 0.752 114 L CB -1.168 40.650 42.059 -0.401 0.000 0.899 114 L HN 0.072 nan 8.230 nan 0.000 0.433 115 M N -1.189 118.345 119.600 -0.109 0.000 2.084 115 M HA -0.224 4.256 4.480 0.000 0.000 0.259 115 M C 2.351 178.742 176.300 0.151 0.000 1.072 115 M CA 2.087 57.433 55.300 0.077 0.000 1.107 115 M CB -1.191 31.539 32.600 0.216 0.000 1.299 115 M HN 0.359 nan 8.290 nan 0.000 0.413 116 A N 0.304 123.135 122.820 0.018 0.000 1.940 116 A HA -0.079 4.241 4.320 0.000 0.000 0.219 116 A C 2.343 179.835 177.584 -0.155 0.000 1.176 116 A CA 2.098 54.048 52.037 -0.145 0.000 0.631 116 A CB -1.508 17.172 19.000 -0.534 0.000 0.814 116 A HN 0.602 nan 8.150 nan 0.000 0.446 117 G N 0.047 108.690 108.800 -0.261 0.000 2.480 117 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 117 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 117 G C 1.482 176.246 174.900 -0.225 0.000 1.200 117 G CA 1.275 46.200 45.100 -0.291 0.000 0.782 117 G HN 0.550 nan 8.290 nan 0.000 0.554 118 L N -0.140 120.919 121.223 -0.274 0.000 2.013 118 L HA -0.003 4.337 4.340 0.000 0.000 0.212 118 L C 2.599 179.213 176.870 -0.426 0.000 1.073 118 L CA 1.725 56.357 54.840 -0.347 0.000 0.753 118 L CB -0.854 40.953 42.059 -0.420 0.000 0.890 118 L HN 0.204 nan 8.230 nan 0.000 0.432 119 F N -0.828 119.041 119.950 -0.134 0.000 2.134 119 F HA -0.221 4.306 4.527 0.000 0.000 0.299 119 F C 2.625 178.354 175.800 -0.117 0.000 1.097 119 F CA 1.940 59.885 58.000 -0.092 0.000 1.264 119 F CB -0.616 38.379 39.000 -0.008 0.000 1.001 119 F HN 0.168 nan 8.300 nan 0.000 0.479 120 M N -0.321 119.299 119.600 0.033 0.000 2.149 120 M HA -0.221 4.259 4.480 0.000 0.000 0.261 120 M C 1.941 178.206 176.300 -0.058 0.000 1.064 120 M CA 1.993 57.300 55.300 0.011 0.000 1.102 120 M CB -0.531 32.108 32.600 0.065 0.000 1.369 120 M HN 0.094 nan 8.290 nan 0.000 0.408 121 T N 1.914 116.390 114.554 -0.130 0.000 2.684 121 T HA -0.156 4.194 4.350 0.000 0.000 0.267 121 T C 1.768 176.333 174.700 -0.225 0.000 1.036 121 T CA 1.773 63.771 62.100 -0.171 0.000 1.148 121 T CB -0.415 68.331 68.868 -0.204 0.000 0.863 121 T HN 0.436 nan 8.240 nan 0.000 0.436 122 L N 0.792 121.784 121.223 -0.386 0.000 2.093 122 L HA -0.069 4.271 4.340 0.000 0.000 0.208 122 L C 2.888 179.482 176.870 -0.459 0.000 1.085 122 L CA 1.056 55.506 54.840 -0.651 0.000 0.755 122 L CB -0.661 40.577 42.059 -1.368 0.000 0.904 122 L HN 0.291 nan 8.230 nan 0.000 0.435 123 S N 0.406 115.976 115.700 -0.217 0.000 2.359 123 S HA -0.180 4.290 4.470 0.000 0.000 0.224 123 S C 2.034 176.740 174.600 0.178 0.000 1.035 123 S CA 1.265 59.528 58.200 0.104 0.000 1.018 123 S CB -0.210 63.062 63.200 0.120 0.000 0.876 123 S HN 0.314 nan 8.310 nan 0.000 0.448 124 L N 0.708 121.988 121.223 0.096 0.000 2.046 124 L HA -0.025 4.315 4.340 0.000 0.000 0.208 124 L C 2.897 179.893 176.870 0.211 0.000 1.077 124 L CA 1.407 56.348 54.840 0.169 0.000 0.747 124 L CB -1.443 40.633 42.059 0.028 0.000 0.896 124 L HN 0.530 nan 8.230 nan 0.000 0.432 125 G N 0.090 108.934 108.800 0.074 0.000 2.480 125 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 125 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 125 G C 1.693 176.738 174.900 0.242 0.000 1.200 125 G CA 1.032 46.189 45.100 0.095 0.000 0.782 125 G HN 0.474 nan 8.290 nan 0.000 0.554 126 S N -0.353 115.483 115.700 0.227 0.000 2.402 126 S HA -0.177 4.293 4.470 0.000 0.000 0.233 126 S C 1.929 176.730 174.600 0.335 0.000 1.030 126 S CA 1.205 59.583 58.200 0.296 0.000 1.003 126 S CB -0.490 62.941 63.200 0.386 0.000 0.813 126 S HN 0.635 nan 8.310 nan 0.000 0.477 127 W N 0.689 122.162 121.300 0.288 0.000 2.418 127 W HA -0.056 4.604 4.660 0.000 0.000 0.292 127 W C 1.895 178.660 176.519 0.410 0.000 1.213 127 W CA 0.667 58.214 57.345 0.338 0.000 1.283 127 W CB -0.440 29.240 29.460 0.366 0.000 1.119 127 W HN 0.439 nan 8.180 nan 0.000 0.542 128 W N 1.367 122.893 121.300 0.377 0.000 2.338 128 W HA -0.227 4.433 4.660 0.000 0.000 0.304 128 W C 2.313 178.896 176.519 0.107 0.000 1.212 128 W CA 2.665 60.157 57.345 0.245 0.000 1.264 128 W CB -0.838 28.596 29.460 -0.043 0.000 1.142 128 W HN -0.255 nan 8.180 nan 0.000 0.512 129 I N 0.229 120.932 120.570 0.221 0.000 2.163 129 I HA -0.363 3.807 4.170 0.000 0.000 0.243 129 I C 2.714 178.820 176.117 -0.018 0.000 1.085 129 I CA 1.946 63.304 61.300 0.095 0.000 1.347 129 I CB -0.786 37.326 38.000 0.186 0.000 1.044 129 I HN -0.007 nan 8.210 nan 0.000 0.408 130 R N 0.900 121.343 120.500 -0.096 0.000 2.091 130 R HA -0.160 4.180 4.340 0.000 0.000 0.238 130 R C 2.272 178.396 176.300 -0.293 0.000 1.136 130 R CA 1.641 57.613 56.100 -0.213 0.000 0.959 130 R CB -0.279 29.731 30.300 -0.484 0.000 0.856 130 R HN 0.159 nan 8.270 nan 0.000 0.437 131 V N 0.367 120.060 119.914 -0.367 0.000 2.427 131 V HA -0.233 3.887 4.120 0.000 0.000 0.248 131 V C 1.917 177.837 176.094 -0.290 0.000 1.051 131 V CA 1.809 63.933 62.300 -0.293 0.000 1.048 131 V CB -0.580 31.147 31.823 -0.160 0.000 0.666 131 V HN 0.418 nan 8.190 nan 0.000 0.456 132 Y N 1.026 120.985 120.300 -0.567 0.000 2.153 132 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 132 Y C 2.771 178.511 175.900 -0.267 0.000 1.127 132 Y CA 1.875 59.638 58.100 -0.562 0.000 1.131 132 Y CB -0.233 37.666 38.460 -0.934 0.000 0.995 132 Y HN 0.241 nan 8.280 nan 0.000 0.505 133 S N 0.767 116.473 115.700 0.010 0.000 2.353 133 S HA -0.214 4.256 4.470 0.000 0.000 0.222 133 S C 1.954 176.443 174.600 -0.185 0.000 1.035 133 S CA 1.327 59.582 58.200 0.091 0.000 1.025 133 S CB -0.382 63.014 63.200 0.326 0.000 0.902 133 S HN 0.358 nan 8.310 nan 0.000 0.440 134 R N 1.445 121.782 120.500 -0.271 0.000 2.127 134 R HA 0.019 4.359 4.340 0.000 0.000 0.238 134 R C 2.430 178.500 176.300 -0.383 0.000 1.134 134 R CA 1.322 57.176 56.100 -0.411 0.000 0.975 134 R CB -1.199 28.884 30.300 -0.361 0.000 0.865 134 R HN 0.497 nan 8.270 nan 0.000 0.447 135 A N 1.040 123.661 122.820 -0.331 0.000 1.873 135 A HA -0.114 4.207 4.320 0.000 0.000 0.215 135 A C 2.189 179.575 177.584 -0.329 0.000 1.186 135 A CA 0.930 52.787 52.037 -0.301 0.000 0.616 135 A CB -0.260 18.564 19.000 -0.294 0.000 0.823 135 A HN 0.108 nan 8.150 nan 0.000 0.442 136 R N -0.286 119.990 120.500 -0.372 0.000 2.081 136 R HA -0.083 4.257 4.340 0.000 0.000 0.235 136 R C 2.406 178.471 176.300 -0.392 0.000 1.131 136 R CA 1.363 57.284 56.100 -0.297 0.000 0.960 136 R CB -1.045 29.147 30.300 -0.181 0.000 0.856 136 R HN 0.527 nan 8.270 nan 0.000 0.436 137 A N 0.940 123.336 122.820 -0.707 0.000 1.940 137 A HA -0.096 4.224 4.320 0.000 0.000 0.219 137 A C 2.107 179.346 177.584 -0.575 0.000 1.176 137 A CA 1.150 52.555 52.037 -1.054 0.000 0.631 137 A CB -0.370 17.731 19.000 -1.498 0.000 0.814 137 A HN 0.219 nan 8.150 nan 0.000 0.446 138 L N -1.189 119.776 121.223 -0.430 0.000 2.592 138 L HA 0.253 4.593 4.340 0.000 0.000 0.227 138 L C 1.347 178.089 176.870 -0.212 0.000 1.127 138 L CA 0.425 55.089 54.840 -0.293 0.000 0.884 138 L CB 0.023 41.928 42.059 -0.258 0.000 1.065 138 L HN 0.565 nan 8.230 nan 0.000 0.457 139 G N 0.911 109.582 108.800 -0.214 0.000 2.212 139 G HA2 -0.247 3.713 3.960 0.000 0.000 0.255 139 G HA3 -0.247 3.713 3.960 0.000 0.000 0.255 139 G C -0.193 174.633 174.900 -0.124 0.000 1.062 139 G CA -0.061 44.951 45.100 -0.147 0.000 0.815 139 G HN 0.225 nan 8.290 nan 0.000 0.497 140 L N -0.431 120.704 121.223 -0.147 0.000 2.313 140 L HA 