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 3m96_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.353 175.328 0.041 0.000 0.993 4 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 4 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 5 W N 2.154 123.565 121.300 0.185 0.000 2.137 5 W HA 0.614 5.274 4.660 0.000 0.000 0.344 5 W C -0.412 176.112 176.519 0.007 0.000 1.286 5 W CA 0.650 58.026 57.345 0.052 0.000 1.240 5 W CB 0.811 30.137 29.460 -0.223 0.000 1.141 5 W HN 0.325 nan 8.180 nan 0.000 0.579 6 G N 1.341 110.284 108.800 0.238 0.000 2.726 6 G HA2 0.339 4.274 3.960 -0.042 0.000 0.198 6 G HA3 0.339 4.274 3.960 -0.042 0.000 0.198 6 G C -1.633 173.249 174.900 -0.030 0.000 1.195 6 G CA -0.659 44.375 45.100 -0.110 0.000 0.951 6 G HN 0.459 nan 8.290 nan 0.000 0.532 7 Y N 0.961 121.249 120.300 -0.019 0.000 2.557 7 Y HA 0.445 4.962 4.550 -0.056 0.000 0.247 7 Y C 1.610 177.438 175.900 -0.120 0.000 1.164 7 Y CA -0.148 57.936 58.100 -0.027 0.000 1.218 7 Y CB 0.966 39.400 38.460 -0.045 0.000 1.210 7 Y HN 0.621 nan 8.280 nan 0.000 0.529 8 G N 0.049 108.834 108.800 -0.025 0.000 2.563 8 G HA2 0.133 4.068 3.960 -0.042 0.000 0.283 8 G HA3 0.133 4.068 3.960 -0.042 0.000 0.283 8 G C 0.816 175.680 174.900 -0.061 0.000 1.309 8 G CA -0.334 44.742 45.100 -0.041 0.000 1.022 8 G HN 0.108 nan 8.290 nan 0.000 0.501 9 K N -1.160 119.174 120.400 -0.110 0.000 2.148 9 K HA -0.076 4.219 4.320 -0.042 0.000 0.204 9 K C 1.795 178.220 176.600 -0.291 0.000 1.050 9 K CA 1.571 57.722 56.287 -0.227 0.000 0.942 9 K CB -0.119 32.141 32.500 -0.400 0.000 0.724 9 K HN 0.572 nan 8.250 nan 0.000 0.446 10 H N -1.175 117.830 119.070 -0.109 0.000 2.592 10 H HA 0.148 4.678 4.556 -0.044 0.000 0.265 10 H C 0.247 175.152 175.328 -0.705 0.000 0.955 10 H CA 0.889 56.721 56.048 -0.360 0.000 1.175 10 H CB 0.436 30.052 29.762 -0.245 0.000 1.433 10 H HN 0.389 nan 8.280 nan 0.000 0.537 11 N N 0.041 118.592 118.700 -0.248 0.000 2.240 11 N HA 0.084 4.799 4.740 -0.042 0.000 0.240 11 N C 0.740 176.355 175.510 0.175 0.000 1.277 11 N CA -0.019 52.951 53.050 -0.133 0.000 0.873 11 N CB 0.067 38.452 38.487 -0.171 0.000 1.222 11 N HN 0.035 nan 8.380 nan 0.000 0.507 12 G N 1.073 109.930 108.800 0.095 0.000 2.525 12 G HA2 0.356 4.291 3.960 -0.042 0.000 0.287 12 G HA3 0.356 4.291 3.960 -0.042 0.000 0.287 12 G C -1.534 172.977 174.900 -0.648 0.000 1.350 12 G CA -1.336 43.694 45.100 -0.117 0.000 1.039 12 G HN -0.107 nan 8.290 nan 0.000 0.513 13 P HA -0.138 nan 4.420 nan 0.000 0.218 13 P C 1.435 178.239 177.300 -0.827 0.000 1.150 13 P CA 1.147 63.216 63.100 -1.718 0.000 0.841 13 P CB 0.245 31.268 31.700 -1.129 0.000 0.784 14 E N -2.075 117.835 120.200 -0.483 0.000 2.482 14 E HA -0.114 4.211 4.350 -0.042 0.000 0.196 14 E C 1.563 178.014 176.600 -0.248 0.000 1.047 14 E CA 0.757 56.966 56.400 -0.318 0.000 0.869 14 E CB -0.629 28.872 29.700 -0.332 0.000 0.836 14 E HN 0.554 nan 8.360 nan 0.000 0.520 15 H N -1.827 117.209 119.070 -0.057 0.000 2.582 15 H HA 0.012 4.544 4.556 -0.041 0.000 0.269 15 H C 1.273 176.706 175.328 0.176 0.000 0.962 15 H CA 0.123 56.213 56.048 0.069 0.000 1.230 15 H CB 0.134 29.945 29.762 0.083 0.000 1.445 15 H HN 0.211 nan 8.280 nan 0.000 0.528 16 W N 2.074 123.469 121.300 0.158 0.000 2.364 16 W HA -0.148 4.487 4.660 -0.042 0.000 0.281 16 W C 2.394 179.002 176.519 0.148 0.000 1.219 16 W CA 1.381 58.819 57.345 0.154 0.000 1.220 16 W CB -1.194 28.284 29.460 0.029 0.000 1.127 16 W HN 0.586 nan 8.180 nan 0.000 0.556 17 H N -1.069 118.183 119.070 0.303 0.000 2.489 17 H HA -0.019 4.512 4.556 -0.041 0.000 0.293 17 H C 1.849 177.247 175.328 0.117 0.000 1.066 17 H CA 1.779 57.936 56.048 0.181 0.000 1.305 17 H CB -0.526 29.294 29.762 0.096 0.000 1.386 17 H HN 0.028 nan 8.280 nan 0.000 0.551 18 K N 0.079 120.162 120.400 -0.527 0.000 2.062 18 K HA -0.094 4.201 4.320 -0.042 0.000 0.205 18 K C 1.238 177.721 176.600 -0.195 0.000 1.051 18 K CA 1.386 57.459 56.287 -0.356 0.000 0.941 18 K CB 0.140 32.471 32.500 -0.283 0.000 0.719 18 K HN 0.307 nan 8.250 nan 0.000 0.440 19 D N -0.774 119.499 120.400 -0.211 0.000 2.333 19 D HA 0.018 4.633 4.640 -0.042 0.000 0.208 19 D C -0.389 175.383 176.300 -0.879 0.000 0.984 19 D CA 0.730 54.403 54.000 -0.545 0.000 0.873 19 D CB 0.401 40.741 40.800 -0.767 0.000 0.935 19 D HN 0.023 nan 8.370 nan 0.000 0.521 20 F N -0.023 119.918 119.950 -0.015 0.000 2.710 20 F HA 0.269 4.770 4.527 -0.043 0.000 0.345 20 F C -1.770 174.050 175.800 0.035 0.000 1.362 20 F CA -1.867 56.117 58.000 -0.026 0.000 1.175 20 F CB 1.786 40.721 39.000 -0.108 0.000 1.561 20 F HN -0.230 nan 8.300 nan 0.000 0.593 21 P HA -0.178 nan 4.420 nan 0.000 0.223 21 P C 1.985 179.366 177.300 0.136 0.000 1.144 21 P CA 1.224 64.405 63.100 0.135 0.000 0.783 21 P CB 0.576 32.320 31.700 0.074 0.000 0.771 22 I N -0.679 119.970 120.570 0.131 0.000 2.800 22 I HA -0.225 3.920 4.170 -0.042 0.000 0.266 22 I C 1.900 178.086 176.117 0.114 0.000 1.249 22 I CA 0.661 62.024 61.300 0.105 0.000 1.458 22 I CB -0.179 37.872 38.000 0.085 0.000 1.093 22 I HN -0.103 nan 8.210 nan 0.000 0.466 23 A N 0.548 123.464 122.820 0.161 0.000 2.024 23 A HA -0.200 4.095 4.320 -0.042 0.000 0.220 23 A C 1.952 179.603 177.584 0.111 0.000 1.164 23 A CA 1.374 53.512 52.037 0.169 0.000 0.643 23 A CB -0.285 18.876 19.000 0.267 0.000 0.806 23 A HN 0.461 nan 8.150 nan 0.000 0.451 24 K N 0.065 120.518 120.400 0.089 0.000 2.570 24 K HA 0.242 4.537 4.320 -0.042 0.000 0.210 24 K C 0.840 177.462 176.600 0.037 0.000 1.048 24 K CA 0.064 56.372 56.287 0.035 0.000 1.167 24 K CB 0.470 32.969 32.500 -0.002 0.000 0.892 24 K HN 0.392 nan 8.250 nan 0.000 0.480 25 G N 0.828 109.660 108.800 0.054 0.000 2.553 25 G HA2 -0.015 3.920 3.960 -0.042 0.000 0.278 25 G HA3 -0.015 3.920 3.960 -0.042 0.000 0.278 25 G C 0.501 175.430 174.900 0.048 0.000 1.349 25 G CA -0.353 44.778 45.100 0.051 0.000 1.037 25 G HN 0.096 nan 8.290 nan 0.000 0.508 26 E N -0.630 119.601 120.200 0.051 0.000 2.478 26 E HA 0.010 4.334 4.350 -0.042 0.000 0.194 26 E C 1.053 177.698 176.600 0.075 0.000 1.045 26 E CA 0.240 56.672 56.400 0.054 0.000 0.868 26 E CB 0.297 30.025 29.700 0.047 0.000 0.885 26 E HN 0.632 nan 8.360 nan 0.000 0.505 27 R N 0.320 120.877 120.500 0.095 0.000 2.593 27 R HA 0.263 4.578 4.340 -0.042 0.000 0.258 27 R C -0.237 176.161 176.300 0.165 0.000 1.410 27 R CA -0.421 55.764 56.100 0.142 0.000 1.537 27 R CB 0.289 30.674 30.300 0.141 0.000 1.362 27 R HN -0.240 nan 8.270 nan 0.000 0.734 28 Q N 0.893 120.775 119.800 0.136 0.000 2.259 28 Q HA 0.410 4.725 4.340 -0.042 0.000 0.246 28 Q C -0.411 175.679 176.000 0.149 0.000 0.920 28 Q CA -0.175 55.707 55.803 0.131 0.000 0.895 28 Q CB 2.119 30.909 28.738 0.088 0.000 1.220 28 Q HN 0.362 nan 8.270 nan 0.000 0.439 29 S N 2.014 117.796 115.700 0.137 0.000 2.638 29 S HA 0.651 5.096 4.470 -0.042 0.000 0.302 29 S C -2.298 172.263 174.600 -0.064 0.000 1.096 29 S CA -1.135 57.084 58.200 0.031 0.000 0.953 29 S CB 1.988 65.211 63.200 0.038 0.000 1.107 29 S HN 0.454 nan 8.310 nan 0.000 0.503 30 P HA 0.468 nan 4.420 nan 0.000 0.297 30 P C -0.921 176.177 177.300 -0.337 0.000 1.303 30 P CA -0.344 62.390 63.100 -0.610 0.000 0.753 30 P CB 0.424 31.560 31.700 -0.941 0.000 1.281 31 V N -4.958 114.746 119.914 -0.350 0.000 3.181 31 V HA 0.541 4.636 4.120 -0.042 0.000 0.308 31 V C -0.901 175.103 176.094 -0.151 0.000 1.214 31 V CA -1.096 61.064 62.300 -0.235 0.000 1.053 31 V CB 1.339 32.927 31.823 -0.391 0.000 1.069 31 V HN 0.423 nan 8.190 nan 0.000 0.441 32 D N 0.765 121.083 120.400 -0.136 0.000 2.308 32 D HA 0.431 5.046 4.640 -0.042 0.000 0.251 32 D C -0.350 175.842 176.300 -0.179 0.000 1.127 32 D CA -0.044 53.887 54.000 -0.115 0.000 0.876 32 D CB 0.840 41.583 40.800 -0.096 0.000 1.176 32 D HN 0.640 nan 8.370 nan 0.000 0.446 33 I N 3.458 123.900 120.570 -0.215 0.000 2.291 33 I HA 0.113 4.258 4.170 -0.042 0.000 0.290 33 I C 0.032 175.942 176.117 -0.345 0.000 1.050 33 I CA -0.584 60.488 61.300 -0.380 0.000 1.245 33 I CB 0.924 38.534 38.000 -0.649 0.000 1.405 33 I HN 0.362 nan 8.210 nan 0.000 0.478 34 D N 5.468 125.721 120.400 -0.245 0.000 2.393 34 D HA 0.013 4.627 4.640 -0.042 0.000 0.232 34 D C 1.446 177.649 176.300 -0.162 0.000 1.192 34 D CA -0.215 53.695 54.000 -0.149 0.000 0.882 34 D CB 1.170 41.925 40.800 -0.075 0.000 1.038 34 D HN 0.661 nan 8.370 nan 0.000 0.499 35 T N 1.315 115.754 114.554 -0.190 0.000 2.929 35 T HA -0.184 4.141 4.350 -0.042 0.000 0.271 35 T C 1.517 176.127 174.700 -0.150 0.000 1.085 35 T CA 0.999 63.013 62.100 -0.144 0.000 1.125 35 T CB -0.245 68.569 68.868 -0.090 0.000 0.874 35 T HN 0.457 nan 8.240 nan 0.000 0.494 36 H N 0.920 120.012 119.070 0.038 0.000 2.436 36 H HA 0.100 4.631 4.556 -0.042 0.000 0.294 36 H C 2.395 177.737 175.328 0.023 0.000 1.048 36 H CA 1.678 57.748 56.048 0.037 0.000 1.353 36 H CB -0.378 29.398 29.762 0.023 0.000 1.414 36 H HN 0.436 nan 8.280 nan 0.000 0.536 37 T N 0.878 115.485 114.554 0.089 0.000 2.985 37 T HA 0.127 4.452 4.350 -0.042 0.000 0.266 37 T C 1.161 175.882 174.700 0.036 0.000 1.076 37 T CA 0.447 62.576 62.100 0.049 0.000 1.135 37 T CB -0.253 68.627 68.868 0.019 0.000 0.890 37 T HN 0.343 nan 8.240 nan 0.000 0.480 38 A N 2.024 124.860 122.820 0.027 0.000 2.567 38 A HA 0.288 4.583 4.320 -0.042 0.000 0.240 38 A C 0.337 177.962 177.584 0.068 0.000 1.053 38 A CA -0.038 52.038 52.037 0.064 0.000 0.755 38 A CB -0.038 19.044 19.000 0.136 0.000 0.978 38 A HN 0.243 nan 8.150 nan 0.000 0.507 39 K N 2.273 122.712 120.400 0.064 0.000 2.227 39 K HA 0.310 4.604 4.320 -0.042 0.000 0.280 39 K C -0.633 175.989 176.600 0.036 0.000 1.041 39 K CA -0.380 55.935 56.287 0.047 0.000 0.905 39 K CB 0.251 32.769 32.500 0.030 0.000 1.068 39 K HN 0.570 nan 8.250 nan 0.000 0.470 40 Y N 3.425 123.660 120.300 -0.109 0.000 2.632 40 Y HA 0.119 4.643 4.550 -0.042 0.000 0.329 40 Y C -0.511 175.331 175.900 -0.098 0.000 1.174 40 Y CA 0.162 58.165 58.100 -0.161 0.000 1.469 40 Y CB 0.493 38.850 38.460 -0.171 0.000 1.242 40 Y HN 0.645 nan 8.280 nan 0.000 0.540 41 D N 9.257 129.287 120.400 -0.616 0.000 2.464 41 D HA 0.268 4.883 4.640 -0.042 0.000 0.243 41 D C -2.068 173.804 176.300 -0.712 0.000 1.104 41 D CA -2.451 51.237 54.000 -0.519 0.000 0.883 41 D CB 1.468 42.136 40.800 -0.221 0.000 1.050 41 D HN 0.383 nan 8.370 nan 0.000 0.524 42 P HA -0.093 nan 4.420 nan 0.000 0.230 42 P C 1.039 178.205 177.300 -0.223 0.000 1.158 42 P CA 0.502 63.288 63.100 -0.522 0.000 0.769 42 P CB 0.176 31.691 31.700 -0.308 0.000 0.807 43 S N -1.164 114.425 115.700 -0.185 0.000 2.522 43 S HA 0.020 4.465 4.470 -0.042 0.000 0.227 43 S C 0.978 175.542 174.600 -0.059 0.000 0.986 43 S CA -0.152 57.992 58.200 -0.092 0.000 0.929 43 S CB -1.109 62.051 63.200 -0.067 0.000 0.769 43 S HN 0.049 nan 8.310 nan 0.000 0.529 44 L N 1.989 123.166 121.223 -0.075 0.000 2.456 44 L HA 0.257 4.572 4.340 -0.042 0.000 0.272 44 L C 0.417 177.309 176.870 0.037 0.000 1.189 44 L CA -0.052 54.795 54.840 0.011 0.000 0.846 44 L CB 0.546 42.611 42.059 0.010 0.000 1.111 44 L HN 0.192 nan 8.230 nan 0.000 0.475 45 K N 3.147 123.599 120.400 0.088 0.000 2.095 45 K HA 0.443 4.738 4.320 -0.042 0.000 0.252 45 K C -2.359 174.321 176.600 0.133 0.000 0.977 45 K CA -1.833 54.497 56.287 0.072 0.000 0.900 45 K CB 0.610 33.131 32.500 0.035 0.000 1.060 45 K HN 0.264 nan 8.250 nan 0.000 0.449 46 P HA -0.066 nan 4.420 nan 0.000 0.267 46 P C -0.695 176.647 177.300 0.069 0.000 1.200 46 P CA -0.331 62.833 63.100 0.106 0.000 0.772 46 P CB 0.341 32.063 31.700 0.037 0.000 0.855 47 L N 2.352 123.617 121.223 0.070 0.000 2.426 47 L HA 0.252 4.567 4.340 -0.042 0.000 0.271 47 L C 0.313 177.106 176.870 -0.127 0.000 1.169 47 L CA 0.593 55.363 54.840 -0.117 0.000 0.836 47 L CB 0.310 42.245 42.059 -0.206 0.000 1.112 47 L HN 0.279 nan 8.230 nan 0.000 0.465 48 S N 4.279 119.877 115.700 -0.170 0.000 2.474 48 S HA 0.656 5.100 4.470 -0.042 0.000 0.321 48 S C -1.018 173.436 174.600 -0.244 0.000 1.080 48 S CA -0.683 57.419 58.200 -0.164 0.000 1.106 48 S CB 0.699 63.826 63.200 -0.122 0.000 0.984 48 S HN 0.406 nan 8.310 nan 0.000 0.464 49 V N 5.156 124.895 119.914 -0.291 0.000 2.350 49 V HA 0.480 4.575 4.120 -0.042 0.000 0.285 49 V C -0.294 175.547 176.094 -0.422 0.000 1.014 49 V CA -0.619 61.393 62.300 -0.481 0.000 0.831 49 V CB 1.404 32.870 31.823 -0.596 0.000 1.000 49 V HN 0.892 nan 8.190 nan 0.000 0.433 50 S N 4.866 120.374 115.700 -0.320 0.000 2.406 50 S HA 0.454 4.899 4.470 -0.042 0.000 0.224 50 S C -0.314 174.332 174.600 0.077 0.000 1.426 50 S CA -0.378 57.758 58.200 -0.106 0.000 1.179 50 S CB 0.207 63.374 63.200 -0.055 0.000 1.042 50 S HN 0.647 nan 8.310 nan 0.000 0.479 51 Y N 1.699 121.976 120.300 -0.038 0.000 2.555 51 Y HA 0.119 4.646 4.550 -0.039 0.000 0.259 51 Y C 1.788 177.678 175.900 -0.017 0.000 1.179 51 Y CA -1.509 56.570 58.100 -0.035 0.000 1.230 51 Y CB -0.317 38.114 38.460 -0.048 0.000 1.146 51 Y HN 0.577 nan 8.280 nan 0.000 0.526 52 D N -0.670 119.802 120.400 0.120 0.000 2.218 52 D HA -0.169 4.446 4.640 -0.042 0.000 0.204 52 D C 0.814 177.153 176.300 0.064 0.000 0.976 52 D CA 1.054 55.095 54.000 0.068 0.000 0.853 52 D CB 0.116 40.938 40.800 0.036 0.000 0.939 52 D HN 0.254 nan 8.370 nan 0.000 0.481 53 Q N 0.193 120.038 119.800 0.076 0.000 2.198 53 Q HA 0.362 4.677 4.340 -0.042 0.000 0.209 53 Q C 0.170 176.225 176.000 0.091 0.000 0.848 53 Q CA -0.272 55.572 55.803 0.068 0.000 0.974 53 Q CB 0.958 29.729 28.738 0.055 0.000 1.115 53 Q HN 0.312 nan 8.270 nan 0.000 0.494 54 A N 1.074 123.956 122.820 0.104 0.000 2.540 54 A HA 0.236 4.531 4.320 -0.042 0.000 0.239 54 A C 0.087 177.819 177.584 0.246 0.000 1.061 54 A CA 0.590 52.715 52.037 0.146 0.000 0.758 54 A CB 0.216 19.232 19.000 0.027 0.000 0.991 54 A HN 0.078 nan 8.150 nan 0.000 0.502 55 T N 2.677 117.433 114.554 0.336 0.000 2.977 55 T HA 0.422 4.746 4.350 -0.042 0.000 0.346 55 T C 0.306 175.086 174.700 0.133 0.000 1.140 55 T CA 0.004 62.228 62.100 0.208 0.000 1.040 55 T CB 0.266 69.210 68.868 0.127 0.000 1.046 55 T HN 0.946 nan 8.240 nan 0.000 0.494 56 S N 3.175 118.813 115.700 -0.104 0.000 2.585 56 S HA 0.493 4.938 4.470 -0.042 0.000 0.273 56 S C 0.914 175.352 174.600 -0.270 0.000 1.339 56 S CA -0.782 57.053 58.200 -0.608 0.000 1.028 56 S CB 0.893 63.747 63.200 -0.576 0.000 0.906 56 S HN 0.569 nan 8.310 nan 0.000 0.528 57 L N 0.184 121.253 121.223 -0.256 0.000 2.586 57 L HA 0.488 4.803 4.340 -0.042 0.000 0.204 57 L C 1.209 178.053 176.870 -0.044 0.000 1.053 57 L CA 0.064 54.843 54.840 -0.101 0.000 0.856 57 L CB 0.202 42.220 42.059 -0.068 0.000 1.192 57 L HN 0.721 nan 8.230 nan 0.000 0.484 58 R N -0.437 120.034 120.500 -0.049 0.000 2.716 58 R HA 0.535 4.850 4.340 -0.042 0.000 0.271 58 R C -2.030 174.231 176.300 -0.064 0.000 1.028 58 R CA -0.568 55.527 56.100 -0.009 0.000 0.883 58 R CB 2.727 33.003 30.300 -0.040 0.000 1.250 58 R HN -0.029 nan 8.270 nan 0.000 0.465 59 I N 3.084 123.584 120.570 -0.117 0.000 2.498 59 I HA 0.470 4.615 4.170 -0.042 0.000 0.290 59 I C -1.787 174.240 176.117 -0.150 0.000 1.032 59 I CA -1.087 60.065 61.300 -0.247 0.000 1.073 59 I CB 1.772 39.428 38.000 -0.573 0.000 1.251 59 I HN 0.527 nan 8.210 nan 0.000 0.426 60 L N 7.989 129.162 121.223 -0.083 0.000 2.410 60 L HA 0.521 4.836 4.340 -0.042 0.000 0.270 60 L C -1.009 175.877 176.870 0.026 0.000 0.983 60 L CA -0.293 54.525 54.840 -0.038 0.000 0.822 60 L CB 1.653 43.694 42.059 -0.030 0.000 1.285 60 L HN 0.583 nan 8.230 nan 0.000 0.409 61 N N 2.906 121.615 118.700 0.016 0.000 2.406 61 N HA 0.139 4.854 4.740 -0.042 0.000 0.251 61 N C -0.112 175.411 175.510 0.022 0.000 1.069 61 N CA -0.095 52.987 53.050 0.053 0.000 0.947 61 N CB 0.618 39.121 38.487 0.026 0.000 1.111 61 N HN 0.756 nan 8.380 nan 0.000 0.497 62 N N 2.975 121.694 118.700 0.032 0.000 2.214 62 N HA 0.156 4.871 4.740 -0.042 0.000 0.214 62 N C 0.994 176.425 175.510 -0.132 0.000 1.132 62 N CA 0.260 53.305 53.050 -0.008 0.000 0.856 62 N CB 0.046 38.563 38.487 0.050 0.000 1.020 62 N HN 0.616 nan 8.380 nan 0.000 0.509 63 G N -0.165 108.564 108.800 -0.118 0.000 2.176 63 G HA2 -0.312 3.623 3.960 -0.042 0.000 0.253 63 G HA3 -0.312 3.623 3.960 -0.042 0.000 0.253 63 G C 0.594 175.319 174.900 -0.292 0.000 0.979 63 G CA 0.682 45.645 45.100 -0.229 0.000 0.641 63 G HN 0.557 nan 8.290 nan 0.000 0.530 64 H N -0.855 118.317 119.070 0.169 0.000 2.735 64 H HA 0.646 5.211 4.556 0.016 0.000 0.250 64 H C 1.346 176.806 175.328 0.219 0.000 0.948 64 H CA 1.336 57.556 56.048 0.287 0.000 1.137 64 H CB 0.681 30.564 29.762 0.202 0.000 1.440 64 H HN 1.054 nan 8.280 nan 0.000 0.444 65 A N 0.793 123.734 122.820 0.202 0.000 2.791 65 A HA 0.510 4.805 4.320 -0.042 0.000 0.309 65 A C -1.755 175.935 177.584 0.175 0.000 1.200 65 A CA -0.636 51.452 52.037 0.086 0.000 0.635 65 A CB 0.350 19.297 19.000 -0.088 0.000 1.393 65 A HN 0.096 nan 8.150 nan 0.000 0.557 66 F N 0.009 120.062 119.950 0.172 0.000 2.508 66 F HA 0.815 5.303 4.527 -0.065 0.000 0.325 66 F C -0.721 175.098 175.800 0.032 0.000 1.090 66 F CA -1.326 56.692 58.000 0.030 0.000 0.945 66 F CB 1.254 40.206 39.000 -0.081 0.000 1.156 66 F HN 0.255 nan 8.300 nan 0.000 0.463 67 N N 2.171 120.926 118.700 0.092 0.000 2.408 67 N HA 0.426 5.141 4.740 -0.042 0.000 0.280 67 N C -1.157 174.275 175.510 -0.130 0.000 1.002 67 N CA -0.591 52.449 53.050 -0.017 0.000 0.907 67 N CB 2.312 40.788 38.487 -0.018 0.000 1.161 67 N HN 0.531 nan 8.380 nan 0.000 0.488 68 V N 2.232 121.910 119.914 -0.392 0.000 2.406 68 V HA 0.223 4.318 4.120 -0.042 0.000 0.272 68 V C 0.401 176.279 176.094 -0.360 0.000 1.043 68 V CA -0.397 61.567 62.300 -0.559 0.000 0.915 68 V CB 0.714 31.852 31.823 -1.142 0.000 0.988 68 V HN 0.541 nan 8.190 nan 0.000 