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 1tb0_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.153 175.328 -0.292 0.000 0.993 3 H CA 0.000 55.901 56.048 -0.245 0.000 1.023 3 H CB 0.000 29.650 29.762 -0.187 0.000 1.292 4 H N -0.503 118.585 119.070 0.030 0.000 2.523 4 H HA 0.167 4.701 4.556 -0.037 0.000 0.345 4 H C 0.654 176.011 175.328 0.048 0.000 1.261 4 H CA -0.659 55.431 56.048 0.071 0.000 1.343 4 H CB 1.179 30.970 29.762 0.047 0.000 1.650 4 H HN 0.395 nan 8.280 nan 0.000 0.591 5 W N 1.096 122.490 121.300 0.157 0.000 2.253 5 W HA 0.341 5.004 4.660 0.006 0.000 0.348 5 W C -0.382 176.138 176.519 0.003 0.000 1.267 5 W CA 0.219 57.579 57.345 0.024 0.000 1.298 5 W CB -0.333 28.947 29.460 -0.300 0.000 1.181 5 W HN 0.698 nan 8.180 nan 0.000 0.585 6 G N 1.689 110.619 108.800 0.217 0.000 2.588 6 G HA2 0.387 4.327 3.960 -0.033 0.000 0.281 6 G HA3 0.387 4.327 3.960 -0.033 0.000 0.281 6 G C -1.660 173.181 174.900 -0.099 0.000 1.223 6 G CA -0.708 44.321 45.100 -0.118 0.000 0.871 6 G HN 0.489 nan 8.290 nan 0.000 0.492 7 Y N 0.643 120.914 120.300 -0.049 0.000 2.588 7 Y HA 0.426 4.949 4.550 -0.045 0.000 0.247 7 Y C 1.717 177.551 175.900 -0.111 0.000 1.157 7 Y CA -0.061 58.014 58.100 -0.040 0.000 1.215 7 Y CB 1.035 39.464 38.460 -0.051 0.000 1.245 7 Y HN 0.661 nan 8.280 nan 0.000 0.534 8 G N 0.231 109.019 108.800 -0.020 0.000 2.588 8 G HA2 0.050 3.990 3.960 -0.033 0.000 0.278 8 G HA3 0.050 3.990 3.960 -0.033 0.000 0.278 8 G C 0.922 175.785 174.900 -0.062 0.000 1.307 8 G CA -0.373 44.711 45.100 -0.027 0.000 1.016 8 G HN 0.150 nan 8.290 nan 0.000 0.503 9 K N -1.187 119.138 120.400 -0.124 0.000 2.097 9 K HA -0.121 4.180 4.320 -0.033 0.000 0.206 9 K C 1.770 178.145 176.600 -0.375 0.000 1.049 9 K CA 1.206 57.331 56.287 -0.270 0.000 0.933 9 K CB -0.100 32.147 32.500 -0.422 0.000 0.717 9 K HN 0.561 nan 8.250 nan 0.000 0.442 10 H N -0.896 118.118 119.070 -0.094 0.000 2.575 10 H HA 0.052 4.587 4.556 -0.035 0.000 0.267 10 H C 0.551 175.564 175.328 -0.524 0.000 0.966 10 H CA 0.702 56.586 56.048 -0.274 0.000 1.165 10 H CB 0.480 30.184 29.762 -0.097 0.000 1.433 10 H HN 0.403 nan 8.280 nan 0.000 0.544 11 N N -0.283 118.298 118.700 -0.198 0.000 2.217 11 N HA 0.070 4.791 4.740 -0.033 0.000 0.239 11 N C 0.719 176.365 175.510 0.226 0.000 1.330 11 N CA 0.013 53.060 53.050 -0.005 0.000 0.838 11 N CB 0.000 38.526 38.487 0.064 0.000 1.287 11 N HN 0.040 nan 8.380 nan 0.000 0.498 12 G N 1.006 109.877 108.800 0.118 0.000 2.543 12 G HA2 0.394 4.334 3.960 -0.033 0.000 0.290 12 G HA3 0.394 4.334 3.960 -0.033 0.000 