0.811 5.151 4.340 0.000 0.000 0.268 140 L C 1.363 178.164 176.870 -0.115 0.000 1.010 140 L CA -0.817 53.956 54.840 -0.112 0.000 0.814 140 L CB 1.480 43.468 42.059 -0.118 0.000 1.304 140 L HN 0.236 nan 8.230 nan 0.000 0.441 141 G N -0.805 107.962 108.800 -0.054 0.000 2.636 141 G HA2 0.300 4.260 3.960 0.000 0.000 0.246 141 G HA3 0.300 4.260 3.960 0.000 0.000 0.246 141 G C 0.590 175.393 174.900 -0.161 0.000 1.216 141 G CA 0.112 45.152 45.100 -0.100 0.000 0.854 141 G HN 0.711 nan 8.290 nan 0.000 0.572 142 T N -2.496 111.911 114.554 -0.244 0.000 3.223 142 T HA 0.154 4.504 4.350 0.000 0.000 0.259 142 T C 1.298 176.018 174.700 0.033 0.000 1.015 142 T CA 0.023 62.045 62.100 -0.130 0.000 0.908 142 T CB -0.328 68.523 68.868 -0.027 0.000 1.054 142 T HN 0.552 nan 8.240 nan 0.000 0.567 143 H N 1.252 120.395 119.070 0.122 0.000 2.390 143 H HA 0.018 4.574 4.556 0.000 0.000 0.298 143 H C 1.884 177.457 175.328 0.409 0.000 1.106 143 H CA 1.987 58.096 56.048 0.101 0.000 1.297 143 H CB -0.412 29.156 29.762 -0.323 0.000 1.375 143 H HN 0.389 nan 8.280 nan 0.000 0.509 144 I N 0.189 120.966 120.570 0.345 0.000 2.202 144 I HA -0.251 3.919 4.170 0.000 0.000 0.242 144 I C 2.678 178.949 176.117 0.257 0.000 1.091 144 I CA 0.930 62.425 61.300 0.325 0.000 1.368 144 I CB -0.431 37.665 38.000 0.160 0.000 1.058 144 I HN 0.347 nan 8.210 nan 0.000 0.410 145 A N 0.161 123.002 122.820 0.036 0.000 1.978 145 A HA -0.237 4.083 4.320 0.000 0.000 0.220 145 A C 1.967 179.524 177.584 -0.046 0.000 1.170 145 A CA 1.497 53.426 52.037 -0.181 0.000 0.636 145 A CB -1.084 17.578 19.000 -0.563 0.000 0.810 145 A HN 0.573 nan 8.150 nan 0.000 0.448 146 W N -0.459 121.178 121.300 0.563 0.000 2.436 146 W HA -0.023 4.637 4.660 0.000 0.000 0.284 146 W C 2.196 179.069 176.519 0.589 0.000 1.225 146 W CA 1.015 58.733 57.345 0.621 0.000 1.271 146 W CB -0.257 29.549 29.460 0.577 0.000 1.114 146 W HN 0.525 nan 8.180 nan 0.000 0.559 147 N N -0.369 118.732 118.700 0.669 0.000 2.188 147 N HA -0.221 4.519 4.740 0.000 0.000 0.184 147 N C 1.738 177.451 175.510 0.340 0.000 1.018 147 N CA 1.282 54.507 53.050 0.291 0.000 0.858 147 N CB -0.456 38.125 38.487 0.157 0.000 0.989 147 N HN -0.055 nan 8.380 nan 0.000 0.426 148 F N 1.457 121.553 119.950 0.243 0.000 2.146 148 F HA 0.115 4.642 4.527 0.000 0.000 0.298 148 F C 2.178 178.155 175.800 0.295 0.000 1.096 148 F CA 1.087 59.246 58.000 0.264 0.000 1.275 148 F CB -1.071 38.107 39.000 0.297 0.000 1.008 148 F HN 0.108 nan 8.300 nan 0.000 0.480 149 A N 0.596 123.593 122.820 0.294 0.000 1.917 149 A HA -0.160 4.160 4.320 0.000 0.000 0.219 149 A C 2.502 180.113 177.584 0.044 0.000 1.182 149 A CA 2.319 54.321 52.037 -0.058 0.000 0.633 149 A CB -1.601 17.325 19.000 -0.123 0.000 0.819 149 A HN 0.492 nan 8.150 nan 0.000 0.448 150 A N -0.432 122.491 122.820 0.172 0.000 1.940 150 A HA 0.129 4.449 4.320 0.000 0.000 0.219 150 A C 2.470 180.186 177.584 0.219 0.000 1.176 150 A CA 2.196 54.346 52.037 0.188 0.000 0.631 150 A CB -0.893 18.177 19.000 0.116 0.000 0.814 150 A HN 1.096 nan 8.150 nan 0.000 0.446 151 A N -0.150 122.794 122.820 0.207 0.000 1.897 151 A HA 0.014 4.334 4.320 0.000 0.000 0.215 151 A C 2.080 179.766 177.584 0.169 0.000 1.181 151 A CA 1.318 53.502 52.037 0.245 0.000 0.620 151 A CB -0.547 18.656 19.000 0.339 0.000 0.821 151 A HN 0.475 nan 8.150 nan 0.000 0.443 152 I N -1.693 118.880 120.570 0.005 0.000 2.286 152 I HA -0.237 3.933 4.170 0.000 0.000 0.248 152 I C 2.322 178.421 176.117 -0.030 0.000 1.115 152 I CA 1.470 62.710 61.300 -0.099 0.000 1.392 152 I CB -0.327 37.492 38.000 -0.301 0.000 1.065 152 I HN 0.418 nan 8.210 nan 0.000 0.418 153 F N 1.200 121.103 119.950 -0.079 0.000 2.186 153 F HA -0.264 4.263 4.527 0.000 0.000 0.299 153 F C 2.204 178.003 175.800 -0.002 0.000 1.090 153 F CA 1.127 59.096 58.000 -0.052 0.000 1.307 153 F CB -0.486 38.499 39.000 -0.025 0.000 1.019 153 F HN 0.017 nan 8.300 nan 0.000 0.489 154 F N 0.686 120.547 119.950 -0.148 0.000 2.065 154 F HA -0.242 4.285 4.527 0.000 0.000 0.298 154 F C 2.217 177.882 175.800 -0.225 0.000 1.112 154 F CA 2.025 59.916 58.000 -0.181 0.000 1.212 154 F CB -1.165 37.814 39.000 -0.034 0.000 0.975 154 F HN -0.148 nan 8.300 nan 0.000 0.476 155 V N 1.066 120.660 119.914 -0.533 0.000 2.287 155 V HA -0.335 3.785 4.120 0.000 0.000 0.248 155 V C 2.679 178.497 176.094 -0.460 0.000 1.053 155 V CA 2.076 64.055 62.300 -0.535 0.000 1.027 155 V CB -0.955 30.710 31.823 -0.263 0.000 0.646 155 V HN 0.410 nan 8.190 nan 0.000 0.447 156 L N -0.750 120.246 121.223 -0.379 0.000 2.129 156 L HA -0.251 4.089 4.340 0.000 0.000 0.212 156 L C 2.659 179.298 176.870 -0.384 0.000 1.087 156 L CA 1.582 56.229 54.840 -0.323 0.000 0.757 156 L CB -0.901 41.003 42.059 -0.258 0.000 0.896 156 L HN 0.438 nan 8.230 nan 0.000 0.434 157 C N 0.416 119.368 119.300 -0.580 0.000 2.442 157 C HA -0.166 4.294 4.460 0.000 0.000 0.279 157 C C 2.691 177.518 174.990 -0.270 0.000 1.237 157 C CA 0.968 59.722 59.018 -0.439 0.000 1.722 157 C CB -0.744 26.726 27.740 -0.451 0.000 2.056 157 C HN 0.618 nan 8.230 nan 0.000 0.469 158 I N 0.322 120.622 120.570 -0.450 0.000 2.546 158 I HA 0.108 4.278 4.170 0.000 0.000 0.255 158 I C 2.275 178.242 176.117 -0.250 0.000 1.163 158 I CA 1.976 63.058 61.300 -0.364 0.000 1.457 158 I CB -0.970 36.660 38.000 -0.616 0.000 1.092 158 I HN 0.260 nan 8.210 nan 0.000 0.434 159 G N -0.310 108.344 108.800 -0.245 0.000 2.453 159 G HA2 -0.024 3.936 3.960 0.000 0.000 0.215 159 G HA3 -0.024 3.936 3.960 0.000 0.000 0.215 159 G C 1.279 176.275 174.900 0.161 0.000 1.147 159 G CA 0.965 46.029 45.100 -0.059 0.000 0.802 159 G HN 0.509 nan 8.290 nan 0.000 0.535 160 C N -1.014 118.328 119.300 0.070 0.000 2.646 160 C HA 0.396 4.856 4.460 0.000 0.000 0.428 160 C C 2.585 177.585 174.990 0.017 0.000 1.492 160 C CA -0.034 59.078 59.018 0.156 0.000 2.538 160 C CB -0.655 27.137 27.740 0.086 0.000 2.609 160 C HN 0.339 nan 8.230 nan 0.000 0.594 161 I N 1.224 121.769 120.570 -0.042 0.000 2.286 161 I HA -0.152 4.018 4.170 0.000 0.000 0.245 161 I C 2.435 178.517 176.117 -0.059 0.000 1.104 161 I CA 1.892 63.155 61.300 -0.062 0.000 1.397 161 I CB -0.630 37.324 38.000 -0.076 0.000 1.072 161 I HN 0.532 nan 8.210 nan 0.000 0.417 162 H N 1.961 120.994 119.070 -0.060 0.000 2.353 162 H HA -0.078 4.478 4.556 0.000 0.000 0.300 162 H C -0.793 174.526 175.328 -0.014 0.000 1.090 162 H CA 1.677 57.717 56.048 -0.013 0.000 1.327 162 H CB -1.221 28.590 29.762 0.082 0.000 1.383 162 H HN 0.070 nan 8.280 nan 0.000 0.508 163 P HA -0.118 nan 4.420 nan 0.000 0.216 163 P C 1.465 178.455 177.300 -0.517 0.000 1.150 163 P CA 2.272 65.139 63.100 -0.387 0.000 0.837 163 P CB -0.066 31.575 31.700 -0.100 0.000 0.786 164 T N -0.672 113.597 114.554 -0.475 0.000 2.777 164 T HA -0.051 4.299 4.350 0.000 0.000 0.266 164 T C 1.746 176.259 174.700 -0.311 0.000 1.040 164 T CA 0.942 62.774 62.100 -0.446 0.000 1.141 164 T CB -0.806 67.876 68.868 -0.308 0.000 0.868 164 T HN 0.041 nan 8.240 nan 0.000 0.444 165 L N 1.304 122.368 121.223 -0.265 0.000 2.017 165 L HA -0.080 4.260 4.340 0.000 0.000 0.208 165 L C 2.737 179.467 176.870 -0.233 0.000 1.073 165 L CA 1.158 55.870 54.840 -0.212 0.000 0.745 165 L CB -0.608 41.350 42.059 -0.168 0.000 0.894 165 L HN 0.256 nan 8.230 nan 0.000 0.432 166 V N -3.304 116.434 119.914 -0.293 0.000 2.951 166 V HA 0.277 4.397 4.120 0.000 0.000 0.255 