0.466 69 E N 3.649 123.675 120.200 -0.290 0.000 2.207 69 E HA 0.627 4.952 4.350 -0.042 0.000 0.270 69 E C -1.426 174.998 176.600 -0.294 0.000 0.927 69 E CA -0.449 55.874 56.400 -0.128 0.000 0.799 69 E CB 2.112 31.756 29.700 -0.093 0.000 1.172 69 E HN 0.500 nan 8.360 nan 0.000 0.404 70 F N 0.688 120.644 119.950 0.011 0.000 2.538 70 F HA 0.183 4.685 4.527 -0.041 0.000 0.325 70 F C 0.216 176.051 175.800 0.058 0.000 1.066 70 F CA -1.030 56.995 58.000 0.042 0.000 0.946 70 F CB 1.333 40.354 39.000 0.035 0.000 1.199 70 F HN 0.302 nan 8.300 nan 0.000 0.473 71 D N 1.826 122.347 120.400 0.202 0.000 2.342 71 D HA 0.051 4.666 4.640 -0.042 0.000 0.260 71 D C -0.000 176.426 176.300 0.210 0.000 1.278 71 D CA -0.091 54.008 54.000 0.165 0.000 0.910 71 D CB 0.347 41.218 40.800 0.119 0.000 1.079 71 D HN 0.504 nan 8.370 nan 0.000 0.496 72 D N 1.172 121.718 120.400 0.244 0.000 2.615 72 D HA -0.039 4.576 4.640 -0.042 0.000 0.236 72 D C 0.597 177.086 176.300 0.316 0.000 1.233 72 D CA -0.239 53.940 54.000 0.299 0.000 0.829 72 D CB -0.356 40.741 40.800 0.496 0.000 1.024 72 D HN 0.177 nan 8.370 nan 0.000 0.490 73 S N -1.557 114.269 115.700 0.209 0.000 2.556 73 S HA 0.151 4.596 4.470 -0.042 0.000 0.216 73 S C 0.634 175.319 174.600 0.143 0.000 0.970 73 S CA -0.298 58.012 58.200 0.185 0.000 0.912 73 S CB 0.195 63.472 63.200 0.128 0.000 0.790 73 S HN 0.235 nan 8.310 nan 0.000 0.504 74 Q N 0.102 119.973 119.800 0.119 0.000 2.683 74 Q HA 0.397 4.712 4.340 -0.042 0.000 0.302 74 Q C -1.877 174.153 176.000 0.050 0.000 1.042 74 Q CA -0.884 54.967 55.803 0.079 0.000 0.773 74 Q CB 0.988 29.764 28.738 0.063 0.000 1.508 74 Q HN 0.103 nan 8.270 nan 0.000 0.459 75 D N 0.653 121.067 120.400 0.023 0.000 2.470 75 D HA 0.130 4.745 4.640 -0.042 0.000 0.226 75 D C -0.205 176.102 176.300 0.011 0.000 1.196 75 D CA 0.541 54.537 54.000 -0.006 0.000 0.979 75 D CB 0.410 41.200 40.800 -0.017 0.000 1.059 75 D HN 0.291 nan 8.370 nan 0.000 0.515 76 K N 1.049 121.462 120.400 0.022 0.000 2.494 76 K HA 0.428 4.722 4.320 -0.042 0.000 0.244 76 K C 0.199 176.833 176.600 0.057 0.000 1.137 76 K CA -0.367 55.947 56.287 0.045 0.000 0.872 76 K CB 0.369 32.910 32.500 0.068 0.000 1.456 76 K HN 0.180 nan 8.250 nan 0.000 0.435 77 A N 2.571 125.430 122.820 0.065 0.000 2.527 77 A HA 0.396 4.691 4.320 -0.042 0.000 0.313 77 A C -0.297 177.396 177.584 0.182 0.000 1.410 77 A CA -0.397 51.726 52.037 0.143 0.000 1.060 77 A CB -0.556 18.395 19.000 -0.082 0.000 1.137 77 A HN 0.197 nan 8.150 nan 0.000 0.542 78 V N 1.211 121.227 119.914 0.169 0.000 2.769 78 V HA 0.843 4.938 4.120 -0.042 0.000 0.312 78 V C -0.775 175.314 176.094 -0.009 0.000 1.061 78 V CA -1.116 61.228 62.300 0.074 0.000 0.931 78 V CB 1.615 33.428 31.823 -0.018 0.000 1.010 78 V HN 0.703 nan 8.190 nan 0.000 0.433 79 L N 4.446 125.604 121.223 -0.108 0.000 2.322 79 L HA 0.868 5.182 4.340 -0.042 0.000 0.281 79 L C -0.200 176.555 176.870 -0.193 0.000 1.014 79 L CA 0.119 54.773 54.840 -0.309 0.000 0.815 79 L CB 1.224 42.819 42.059 -0.773 0.000 1.247 79 L HN 1.112 nan 8.230 nan 0.000 0.421 80 K N 3.072 123.356 120.400 -0.193 0.000 2.507 80 K HA 0.924 5.218 4.320 -0.042 0.000 0.284 80 K C -0.010 176.499 176.600 -0.151 0.000 1.038 80 K CA -0.523 55.691 56.287 -0.122 0.000 0.903 80 K CB 0.747 33.211 32.500 -0.060 0.000 1.531 80 K HN 0.947 nan 8.250 nan 0.000 0.430 81 G N -0.353 108.387 108.800 -0.100 0.000 2.562 81 G HA2 0.122 4.056 3.960 -0.042 0.000 0.250 81 G HA3 0.122 4.056 3.960 -0.042 0.000 0.250 81 G C 0.653 175.482 174.900 -0.119 0.000 1.269 81 G CA 0.629 45.678 45.100 -0.085 0.000 0.919 81 G HN 1.903 nan 8.290 nan 0.000 0.574 82 G N -0.695 108.059 108.800 -0.075 0.000 2.596 82 G HA2 -0.051 3.884 3.960 -0.042 0.000 0.295 82 G HA3 -0.051 3.884 3.960 -0.042 0.000 0.295 82 G C -0.371 174.529 174.900 0.000 0.000 1.240 82 G CA 1.730 46.782 45.100 -0.080 0.000 0.985 82 G HN 1.586 nan 8.290 nan 0.000 0.555 83 P HA 0.224 nan 4.420 nan 0.000 0.249 83 P C 0.652 177.920 177.300 -0.052 0.000 1.229 83 P CA 0.324 63.419 63.100 -0.008 0.000 0.788 83 P CB -0.034 31.677 31.700 0.018 0.000 1.072 84 L N 0.230 121.392 121.223 -0.102 0.000 2.375 84 L HA 0.282 4.597 4.340 -0.042 0.000 0.271 84 L C 1.324 178.205 176.870 0.018 0.000 1.107 84 L CA -0.347 54.450 54.840 -0.072 0.000 0.806 84 L CB 0.513 42.458 42.059 -0.192 0.000 1.146 84 L HN -0.294 nan 8.230 nan 0.000 0.447 85 D N 0.953 121.404 120.400 0.085 0.000 2.367 85 D HA 0.139 4.753 4.640 -0.042 0.000 0.207 85 D C 0.810 177.142 176.300 0.053 0.000 1.034 85 D CA 0.538 54.573 54.000 0.058 0.000 0.861 85 D CB 1.048 41.874 40.800 0.044 0.000 0.943 85 D HN 0.753 nan 8.370 nan 0.000 0.515 86 G N -0.446 108.425 108.800 0.119 0.000 3.382 86 G HA2 0.397 4.332 3.960 -0.042 0.000 0.183 86 G HA3 0.397 4.332 3.960 -0.042 0.000 0.183 86 G C -0.785 174.136 174.900 0.036 0.000 1.246 86 G CA -0.047 45.054 45.100 0.002 0.000 0.828 86 G HN 0.141 nan 8.290 nan 0.000 0.728 87 T N -1.948 112.558 114.554 -0.079 0.000 2.921 87 T HA 0.675 5.000 4.350 -0.042 0.000 0.297 87 T C -1.841 172.753 174.700 -0.176 0.000 1.013 87 T CA -0.489 61.589 62.100 -0.036 0.000 0.990 87 T CB 1.865 70.678 68.868 -0.092 0.000 1.023 87 T HN 0.297 nan 8.240 nan 0.000 0.447 88 Y N 0.952 121.135 120.300 -0.195 0.000 2.364 88 Y HA 0.651 5.175 4.550 -0.043 0.000 0.340 88 Y C 0.556 176.315 175.900 -0.235 0.000 0.975 88 Y CA -1.270 56.703 58.100 -0.211 0.000 1.089 88 Y CB 1.975 40.352 38.460 -0.139 0.000 1.192 88 Y HN 0.680 nan 8.280 nan 0.000 0.454 89 R N 2.806 123.081 120.500 -0.375 0.000 2.407 89 R HA 0.508 4.822 4.340 -0.042 0.000 0.303 89 R C -1.159 175.019 176.300 -0.204 0.000 0.981 89 R CA -1.038 54.825 56.100 -0.396 0.000 0.905 89 R CB 0.834 30.615 30.300 -0.864 0.000 1.099 89 R HN 0.720 nan 8.270 nan 0.000 0.459 90 L N 5.544 126.744 121.223 -0.038 0.000 2.462 90 L HA 0.121 4.435 4.340 -0.042 0.000 0.272 90 L C 0.396 177.219 176.870 -0.080 0.000 1.166 90 L CA 0.830 55.517 54.840 -0.254 0.000 0.880 90 L CB 0.720 42.497 42.059 -0.469 0.000 1.142 90 L HN 0.877 nan 8.230 nan 0.000 0.473 91 I N 2.470 123.064 120.570 0.039 0.000 3.718 91 I HA 0.175 4.320 4.170 -0.042 0.000 0.297 91 I C -0.296 175.945 176.117 0.206 0.000 1.220 91 I CA 0.036 61.468 61.300 0.221 0.000 1.381 91 I CB 0.285 38.487 38.000 0.335 0.000 1.238 91 I HN 0.895 nan 8.210 nan 0.000 0.448 92 Q N 0.349 120.230 119.800 0.134 0.000 2.578 92 Q HA 0.379 4.694 4.340 -0.042 0.000 0.284 92 Q C -1.245 174.875 176.000 0.199 0.000 0.960 92 Q CA -0.827 55.095 55.803 0.199 0.000 0.809 92 Q CB 1.299 30.087 28.738 0.083 0.000 1.462 92 Q HN 0.158 nan 8.270 nan 0.000 0.392 93 F N -1.079 118.969 119.950 0.163 0.000 2.593 93 F HA 0.936 5.442 4.527 -0.034 0.000 0.320 93 F C -0.596 175.186 175.800 -0.030 0.000 1.060 93 F CA -0.629 57.358 58.000 -0.021 0.000 0.940 93 F CB 1.888 40.829 39.000 -0.098 0.000 1.268 93 F HN 0.866 nan 8.300 nan 0.000 0.475 94 H N -0.849 118.283 119.070 0.102 0.000 2.948 94 H HA 0.604 5.138 4.556 -0.037 0.000 0.315 94 H C -2.302 172.847 175.328 -0.297 0.000 1.360 94 H CA -1.211 54.748 56.048 -0.148 0.000 1.125 94 H CB 1.602 31.281 29.762 -0.138 0.000 1.844 94 H HN 0.673 nan 8.280 nan 0.000 0.529 95 F N -0.190 119.685 119.950 -0.126 0.000 2.611 95 F HA 0.474 4.971 4.527 -0.049 0.000 0.324 95 F C 0.200 176.018 175.800 0.031 0.000 1.061 95 F CA -0.688 57.339 58.000 0.045 0.000 0.954 95 F CB 1.887 41.013 39.000 0.211 0.000 1.301 95 F HN 0.412 nan 8.300 nan 0.000 0.482 96 H N -0.006 119.372 119.070 0.513 0.000 2.538 96 H HA 0.414 4.948 4.556 -0.036 0.000 0.353 96 H C -1.427 174.217 175.328 0.528 0.000 1.109 96 H CA -0.881 55.365 56.048 0.331 0.000 1.192 96 H CB 2.147 32.063 29.762 0.257 0.000 1.555 96 H HN 0.807 nan 8.280 nan 0.000 0.518 97 W N 1.143 122.680 121.300 0.394 0.000 2.988 97 W HA 0.652 5.276 4.660 -0.060 0.000 0.355 97 W C -0.902 175.824 176.519 0.345 0.000 1.233 97 W CA -1.334 56.209 57.345 0.330 0.000 1.176 97 W CB 0.470 30.149 29.460 0.365 0.000 1.477 97 W HN 0.708 nan 8.180 nan 0.000 0.582 98 G N -0.222 108.871 108.800 0.488 0.000 2.601 98 G HA2 0.425 4.360 3.960 -0.042 0.000 0.317 98 G HA3 0.425 4.360 3.960 -0.042 0.000 0.317 98 G C 0.305 175.441 174.900 0.392 0.000 1.246 98 G CA -0.407 44.934 45.100 0.402 0.000 1.012 98 G HN 0.971 nan 8.290 nan 0.000 0.494 99 S N -1.459 114.425 115.700 0.307 0.000 2.489 99 S HA 0.240 4.685 4.470 -0.042 0.000 0.228 99 S C 0.631 175.339 174.600 0.180 0.000 0.995 99 S CA 0.251 58.590 58.200 0.232 0.000 0.934 99 S CB -0.364 62.952 63.200 0.193 0.000 0.771 99 S HN 0.313 nan 8.310 nan 0.000 0.522 100 L N 0.316 121.638 121.223 0.166 0.000 2.415 100 L HA 0.487 4.802 4.340 -0.042 0.000 0.256 100 L C -0.129 176.796 176.870 0.091 0.000 1.010 100 L CA -0.876 54.030 54.840 0.109 0.000 0.826 100 L CB 1.487 43.601 42.059 0.092 0.000 1.405 100 L HN -0.226 nan 8.230 nan 0.000 0.410 101 D N 1.054 121.486 120.400 0.054 0.000 2.264 101 D HA -0.075 4.540 4.640 -0.042 0.000 0.208 101 D C 1.746 178.052 176.300 0.010 0.000 0.966 101 D CA 1.311 55.332 54.000 0.035 0.000 0.864 101 D CB 0.081 40.889 40.800 0.014 0.000 0.933 101 D HN 0.811 nan 8.370 nan 0.000 0.499 102 G N 0.019 108.819 108.800 -0.001 0.000 2.956 102 G HA2 -0.034 3.901 3.960 -0.042 0.000 0.207 102 G HA3 -0.034 3.901 3.960 -0.042 0.000 0.207 102 G C 0.460 175.312 174.900 -0.079 0.000 1.162 102 G CA 0.079 45.154 45.100 -0.042 0.000 0.796 102 G HN 0.374 nan 8.290 nan 0.000 0.527 103 Q N -3.635 116.121 119.800 -0.072 0.000 2.590 103 Q HA 0.600 4.915 4.340 -0.042 0.000 0.295 103 Q C 0.110 175.960 176.000 -0.250 0.000 0.973 103 Q CA -0.516 55.144 55.803 -0.238 0.000 0.768 103 Q CB 1.413 30.065 28.738 -0.144 0.000 1.479 103 Q HN 0.389 nan 8.270 nan 0.000 0.419 104 G N 0.483 108.851 108.800 -0.719 0.000 3.211 104 G HA2 -0.171 3.764 3.960 -0.042 0.000 0.202 104 G HA3 -0.171 3.764 3.960 -0.042 0.000 0.202 104 G C 0.092 174.803 174.900 -0.314 0.000 1.035 104 G CA 0.059 44.904 45.100 -0.426 0.000 0.846 104 G HN 1.156 nan 8.290 nan 0.000 0.464 105 S N 0.502 116.082 115.700 -0.200 0.000 2.593 105 S HA 0.560 5.005 4.470 -0.042 0.000 0.269 105 S C 0.848 175.429 174.600 -0.031 0.000 1.334 105 S CA 0.708 58.958 58.200 0.085 0.000 1.015 105 S CB 1.989 65.403 63.200 0.357 0.000 0.912 105 S HN 0.385 nan 8.310 nan 0.000 0.541 106 E N 0.587 120.872 120.200 0.142 0.000 2.079 106 E HA 0.038 4.363 4.350 -0.042 0.000 0.191 106 E C -0.113 176.462 176.600 -0.041 0.000 0.961 106 E CA 0.409 56.850 56.400 0.069 0.000 0.823 106 E CB -0.157 29.522 29.700 -0.035 0.000 0.789 106 E HN 0.775 nan 8.360 nan 0.000 0.459 107 H N 0.728 119.897 119.070 0.165 0.000 2.690 107 H HA 0.123 4.654 4.556 -0.042 0.000 0.365 107 H C 0.150 175.637 175.328 0.264 0.000 1.142 107 H CA 0.484 56.642 56.048 0.184 0.000 1.417 107 H CB 0.882 30.786 29.762 0.237 0.000 1.446 107 H HN 0.024 nan 8.280 nan 0.000 0.599 108 T N -1.092 113.585 114.554 0.206 0.000 2.916 108 T HA 0.636 4.961 4.350 -0.042 0.000 0.292 108 T C -0.846 173.838 174.700 -0.026 0.000 1.055 108 T CA -1.009 61.115 62.100 0.041 0.000 1.009 108 T CB 1.274 70.115 68.868 -0.044 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.308 122.154 119.914 -0.115 0.000 2.409 109 V HA 0.341 4.436 4.120 -0.042 0.000 0.290 109 V C -0.612 175.404 176.094 -0.129 0.000 1.017 109 V CA -0.731 61.472 62.300 -0.163 0.000 0.841 109 V CB 0.935 32.700 31.823 -0.095 0.000 1.003 109 V HN 1.115 nan 8.190 nan 0.000 0.426 110 D N 5.049 125.369 120.400 -0.132 0.000 2.686 110 D HA -0.186 4.429 4.640 -0.042 0.000 0.235 110 D C 1.035 177.290 176.300 -0.075 0.000 1.160 110 D CA 0.900 54.853 54.000 -0.078 0.000 0.645 110 D CB -0.438 40.340 40.800 -0.036 0.000 1.039 110 D HN 0.812 nan 8.370 nan 0.000 0.423 111 K N -2.785 117.564 120.400 -0.086 0.000 3.529 111 K HA -0.271 4.024 4.320 -0.042 0.000 0.313 111 K C 0.557 177.090 176.600 -0.112 0.000 1.316 111 K CA 1.299 57.537 56.287 -0.081 0.000 0.988 111 K CB -1.440 31.025 32.500 -0.059 0.000 1.252 111 K HN 0.616 nan 8.250 nan 0.000 0.438 112 K N 2.311 122.621 120.400 -0.150 0.000 2.322 112 K HA 0.138 4.432 4.320 -0.042 0.000 0.283 112 K C -0.437 176.002 176.600 -0.269 0.000 1.042 112 K CA -0.012 56.135 56.287 -0.234 0.000 0.958 112 K CB 0.539 32.847 32.500 -0.321 0.000 0.984 112 K HN -0.026 nan 8.250 nan 0.000 0.473 113 K N 3.628 123.860 120.400 -0.280 0.000 2.211 113 K HA 0.171 4.466 4.320 -0.042 0.000 0.275 113 K C -0.858 175.551 176.600 -0.318 0.000 1.024 113 K CA -0.587 55.542 56.287 -0.263 0.000 0.887 113 K CB 0.794 33.124 32.500 -0.284 0.000 1.084 113 K HN 0.379 nan 8.250 nan 0.000 0.463 114 Y N 0.209 120.394 120.300 -0.190 0.000 2.340 114 Y HA 0.142 4.666 4.550 -0.043 0.000 0.327 114 Y C 1.517 177.396 175.900 -0.035 0.000 1.321 114 Y CA -0.101 57.943 58.100 -0.093 0.000 1.433 114 Y CB 0.777 39.225 38.460 -0.021 0.000 1.373 114 Y HN 0.724 nan 8.280 nan 0.000 0.538 115 A N 0.632 123.572 122.820 0.200 0.000 2.015 115 A HA 0.365 4.660 4.320 -0.042 0.000 0.219 115 A C 0.810 178.532 177.584 0.231 0.000 1.163 115 A CA 1.584 53.711 52.037 0.148 0.000 0.646 115 A CB -0.562 18.506 19.000 0.113 0.000 0.806 115 A HN 0.772 nan 8.150 nan 0.000 0.448 116 A N -1.782 121.227 122.820 0.315 0.000 2.540 116 A HA 0.662 4.957 4.320 -0.042 0.000 0.291 116 A C -1.078 176.767 177.584 0.435 0.000 1.083 116 A CA -0.188 52.102 52.037 0.421 0.000 0.650 116 A CB 0.662 19.961 19.000 0.498 0.000 1.292 116 A HN 0.221 nan 8.150 nan 0.000 0.435 117 E N -0.073 120.399 120.200 0.454 0.000 2.291 117 E HA 0.501 4.826 4.350 -0.042 0.000 0.276 117 E C -1.983 174.710 176.600 0.154 0.000 0.896 117 E CA -0.634 55.936 56.400 0.284 0.000 0.774 117 E CB 1.745 31.575 29.700 0.217 0.000 1.227 117 E HN 0.811 nan 8.360 nan 0.000 0.413 118 L N 4.431 125.673 121.223 0.032 0.000 2.312 118 L HA 0.436 4.751 4.340 -0.042 0.000 0.281 118 L C -1.423 175.358 176.870 -0.148 0.000 1.070 118 L CA -0.004 54.644 54.840 -0.320 0.000 0.805 118 L CB 0.970 42.846 42.059 -0.305 0.000 1.174 118 L HN 0.633 nan 8.230 nan 0.000 0.434 119 H N 5.364 124.269 119.070 -0.275 0.000 2.646 119 H HA 0.467 4.997 4.556 -0.043 0.000 0.328 119 H C -1.072 174.137 175.328 -0.199 0.000 0.998 119 H CA -0.848 55.106 56.048 -0.155 0.000 1.225 119 H CB 1.440 31.121 29.762 -0.135 0.000 1.457 119 H HN 0.501 nan 8.280 nan 0.000 0.505 120 L N 4.626 125.891 121.223 0.069 0.000 2.262 120 L HA 0.268 4.583 4.340 -0.042 0.000 0.288 120 L C -0.435 176.402 176.870 -0.055 0.000 1.035 120 L CA -0.699 54.153 54.840 0.021 0.000 0.820 120 L CB 1.131 43.248 42.059 0.097 0.000 1.204 120 L HN 0.358 nan 8.230 nan 0.000 0.424 121 V N 2.944 122.791 119.914 -0.111 0.000 2.432 121 V HA 0.334 4.428 4.120 -0.042 0.000 0.275 121 V C -0.427 175.580 176.094 -0.144 0.000 1.043 121 V CA -0.562 61.737 62.300 -0.002 0.000 0.925 121 V CB 0.816 32.745 31.823 0.177 0.000 0.985 121 V HN 0.624 nan 8.190 nan 0.000 0.466 122 H N 3.446 122.608 119.070 0.153 0.000 2.690 122 H HA 0.637 5.169 4.556 -0.039 0.000 0.368 122 H C -0.686 174.862 175.328 0.368 0.000 1.150 122 H CA -0.694 55.456 56.048 0.170 0.000 1.174 122 H CB 1.573 31.384 29.762 0.083 0.000 1.684 122 H HN 0.778 nan 8.280 nan 0.000 0.538 123 W N 1.111 122.644 121.300 0.388 0.000 2.689 123 W HA 0.441 5.075 4.660 -0.043 0.000 0.340 123 W C -0.722 175.830 176.519 0.055 0.000 1.060 123 W CA -0.899 56.609 57.345 0.272 0.000 1.218 123 W CB 0.997 30.606 29.460 0.248 0.000 1.410 123 W HN 0.441 nan 8.180 nan 0.000 0.528 124 N N 2.964 121.700 118.700 0.060 0.000 2.431 124 N HA 0.019 4.733 4.740 -0.042 0.000 0.265 124 N C 0.580 176.000 175.510 -0.151 0.000 1.184 124 N CA 0.474 53.166 53.050 -0.598 0.000 0.943 124 N CB 0.968 39.126 38.487 -0.548 0.000 1.080 124 N HN 0.533 nan 8.380 nan 0.000 0.477 128 Y N 1.643 121.990 120.300 0.079 0.000 2.485 128 Y HA 0.364 4.888 4.550 -0.042 0.000 0.260 128 Y C 1.750 177.678 175.900 0.047 0.000 1.173 128 Y CA 0.449 58.579 58.100 0.050 0.000 1.252 128 Y CB 1.169 39.636 38.460 0.013 0.000 1.123 128 Y HN 0.447 nan 8.280 nan 0.000 0.524 129 G N 0.600 109.562 108.800 0.271 0.000 2.550 129 G HA2 -0.340 3.595 3.960 -0.042 0.000 0.233 129 G HA3 -0.340 3.595 3.960 -0.042 0.000 0.233 129 G C 0.031 174.867 174.900 -0.106 0.000 1.170 129 G CA 0.806 46.010 45.100 0.173 0.000 0.693 129 G HN 0.474 nan 8.290 nan 0.000 0.512 130 D N -1.820 118.325 120.400 -0.426 0.000 2.665 130 D HA 0.522 5.137 4.640 -0.042 0.000 0.287 130 D C 0.597 176.333 176.300 -0.941 0.000 1.266 130 D CA -0.266 53.089 54.000 -1.075 0.000 0.830 130 D CB -0.108 40.372 40.800 -0.534 0.000 1.356 130 D HN 0.333 nan 8.370 nan 0.000 0.437 131 F N 0.854 120.099 119.950 -1.175 0.000 2.134 131 F HA 0.122 4.627 4.527 -0.037 0.000 0.299 131 F C 2.135 177.759 175.800 -0.293 0.000 1.097 131 F CA 2.441 60.053 58.000 -0.647 0.000 1.264 131 F CB -0.377 38.351 39.000 -0.453 0.000 1.001 131 F HN 0.487 nan 8.300 nan 0.000 0.479 132 G N 0.442 109.170 108.800 -0.121 0.000 2.432 132 G HA2 -0.216 3.719 3.960 -0.042 0.000 0.219 132 G HA3 -0.216 3.719 3.960 -0.042 0.000 0.219 132 G C 1.728 176.500 174.900 -0.212 0.000 1.135 132 G CA 0.615 45.640 45.100 -0.126 0.000 0.767 132 G HN 0.189 nan 8.290 nan 0.000 0.550 133 K N 0.747 121.025 120.400 -0.203 0.000 2.167 133 K HA 0.190 4.485 4.320 -0.042 0.000 0.203 133 K C 2.830 179.267 176.600 -0.270 0.000 1.052 133 K CA 0.941 57.118 56.287 -0.183 0.000 0.956 133 K CB -0.509 31.933 32.500 -0.097 0.000 0.735 133 K HN 0.249 nan 8.250 nan 0.000 0.451 134 A N 1.517 124.189 122.820 -0.246 0.000 1.972 134 A HA -0.116 4.179 4.320 -0.042 0.000 0.219 134 A C 2.210 179.592 177.584 -0.338 0.000 1.169 134 A CA 1.696 53.602 52.037 -0.218 0.000 0.635 134 A CB -0.740 