0.290 12 G C -1.681 172.976 174.900 -0.405 0.000 1.310 12 G CA -1.364 43.732 45.100 -0.006 0.000 1.025 12 G HN -0.098 nan 8.290 nan 0.000 0.502 13 P HA -0.079 nan 4.420 nan 0.000 0.221 13 P C 1.590 178.410 177.300 -0.801 0.000 1.145 13 P CA 1.180 63.218 63.100 -1.770 0.000 0.795 13 P CB 0.237 31.207 31.700 -1.216 0.000 0.775 14 E N -1.598 118.374 120.200 -0.380 0.000 2.427 14 E HA -0.159 4.171 4.350 -0.033 0.000 0.196 14 E C 1.267 177.822 176.600 -0.075 0.000 1.028 14 E CA 1.098 57.371 56.400 -0.212 0.000 0.864 14 E CB -1.110 28.464 29.700 -0.211 0.000 0.813 14 E HN 0.479 nan 8.360 nan 0.000 0.514 15 H N -1.125 117.974 119.070 0.049 0.000 2.595 15 H HA 0.049 4.587 4.556 -0.030 0.000 0.265 15 H C 1.038 176.549 175.328 0.304 0.000 0.953 15 H CA 0.183 56.345 56.048 0.189 0.000 1.197 15 H CB 0.057 29.917 29.762 0.164 0.000 1.438 15 H HN 0.173 nan 8.280 nan 0.000 0.531 16 W N 1.934 123.385 121.300 0.252 0.000 2.325 16 W HA -0.191 4.451 4.660 -0.031 0.000 0.299 16 W C 2.442 179.073 176.519 0.187 0.000 1.215 16 W CA 1.526 58.995 57.345 0.206 0.000 1.244 16 W CB -1.359 28.162 29.460 0.102 0.000 1.140 16 W HN 0.588 nan 8.180 nan 0.000 0.523 17 H N -1.041 118.205 119.070 0.294 0.000 2.489 17 H HA -0.022 4.515 4.556 -0.033 0.000 0.295 17 H C 1.823 177.219 175.328 0.114 0.000 1.082 17 H CA 1.781 57.936 56.048 0.178 0.000 1.295 17 H CB -0.576 29.244 29.762 0.097 0.000 1.380 17 H HN 0.062 nan 8.280 nan 0.000 0.548 18 K N 0.187 120.306 120.400 -0.468 0.000 2.103 18 K HA -0.081 4.220 4.320 -0.033 0.000 0.204 18 K C 1.168 177.646 176.600 -0.202 0.000 1.052 18 K CA 1.358 57.424 56.287 -0.369 0.000 0.945 18 K CB 0.224 32.542 32.500 -0.302 0.000 0.722 18 K HN 0.464 nan 8.250 nan 0.000 0.443 19 D N -0.745 119.530 120.400 -0.207 0.000 2.327 19 D HA 0.017 4.638 4.640 -0.033 0.000 0.205 19 D C -0.338 175.474 176.300 -0.813 0.000 0.989 19 D CA 0.738 54.444 54.000 -0.491 0.000 0.873 19 D CB 0.486 40.916 40.800 -0.617 0.000 0.955 19 D HN 0.043 nan 8.370 nan 0.000 0.515 20 F N 0.083 120.028 119.950 -0.008 0.000 2.769 20 F HA 0.283 4.789 4.527 -0.035 0.000 0.358 20 F C -1.960 173.863 175.800 0.038 0.000 1.285 20 F CA -2.010 55.980 58.000 -0.018 0.000 1.199 20 F CB 1.792 40.741 39.000 -0.085 0.000 1.558 20 F HN -0.259 nan 8.300 nan 0.000 0.583 21 P HA -0.158 nan 4.420 nan 0.000 0.219 21 P C 2.017 179.399 177.300 0.136 0.000 1.146 21 P CA 1.213 64.388 63.100 0.124 0.000 0.808 21 P CB 0.465 32.203 31.700 0.064 0.000 0.779 22 I N -1.048 119.602 120.570 0.134 0.000 3.083 22 I HA -0.171 3.980 4.170 -0.033 0.000 0.273 22 I C 