166 V C 1.342 177.317 176.094 -0.198 0.000 1.088 166 V CA 0.785 62.951 62.300 -0.223 0.000 1.109 166 V CB -0.425 31.284 31.823 -0.190 0.000 0.724 166 V HN 0.565 nan 8.190 nan 0.000 0.471 167 G N -0.218 108.425 108.800 -0.261 0.000 2.141 167 G HA2 -0.142 3.818 3.960 0.000 0.000 0.195 167 G HA3 -0.142 3.818 3.960 0.000 0.000 0.195 167 G C 0.078 174.835 174.900 -0.239 0.000 1.012 167 G CA 0.324 45.278 45.100 -0.244 0.000 0.696 167 G HN 1.319 nan 8.290 nan 0.000 0.508 168 S N -1.573 113.963 115.700 -0.274 0.000 2.575 168 S HA 0.555 5.025 4.470 0.000 0.000 0.278 168 S C 0.487 175.021 174.600 -0.111 0.000 1.139 168 S CA -0.246 57.858 58.200 -0.160 0.000 0.954 168 S CB 0.773 63.936 63.200 -0.061 0.000 1.054 168 S HN 0.368 nan 8.310 nan 0.000 0.483 169 W N 2.581 123.909 121.300 0.046 0.000 2.905 169 W HA 0.039 4.699 4.660 0.000 0.000 0.251 169 W C 2.428 178.922 176.519 -0.041 0.000 1.305 169 W CA 0.453 57.840 57.345 0.070 0.000 1.465 169 W CB 0.187 29.744 29.460 0.161 0.000 1.122 169 W HN 0.873 nan 8.180 nan 0.000 0.659 170 S N 0.025 115.835 115.700 0.184 0.000 2.507 170 S HA -0.145 4.325 4.470 0.000 0.000 0.235 170 S C 1.219 175.874 174.600 0.091 0.000 0.988 170 S CA 0.986 59.224 58.200 0.064 0.000 0.944 170 S CB -0.295 62.917 63.200 0.020 0.000 0.762 170 S HN 0.351 nan 8.310 nan 0.000 0.526 171 E N 1.307 121.617 120.200 0.182 0.000 2.489 171 E HA 0.179 4.529 4.350 0.000 0.000 0.193 171 E C 1.161 178.042 176.600 0.469 0.000 1.057 171 E CA 0.190 56.822 56.400 0.387 0.000 0.866 171 E CB 0.068 30.063 29.700 0.491 0.000 0.916 171 E HN 0.649 nan 8.360 nan 0.000 0.500 172 G N 1.108 109.987 108.800 0.133 0.000 2.621 172 G HA2 0.259 4.219 3.960 0.000 0.000 0.271 172 G HA3 0.259 4.219 3.960 0.000 0.000 0.271 172 G C -0.021 174.675 174.900 -0.340 0.000 1.236 172 G CA -0.534 44.567 45.100 0.002 0.000 0.958 172 G HN -0.026 nan 8.290 nan 0.000 0.512 173 V N 2.750 122.382 119.914 -0.469 0.000 2.385 173 V HA 0.261 4.381 4.120 0.000 0.000 0.269 173 V C -1.657 174.241 176.094 -0.327 0.000 1.043 173 V CA -1.318 60.489 62.300 -0.822 0.000 0.906 173 V CB 1.122 32.348 31.823 -0.995 0.000 0.995 173 V HN 0.589 nan 8.190 nan 0.000 0.467 174 P HA 0.228 nan 4.420 nan 0.000 0.272 174 P C -0.884 176.332 177.300 -0.140 0.000 1.223 174 P CA -0.199 62.802 63.100 -0.165 0.000 0.784 174 P CB 0.545 32.062 31.700 -0.305 0.000 0.923 175 F N 0.938 120.880 119.950 -0.014 0.000 2.408 175 F HA 0.658 5.186 4.527 0.000 0.000 0.344 175 F C 1.338 177.005 175.800 -0.221 0.000 1.112 175 F CA 0.662 58.593 58.000 -0.114 0.000 1.096 175 F CB 1.362 40.316 39.000 -0.078 0.000 1.129 175 F HN 0.581 nan 8.300 nan 0.000 0.486 176 G N 2.797 111.549 108.800 -0.080 0.000 2.350 176 G HA2 0.131 4.091 3.960 0.000 0.000 0.305 176 G HA3 0.131 4.091 3.960 0.000 0.000 0.305 176 G C -0.117 174.663 174.900 -0.200 0.000 1.479 176 G CA -0.983 43.996 45.100 -0.202 0.000 0.949 176 G HN 0.355 nan 8.290 nan 0.000 0.651 177 I N -0.743 119.630 120.570 -0.328 0.000 2.130 177 I HA 0.015 4.185 4.170 0.000 0.000 0.234 177 I C 2.487 178.485 176.117 -0.197 0.000 1.067 177 I CA 1.443 62.485 61.300 -0.430 0.000 1.339 177 I CB -0.942 36.438 38.000 -1.034 0.000 1.073 177 I HN 0.752 nan 8.210 nan 0.000 0.405 178 W N 1.440 122.581 121.300 -0.265 0.000 2.363 178 W HA -0.114 4.546 4.660 0.000 0.000 0.296 178 W C -0.265 176.208 176.519 -0.077 0.000 1.212 178 W CA 0.075 57.282 57.345 -0.231 0.000 1.260 178 W CB -1.768 27.446 29.460 -0.410 0.000 1.131 178 W HN 0.151 nan 8.180 nan 0.000 0.530 179 P HA -0.255 nan 4.420 nan 0.000 0.216 179 P C 1.410 178.816 177.300 0.178 0.000 1.150 179 P CA 1.941 65.134 63.100 0.155 0.000 0.837 179 P CB -0.409 31.243 31.700 -0.080 0.000 0.786 180 H N -1.110 117.961 119.070 0.001 0.000 2.495 180 H HA 0.035 4.591 4.556 0.000 0.000 0.287 180 H C 1.631 177.044 175.328 0.141 0.000 1.033 180 H CA 0.846 56.896 56.048 0.003 0.000 1.307 180 H CB -0.744 28.953 29.762 -0.109 0.000 1.401 180 H HN 0.101 nan 8.280 nan 0.000 0.555 181 I N 1.381 121.891 120.570 -0.100 0.000 2.406 181 I HA -0.166 4.004 4.170 0.000 0.000 0.249 181 I C 1.618 177.764 176.117 0.047 0.000 1.122 181 I CA 0.857 62.095 61.300 -0.103 0.000 1.431 181 I CB -0.366 37.650 38.000 0.025 0.000 1.087 181 I HN 0.133 nan 8.210 nan 0.000 0.424 182 D N 0.166 120.635 120.400 0.115 0.000 2.117 182 D HA -0.236 4.404 4.640 0.000 0.000 0.197 182 D C 1.774 178.151 176.300 0.129 0.000 0.987 182 D CA 0.981 55.042 54.000 0.102 0.000 0.829 182 D CB -0.357 40.533 40.800 0.150 0.000 0.961 182 D HN 0.414 nan 8.370 nan 0.000 0.460 183 W N 1.936 123.244 121.300 0.014 0.000 2.304 183 W HA -0.234 4.426 4.660 0.000 0.000 0.315 183 W C 2.000 178.517 176.519 -0.004 0.000 1.233 183 W CA 1.477 58.832 57.345 0.015 0.000 1.261 183 W CB -0.483 28.975 29.460 -0.003 0.000 1.150 183 W HN -0.062 nan 8.180 nan 0.000 0.494 184 L N -0.333 120.894 121.223 0.008 0.000 2.013 184 L HA -0.319 4.021 4.340 0.000 0.000 0.212 184 L C 2.404 179.072 176.870 -0.336 0.000 1.073 184 L CA 2.114 56.810 54.840 -0.241 0.000 0.753 184 L CB -1.561 40.477 42.059 -0.034 0.000 0.890 184 L HN -0.027 nan 8.230 nan 0.000 0.432 185 T N -0.386 114.048 114.554 -0.200 0.000 2.812 185 T HA -0.049 4.301 4.350 0.000 0.000 0.264 185 T C 2.058 176.625 174.700 -0.223 0.000 1.042 185 T CA 1.067 63.058 62.100 -0.182 0.000 1.140 185 T CB -0.196 68.609 68.868 -0.105 0.000 0.870 185 T HN 0.431 nan 8.240 nan 0.000 0.445 186 A N 0.924 123.609 122.820 -0.226 0.000 1.908 186 A HA -0.065 4.255 4.320 0.000 0.000 0.218 186 A C 1.999 179.370 177.584 -0.356 0.000 1.181 186 A CA 1.382 53.279 52.037 -0.234 0.000 0.627 186 A CB -0.940 17.965 19.000 -0.157 0.000 0.818 186 A HN 0.469 nan 8.150 nan 0.000 0.445 187 F N 0.188 119.711 119.950 -0.713 0.000 2.163 187 F HA -0.055 4.472 4.527 0.000 0.000 0.297 187 F C 2.815 178.290 175.800 -0.543 0.000 1.094 187 F CA 1.550 59.096 58.000 -0.757 0.000 1.290 187 F CB -0.265 37.877 39.000 -1.429 0.000 1.017 187 F HN 0.240 nan 8.300 nan 0.000 0.483 188 S N 0.239 115.650 115.700 -0.481 0.000 2.382 188 S HA -0.156 4.314 4.470 0.000 0.000 0.228 188 S C 2.165 176.677 174.600 -0.146 0.000 1.027 188 S CA 1.571 59.575 58.200 -0.327 0.000 0.991 188 S CB -0.518 62.503 63.200 -0.298 0.000 0.823 188 S HN 0.407 nan 8.310 nan 0.000 0.469 189 I N 0.948 121.396 120.570 -0.204 0.000 2.252 189 I HA -0.086 4.084 4.170 0.000 0.000 0.245 189 I C 2.696 178.683 176.117 -0.216 0.000 1.102 189 I CA 1.106 62.313 61.300 -0.153 0.000 1.385 189 I CB -0.284 37.627 38.000 -0.148 0.000 1.064 189 I HN 0.239 nan 8.210 nan 0.000 0.414 190 R N 0.782 121.041 120.500 -0.402 0.000 2.189 190 R HA -0.168 4.172 4.340 0.000 0.000 0.223 190 R C 1.060 176.939 176.300 -0.701 0.000 1.092 190 R CA 1.692 57.426 56.100 -0.611 0.000 0.989 190 R CB -0.452 29.319 30.300 -0.882 0.000 0.876 190 R HN 0.318 nan 8.270 nan 0.000 0.457 191 Y N -1.100 119.120 120.300 -0.133 0.000 2.584 191 Y HA 0.378 4.928 4.550 0.000 0.000 0.254 191 Y C 1.088 177.110 175.900 0.204 0.000 1.177 191 Y CA -0.394 57.713 58.100 0.012 0.000 1.216 191 Y CB 0.580 39.098 38.460 0.097 0.000 1.172 191 Y HN 0.258 nan 8.280 nan 0.000 0.529 192 G N 1.594 110.530 108.800 0.228 0.000 2.160 192 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 192 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 192 G C -0.193 174.941 174.900 0.389 0.000 1.022 192 