18.289 19.000 0.049 0.000 0.810 134 A HN 0.155 nan 8.150 nan 0.000 0.446 135 V N -2.480 117.166 119.914 -0.448 0.000 3.078 135 V HA -0.174 3.921 4.120 -0.042 0.000 0.265 135 V C 1.499 177.438 176.094 -0.259 0.000 1.122 135 V CA 1.918 63.989 62.300 -0.383 0.000 1.141 135 V CB -1.076 30.463 31.823 -0.474 0.000 0.735 135 V HN 0.634 nan 8.190 nan 0.000 0.498 136 Q N 0.188 119.824 119.800 -0.273 0.000 2.365 136 Q HA 0.203 4.518 4.340 -0.042 0.000 0.203 136 Q C -0.033 175.818 176.000 -0.248 0.000 0.929 136 Q CA 0.124 55.797 55.803 -0.217 0.000 0.948 136 Q CB 0.248 28.871 28.738 -0.191 0.000 1.043 136 Q HN 0.673 nan 8.270 nan 0.000 0.505 137 Q N -0.065 119.543 119.800 -0.319 0.000 2.377 137 Q HA 0.233 4.548 4.340 -0.042 0.000 0.271 137 Q C -2.035 173.876 176.000 -0.148 0.000 1.077 137 Q CA -2.217 53.389 55.803 -0.329 0.000 0.820 137 Q CB 1.385 29.671 28.738 -0.754 0.000 1.347 137 Q HN -0.112 nan 8.270 nan 0.000 0.444 138 P HA -0.093 nan 4.420 nan 0.000 0.226 138 P C 0.042 177.371 177.300 0.048 0.000 1.153 138 P CA 1.114 64.214 63.100 0.001 0.000 0.777 138 P CB 0.362 32.075 31.700 0.021 0.000 0.794 139 D N -1.463 119.001 120.400 0.107 0.000 2.670 139 D HA 0.161 4.776 4.640 -0.042 0.000 0.255 139 D C 1.502 177.993 176.300 0.318 0.000 1.286 139 D CA -0.553 53.571 54.000 0.206 0.000 0.830 139 D CB -0.852 40.086 40.800 0.230 0.000 1.065 139 D HN -0.005 nan 8.370 nan 0.000 0.486 140 G N 0.173 109.082 108.800 0.183 0.000 2.408 140 G HA2 0.124 4.059 3.960 -0.042 0.000 0.215 140 G HA3 0.124 4.059 3.960 -0.042 0.000 0.215 140 G C 0.613 175.697 174.900 0.308 0.000 1.156 140 G CA 0.263 45.487 45.100 0.207 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.535 141 L N -0.188 121.182 121.223 0.245 0.000 2.341 141 L HA 0.745 5.060 4.340 -0.042 0.000 0.267 141 L C -0.664 176.254 176.870 0.080 0.000 1.009 141 L CA -1.132 53.859 54.840 0.253 0.000 0.819 141 L CB 2.433 44.533 42.059 0.068 0.000 1.323 141 L HN 0.056 nan 8.230 nan 0.000 0.425 142 A N 1.932 124.731 122.820 -0.035 0.000 2.353 142 A HA 0.738 5.032 4.320 -0.042 0.000 0.299 142 A C -1.110 176.320 177.584 -0.257 0.000 1.089 142 A CA -0.438 51.350 52.037 -0.415 0.000 0.736 142 A CB 1.597 20.048 19.000 -0.915 0.000 1.195 142 A HN 0.338 nan 8.150 nan 0.000 0.447 143 V N 3.255 122.854 119.914 -0.524 0.000 2.417 143 V HA 0.398 4.493 4.120 -0.042 0.000 0.291 143 V C -0.470 175.439 176.094 -0.308 0.000 1.024 143 V CA -0.525 61.492 62.300 -0.472 0.000 0.861 143 V CB 1.406 32.560 31.823 -1.114 0.000 0.985 143 V HN 0.820 nan 8.190 nan 0.000 0.436 144 L N 5.207 126.408 121.223 -0.036 0.000 2.260 144 L HA 0.794 5.109 4.340 -0.042 0.000 0.289 144 L C 0.529 177.467 176.870 0.114 0.000 1.057 144 L CA 0.437 55.281 54.840 0.006 0.000 0.811 144 L CB 0.747 42.826 42.059 0.032 0.000 1.184 144 L HN 0.701 nan 8.230 nan 0.000 0.429 145 G N 6.467 115.361 108.800 0.156 0.000 2.372 145 G HA2 0.648 4.583 3.960 -0.042 0.000 0.323 145 G HA3 0.648 4.583 3.960 -0.042 0.000 0.323 145 G C -0.963 173.897 174.900 -0.066 0.000 1.152 145 G CA -0.441 44.795 45.100 0.226 0.000 0.906 145 G HN 0.599 nan 8.290 nan 0.000 0.460 146 I N 1.641 122.152 120.570 -0.097 0.000 2.499 146 I HA 0.325 4.470 4.170 -0.042 0.000 0.288 146 I C -0.784 175.239 176.117 -0.157 0.000 1.048 146 I CA -0.690 60.523 61.300 -0.144 0.000 1.062 146 I CB 2.176 40.159 38.000 -0.028 0.000 1.238 146 I HN 0.260 nan 8.210 nan 0.000 0.426 147 F N 5.757 125.669 119.950 -0.063 0.000 2.410 147 F HA 0.397 4.899 4.527 -0.042 0.000 0.334 147 F C -0.042 175.699 175.800 -0.098 0.000 1.134 147 F CA -0.353 57.520 58.000 -0.212 0.000 1.227 147 F CB 0.563 39.032 39.000 -0.884 0.000 1.194 147 F HN 0.139 nan 8.300 nan 0.000 0.571 148 L N 2.937 124.307 121.223 0.246 0.000 2.362 148 L HA 0.442 4.757 4.340 -0.042 0.000 0.275 148 L C -0.330 176.704 176.870 0.273 0.000 0.998 148 L CA -0.717 54.256 54.840 0.222 0.000 0.820 148 L CB 1.760 43.959 42.059 0.234 0.000 1.270 148 L HN 0.594 nan 8.230 nan 0.000 0.415 149 K N 1.931 122.469 120.400 0.230 0.000 2.281 149 K HA 0.811 5.106 4.320 -0.042 0.000 0.242 149 K C -1.210 175.448 176.600 0.098 0.000 0.971 149 K CA -0.894 55.523 56.287 0.217 0.000 0.834 149 K CB 2.084 34.730 32.500 0.242 0.000 1.181 149 K HN 0.181 nan 8.250 nan 0.000 0.435 150 V N 1.565 121.514 119.914 0.059 0.000 2.432 150 V HA 0.511 4.606 4.120 -0.042 0.000 0.275 150 V C 0.493 176.594 176.094 0.012 0.000 1.043 150 V CA 0.622 62.929 62.300 0.012 0.000 0.925 150 V CB 0.443 32.263 31.823 -0.005 0.000 0.985 150 V HN 1.114 nan 8.190 nan 0.000 0.466 151 G N 3.478 112.279 108.800 0.003 0.000 2.947 151 G HA2 0.185 4.120 3.960 -0.042 0.000 0.115 151 G HA3 0.185 4.120 3.960 -0.042 0.000 0.115 151 G C -0.282 174.618 174.900 -0.002 0.000 1.214 151 G CA -0.188 44.916 45.100 0.005 0.000 1.324 151 G HN 0.522 nan 8.290 nan 0.000 0.645 152 S N 1.097 116.800 115.700 0.006 0.000 2.562 152 S HA 0.542 4.987 4.470 -0.042 0.000 0.281 152 S C 0.791 175.392 174.600 0.001 0.000 1.333 152 S CA 0.226 58.428 58.200 0.004 0.000 1.052 152 S CB 1.083 64.289 63.200 0.010 0.000 0.884 152 S HN 1.212 nan 8.310 nan 0.000 0.506 153 A N 2.462 125.280 122.820 -0.004 0.000 2.483 153 A HA 0.293 4.587 4.320 -0.042 0.000 0.238 153 A C 0.284 177.876 177.584 0.014 0.000 1.070 153 A CA -0.027 52.007 52.037 -0.005 0.000 0.770 153 A CB 0.021 19.018 19.000 -0.005 0.000 1.008 153 A HN 0.606 nan 8.150 nan 0.000 0.497 154 K N 2.527 122.940 120.400 0.022 0.000 2.268 154 K HA 0.436 4.731 4.320 -0.042 0.000 0.276 154 K C -2.233 174.409 176.600 0.071 0.000 1.080 154 K CA -2.127 54.192 56.287 0.053 0.000 0.910 154 K CB 1.035 33.580 32.500 0.075 0.000 1.163 154 K HN 0.289 nan 8.250 nan 0.000 0.465 155 P HA -0.057 nan 4.420 nan 0.000 0.220 155 P C 0.795 178.163 177.300 0.114 0.000 1.148 155 P CA 0.859 64.002 63.100 0.071 0.000 0.803 155 P CB 0.357 32.086 31.700 0.049 0.000 0.782 156 G N -0.646 108.229 108.800 0.125 0.000 2.650 156 G HA2 -0.142 3.793 3.960 -0.042 0.000 0.214 156 G HA3 -0.142 3.793 3.960 -0.042 0.000 0.214 156 G C 1.245 176.355 174.900 0.349 0.000 1.136 156 G CA 0.035 45.237 45.100 0.171 0.000 0.789 156 G HN 0.222 nan 8.290 nan 0.000 0.536 157 L N 0.018 121.422 121.223 0.301 0.000 2.418 157 L HA 0.214 4.529 4.340 -0.042 0.000 0.218 157 L C 2.523 179.559 176.870 0.277 0.000 1.125 157 L CA 1.171 56.216 54.840 0.340 0.000 0.835 157 L CB 0.014 42.209 42.059 0.227 0.000 0.953 157 L HN 0.216 nan 8.230 nan 0.000 0.454 158 Q N 0.036 119.966 119.800 0.216 0.000 2.167 158 Q HA -0.193 4.121 4.340 -0.042 0.000 0.202 158 Q C 2.060 178.165 176.000 0.175 0.000 0.970 158 Q CA 1.652 57.543 55.803 0.146 0.000 0.855 158 Q CB -0.064 28.734 28.738 0.100 0.000 0.911 158 Q HN 0.445 nan 8.270 nan 0.000 0.438 159 K N -0.964 119.609 120.400 0.288 0.000 2.152 159 K HA -0.109 4.185 4.320 -0.042 0.000 0.206 159 K C 1.876 178.677 176.600 0.335 0.000 1.048 159 K CA 1.368 57.852 56.287 0.329 0.000 0.933 159 K CB -0.030 32.727 32.500 0.429 0.000 0.721 159 K HN 0.087 nan 8.250 nan 0.000 0.447 160 V N 0.608 120.663 119.914 0.234 0.000 2.379 160 V HA -0.186 3.909 4.120 -0.042 0.000 0.245 160 V C 2.187 178.168 176.094 -0.188 0.000 1.044 160 V CA 1.286 63.531 62.300 -0.092 0.000 1.036 160 V CB -0.152 31.664 31.823 -0.013 0.000 0.664 160 V HN 0.071 nan 8.190 nan 0.000 0.453 161 V N 0.218 120.118 119.914 -0.025 0.000 2.407 161 V HA -0.255 3.840 4.120 -0.042 0.000 0.248 161 V C 2.214 178.255 176.094 -0.088 0.000 1.055 161 V CA 2.139 64.406 62.300 -0.055 0.000 1.049 161 V CB -0.626 31.194 31.823 -0.005 0.000 0.662 161 V HN 0.564 nan 8.190 nan 0.000 0.455 162 D N -0.709 119.675 120.400 -0.027 0.000 2.264 162 D HA -0.093 4.522 4.640 -0.042 0.000 0.208 162 D C 1.891 178.159 176.300 -0.053 0.000 0.966 162 D CA 0.886 54.874 54.000 -0.020 0.000 0.864 162 D CB 0.140 40.958 40.800 0.031 0.000 0.933 162 D HN 0.347 nan 8.370 nan 0.000 0.499 163 V N 0.479 120.331 119.914 -0.103 0.000 3.406 163 V HA -0.000 4.094 4.120 -0.042 0.000 0.263 163 V C 2.064 178.013 176.094 -0.241 0.000 1.172 163 V CA 0.350 62.564 62.300 -0.143 0.000 1.140 163 V CB -0.058 31.674 31.823 -0.151 0.000 0.784 163 V HN 0.142 nan 8.190 nan 0.000 0.467 164 L N 0.816 121.858 121.223 -0.302 0.000 2.191 164 L HA -0.131 4.184 4.340 -0.042 0.000 0.212 164 L C 2.352 179.092 176.870 -0.216 0.000 1.103 164 L CA 1.864 56.490 54.840 -0.356 0.000 0.769 164 L CB -0.714 41.093 42.059 -0.420 0.000 0.908 164 L HN 0.528 nan 8.230 nan 0.000 0.438 165 D N -0.462 119.848 120.400 -0.149 0.000 2.312 165 D HA -0.150 4.464 4.640 -0.042 0.000 0.211 165 D C 1.858 178.105 176.300 -0.088 0.000 0.964 165 D CA 1.280 55.221 54.000 -0.099 0.000 0.877 165 D CB 0.012 40.770 40.800 -0.069 0.000 0.924 165 D HN 0.396 nan 8.370 nan 0.000 0.515 166 S N 0.576 116.215 115.700 -0.103 0.000 2.562 166 S HA 0.024 4.469 4.470 -0.042 