G CA 0.199 45.460 45.100 0.268 0.000 0.741 192 G HN 0.558 nan 8.290 nan 0.000 0.508 193 N N -2.580 116.345 118.700 0.376 0.000 3.433 193 N HA -0.147 4.593 4.740 0.000 0.000 0.258 193 N C 0.246 176.006 175.510 0.415 0.000 1.729 193 N CA 0.609 53.873 53.050 0.357 0.000 1.869 193 N CB -1.405 37.322 38.487 0.399 0.000 0.789 193 N HN 0.286 nan 8.380 nan 0.000 0.499 194 F N 2.787 122.681 119.950 -0.093 0.000 2.494 194 F HA 0.037 4.564 4.527 0.000 0.000 0.298 194 F C 1.591 177.135 175.800 -0.427 0.000 1.106 194 F CA 0.623 58.403 58.000 -0.367 0.000 1.452 194 F CB -0.278 38.332 39.000 -0.650 0.000 1.085 194 F HN 0.611 nan 8.300 nan 0.000 0.569 195 Y N -1.821 118.519 120.300 0.066 0.000 2.256 195 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 195 Y C 1.695 177.467 175.900 -0.213 0.000 1.155 195 Y CA 1.208 59.307 58.100 -0.002 0.000 1.203 195 Y CB -1.244 37.206 38.460 -0.016 0.000 0.980 195 Y HN 0.048 nan 8.280 nan 0.000 0.530 196 Y N -1.766 118.656 120.300 0.204 0.000 2.470 196 Y HA 0.149 4.699 4.550 0.000 0.000 0.302 196 Y C 0.695 176.554 175.900 -0.068 0.000 1.194 196 Y CA -0.793 57.414 58.100 0.179 0.000 1.271 196 Y CB -0.057 38.634 38.460 0.385 0.000 1.092 196 Y HN -0.033 nan 8.280 nan 0.000 0.513 197 C N 2.376 121.399 119.300 -0.462 0.000 2.265 197 C HA 0.306 4.766 4.460 0.000 0.000 0.332 197 C C -1.052 173.459 174.990 -0.798 0.000 1.248 197 C CA -2.366 55.899 59.018 -1.255 0.000 1.727 197 C CB 0.445 27.005 27.740 -1.965 0.000 2.348 197 C HN 0.265 nan 8.230 nan 0.000 0.519 198 P HA -0.078 nan 4.420 nan 0.000 0.219 198 P C 1.367 178.127 177.300 -0.899 0.000 1.146 198 P CA 1.625 64.235 63.100 -0.815 0.000 0.808 198 P CB -0.006 31.140 31.700 -0.924 0.000 0.779 199 W N -1.858 119.294 121.300 -0.248 0.000 2.576 199 W HA -0.020 4.640 4.660 0.000 0.000 0.270 199 W C 2.302 178.797 176.519 -0.041 0.000 1.255 199 W CA 0.740 58.099 57.345 0.024 0.000 1.314 199 W CB -1.242 28.206 29.460 -0.020 0.000 1.101 199 W HN 0.244 nan 8.180 nan 0.000 0.595 200 H N 0.174 119.121 119.070 -0.206 0.000 2.352 200 H HA -0.128 4.428 4.556 0.000 0.000 0.299 200 H C 2.257 177.472 175.328 -0.188 0.000 1.097 200 H CA 1.875 57.812 56.048 -0.184 0.000 1.311 200 H CB -0.243 29.349 29.762 -0.283 0.000 1.377 200 H HN 0.064 nan 8.280 nan 0.000 0.504 201 G N 0.039 108.683 108.800 -0.261 0.000 2.421 201 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 201 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 201 G C 1.420 176.101 174.900 -0.367 0.000 1.171 201 G CA 0.657 45.530 45.100 -0.378 0.000 0.775 201 G HN 0.300 nan 8.290 nan 0.000 0.543 202 F N 1.346 121.130 119.950 -0.277 0.000 2.095 202 F HA -0.060 4.467 4.527 0.000 0.000 0.298 202 F C 3.134 178.888 175.800 -0.077 0.000 1.104 202 F CA 1.370 59.249 58.000 -0.202 0.000 1.232 202 F CB -0.869 38.087 39.000 -0.073 0.000 0.987 202 F HN 0.141 nan 8.300 nan 0.000 0.475 203 S N 0.284 116.077 115.700 0.155 0.000 2.368 203 S HA -0.230 4.240 4.470 0.000 0.000 0.226 203 S C 2.167 176.708 174.600 -0.100 0.000 1.044 203 S CA 1.741 59.967 58.200 0.042 0.000 1.062 203 S CB -0.593 62.568 63.200 -0.064 0.000 0.931 203 S HN 0.273 nan 8.310 nan 0.000 0.440 204 I N 0.838 121.227 120.570 -0.301 0.000 2.286 204 I HA -0.106 4.064 4.170 0.000 0.000 0.248 204 I C 2.549 178.374 176.117 -0.486 0.000 1.115 204 I CA 1.021 62.013 61.300 -0.514 0.000 1.392 204 I CB -0.715 36.883 38.000 -0.669 0.000 1.065 204 I HN 0.404 nan 8.210 nan 0.000 0.418 205 G N 0.815 109.408 108.800 -0.345 0.000 2.459 205 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 205 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 205 G C 1.456 176.212 174.900 -0.240 0.000 1.183 205 G CA 0.734 45.653 45.100 -0.302 0.000 0.776 205 G HN 0.247 nan 8.290 nan 0.000 0.552 206 F N 1.797 121.659 119.950 -0.147 0.000 2.171 206 F HA 0.102 4.629 4.527 0.000 0.000 0.300 206 F C 3.019 178.822 175.800 0.005 0.000 1.090 206 F CA 0.736 58.639 58.000 -0.161 0.000 1.293 206 F CB -0.527 38.279 39.000 -0.322 0.000 1.013 206 F HN 0.251 nan 8.300 nan 0.000 0.486 207 A N -0.363 122.521 122.820 0.108 0.000 1.858 207 A HA -0.198 4.122 4.320 0.000 0.000 0.216 207 A C 2.051 179.793 177.584 0.263 0.000 1.190 207 A CA 1.449 53.551 52.037 0.110 0.000 0.617 207 A CB -1.298 17.687 19.000 -0.024 0.000 0.827 207 A HN 0.337 nan 8.150 nan 0.000 0.443 208 Y N 0.191 120.536 120.300 0.076 0.000 2.128 208 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 208 Y C 2.861 178.839 175.900 0.131 0.000 1.154 208 Y CA 0.498 58.645 58.100 0.079 0.000 1.149 208 Y CB -1.537 36.945 38.460 0.036 0.000 0.976 208 Y HN 0.315 nan 8.280 nan 0.000 0.505 209 G N -1.292 107.730 108.800 0.369 0.000 2.450 209 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 209 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 209 G C 1.851 176.980 174.900 0.381 0.000 1.130 209 G CA 1.278 46.638 45.100 0.433 0.000 0.760 209 G HN 0.470 nan 8.290 nan 0.000 0.557 210 C N 0.614 120.135 119.300 0.369 0.000 2.466 210 C HA 0.139 4.599 4.460 0.000 0.000 0.278 210 C C 3.262 178.395 174.990 0.238 0.000 1.288 210 C CA 0.556 59.736 59.018 0.270 0.000 1.722 210 C CB -1.060 26.825 27.740 0.242 0.000 2.017 210 C HN 0.502 nan 8.230 nan 0.000 0.488 211 G N 0.373 109.315 108.800 0.237 0.000 2.476 211 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 211 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 211 G C 1.621 176.614 174.900 0.156 0.000 1.164 211 G CA 0.971 46.188 45.100 0.195 0.000 0.768 211 G HN 0.535 nan 8.290 nan 0.000 0.560 212 L N -0.302 121.003 121.223 0.135 0.000 2.042 212 L HA 0.031 4.371 4.340 0.000 0.000 0.210 212 L C 2.834 179.730 176.870 0.045 0.000 1.076 212 L CA 1.029 55.917 54.840 0.081 0.000 0.749 212 L CB -0.109 41.992 42.059 0.068 0.000 0.893 212 L HN 0.222 nan 8.230 nan 0.000 0.432 213 L N -2.141 119.097 121.223 0.025 0.000 2.095 213 L HA -0.176 4.164 4.340 0.000 0.000 0.204 213 L C 2.354 179.279 176.870 0.091 0.000 1.080 213 L CA 0.711 55.505 54.840 -0.076 0.000 0.759 213 L CB -0.327 41.606 42.059 -0.210 0.000 0.914 213 L HN 0.253 nan 8.230 nan 0.000 0.439 214 F N 0.634 120.608 119.950 0.041 0.000 2.259 214 F HA -0.054 4.473 4.527 0.000 0.000 0.298 214 F C 2.416 178.253 175.800 0.062 0.000 1.088 214 F CA 0.735 58.784 58.000 0.082 0.000 1.358 214 F CB -0.583 38.473 39.000 0.094 0.000 1.040 214 F HN -0.006 nan 8.300 nan 0.000 0.505 215 A N -0.095 122.874 122.820 0.249 0.000 1.873 215 A HA 0.005 4.325 4.320 0.000 0.000 0.215 215 A C 2.455 180.127 177.584 0.146 0.000 1.186 215 A CA 1.693 53.807 52.037 0.129 0.000 0.616 215 A CB -1.303 17.754 19.000 0.094 0.000 0.823 215 A HN 0.301 nan 8.150 nan 0.000 0.442 216 A N -1.238 121.677 122.820 0.158 0.000 1.969 216 A HA -0.116 4.204 4.320 0.000 0.000 0.218 216 A C 2.058 179.775 177.584 0.222 0.000 1.169 216 A CA 2.084 54.249 52.037 0.214 0.000 0.635 216 A CB -0.706 18.312 19.000 0.030 0.000 0.810 216 A HN 0.727 nan 8.150 nan 0.000 0.445 217 H N -0.459 118.654 119.070 0.072 0.000 2.294 217 H HA 0.085 4.641 4.556 0.000 0.000 0.306 217 H C 2.242 177.664 175.328 0.157 0.000 1.065 217 H CA 1.703 57.792 56.048 0.068 0.000 1.343 217 H CB -0.883 28.880 29.762 0.001 0.000 1.396 217 H HN 0.269 nan 8.280 nan 0.000 0.506 218 G N 0.323 109.132 108.800 0.015 0.000 2.556 218 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 218 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 218 G C 1.891 176.739 174.900 -0.088 0.000 1.156 218 G CA 1.702 46.747 45.100 -0.091 0.000 0.766 218 G HN 0.640 nan 8.290 nan 0.000 0.583 219 A N -0.446 122.363 122.820 -0.018 0.000 1.929 219 A HA 0.074 4.394 4.320 0.000 0.000 0.216 219 A C 2.508 180.062 177.584 -0.049 0.000 1.176 219 A CA 2.281 54.298 52.037 -0.033 0.000 0.628 219 A CB -0.820 18.174 19.000 -0.009 0.000 0.816 219 A HN 0.296 nan 8.150 nan 0.000 0.444 220 T N 0.600 115.168 114.554 0.023 0.000 2.759 220 T HA -0.124 4.226 4.350 0.000 0.000 0.269 220 T C 1.755 176.455 174.700 0.000 0.000 1.042 220 T CA 1.558 63.685 62.100 0.045 0.000 1.140 220 T CB -0.289 68.775 68.868 0.326 0.000 0.864 220 T HN 0.317 nan 8.240 nan 0.000 0.455 221 I N 1.014 121.554 120.570 -0.051 0.000 2.233 221 I HA -0.014 4.156 4.170 0.000 0.000 0.243 221 I C 2.320 178.415 176.117 -0.036 0.000 1.093 221 I CA 1.062 62.337 61.300 -0.041 0.000 1.380 221 I CB -1.413 36.522 38.000 -0.110 0.000 1.067 221 I HN 0.283 nan 8.210 nan 0.000 0.413 222 L N 0.826 122.012 121.223 -0.062 0.000 2.187 222 L HA -0.171 4.169 4.340 0.000 0.000 0.213 222 L C 2.544 179.375 176.870 -0.064 0.000 1.100 222 L CA 1.275 56.077 54.840 -0.063 0.000 0.765 222 L CB -0.711 41.306 42.059 -0.071 0.000 0.904 222 L HN 0.199 nan 8.230 nan 0.000 0.437 223 A N -0.305 122.473 122.820 -0.069 0.000 2.169 223 A HA 0.047 4.367 4.320 0.000 0.000 0.212 223 A C 1.680 179.264 177.584 0.001 0.000 1.153 223 A CA 1.095 53.083 52.037 -0.082 0.000 0.756 223 A CB -0.173 18.725 19.000 -0.169 0.000 0.813 223 A HN 0.327 nan 8.150 nan 0.000 0.471 224 V N -4.910 115.037 119.914 0.054 0.000 3.159 224 V HA 0.599 4.719 4.120 0.000 0.000 0.333 224 V C 1.499 177.681 176.094 0.147 0.000 1.424 224 V CA 0.298 62.733 62.300 0.224 0.000 1.125 224 V CB -0.608 31.347 31.823 0.221 0.000 1.075 224 V HN 0.320 nan 8.190 nan 0.000 0.482 225 A N 1.195 124.020 122.820 0.009 0.000 1.978 225 A HA -0.175 4.145 4.320 0.000 0.000 0.220 225 A C 2.292 179.803 177.584 -0.122 0.000 1.170 225 A CA 2.123 54.135 52.037 -0.041 0.000 0.636 225 A CB -0.539 18.419 19.000 -0.070 0.000 0.810 225 A HN 0.562 nan 8.150 nan 0.000 0.448 226 R N -1.663 118.675 120.500 -0.269 0.000 2.127 226 R HA -0.132 4.208 4.340 0.000 0.000 0.238 226 R C 0.304 176.248 176.300 -0.594 0.000 1.134 226 R CA 1.601 57.375 56.100 -0.544 0.000 0.975 226 R CB -0.276 29.490 30.300 -0.890 0.000 0.865 226 R HN 0.608 nan 8.270 nan 0.000 0.447 227 F N -0.673 119.260 119.950 -0.029 0.000 2.684 227 F HA 0.344 4.871 4.527 0.000 0.000 0.298 227 F C 1.128 176.920 175.800 -0.014 0.000 1.120 227 F CA -0.014 57.974 58.000 -0.020 0.000 1.332 227 F CB 0.678 39.667 39.000 -0.018 0.000 0.986 227 F HN 0.029 nan 8.300 nan 0.000 0.524 228 G N 0.852 109.691 108.800 0.065 0.000 2.295 228 G HA2 -0.274 3.687 3.960 0.000 0.000 0.287 228 G HA3 -0.274 3.687 3.960 0.000 0.000 0.287 228 G C 1.353 176.297 174.900 0.073 0.000 1.055 228 G CA 0.239 45.368 45.100 0.048 0.000 0.922 228 G HN 0.708 nan 8.290 nan 0.000 0.503 229 G N 0.492 109.348 108.800 0.094 0.000 2.509 229 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 229 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 229 G C 1.381 176.330 174.900 0.082 0.000 1.124 229 G CA 1.377 46.536 45.100 0.099 0.000 0.776 229 G HN 0.769 nan 8.290 nan 0.000 0.547 230 D N 0.581 121.014 120.400 0.054 0.000 2.317 230 D HA -0.075 4.565 4.640 0.000 0.000 0.211 230 D C 1.104 177.431 176.300 0.046 0.000 0.966 230 D CA 0.020 54.049 54.000 0.048 0.000 0.876 230 D CB -0.248 40.563 40.800 0.019 0.000 0.927 230 D HN 0.224 nan 8.370 nan 0.000 0.519 231 R N 1.453 121.977 120.500 0.039 0.000 3.710 231 R HA 0.159 4.499 4.340 0.000 0.000 0.201 231 R C 0.702 177.022 176.300 0.034 0.000 1.641 231 R CA -0.062 56.054 56.100 0.027 0.000 1.390 231 R CB 0.047 30.358 30.300 0.019 0.000 1.341 231 R HN 0.289 nan 8.270 nan 0.000 0.728 232 E N 1.132 121.356 120.200 0.039 0.000 2.110 232 E HA -0.174 4.176 4.350 0.000 0.000 0.193 232 E C 1.649 178.253 176.600 0.006 0.000 0.988 232 E CA 0.891 57.321 56.400 0.050 0.000 0.804 232 E CB 0.171 29.904 29.700 0.054 0.000 0.745 232 E HN 0.390 nan 8.360 nan 0.000 0.458 233 I N 1.268 121.825 120.570 -0.021 0.000 2.127 233 I HA -0.238 3.932 4.170 0.000 0.000 0.241 233 I C 1.945 178.053 176.117 -0.014 0.000 1.075 233 I CA 1.576 62.856 61.300 -0.032 0.000 1.334 233 I CB -1.100 36.878 38.000 -0.037 0.000 1.040 233 I HN 0.047 nan 8.210 nan 0.000 0.405 234 E N 0.387 120.584 120.200 -0.004 0.000 2.347 234 E HA -0.129 4.221 4.350 0.000 0.000 0.196 234 E C 2.120 178.728 176.600 0.013 0.000 1.008 234 E CA 0.367 56.768 56.400 0.002 0.000 0.852 234 E CB -0.149 29.553 29.700 0.003 0.000 0.783 234 E HN 0.444 nan 8.360 nan 0.000 0.505 235 Q N -0.242 119.573 119.800 0.024 0.000 2.245 235 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 235 Q C 2.113 178.131 176.000 0.031 0.000 0.955 235 Q CA 0.651 56.474 55.803 0.034 0.000 0.870 235 Q CB 0.123 28.895 28.738 0.055 0.000 0.945 235 Q HN 0.415 nan 8.270 nan 0.000 0.461 236 I N 0.909 121.494 120.570 0.024 0.000 2.113 236 I HA -0.266 3.905 4.170 0.000 0.000 0.238 236 I C 2.516 178.638 176.117 0.007 0.000 1.070 236 I CA 1.873 63.182 61.300 0.016 0.000 1.332 236 I CB -0.538 37.462 38.000 -0.000 0.000 1.044 236 I HN 0.234 nan 8.210 nan 0.000 0.402 237 T N -2.831 111.723 114.554 0.001 0.000 2.995 237 T HA -0.113 4.237 4.350 0.000 0.000 0.269 237 T C 0.556 175.257 174.700 0.002 0.000 1.091 237 T CA 0.859 62.958 62.100 -0.002 0.000 1.128 237 T CB -0.147 68.716 68.868 -0.007 0.000 0.891 237 T HN 0.222 nan 8.240 nan 0.000 0.492 238 D N 0.666 121.070 120.400 0.006 0.000 2.472 238 D HA 0.216 4.856 4.640 0.000 0.000 0.248 238 D C -0.436 175.870 176.300 0.010 0.000 1.271 238 D CA -0.527 53.477 54.000 0.007 0.000 0.888 238 D CB 0.567 41.370 40.800 0.005 0.000 1.337 238 D HN 0.215 nan 8.370 nan 0.000 0.526 239 R N 1.550 122.057 120.500 0.011 0.000 2.481 239 R HA 0.300 4.640 4.340 0.000 0.000 0.291 239 R C 0.155 176.458 176.300 0.006 0.000 0.934 239 R CA 0.829 56.936 56.100 0.011 0.000 1.116 239 R CB 0.144 30.449 30.300 0.008 0.000 0.895 239 R HN 0.424 nan 8.270 nan 0.000 0.410 240 G N 0.865 109.669 108.800 0.007 0.000 3.042 240 G HA2 0.134 4.094 3.960 0.000 0.000 0.278 240 G HA3 0.134 4.094 3.960 0.000 0.000 0.278 240 G C 0.227 175.108 174.900 -0.031 0.000 1.371 240 G CA -0.292 44.807 45.100 -0.001 0.000 1.009 240 G HN 0.530 nan 8.290 nan 0.000 0.523 241 T N -0.126 114.391 114.554 -0.061 0.000 2.962 241 T HA 0.026 4.376 4.350 0.000 0.000 0.270 241 T C 2.593 177.148 174.700 -0.242 0.000 1.088 241 T CA 2.165 64.161 62.100 -0.174 0.000 1.127 241 T CB -0.581 68.139 68.868 -0.246 0.000 0.883 241 T HN 0.714 nan 8.240 nan 0.000 0.493 242 A N 0.933 123.698 122.820 -0.092 0.000 1.881 242 A HA -0.137 4.183 4.320 0.000 0.000 0.219 242 A C 2.414 179.983 177.584 -0.024 0.000 1.215 242 A CA 2.621 54.661 52.037 0.005 0.000 0.648 242 A CB -1.065 18.000 19.000 0.108 0.000 0.832 242 A HN 0.766 nan 8.150 nan 0.000 0.455 243 V N -3.533 116.376 119.914 -0.007 0.000 3.650 243 V HA 0.139 4.259 4.120 0.000 0.000 0.271 243 V C 1.547 177.629 176.094 -0.021 0.000 1.281 243 V CA 1.212 63.522 62.300 0.017 0.000 1.120 243 V CB -0.306 31.547 31.823 0.050 0.000 0.856 243 V HN 0.545 nan 8.190 nan 0.000 0.443 244 E N 1.134 121.294 120.200 -0.067 0.000 