0.000 0.221 166 S C 1.614 176.158 174.600 -0.093 0.000 0.975 166 S CA -0.141 58.009 58.200 -0.083 0.000 0.918 166 S CB -0.768 62.389 63.200 -0.072 0.000 0.772 166 S HN 0.537 nan 8.310 nan 0.000 0.531 167 I N -2.594 117.903 120.570 -0.123 0.000 3.007 167 I HA 0.499 4.644 4.170 -0.042 0.000 0.333 167 I C 0.954 177.016 176.117 -0.091 0.000 1.489 167 I CA -0.753 60.479 61.300 -0.113 0.000 0.906 167 I CB 0.434 38.342 38.000 -0.153 0.000 1.702 167 I HN -0.058 nan 8.210 nan 0.000 0.548 168 K N 1.791 122.147 120.400 -0.073 0.000 2.103 168 K HA -0.067 4.228 4.320 -0.042 0.000 0.207 168 K C 0.636 177.219 176.600 -0.028 0.000 1.048 168 K CA 1.947 58.202 56.287 -0.053 0.000 0.930 168 K CB 0.071 32.546 32.500 -0.042 0.000 0.716 168 K HN 0.696 nan 8.250 nan 0.000 0.444 169 T N -1.530 113.010 114.554 -0.024 0.000 2.932 169 T HA 0.235 4.560 4.350 -0.042 0.000 0.289 169 T C -0.713 173.980 174.700 -0.012 0.000 1.039 169 T CA -1.118 60.976 62.100 -0.010 0.000 1.024 169 T CB 1.907 70.770 68.868 -0.009 0.000 1.090 169 T HN 0.088 nan 8.240 nan 0.000 0.496 170 K N 0.446 120.842 120.400 -0.007 0.000 2.504 170 K HA 0.233 4.528 4.320 -0.042 0.000 0.278 170 K C 1.450 178.033 176.600 -0.030 0.000 1.025 170 K CA 1.482 57.755 56.287 -0.024 0.000 1.093 170 K CB -0.749 31.726 32.500 -0.041 0.000 0.873 170 K HN 1.158 nan 8.250 nan 0.000 0.483 171 G N 3.237 112.019 108.800 -0.031 0.000 2.225 171 G HA2 -0.279 3.656 3.960 -0.042 0.000 0.254 171 G HA3 -0.279 3.656 3.960 -0.042 0.000 0.254 171 G C -0.339 174.546 174.900 -0.026 0.000 0.988 171 G CA 0.283 45.366 45.100 -0.027 0.000 0.625 171 G HN 0.622 nan 8.290 nan 0.000 0.527 172 K N 1.240 121.622 120.400 -0.029 0.000 2.270 172 K HA 0.525 4.820 4.320 -0.042 0.000 0.276 172 K C 0.432 177.005 176.600 -0.044 0.000 1.023 172 K CA 0.594 56.859 56.287 -0.036 0.000 0.955 172 K CB 1.266 33.741 32.500 -0.042 0.000 0.975 172 K HN 0.555 nan 8.250 nan 0.000 0.471 173 S N -0.018 115.655 115.700 -0.046 0.000 2.632 173 S HA 0.824 5.269 4.470 -0.042 0.000 0.289 173 S C -1.198 173.369 174.600 -0.055 0.000 1.115 173 S CA -1.052 57.114 58.200 -0.056 0.000 0.889 173 S CB 2.150 65.323 63.200 -0.044 0.000 1.116 173 S HN 0.677 nan 8.310 nan 0.000 0.486 174 A N 1.037 123.820 122.820 -0.061 0.000 2.486 174 A HA 0.668 4.962 4.320 -0.042 0.000 0.300 174 A C -1.146 176.448 177.584 0.017 0.000 1.048 174 A CA -0.833 51.186 52.037 -0.030 0.000 0.696 174 A CB 0.823 19.796 19.000 -0.046 0.000 1.278 174 A HN 0.809 nan 8.150 nan 0.000 0.405 175 D N 0.453 120.873 120.400 0.034 0.000 2.525 175 D HA 0.180 4.795 4.640 -0.042 0.000 0.235 175 D C -0.977 175.418 176.300 0.158 0.000 1.137 175 D CA 1.549 55.584 54.000 0.058 0.000 0.868 175 D CB 0.360 41.176 40.800 0.027 0.000 1.180 175 D HN 0.361 nan 8.370 nan 0.000 0.465 176 F N 1.638 121.537 119.950 -0.086 0.000 2.766 176 F HA 0.068 4.577 4.527 -0.030 0.000 0.355 176 F C -0.103 175.654 175.800 -0.072 0.000 1.434 176 F CA -0.541 57.405 58.000 -0.091 0.000 1.139 176 F CB 0.362 39.269 39.000 -0.155 0.000 1.816 176 F HN 0.104 nan 8.300 nan 0.000 0.600 177 T N -1.268 113.160 114.554 -0.210 0.000 2.899 177 T HA 0.294 4.619 4.350 -0.042 0.000 0.284 177 T C 0.604 175.179 174.700 -0.209 0.000 1.004 177 T CA -0.355 61.638 62.100 -0.179 0.000 1.043 177 T CB 1.237 70.052 68.868 -0.088 0.000 1.013 177 T HN 0.418 nan 8.240 nan 0.000 0.518 178 N N -0.757 117.878 118.700 -0.108 0.000 2.741 178 N HA -0.174 4.541 4.740 -0.042 0.000 0.250 178 N C -0.813 174.659 175.510 -0.063 0.000 1.115 178 N CA 0.447 53.456 53.050 -0.069 0.000 0.724 178 N CB -1.510 36.934 38.487 -0.072 0.000 1.090 178 N HN 0.735 nan 8.380 nan 0.000 0.558 179 F N 2.039 121.861 119.950 -0.213 0.000 2.410 179 F HA 0.323 4.830 4.527 -0.033 0.000 0.348 179 F C 0.393 176.268 175.800 0.125 0.000 1.106 179 F CA -0.903 57.031 58.000 -0.109 0.000 1.163 179 F CB 0.746 39.666 39.000 -0.132 0.000 1.129 179 F HN -0.120 nan 8.300 nan 0.000 0.516 180 D N 8.509 128.413 120.400 -0.827 0.000 2.373 180 D HA 0.267 4.882 4.640 -0.042 0.000 0.227 180 D C -1.879 174.041 176.300 -0.633 0.000 1.091 180 D CA -2.303 51.416 54.000 -0.468 0.000 0.840 180 D CB 1.810 42.428 40.800 -0.303 0.000 1.060 180 D HN 0.315 nan 8.370 nan 0.000 0.502 181 P HA 0.011 nan 4.420 nan 0.000 0.241 181 P C 0.998 178.324 177.300 0.043 0.000 1.191 181 P CA 0.188 63.279 63.100 -0.014 0.000 0.771 181 P CB 0.513 32.172 31.700 -0.069 0.000 0.929 182 R N 0.034 120.570 120.500 0.060 0.000 2.152 182 R HA -0.017 4.298 4.340 -0.042 0.000 0.232 182 R C 2.477 178.787 176.300 0.016 0.000 1.117 182 R CA 1.380 57.531 56.100 0.084 0.000 0.981 182 R CB -1.079 29.250 30.300 0.048 0.000 0.870 182 R HN 0.223 nan 8.270 nan 0.000 0.451 183 G N 0.417 109.190 108.800 -0.045 0.000 2.708 183 G HA2 -0.121 3.814 3.960 -0.042 0.000 0.210 183 G HA3 -0.121 3.814 3.960 -0.042 0.000 0.210 183 G C 1.105 176.043 174.900 0.063 0.000 1.141 183 G CA 0.209 45.303 45.100 -0.010 0.000 0.788 183 G HN 0.184 nan 8.290 nan 0.000 0.531 184 L N 0.006 121.274 121.223 0.075 0.000 2.667 184 L HA 0.402 4.716 4.340 -0.042 0.000 0.232 184 L C 0.238 177.144 176.870 0.060 0.000 1.138 184 L CA -0.165 54.735 54.840 0.100 0.000 0.921 184 L CB 0.195 42.290 42.059 0.060 0.000 1.180 184 L HN 0.059 nan 8.230 nan 0.000 0.487 185 L N 1.424 122.673 121.223 0.043 0.000 2.322 185 L HA 0.446 4.761 4.340 -0.042 0.000 0.279 185 L C -1.877 174.999 176.870 0.011 0.000 1.036 185 L CA -1.851 53.001 54.840 0.020 0.000 0.807 185 L CB 1.193 43.252 42.059 0.001 0.000 1.226 185 L HN -0.142 nan 8.230 nan 0.000 0.433 186 P HA 0.128 nan 4.420 nan 0.000 0.277 186 P C 0.037 177.325 177.300 -0.019 0.000 1.276 186 P CA -0.354 62.745 63.100 -0.002 0.000 0.788 186 P CB 1.066 32.762 31.700 -0.006 0.000 1.114 187 E N -0.688 119.498 120.200 -0.024 0.000 2.047 187 E HA -0.062 4.263 4.350 -0.042 0.000 0.191 187 E C 0.896 177.467 176.600 -0.047 0.000 0.987 187 E CA 1.000 57.381 56.400 -0.032 0.000 0.799 187 E CB -0.201 29.480 29.700 -0.031 0.000 0.752 187 E HN 0.330 nan 8.360 nan 0.000 0.449 188 S N -0.221 115.441 115.700 -0.063 0.000 2.585 188 S HA 0.246 4.691 4.470 -0.042 0.000 0.277 188 S C 0.321 174.875 174.600 -0.076 0.000 1.241 188 S CA -0.548 57.602 58.200 -0.083 0.000 1.041 188 S CB 0.623 63.744 63.200 -0.132 0.000 0.987 188 S HN 0.151 nan 8.310 nan 0.000 0.512 189 L N 2.849 124.037 121.223 -0.057 0.000 2.872 189 L HA 0.329 4.644 4.340 -0.042 0.000 0.245 189 L C -0.286 176.618 176.870 0.057 0.000 1.211 189 L CA -0.340 54.495 54.840 -0.009 0.000 1.013 189 L CB -0.007 42.044 42.059 -0.013 0.000 1.326 189 L HN 0.514 nan 8.230 nan 0.000 0.525 190 D N 1.286 121.637 120.400 -0.080 0.000 2.455 190 D HA 0.231 4.846 4.640 -0.042 0.000 0.241 190 D C -0.443 175.770 176.300 -0.145 0.000 1.138 190 D CA 0.723 54.612 54.000 -0.186 0.000 0.877 190 D CB 0.674 41.125 40.800 -0.580 0.000 1.187 190 D HN 0.135 nan 8.370 nan 0.000 0.451 191 Y N -1.221 119.041 120.300 -0.063 0.000 2.655 191 Y HA 0.625 5.150 4.550 -0.041 0.000 0.336 191 Y C -1.221 174.672 175.900 -0.011 0.000 1.154 191 Y CA -1.479 56.576 58.100 -0.075 0.000 1.055 191 Y CB 1.025 39.486 38.460 0.001 0.000 1.295 191 Y HN 0.223 nan 8.280 nan 0.000 0.465 192 W N 0.594 122.156 121.300 0.438 0.000 2.578 192 W HA 0.655 5.290 4.660 -0.043 0.000 0.353 192 W C -0.651 176.124 176.519 0.427 0.000 1.088 192 W CA -0.712 56.833 57.345 0.334 0.000 1.235 192 W CB 2.242 31.870 29.460 0.281 0.000 1.362 192 W HN 0.710 nan 8.180 nan 0.000 0.592 193 T N 1.836 116.755 114.554 0.607 0.000 2.923 193 T HA 0.640 4.965 4.350 -0.042 0.000 0.311 193 T C -1.797 173.159 174.700 0.427 0.000 1.183 193 T CA -0.252 62.115 62.100 0.445 0.000 1.020 193 T CB 1.366 70.443 68.868 0.349 0.000 1.165 193 T HN 0.343 nan 8.240 nan 0.000 0.482 194 Y N 1.462 121.903 120.300 0.236 0.000 2.641 194 Y HA 0.742 5.267 4.550 -0.043 0.000 0.333 194 Y C -3.287 172.747 175.900 0.224 0.000 1.174 194 Y CA -2.427 55.789 58.100 0.194 0.000 1.057 194 Y CB 0.561 39.123 38.460 0.171 0.000 1.322 194 Y HN 0.410 nan 8.280 nan 0.000 0.457 195 P HA 0.512 nan 4.420 nan 0.000 0.287 195 P C -0.407 176.978 177.300 0.142 0.000 1.281 195 P CA 0.440 63.575 63.100 0.058 0.000 0.781 195 P CB 1.823 33.595 31.700 0.120 0.000 0.903 196 G N 1.751 110.637 108.800 0.143 0.000 2.896 196 G HA2 0.645 4.580 3.960 -0.042 0.000 0.247 196 G HA3 0.645 4.580 3.960 -0.042 0.000 0.247 196 G C -1.019 174.058 174.900 0.296 0.000 1.187 196 G CA -0.363 44.938 45.100 0.334 0.000 0.837 196 G HN 0.640 nan 8.290 nan 0.000 0.559 197 S N -1.376 114.578 115.700 0.424 0.000 2.697 197 S HA 0.710 5.155 4.470 -0.042 0.000 0.289 197 S C -0.400 174.424 174.600 0.373 0.000 1.149 197 S CA -0.792 57.575 58.200 0.279 0.000 0.850 197 S CB 0.999 64.308 63.200 0.180 0.000 1.151 197 S HN 0.674 nan 8.310 nan 0.000 0.491 198 L N 1.554 122.895 121.223 