2.107 244 E HA -0.081 4.269 4.350 0.000 0.000 0.191 244 E C 2.323 178.829 176.600 -0.156 0.000 0.982 244 E CA 1.157 57.500 56.400 -0.096 0.000 0.809 244 E CB -0.077 29.562 29.700 -0.102 0.000 0.756 244 E HN 0.587 nan 8.360 nan 0.000 0.459 245 R N 0.553 120.937 120.500 -0.194 0.000 2.090 245 R HA 0.012 4.352 4.340 0.000 0.000 0.228 245 R C 2.374 178.584 176.300 -0.151 0.000 1.110 245 R CA 0.884 56.838 56.100 -0.243 0.000 0.973 245 R CB -0.209 29.897 30.300 -0.323 0.000 0.869 245 R HN 0.066 nan 8.270 nan 0.000 0.440 246 A N 1.524 124.314 122.820 -0.050 0.000 1.902 246 A HA -0.120 4.200 4.320 0.000 0.000 0.217 246 A C 2.376 180.057 177.584 0.161 0.000 1.181 246 A CA 1.745 53.834 52.037 0.087 0.000 0.623 246 A CB -0.561 18.520 19.000 0.134 0.000 0.818 246 A HN 0.378 nan 8.150 nan 0.000 0.443 247 A N -0.493 122.356 122.820 0.048 0.000 1.930 247 A HA 0.036 4.356 4.320 0.000 0.000 0.217 247 A C 2.139 179.655 177.584 -0.114 0.000 1.175 247 A CA 1.408 53.465 52.037 0.032 0.000 0.627 247 A CB -0.495 18.500 19.000 -0.009 0.000 0.815 247 A HN 0.464 nan 8.150 nan 0.000 0.443 248 L N -2.168 118.855 121.223 -0.333 0.000 2.179 248 L HA -0.058 4.282 4.340 0.000 0.000 0.208 248 L C 2.376 178.676 176.870 -0.950 0.000 1.096 248 L CA 0.860 55.218 54.840 -0.803 0.000 0.779 248 L CB -0.500 40.888 42.059 -1.118 0.000 0.922 248 L HN 0.464 nan 8.230 nan 0.000 0.443 249 F N 0.476 120.037 119.950 -0.648 0.000 2.063 249 F HA -0.294 4.233 4.527 0.000 0.000 0.298 249 F C 1.983 177.464 175.800 -0.533 0.000 1.109 249 F CA 1.860 59.519 58.000 -0.568 0.000 1.212 249 F CB -0.528 38.106 39.000 -0.608 0.000 0.973 249 F HN -0.009 nan 8.300 nan 0.000 0.480 250 W N 0.169 121.264 121.300 -0.343 0.000 2.418 250 W HA 0.006 4.666 4.660 0.000 0.000 0.292 250 W C 2.791 179.108 176.519 -0.337 0.000 1.213 250 W CA 1.178 58.312 57.345 -0.352 0.000 1.283 250 W CB -0.570 28.759 29.460 -0.218 0.000 1.119 250 W HN -0.113 nan 8.180 nan 0.000 0.542 251 R N -0.328 120.121 120.500 -0.085 0.000 2.081 251 R HA -0.188 4.152 4.340 0.000 0.000 0.235 251 R C 1.829 178.196 176.300 0.112 0.000 1.131 251 R CA 1.901 57.998 56.100 -0.005 0.000 0.960 251 R CB -0.602 29.704 30.300 0.011 0.000 0.856 251 R HN 0.133 nan 8.270 nan 0.000 0.436 252 W N 0.029 121.214 121.300 -0.192 0.000 2.584 252 W HA 0.064 4.724 4.660 0.000 0.000 0.264 252 W C 1.966 178.333 176.519 -0.254 0.000 1.264 252 W CA 0.729 57.953 57.345 -0.202 0.000 1.306 252 W CB -0.781 28.548 29.460 -0.220 0.000 1.110 252 W HN 0.108 nan 8.180 nan 0.000 0.606 253 T N 0.789 115.241 114.554 -0.170 0.000 2.781 253 T HA -0.024 4.326 4.350 0.000 0.000 0.252 253 T C 1.740 176.392 174.700 -0.081 0.000 1.039 253 T CA 1.557 63.516 62.100 -0.235 0.000 1.147 253 T CB -0.202 68.342 68.868 -0.539 0.000 0.865 253 T HN 0.202 nan 8.240 nan 0.000 0.423 254 I N -2.182 118.356 120.570 -0.053 0.000 4.181 254 I HA 0.541 4.711 4.170 0.000 0.000 0.331 254 I C 1.512 177.677 176.117 0.081 0.000 1.312 254 I CA 0.478 61.778 61.300 0.000 0.000 1.146 254 I CB 0.350 38.306 38.000 -0.074 0.000 1.074 254 I HN 0.453 nan 8.210 nan 0.000 0.402 255 G N 2.357 111.200 108.800 0.072 0.000 2.213 255 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 255 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 255 G C -0.006 175.067 174.900 0.289 0.000 0.992 255 G CA 0.204 45.416 45.100 0.186 0.000 0.632 255 G HN 0.645 nan 8.290 nan 0.000 0.511 256 F N 0.510 120.504 119.950 0.072 0.000 2.675 256 F HA 0.843 5.370 4.527 0.000 0.000 0.324 256 F C -0.636 175.201 175.800 0.062 0.000 1.106 256 F CA -1.235 56.805 58.000 0.066 0.000 0.970 256 F CB 1.093 40.130 39.000 0.062 0.000 1.385 256 F HN 0.391 nan 8.300 nan 0.000 0.489 257 N N 0.617 119.380 118.700 0.105 0.000 2.859 257 N HA 0.621 5.361 4.740 0.000 0.000 0.250 257 N C -1.834 173.714 175.510 0.063 0.000 1.341 257 N CA -0.623 52.407 53.050 -0.034 0.000 0.881 257 N CB 1.925 40.423 38.487 0.020 0.000 1.516 257 N HN 1.099 nan 8.380 nan 0.000 0.503 258 A N 0.264 123.073 122.820 -0.019 0.000 2.378 258 A HA 0.789 5.109 4.320 0.000 0.000 0.293 258 A C 0.410 178.027 177.584 0.056 0.000 1.250 258 A CA -0.073 52.000 52.037 0.060 0.000 0.915 258 A CB 0.237 19.222 19.000 -0.025 0.000 1.402 258 A HN 0.872 nan 8.150 nan 0.000 0.502 259 T N -2.874 111.723 114.554 0.072 0.000 2.937 259 T HA 0.445 4.795 4.350 0.000 0.000 0.283 259 T C 0.835 175.566 174.700 0.051 0.000 1.012 259 T CA -0.086 62.048 62.100 0.057 0.000 0.997 259 T CB 0.758 69.661 68.868 0.059 0.000 1.136 259 T HN 0.580 nan 8.240 nan 0.000 0.551 260 I N 0.298 120.911 120.570 0.072 0.000 2.614 260 I HA 0.015 4.185 4.170 0.000 0.000 0.258 260 I C 2.210 178.442 176.117 0.193 0.000 1.189 260 I CA 1.360 62.730 61.300 0.117 0.000 1.462 260 I CB -0.633 37.449 38.000 0.136 0.000 1.092 260 I HN 0.917 nan 8.210 nan 0.000 0.442 261 E N -0.361 119.919 120.200 0.133 0.000 2.075 261 E HA -0.156 4.194 4.350 0.000 0.000 0.190 261 E C 2.297 178.970 176.600 0.122 0.000 0.969 261 E CA 1.056 57.540 56.400 0.140 0.000 0.815 261 E CB -0.116 29.609 29.700 0.041 0.000 0.776 261 E HN 0.572 nan 8.360 nan 0.000 0.457 262 S N 0.708 116.459 115.700 0.085 0.000 2.359 262 S HA -0.178 4.292 4.470 0.000 0.000 0.224 262 S C 2.201 176.908 174.600 0.178 0.000 1.035 262 S CA 1.327 59.591 58.200 0.107 0.000 1.018 262 S CB -0.925 62.357 63.200 0.138 0.000 0.876 262 S HN 0.223 nan 8.310 nan 0.000 0.448 263 V N 2.585 122.542 119.914 0.073 0.000 2.313 263 V HA -0.318 3.802 4.120 0.000 0.000 0.253 263 V C 2.349 178.287 176.094 -0.260 0.000 1.070 263 V CA 2.785 65.008 62.300 -0.129 0.000 1.057 263 V CB -1.000 30.563 31.823 -0.434 0.000 0.653 263 V HN 0.727 nan 8.190 nan 0.000 0.450 264 H N -0.257 118.748 119.070 -0.109 0.000 2.423 264 H HA -0.038 4.518 4.556 0.000 0.000 0.297 264 H C 2.480 177.850 175.328 0.069 0.000 1.075 264 H CA 1.821 57.822 56.048 -0.079 0.000 1.342 264 H CB -0.146 29.567 29.762 -0.081 0.000 1.395 264 H HN 0.384 nan 8.280 nan 0.000 0.530 265 R N -0.205 120.392 120.500 0.161 0.000 2.080 265 R HA -0.203 4.137 4.340 0.000 0.000 0.236 265 R C 1.933 178.418 176.300 0.309 0.000 1.137 265 R CA 1.762 57.966 56.100 0.172 0.000 0.943 265 R CB -0.663 29.648 30.300 0.018 0.000 0.846 265 R HN 0.406 nan 8.270 nan 0.000 0.431 266 W N 0.437 121.795 121.300 0.097 0.000 2.325 266 W HA -0.141 4.519 4.660 0.000 0.000 0.299 266 W C 2.466 179.062 176.519 0.129 0.000 1.215 266 W CA 1.485 58.906 57.345 0.128 0.000 1.244 266 W CB -0.719 28.673 29.460 -0.113 0.000 1.140 266 W HN 0.293 nan 8.180 nan 0.000 0.523 267 G N -1.024 107.922 108.800 0.242 0.000 2.414 267 G HA2 -0.316 3.644 3.960 0.000 0.000 0.215 267 G HA3 -0.316 3.644 3.960 0.000 0.000 0.215 267 G C 1.087 176.138 174.900 0.252 0.000 1.188 267 G CA 0.908 46.080 45.100 0.120 0.000 0.783 267 G HN 0.347 nan 8.290 nan 0.000 0.537 268 W N 0.797 122.188 121.300 0.150 0.000 2.338 268 W HA -0.095 4.565 4.660 0.000 0.000 0.304 268 W C 2.127 178.780 176.519 0.224 0.000 1.212 268 W CA 1.636 59.083 57.345 0.169 0.000 1.264 268 W CB -0.417 29.140 29.460 0.162 0.000 1.142 268 W HN 0.136 nan 8.180 nan 0.000 0.512 269 F N -0.336 119.805 119.950 0.318 0.000 2.113 269 F HA -0.152 4.375 4.527 0.000 0.000 0.297 269 F C 2.022 177.855 175.800 0.056 0.000 1.103 269 F CA 1.727 59.825 58.000 0.164 0.000 1.248 269 F CB -1.300 37.862 39.000 0.269 0.000 0.999 269 F HN -0.171 nan 8.300 nan 0.000 0.475 270 F N 0.296 120.132 119.950 -0.189 0.000 2.161 270 F HA -0.168 4.359 4.527 0.000 0.000 0.300 270 F C 3.057 178.677 175.800 -0.299 0.000 1.089 270 F CA 1.589 59.450 58.000 -0.232 0.000 1.282 270 F CB -1.344 37.748 39.000 0.154 0.000 1.010 270 F HN 0.157 nan 8.300 nan 0.000 0.485 271 S N -0.091 115.574 115.700 -0.059 0.000 2.345 271 S HA -0.158 4.312 4.470 0.000 0.000 0.219 271 S C 2.206 176.628 174.600 -0.297 0.000 1.031 271 S CA 0.994 59.114 58.200 -0.133 0.000 0.984 271 S CB -0.704 62.432 63.200 -0.107 0.000 0.874 271 S HN 0.261 nan 8.310 nan 0.000 0.451 272 L N 1.569 122.499 121.223 -0.488 0.000 2.010 272 L HA -0.148 4.192 4.340 0.000 0.000 0.219 272 L C 2.394 178.979 176.870 -0.476 0.000 1.077 272 L CA 2.165 56.691 54.840 -0.523 0.000 0.773 272 L CB -0.515 41.109 42.059 -0.726 0.000 0.892 272 L HN 0.340 nan 8.230 nan 0.000 0.436 273 M N -1.553 117.590 119.600 -0.762 0.000 2.374 273 M HA -0.093 4.387 4.480 0.000 0.000 0.264 273 M C 2.170 178.066 176.300 -0.673 0.000 1.067 273 M CA 0.938 55.642 55.300 -0.994 0.000 1.103 273 M CB -1.029 30.248 32.600 -2.205 0.000 1.402 273 M HN 0.187 nan 8.290 nan 0.000 0.444 274 V N 0.091 119.742 119.914 -0.438 0.000 2.332 274 V HA -0.288 3.832 4.120 0.000 0.000 0.248 274 V C 2.537 178.504 176.094 -0.212 0.000 1.055 274 V CA 1.420 63.603 62.300 -0.195 0.000 1.038 274 V CB -0.552 31.204 31.823 -0.113 0.000 0.651 274 V HN 0.391 nan 8.190 nan 0.000 0.450 275 M N -1.049 118.431 119.600 -0.200 0.000 2.287 275 M HA -0.026 4.454 4.480 0.000 0.000 0.266 275 M C 2.270 178.544 176.300 -0.042 0.000 1.079 275 M CA 1.208 56.425 55.300 -0.139 0.000 1.146 275 M CB -0.779 31.814 32.600 -0.012 0.000 1.374 275 M HN 0.262 nan 8.290 nan 0.000 0.435 276 V N 0.306 120.174 119.914 -0.076 0.000 2.261 276 V HA -0.247 3.873 4.120 0.000 0.000 0.246 276 V C 2.466 178.568 176.094 0.014 0.000 1.047 276 V CA 2.044 64.334 62.300 -0.015 0.000 1.015 276 V CB -0.891 30.873 31.823 -0.098 0.000 0.642 276 V HN 0.426 nan 8.190 nan 0.000 0.446 277 S N 0.179 115.865 115.700 -0.023 0.000 2.383 277 S HA -0.194 4.276 4.470 0.000 0.000 0.229 277 S C 2.198 176.906 174.600 0.181 0.000 1.030 277 S CA 1.413 59.705 58.200 0.153 0.000 1.002 277 S CB -0.549 62.775 63.200 0.207 0.000 0.829 277 S HN 0.659 nan 8.310 nan 0.000 0.467 278 A N 1.651 124.485 122.820 0.024 0.000 1.877 278 A HA -0.106 4.214 4.320 0.000 0.000 0.216 278 A C 2.350 180.047 177.584 0.188 0.000 1.186 278 A CA 1.966 53.990 52.037 -0.022 0.000 0.620 278 A CB -0.981 17.679 19.000 -0.566 0.000 0.822 278 A HN 0.468 nan 8.150 nan 0.000 0.443 279 S N -0.321 115.521 115.700 0.236 0.000 2.359 279 S HA -0.146 4.324 4.470 0.000 0.000 0.224 279 S C 1.884 176.566 174.600 0.136 0.000 1.035 279 S CA 1.469 59.833 58.200 0.272 0.000 1.018 279 S CB -0.630 62.773 63.200 0.340 0.000 0.876 279 S HN 0.336 nan 8.310 nan 0.000 0.448 280 V N 1.929 121.865 119.914 0.036 0.000 2.295 280 V HA -0.164 3.956 4.120 0.000 0.000 0.246 280 V C 2.693 178.600 176.094 -0.311 0.000 1.049 280 V CA 1.959 64.136 62.300 -0.206 0.000 1.024 280 V CB -1.616 29.944 31.823 -0.439 0.000 0.648 280 V HN 0.599 nan 8.190 nan 0.000 0.447 281 G N 0.183 108.908 108.800 -0.125 0.000 2.469 281 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 281 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 281 G C 1.454 176.420 174.900 0.111 0.000 1.150 281 G CA 1.093 46.223 45.100 0.051 0.000 0.763 281 G HN 0.404 nan 8.290 nan 0.000 0.561 282 I N 0.696 121.368 120.570 0.169 0.000 2.286 282 I HA -0.001 4.169 4.170 0.000 0.000 0.245 282 I C 2.826 178.996 176.117 0.087 0.000 1.104 282 I CA 0.630 62.040 61.300 0.182 0.000 1.397 282 I CB -1.129 36.983 38.000 0.187 0.000 1.072 282 I HN 0.157 nan 8.210 nan 0.000 0.417 283 L N 0.149 121.402 121.223 0.051 0.000 2.187 283 L HA -0.196 4.144 4.340 0.000 0.000 0.213 283 L C 2.409 179.272 176.870 -0.011 0.000 1.100 283 L CA 1.107 55.966 54.840 0.031 0.000 0.765 283 L CB -0.454 41.630 42.059 0.042 0.000 0.904 283 L HN 0.220 nan 8.230 nan 0.000 0.437 284 L N -1.415 119.791 121.223 -0.027 0.000 2.418 284 L HA 0.018 4.358 4.340 0.000 0.000 0.218 284 L C 0.780 177.582 176.870 -0.113 0.000 1.125 284 L CA 0.121 54.953 54.840 -0.014 0.000 0.835 284 L CB -0.301 41.736 42.059 -0.038 0.000 0.953 284 L HN 0.057 nan 8.230 nan 0.000 0.454 285 T N 0.228 114.736 114.554 -0.075 0.000 2.761 285 T HA 0.406 4.756 4.350 0.000 0.000 0.296 285 T C 1.053 175.495 174.700 -0.430 0.000 0.934 285 T CA 0.641 62.566 62.100 -0.291 0.000 1.091 285 T CB 1.274 70.064 68.868 -0.129 0.000 0.896 285 T HN 0.514 nan 8.240 nan 0.000 0.515 286 G N 3.861 112.375 108.800 -0.477 0.000 2.498 286 G HA2 -0.364 3.596 3.960 0.000 0.000 0.229 286 G HA3 -0.364 3.596 3.960 0.000 0.000 0.229 286 G C 1.340 176.130 174.900 -0.184 0.000 1.156 286 G CA 0.640 45.647 45.100 -0.155 0.000 0.680 286 G HN 0.677 nan 8.290 nan 0.000 0.512 287 T N 0.424 114.784 114.554 -0.323 0.000 2.614 287 T HA 0.069 4.419 4.350 0.000 0.000 0.263 287 T C 1.812 176.034 174.700 -0.798 0.000 1.055 287 T CA 2.038 63.737 62.100 -0.669 0.000 1.162 287 T CB -0.265 68.025 68.868 -0.964 0.000 0.863 287 T HN 0.334 nan 8.240 nan 0.000 0.414 288 F N -0.194 119.678 119.950 -0.131 0.000 2.752 288 F HA 0.449 4.976 4.527 0.000 0.000 0.310 288 F C 0.251 175.913 175.800 -0.230 0.000 1.097 288 F CA -0.847 57.068 58.000 -0.141 0.000 1.238 288 F CB 0.527 39.455 39.000 -0.120 0.000 1.061 288 F HN -0.129 nan 8.300 nan 0.000 0.591 289 V N 0.414 120.149 119.914 -0.298 0.000 2.531 289 V HA 0.287 4.407 4.120 0.000 0.000 0.301 289 V C -0.167 175.645 176.094 -0.470 0.000 1.034 289 V CA -0.552 61.408 62.300 -0.567 0.000 0.865 289 V CB 2.053 32.987 31.823 -1.483 0.000 0.995 289 V HN -0.114 nan 8.190 nan 0.000 0.424 290 D N 2.468 122.729 120.400 -0.232 0.000 2.490 290 D HA 0.072 4.712 4.640 0.000 0.000 0.244 290 D C 0.596 176.911 176.300 0.025 0.000 0.979 290 D CA 0.862 54.841 54.000 -0.034 0.000 0.924 290 D CB 0.477 41.279 40.800 0.002 0.000 1.075 290 D HN 0.482 nan 8.370 nan 0.000 0.488 291 N N 0.145 118.842 118.700 -0.005 0.000 2.569 291 N HA 0.040 4.780 4.740 0.000 0.000 0.254 291 N C 0.173 175.807 175.510 0.206 0.000 1.004 291 N CA -0.328 52.792 53.050 0.117 0.000 0.904 291 N CB 0.333 38.895 38.487 0.125 0.000 1.165 291 N HN 0.073 nan 8.380 nan 0.000 0.513 292 W N 1.842 123.299 121.300 0.262 0.000 2.363 292 W HA -0.197 4.463 4.660 0.000 0.000 0.296 292 W C 1.765 178.524 176.519 0.399 0.000 1.212 292 W CA 0.476 58.001 57.345 0.300 0.000 1.260 292 W CB -0.232 29.355 29.460 0.212 0.000 1.131 292 W HN 0.648 nan 8.180 nan 0.000 0.530 293 Y N 0.588 121.132 120.300 0.407 0.000 2.165 293 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 293 Y C 2.054 178.012 175.900 0.097 0.000 1.155 293 Y CA 1.806 59.942 58.100 0.061 0.000 1.164 293 Y CB -0.718 37.649 38.460 -0.155 0.000 0.978 293 Y HN -0.126 nan 8.280 nan 0.000 0.513 294 L N -1.766 119.485 121.223 0.046 0.000 2.179 294 L HA -0.151 4.189 4.340 0.000 0.000 0.208 294 L C 2.241 179.101 176.870 -0.016 0.000 1.096 294 L CA 1.126 55.907 54.840 -0.098 0.000 0.779 294 L CB -0.683 41.389 42.059 0.021 0.000 0.922 294 L HN 0.447 nan 8.230 nan 0.000 0.443 295 W N 0.168 121.465 121.300 -0.004 0.000 2.358 295 W HA -0.236 4.424 4.660 0.000 0.000 0.303 295 W C 2.568 179.158 176.519 0.118 0.000 1.208 295 W CA 1.415 58.800 