0.197 0.000 2.506 198 L HA 0.192 4.507 4.340 -0.042 0.000 0.281 198 L C 1.823 178.820 176.870 0.211 0.000 1.228 198 L CA 0.202 55.165 54.840 0.205 0.000 0.850 198 L CB 0.242 42.328 42.059 0.045 0.000 1.110 198 L HN 1.101 nan 8.230 nan 0.000 0.496 199 T N -3.433 111.288 114.554 0.279 0.000 3.107 199 T HA 0.051 4.376 4.350 -0.042 0.000 0.249 199 T C 0.605 175.396 174.700 0.151 0.000 1.096 199 T CA 0.147 62.384 62.100 0.227 0.000 1.012 199 T CB -0.249 68.760 68.868 0.234 0.000 0.977 199 T HN 0.737 nan 8.240 nan 0.000 0.527 200 T N -0.532 113.967 114.554 -0.092 0.000 2.908 200 T HA 0.633 4.958 4.350 -0.042 0.000 0.290 200 T C -3.316 170.751 174.700 -1.055 0.000 1.034 200 T CA -2.555 59.136 62.100 -0.682 0.000 1.010 200 T CB 1.668 70.267 68.868 -0.448 0.000 1.068 200 T HN -0.208 nan 8.240 nan 0.000 0.481 201 P HA 0.077 nan 4.420 nan 0.000 0.264 201 P C -1.747 174.866 177.300 -1.144 0.000 1.179 201 P CA -0.869 61.052 63.100 -1.964 0.000 0.763 201 P CB 0.019 29.833 31.700 -3.143 0.000 0.806 202 P HA 0.110 nan 4.420 nan 0.000 0.255 202 P C 0.140 177.179 177.300 -0.435 0.000 1.357 202 P CA 0.159 62.802 63.100 -0.761 0.000 0.839 202 P CB -0.113 31.449 31.700 -0.230 0.000 1.356 203 L N -2.788 118.194 121.223 -0.402 0.000 4.040 203 L HA -0.208 4.107 4.340 -0.042 0.000 0.410 203 L C 0.314 177.150 176.870 -0.057 0.000 1.187 203 L CA 0.109 54.836 54.840 -0.189 0.000 0.956 203 L CB -2.195 39.775 42.059 -0.147 0.000 2.022 203 L HN 0.103 nan 8.230 nan 0.000 0.897 204 L N 0.675 121.859 121.223 -0.066 0.000 2.456 204 L HA 0.055 4.370 4.340 -0.042 0.000 0.272 204 L C 1.228 178.100 176.870 0.004 0.000 1.189 204 L CA 0.363 55.184 54.840 -0.031 0.000 0.846 204 L CB 0.275 42.297 42.059 -0.062 0.000 1.111 204 L HN 0.134 nan 8.230 nan 0.000 0.475 205 E N 2.317 122.525 120.200 0.014 0.000 2.028 205 E HA 0.088 4.412 4.350 -0.042 0.000 0.275 205 E C 0.120 176.730 176.600 0.017 0.000 1.171 205 E CA -0.232 56.193 56.400 0.042 0.000 1.186 205 E CB 0.134 29.865 29.700 0.051 0.000 1.256 205 E HN 0.729 nan 8.360 nan 0.000 0.474 206 C N -1.188 118.114 119.300 0.003 0.000 3.512 206 C HA 0.421 4.855 4.460 -0.042 0.000 0.276 206 C C 0.338 175.311 174.990 -0.030 0.000 1.592 206 C CA -0.612 58.389 59.018 -0.028 0.000 1.803 206 C CB -0.847 26.845 27.740 -0.081 0.000 2.996 206 C HN 0.147 nan 8.230 nan 0.000 0.590 207 V N 2.089 121.977 119.914 -0.045 0.000 2.495 207 V HA 0.465 4.560 4.120 -0.042 0.000 0.298 207 V C 0.075 176.034 176.094 -0.226 0.000 1.031 207 V CA 0.307 62.486 62.300 -0.201 0.000 0.871 207 V CB 1.914 33.509 31.823 -0.379 0.000 0.988 207 V HN 0.431 nan 8.190 nan 0.000 0.432 208 T N 4.591 118.977 114.554 -0.280 0.000 2.723 208 T HA 0.255 4.580 4.350 -0.042 0.000 0.297 208 T C -0.475 173.954 174.700 -0.451 0.000 0.925 208 T CA 0.011 61.941 62.100 -0.284 0.000 1.030 208 T CB -0.032 68.687 68.868 -0.249 0.000 0.905 208 T HN 0.546 nan 8.240 nan 0.000 0.502 209 W N 3.594 124.670 121.300 -0.374 0.000 2.287 209 W HA 0.533 5.166 4.660 -0.046 0.000 0.313 209 W C 0.066 176.446 176.519 -0.233 0.000 1.267 209 W CA -0.724 56.408 57.345 -0.355 0.000 1.201 209 W CB 0.508 29.607 29.460 -0.602 0.000 1.196 209 W HN 0.457 nan 8.180 nan 0.000 0.536 210 I N 4.672 125.256 120.570 0.025 0.000 2.448 210 I HA 0.211 4.356 4.170 -0.042 0.000 0.281 210 I C -0.862 175.320 176.117 0.108 0.000 1.027 210 I CA -0.878 60.418 61.300 -0.007 0.000 1.111 210 I CB 0.982 38.804 38.000 -0.297 0.000 1.236 210 I HN -0.090 nan 8.210 nan 0.000 0.452 211 V N 6.985 127.048 119.914 0.249 0.000 2.357 211 V HA 0.370 4.465 4.120 -0.042 0.000 0.284 211 V C 0.353 176.610 176.094 0.271 0.000 1.018 211 V CA -0.612 61.799 62.300 0.185 0.000 0.841 211 V CB 1.788 33.700 31.823 0.147 0.000 0.991 211 V HN 0.502 nan 8.190 nan 0.000 0.437 212 L N 4.513 125.794 121.223 0.095 0.000 2.453 212 L HA 0.235 4.550 4.340 -0.042 0.000 0.272 212 L C 1.725 178.639 176.870 0.073 0.000 1.182 212 L CA 0.060 54.931 54.840 0.052 0.000 0.858 212 L CB 0.553 42.609 42.059 -0.006 0.000 1.120 212 L HN 0.730 nan 8.230 nan 0.000 0.474 213 K N 2.655 122.918 120.400 -0.228 0.000 2.155 213 K HA -0.084 4.211 4.320 -0.042 0.000 0.203 213 K C 0.613 177.195 176.600 -0.030 0.000 1.052 213 K CA 0.905 57.002 56.287 -0.316 0.000 0.948 213 K CB 0.271 32.197 32.500 -0.955 0.000 0.728 213 K HN 0.622 nan 8.250 nan 0.000 0.448 214 E N 2.525 122.678 120.200 -0.079 0.000 2.130 214 E HA 0.170 4.495 4.350 -0.042 0.000 0.284 214 E C -2.360 174.261 176.600 0.036 0.000 1.018 214 E CA -2.707 53.677 56.400 -0.026 0.000 0.817 214 E CB 1.063 30.720 29.700 -0.071 0.000 1.078 214 E HN 0.131 nan 8.360 nan 0.000 0.396 215 P HA 0.111 nan 4.420 nan 0.000 0.274 215 P C -0.204 177.134 177.300 0.064 0.000 1.246 215 P CA -0.216 62.917 63.100 0.054 0.000 0.795 215 P CB 0.731 32.454 31.700 0.038 0.000 1.006 216 I N -2.245 118.372 120.570 0.078 0.000 2.498 216 I HA 0.460 4.605 4.170 -0.042 0.000 0.301 216 I C -0.212 175.958 176.117 0.088 0.000 0.984 216 I CA -0.682 60.665 61.300 0.078 0.000 1.204 216 I CB 1.454 39.507 38.000 0.087 0.000 1.362 216 I HN 0.067 nan 8.210 nan 0.000 0.471 217 S N 4.714 120.455 115.700 0.069 0.000 2.554 217 S HA 0.627 5.071 4.470 -0.042 0.000 0.278 217 S C -0.044 174.578 174.600 0.036 0.000 1.242 217 S CA -0.725 57.509 58.200 0.058 0.000 1.051 217 S CB 1.696 64.921 63.200 0.043 0.000 0.986 217 S HN 0.666 nan 8.310 nan 0.000 0.502 218 V N 0.239 120.159 119.914 0.010 0.000 2.960 218 V HA 0.891 4.986 4.120 -0.042 0.000 0.315 218 V C 0.087 176.145 176.094 -0.060 0.000 1.087 218 V CA -1.076 61.200 62.300 -0.040 0.000 0.982 218 V CB 1.600 33.356 31.823 -0.111 0.000 1.039 218 V HN 0.880 nan 8.190 nan 0.000 0.437 219 S N 0.945 116.597 115.700 -0.081 0.000 2.652 219 S HA 0.328 4.773 4.470 -0.042 0.000 0.270 219 S C 1.306 175.843 174.600 -0.104 0.000 1.243 219 S CA 0.328 58.485 58.200 -0.071 0.000 0.999 219 S CB 1.242 64.408 63.200 -0.057 0.000 0.973 219 S HN 1.364 nan 8.310 nan 0.000 0.544 220 S N 0.350 116.004 115.700 -0.077 0.000 2.399 220 S HA -0.136 4.309 4.470 -0.042 0.000 0.231 220 S C 1.498 176.036 174.600 -0.103 0.000 1.022 220 S CA 1.606 59.757 58.200 -0.082 0.000 0.983 220 S CB -0.760 62.412 63.200 -0.047 0.000 0.803 220 S HN 0.782 nan 8.310 nan 0.000 0.480 221 E N 0.898 121.044 120.200 -0.090 0.000 2.152 221 E HA -0.063 4.261 4.350 -0.042 0.000 0.192 221 E C 2.348 178.864 176.600 -0.140 0.000 0.983 221 E CA 0.987 57.333 56.400 -0.090 0.000 0.818 221 E CB -0.155 29.508 29.700 -0.063 0.000 0.758 221 E HN 0.608 nan 8.360 nan 0.000 0.467 222 Q N -0.018 119.673 119.800 -0.181 0.000 2.046 222 Q HA -0.109 4.206 4.340 -0.042 0.000 0.200 222 Q C 2.334 178.017 176.000 -0.528 0.000 0.975 222 Q CA 1.344 56.977 55.803 -0.283 0.000 0.836 222 Q CB -0.168 28.403 28.738 -0.278 0.000 0.896 222 Q HN 0.209 nan 8.270 nan 0.000 0.428 223 V N 0.813 120.409 119.914 -0.530 0.000 2.667 223 V HA -0.177 3.918 4.120 -0.042 0.000 0.252 223 V C 1.944 177.825 176.094 -0.355 0.000 1.065 223 V CA 1.076 62.974 62.300 -0.670 0.000 1.083 223 V CB -0.217 31.343 31.823 -0.438 0.000 0.692 223 V HN 0.321 nan 8.190 nan 0.000 0.468 224 L N -0.290 120.810 121.223 -0.205 0.000 2.079 224 L HA -0.217 4.098 4.340 -0.042 0.000 0.210 224 L C 2.632 179.453 176.870 -0.082 0.000 1.081 224 L CA 1.969 56.750 54.840 -0.098 0.000 0.752 224 L CB -0.578 41.443 42.059 -0.063 0.000 0.896 224 L HN 0.274 nan 8.230 nan 0.000 0.433 225 K N -0.854 119.477 120.400 -0.115 0.000 2.097 225 K HA -0.125 4.170 4.320 -0.042 0.000 0.205 225 K C 2.083 178.676 176.600 -0.012 0.000 1.050 225 K CA 1.064 57.313 56.287 -0.063 0.000 0.938 225 K CB -0.151 32.309 32.500 -0.068 0.000 0.718 225 K HN 0.083 nan 8.250 nan 0.000 0.442 226 F N 1.619 121.325 119.950 -0.407 0.000 2.161 226 F HA -0.121 4.389 4.527 -0.028 0.000 0.300 226 F C 1.947 177.549 175.800 -0.330 0.000 1.089 226 F CA 1.181 58.792 58.000 -0.649 0.000 1.282 226 F CB -0.521 37.633 39.000 -1.410 0.000 1.010 226 F HN -0.051 nan 8.300 nan 0.000 0.485 227 R N 0.036 120.567 120.500 0.052 0.000 2.339 227 R HA -0.062 4.253 4.340 -0.042 0.000 0.199 227 R C 1.545 177.920 176.300 0.125 0.000 1.018 227 R CA 0.474 56.707 56.100 0.221 0.000 1.036 227 R CB -0.230 30.179 30.300 0.182 0.000 0.899 227 R HN 0.263 nan 8.270 nan 0.000 0.473 228 K N 0.238 120.672 120.400 0.057 0.000 2.393 228 K HA 0.141 4.436 4.320 -0.042 0.000 0.193 228 K C 0.375 176.985 176.600 0.016 0.000 1.026 228 K CA -0.029 56.274 56.287 0.027 0.000 1.064 228 K CB 0.334 32.831 32.500 -0.004 0.000 0.833 228 K HN 0.055 nan 8.250 nan 0.000 0.521 229 L N 1.195 122.440 121.223 0.037 0.000 2.474 229 L HA 0.015 4.330 4.340 -0.042 0.000 0.259 229 L C 0.175 177.034 176.870 -0.018 0.000 1.232 229 L CA 0.200 55.054 54.840 0.023 0.000 0.821 229 L CB 0.259 42.381 42.059 0.105 0.000 1.108 229 L HN 0.163 nan 8.230 nan 0.000 