57.345 0.066 0.000 1.274 295 W CB -0.384 29.184 29.460 0.180 0.000 1.138 295 W HN 0.061 nan 8.180 nan 0.000 0.515 296 C N -0.393 119.132 119.300 0.375 0.000 2.432 296 C HA -0.199 4.261 4.460 0.000 0.000 0.277 296 C C 2.784 177.687 174.990 -0.145 0.000 1.249 296 C CA 1.462 60.579 59.018 0.164 0.000 1.725 296 C CB -1.324 26.655 27.740 0.398 0.000 2.028 296 C HN 0.251 nan 8.230 nan 0.000 0.477 297 V N 1.159 120.893 119.914 -0.301 0.000 2.407 297 V HA -0.231 3.889 4.120 0.000 0.000 0.248 297 V C 2.444 178.356 176.094 -0.305 0.000 1.055 297 V CA 2.221 64.302 62.300 -0.365 0.000 1.049 297 V CB -0.696 30.809 31.823 -0.530 0.000 0.662 297 V HN 0.622 nan 8.190 nan 0.000 0.455 298 K N -0.805 119.375 120.400 -0.366 0.000 2.147 298 K HA -0.206 4.114 4.320 0.000 0.000 0.205 298 K C 1.887 178.134 176.600 -0.590 0.000 1.049 298 K CA 1.544 57.548 56.287 -0.472 0.000 0.936 298 K CB -0.113 32.043 32.500 -0.574 0.000 0.722 298 K HN 0.527 nan 8.250 nan 0.000 0.446 299 H N -1.589 117.259 119.070 -0.369 0.000 2.586 299 H HA 0.185 4.741 4.556 0.000 0.000 0.273 299 H C 1.089 176.280 175.328 -0.229 0.000 0.997 299 H CA 0.790 56.621 56.048 -0.362 0.000 1.177 299 H CB 1.334 30.728 29.762 -0.613 0.000 1.471 299 H HN 0.551 nan 8.280 nan 0.000 0.538 300 G N 0.306 109.036 108.800 -0.116 0.000 2.194 300 G HA2 -0.345 3.615 3.960 0.000 0.000 0.236 300 G HA3 -0.345 3.615 3.960 0.000 0.000 0.236 300 G C 1.580 176.451 174.900 -0.049 0.000 0.987 300 G CA 0.601 45.654 45.100 -0.078 0.000 0.635 300 G HN 0.562 nan 8.290 nan 0.000 0.520 301 A N 0.705 123.507 122.820 -0.030 0.000 1.858 301 A HA 0.523 4.843 4.320 0.000 0.000 0.216 301 A C 2.023 179.648 177.584 0.068 0.000 1.190 301 A CA 2.179 54.232 52.037 0.026 0.000 0.617 301 A CB -0.783 18.264 19.000 0.077 0.000 0.827 301 A HN 2.212 nan 8.150 nan 0.000 0.443 302 A N 1.176 124.040 122.820 0.073 0.000 2.511 302 A HA 0.472 4.792 4.320 0.000 0.000 0.242 302 A C -1.435 176.199 177.584 0.082 0.000 1.069 302 A CA -0.767 51.373 52.037 0.173 0.000 0.763 302 A CB -0.518 18.474 19.000 -0.014 0.000 1.001 302 A HN 0.460 nan 8.150 nan 0.000 0.498 303 P HA 0.471 nan 4.420 nan 0.000 0.273 303 P C -0.917 176.217 177.300 -0.277 0.000 1.250 303 P CA -0.059 62.982 63.100 -0.099 0.000 0.793 303 P CB 0.755 32.419 31.700 -0.061 0.000 1.011 304 D N -1.390 118.654 120.400 -0.592 0.000 2.717 304 D HA 0.466 5.106 4.640 0.000 0.000 0.223 304 D C -1.720 174.151 176.300 -0.715 0.000 1.240 304 D CA -0.513 53.140 54.000 -0.579 0.000 0.801 304 D CB 0.921 41.612 40.800 -0.181 0.000 1.556 304 D HN 0.271 nan 8.370 nan 0.000 0.462 305 Y N 0.489 120.825 120.300 0.060 0.000 2.570 305 Y HA 0.603 5.153 4.550 0.000 0.000 0.345 305 Y C -1.854 174.076 175.900 0.051 0.000 1.014 305 Y CA -2.080 56.051 58.100 0.052 0.000 1.063 305 Y CB 0.368 38.858 38.460 0.049 0.000 1.272 305 Y HN 0.229 nan 8.280 nan 0.000 0.477 306 P HA 0.212 nan 4.420 nan 0.000 0.267 306 P C -0.610 176.788 177.300 0.163 0.000 1.200 306 P CA -0.279 62.908 63.100 0.146 0.000 0.772 306 P CB 0.428 32.205 31.700 0.129 0.000 0.855 307 A N 1.571 124.462 122.820 0.118 0.000 2.386 307 A HA 0.199 4.519 4.320 0.000 0.000 0.246 307 A C 0.231 177.906 177.584 0.151 0.000 1.089 307 A CA 0.124 52.232 52.037 0.120 0.000 0.790 307 A CB -0.155 18.888 19.000 0.072 0.000 1.042 307 A HN 0.765 nan 8.150 nan 0.000 0.497 308 Y N 0.620 120.934 120.300 0.022 0.000 2.736 308 Y HA 0.404 4.954 4.550 0.000 0.000 0.272 308 Y C 0.208 176.112 175.900 0.007 0.000 1.118 308 Y CA 0.039 58.145 58.100 0.011 0.000 1.248 308 Y CB 0.178 38.638 38.460 -0.000 0.000 1.437 308 Y HN 0.446 nan 8.280 nan 0.000 0.481 309 L N 2.978 124.292 121.223 0.152 0.000 2.379 309 L HA 0.387 4.727 4.340 0.000 0.000 0.269 309 L C -2.094 174.792 176.870 0.026 0.000 1.084 309 L CA -2.124 52.741 54.840 0.041 0.000 0.802 309 L CB 0.345 42.462 42.059 0.097 0.000 1.175 309 L HN 0.054 nan 8.230 nan 0.000 0.448 310 P HA -0.036 nan 4.420 nan 0.000 0.263 310 P C -0.553 176.758 177.300 0.018 0.000 1.175 310 P CA -0.098 63.003 63.100 0.002 0.000 0.761 310 P CB 0.399 32.095 31.700 -0.006 0.000 0.794 311 A N 3.392 126.224 122.820 0.020 0.000 2.561 311 A HA 0.191 4.511 4.320 0.000 0.000 0.251 311 A C 0.386 177.981 177.584 0.018 0.000 1.062 311 A CA 0.627 52.679 52.037 0.025 0.000 0.761 311 A CB -0.574 18.441 19.000 0.024 0.000 0.986 311 A HN 0.490 nan 8.150 nan 0.000 0.510 312 T N 6.010 120.575 114.554 0.020 0.000 2.801 312 T HA 0.476 4.826 4.350 0.000 0.000 0.306 312 T C -2.167 172.540 174.700 0.012 0.000 1.020 312 T CA -0.557 61.551 62.100 0.014 0.000 0.948 312 T CB 0.650 69.526 68.868 0.014 0.000 0.962 312 T HN 0.610 nan 8.240 nan 0.000 0.465 313 P HA 0.139 nan 4.420 nan 0.000 0.267 313 P C -0.160 177.143 177.300 0.005 0.000 1.200 313 P CA -0.505 62.600 63.100 0.007 0.000 0.772 313 P CB 0.469 32.172 31.700 0.005 0.000 0.855 314 D N 2.452 122.855 120.400 0.005 0.000 2.382 314 D HA 0.010 4.650 4.640 0.000 0.000 0.259 314 D C -1.474 174.826 176.300 0.000 0.000 1.224 314 D CA -1.636 52.365 54.000 0.002 0.000 0.894 314 D CB 0.681 41.482 40.800 0.002 0.000 1.127 314 D HN 0.122 nan 8.370 nan 0.000 0.487 315 P HA -0.111 nan 4.420 nan 0.000 0.216 315 P C 0.994 178.292 177.300 -0.002 0.000 1.150 315 P CA 1.194 64.293 63.100 -0.001 0.000 0.837 315 P CB 0.138 31.837 31.700 -0.002 0.000 0.786 316 A N 0.290 123.108 122.820 -0.003 0.000 2.024 316 A HA -0.195 4.125 4.320 0.000 0.000 0.220 316 A C 2.313 179.895 177.584 -0.004 0.000 1.164 316 A CA 2.282 54.316 52.037 -0.004 0.000 0.643 316 A CB -1.530 17.466 19.000 -0.006 0.000 0.806 316 A HN 0.377 nan 8.150 nan 0.000 0.451 317 S N -0.826 114.873 115.700 -0.002 0.000 2.528 317 S HA 0.235 4.705 4.470 0.000 0.000 0.219 317 S C 0.681 175.280 174.600 -0.002 0.000 0.985 317 S CA -0.366 57.833 58.200 -0.002 0.000 0.914 317 S CB -0.609 62.590 63.200 -0.001 0.000 0.776 317 S HN 0.384 nan 8.310 nan 0.000 0.526 318 L N 3.093 124.315 121.223 -0.002 0.000 2.514 318 L HA 0.173 4.513 4.340 0.000 0.000 0.280 318 L C -1.876 174.993 176.870 -0.002 0.000 1.223 318 L CA -1.374 53.465 54.840 -0.002 0.000 0.864 318 L CB -0.350 41.708 42.059 -0.002 0.000 1.118 318 L HN 0.158 nan 8.230 nan 0.000 0.494 319 P HA -0.098 nan 4.420 nan 0.000 0.251 319 P C 0.765 178.063 177.300 -0.002 0.000 1.154 319 P CA 1.067 64.165 63.100 -0.002 0.000 0.805 319 P CB 0.143 31.842 31.700 -0.002 0.000 0.759 320 G N 2.312 111.111 108.800 -0.003 0.000 2.176 320 G HA2 -0.173 3.787 3.960 0.000 0.000 0.253 320 G HA3 -0.173 3.787 3.960 0.000 0.000 0.253 320 G C 0.379 175.277 174.900 -0.003 0.000 0.979 320 G CA -0.005 45.093 45.100 -0.003 0.000 0.641 320 G HN 0.884 nan 8.290 nan 0.000 0.530 321 A N 0.737 123.555 122.820 -0.003 0.000 2.477 321 A HA 0.663 4.983 4.320 0.000 0.000 0.246 321 A C -0.423 177.159 177.584 -0.004 0.000 1.078 321 A CA -0.111 51.924 52.037 -0.003 0.000 0.770 321 A CB 0.078 19.076 19.000 -0.003 0.000 1.011 321 A HN 0.292 nan 8.150 nan 0.000 0.494 322 P HA 0.287 nan 4.420 nan 0.000 0.285 322 P C -0.019 177.278 177.300 -0.005 0.000 1.282 322 P CA -0.335 62.762 63.100 -0.004 0.000 0.778 322 P CB 0.350 32.047 31.700 -0.005 0.000 1.222 323 K N 0.000 120.396 120.400 -0.006 0.000 2.780 323 K HA 0.000 4.320 4.320 0.000 0.000 0.191 323 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 323 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543