0.495 230 N N -0.471 118.208 118.700 -0.035 0.000 2.284 230 N HA 0.258 4.973 4.740 -0.042 0.000 0.300 230 N C -0.052 175.438 175.510 -0.033 0.000 1.047 230 N CA -0.662 52.360 53.050 -0.047 0.000 0.821 230 N CB 1.702 40.193 38.487 0.006 0.000 1.337 230 N HN 0.349 nan 8.380 nan 0.000 0.482 231 F N 0.581 120.547 119.950 0.027 0.000 2.234 231 F HA -0.043 4.435 4.527 -0.081 0.000 0.296 231 F C 1.696 177.459 175.800 -0.061 0.000 1.089 231 F CA 0.263 58.247 58.000 -0.028 0.000 1.343 231 F CB -0.270 38.718 39.000 -0.020 0.000 1.040 231 F HN 0.486 nan 8.300 nan 0.000 0.498 232 N N 0.974 119.777 118.700 0.172 0.000 2.371 232 N HA 0.120 4.835 4.740 -0.042 0.000 0.243 232 N C 0.457 175.986 175.510 0.032 0.000 1.287 232 N CA 0.376 53.469 53.050 0.072 0.000 0.911 232 N CB 0.655 39.180 38.487 0.064 0.000 1.142 232 N HN 0.118 nan 8.380 nan 0.000 0.451 233 G N -0.631 108.173 108.800 0.006 0.000 2.537 233 G HA2 0.097 4.031 3.960 -0.042 0.000 0.273 233 G HA3 0.097 4.031 3.960 -0.042 0.000 0.273 233 G C -0.346 174.554 174.900 -0.000 0.000 1.189 233 G CA -0.580 44.517 45.100 -0.005 0.000 0.881 233 G HN 0.756 nan 8.290 nan 0.000 0.535 234 E N -0.433 119.764 120.200 -0.005 0.000 2.529 234 E HA 0.274 4.599 4.350 -0.042 0.000 0.259 234 E C 1.339 177.937 176.600 -0.003 0.000 0.966 234 E CA 1.047 57.444 56.400 -0.005 0.000 0.937 234 E CB -0.002 29.693 29.700 -0.009 0.000 0.923 234 E HN 1.075 nan 8.360 nan 0.000 0.468 235 G N 3.520 112.320 108.800 -0.000 0.000 2.159 235 G HA2 -0.278 3.657 3.960 -0.042 0.000 0.256 235 G HA3 -0.278 3.657 3.960 -0.042 0.000 0.256 235 G C -0.125 174.776 174.900 0.003 0.000 0.977 235 G CA 0.472 45.572 45.100 0.000 0.000 0.652 235 G HN 0.587 nan 8.290 nan 0.000 0.531 236 E N 0.376 120.580 120.200 0.006 0.000 2.249 236 E HA 0.533 4.858 4.350 -0.042 0.000 0.263 236 E C -2.495 174.115 176.600 0.017 0.000 0.950 236 E CA -2.265 54.141 56.400 0.010 0.000 0.827 236 E CB 1.469 31.175 29.700 0.010 0.000 1.220 236 E HN 0.085 nan 8.360 nan 0.000 0.411 237 P HA -0.039 nan 4.420 nan 0.000 0.269 237 P C -0.849 176.474 177.300 0.039 0.000 1.209 237 P CA 0.149 63.264 63.100 0.026 0.000 0.776 237 P CB 0.430 32.145 31.700 0.026 0.000 0.876 238 E N 2.081 122.305 120.200 0.040 0.000 2.259 238 E HA 0.105 4.430 4.350 -0.042 0.000 0.281 238 E C -0.704 175.940 176.600 0.073 0.000 1.037 238 E CA -0.330 56.099 56.400 0.049 0.000 0.854 238 E CB 0.364 30.087 29.700 0.037 0.000 1.051 238 E HN 0.360 nan 8.360 nan 0.000 0.409 239 E N 5.099 125.362 120.200 0.105 0.000 2.235 239 E HA 0.243 4.568 4.350 -0.042 0.000 0.252 239 E C -0.551 176.135 176.600 0.142 0.000 0.886 239 E CA -0.484 56.018 56.400 0.170 0.000 0.767 239 E CB 1.379 31.234 29.700 0.259 0.000 1.205 239 E HN 0.468 nan 8.360 nan 0.000 0.421 240 L N 2.855 124.128 121.223 0.084 0.000 2.485 240 L HA 0.138 4.453 4.340 -0.042 0.000 0.275 240 L C 0.626 177.333 176.870 -0.271 0.000 1.207 240 L CA 0.157 54.986 54.840 -0.018 0.000 0.855 240 L CB 0.359 42.442 42.059 0.041 0.000 1.114 240 L HN 0.562 nan 8.230 nan 0.000 0.485 241 M N 5.946 125.260 119.600 -0.477 0.000 2.557 241 M HA 0.327 4.782 4.480 -0.042 0.000 0.328 241 M C -0.801 175.270 176.300 -0.381 0.000 1.423 241 M CA -0.318 54.316 55.300 -1.111 0.000 1.418 241 M CB -0.123 32.076 32.600 -0.669 0.000 1.381 241 M HN 0.449 nan 8.290 nan 0.000 0.467 242 V N 0.902 120.597 119.914 -0.364 0.000 3.114 242 V HA 0.586 4.681 4.120 -0.042 0.000 0.308 242 V C -0.457 175.626 176.094 -0.018 0.000 1.168 242 V CA -0.890 61.367 62.300 -0.071 0.000 1.015 242 V CB 1.988 33.906 31.823 0.159 0.000 1.050 242 V HN 0.739 nan 8.190 nan 0.000 0.433 243 D N 1.884 122.306 120.400 0.036 0.000 2.746 243 D HA -0.148 4.467 4.640 -0.042 0.000 0.236 243 D C 0.176 176.315 176.300 -0.268 0.000 1.129 243 D CA 1.396 55.443 54.000 0.078 0.000 0.691 243 D CB -1.051 39.800 40.800 0.084 0.000 1.077 243 D HN 1.078 nan 8.370 nan 0.000 0.432 244 N N 0.466 118.931 118.700 -0.392 0.000 2.994 244 N HA 0.106 4.821 4.740 -0.042 0.000 0.306 244 N C -0.158 175.024 175.510 -0.546 0.000 1.348 244 N CA -0.580 51.826 53.050 -1.073 0.000 1.109 244 N CB -0.457 37.572 38.487 -0.765 0.000 1.415 244 N HN 0.418 nan 8.380 nan 0.000 0.529 245 W N -0.650 120.499 121.300 -0.253 0.000 2.819 245 W HA 0.530 5.164 4.660 -0.044 0.000 0.337 245 W C -0.464 176.187 176.519 0.220 0.000 1.077 245 W CA -1.071 56.323 57.345 0.082 0.000 1.226 245 W CB 0.776 30.275 29.460 0.065 0.000 1.419 245 W HN -0.115 nan 8.180 nan 0.000 0.502 246 R N 3.415 124.166 120.500 0.417 0.000 2.357 246 R HA 0.388 4.703 4.340 -0.042 0.000 0.296 246 R C -2.173 174.266 176.300 0.232 0.000 1.052 246 R CA -1.333 54.874 56.100 0.179 0.000 0.988 246 R CB 1.063 31.500 30.300 0.228 0.000 1.025 246 R HN 0.115 nan 8.270 nan 0.000 0.469 247 P HA 0.086 nan 4.420 nan 0.000 0.274 247 P C -1.107 176.244 177.300 0.084 0.000 1.256 247 P CA -0.362 62.885 63.100 0.244 0.000 0.795 247 P CB 0.608 32.373 31.700 0.108 0.000 1.038 248 A N 1.633 124.490 122.820 0.062 0.000 2.531 248 A HA 0.157 4.452 4.320 -0.042 0.000 0.236 248 A C 0.238 177.799 177.584 -0.039 0.000 1.062 248 A CA 0.337 52.355 52.037 -0.032 0.000 0.760 248 A CB -0.480 18.495 19.000 -0.041 0.000 0.995 248 A HN 0.409 nan 8.150 nan 0.000 0.501 249 Q N 0.771 120.535 119.800 -0.060 0.000 2.297 249 Q HA 0.511 4.826 4.340 -0.042 0.000 0.269 249 Q C -2.561 173.411 176.000 -0.048 0.000 1.051 249 Q CA -2.068 53.710 55.803 -0.042 0.000 0.869 249 Q CB 0.624 29.350 28.738 -0.020 0.000 1.346 249 Q HN 0.489 nan 8.270 nan 0.000 0.457 250 P HA 0.017 nan 4.420 nan 0.000 0.268 250 P C 0.489 177.769 177.300 -0.034 0.000 1.205 250 P CA -0.188 62.891 63.100 -0.035 0.000 0.771 250 P CB 0.542 32.227 31.700 -0.024 0.000 0.858 251 L N 3.191 124.384 121.223 -0.050 0.000 2.217 251 L HA -0.060 4.255 4.340 -0.042 0.000 0.211 251 L C 1.060 177.925 176.870 -0.009 0.000 1.107 251 L CA 1.482 56.290 54.840 -0.053 0.000 0.783 251 L CB -0.820 41.194 42.059 -0.076 0.000 0.919 251 L HN 0.440 nan 8.230 nan 0.000 0.442 252 K N -1.124 119.273 120.400 -0.006 0.000 1.882 252 K HA -0.357 3.937 4.320 -0.042 0.000 0.199 252 K C 0.284 176.894 176.600 0.017 0.000 1.562 252 K CA 1.620 57.912 56.287 0.009 0.000 0.515 252 K CB -1.288 31.224 32.500 0.021 0.000 0.682 252 K HN 0.286 nan 8.250 nan 0.000 0.843 253 N N 2.244 120.962 118.700 0.029 0.000 3.324 253 N HA 0.138 4.853 4.740 -0.042 0.000 0.302 253 N C -1.228 174.311 175.510 0.049 0.000 1.360 253 N CA 0.109 53.179 53.050 0.033 0.000 1.190 253 N CB 0.074 38.581 38.487 0.032 0.000 1.462 253 N HN 0.233 nan 8.380 nan 0.000 0.532 254 R N 0.144 120.673 120.500 0.049 0.000 2.837 254 R HA 0.401 4.715 4.340 -0.042 0.000 0.271 254 R C -1.150 175.186 176.300 0.059 0.000 0.993 254 R CA -0.918 55.228 56.100 0.076 0.000 0.931 254 R CB 1.436 31.810 30.300 0.124 0.000 1.206 254 R HN 0.143 nan 8.270 nan 0.000 0.474 255 Q N 1.644 121.494 119.800 0.084 0.000 2.333 255 Q HA 0.449 4.764 4.340 -0.042 0.000 0.267 255 Q C -1.274 174.799 176.000 0.121 0.000 1.012 255 Q CA -0.394 55.454 55.803 0.074 0.000 0.824 255 Q CB 1.528 30.307 28.738 0.067 0.000 1.290 255 Q HN 0.517 nan 8.270 nan 0.000 0.449 256 I N 3.956 124.583 120.570 0.094 0.000 2.331 256 I HA 0.348 4.493 4.170 -0.042 0.000 0.292 256 I C 0.079 176.296 176.117 0.167 0.000 0.998 256 I CA -0.758 60.635 61.300 0.156 0.000 1.267 256 I CB 0.905 38.934 38.000 0.048 0.000 1.386 256 I HN 0.273 nan 8.210 nan 0.000 0.476 257 K N 5.095 125.627 120.400 0.220 0.000 2.164 257 K HA 0.733 5.028 4.320 -0.042 0.000 0.258 257 K C -0.623 176.088 176.600 0.185 0.000 0.951 257 K CA -0.589 55.790 56.287 0.154 0.000 0.844 257 K CB 2.377 34.942 32.500 0.110 0.000 1.099 257 K HN 0.676 nan 8.250 nan 0.000 0.435 258 A N 0.876 123.717 122.820 0.036 0.000 2.324 258 A HA 0.321 4.616 4.320 -0.042 0.000 0.330 258 A C 0.814 178.202 177.584 -0.327 0.000 1.165 258 A CA -0.456 51.445 52.037 -0.226 0.000 0.813 258 A CB 0.739 19.406 19.000 -0.555 0.000 1.197 258 A HN 0.724 nan 8.150 nan 0.000 0.484 259 S N 0.616 116.016 115.700 -0.501 0.000 2.593 259 S HA 0.348 4.792 4.470 -0.042 0.000 0.217 259 S C 0.095 174.697 174.600 0.003 0.000 0.966 259 S CA 0.243 58.185 58.200 -0.430 0.000 0.914 259 S CB -0.800 61.718 63.200 -1.137 0.000 0.776 259 S HN 1.180 nan 8.310 nan 0.000 0.523 260 F N -0.908 119.013 119.950 -0.048 0.000 2.643 260 F HA 0.821 5.323 4.527 -0.042 0.000 0.314 260 F C -0.261 175.364 175.800 -0.291 0.000 1.096 260 F CA -1.578 56.335 58.000 -0.144 0.000 0.953 260 F CB 0.641 39.498 39.000 -0.238 0.000 1.345 260 F HN -0.009 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.173 120.400 -0.378 0.000 2.780 261 K HA 0.000 4.295 4.320 -0.042 0.000 0.191 261 K CA 0.000 56.052 56.287 -0.391 0.000 0.838 261 K CB 0.000 32.502 32.500 0.003 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543