1.862 178.050 176.117 0.119 0.000 1.297 22 I CA 0.496 61.860 61.300 0.106 0.000 1.452 22 I CB -0.263 37.788 38.000 0.085 0.000 1.078 22 I HN -0.129 nan 8.210 nan 0.000 0.484 23 A N 0.532 123.454 122.820 0.170 0.000 1.986 23 A HA -0.233 4.067 4.320 -0.033 0.000 0.220 23 A C 2.029 179.681 177.584 0.114 0.000 1.171 23 A CA 1.581 53.725 52.037 0.177 0.000 0.640 23 A CB -0.399 18.764 19.000 0.272 0.000 0.811 23 A HN 0.495 nan 8.150 nan 0.000 0.451 24 K N 0.013 120.471 120.400 0.097 0.000 2.500 24 K HA 0.210 4.511 4.320 -0.033 0.000 0.206 24 K C 0.884 177.512 176.600 0.046 0.000 1.034 24 K CA 0.137 56.451 56.287 0.046 0.000 1.179 24 K CB 0.318 32.833 32.500 0.026 0.000 0.884 24 K HN 0.405 nan 8.250 nan 0.000 0.493 25 G N 0.934 109.770 108.800 0.060 0.000 2.611 25 G HA2 -0.034 3.907 3.960 -0.033 0.000 0.273 25 G HA3 -0.034 3.907 3.960 -0.033 0.000 0.273 25 G C 0.581 175.511 174.900 0.050 0.000 1.305 25 G CA -0.362 44.770 45.100 0.054 0.000 1.010 25 G HN 0.064 nan 8.290 nan 0.000 0.509 26 E N -0.568 119.662 120.200 0.050 0.000 2.358 26 E HA -0.042 4.288 4.350 -0.033 0.000 0.195 26 E C 1.565 178.208 176.600 0.072 0.000 1.010 26 E CA 0.454 56.885 56.400 0.051 0.000 0.856 26 E CB 0.199 29.927 29.700 0.046 0.000 0.795 26 E HN 0.651 nan 8.360 nan 0.000 0.504 27 R N 0.257 120.811 120.500 0.091 0.000 2.711 27 R HA 0.227 4.547 4.340 -0.033 0.000 0.350 27 R C -0.196 176.203 176.300 0.165 0.000 1.146 27 R CA -0.403 55.777 56.100 0.134 0.000 1.190 27 R CB 0.271 30.652 30.300 0.135 0.000 1.312 27 R HN -0.240 nan 8.270 nan 0.000 0.635 28 Q N 0.959 120.840 119.800 0.135 0.000 2.327 28 Q HA 0.336 4.656 4.340 -0.033 0.000 0.254 28 Q C -0.454 175.634 176.000 0.147 0.000 0.952 28 Q CA 0.051 55.933 55.803 0.131 0.000 0.884 28 Q CB 1.979 30.769 28.738 0.087 0.000 1.224 28 Q HN 0.332 nan 8.270 nan 0.000 0.422 29 S N 2.515 118.300 115.700 0.142 0.000 2.600 29 S HA 0.665 5.116 4.470 -0.033 0.000 0.300 29 S C -2.313 172.257 174.600 -0.050 0.000 1.087 29 S CA -1.162 57.065 58.200 0.045 0.000 0.965 29 S CB 1.985 65.212 63.200 0.045 0.000 1.089 29 S HN 0.453 nan 8.310 nan 0.000 0.496 30 P HA 0.503 nan 4.420 nan 0.000 0.282 30 P C -0.946 176.167 177.300 -0.313 0.000 1.287 30 P CA -0.436 62.324 63.100 -0.567 0.000 0.792 30 P CB 0.561 31.746 31.700 -0.858 0.000 1.163 31 V N -4.457 115.267 119.914 -0.316 0.000 3.160 31 V HA 0.548 4.648 4.120 -0.033 0.000 0.310 31 V C -0.750 175.257 176.094 -0.145 0.000 1.181 31 V CA -1.098 61.069 62.300 -0.223 0.000 1.047 31 V CB 1.416 33.020 31.823 -0.366 0.000 1.068 31 V HN 0.375 nan 8.190 nan 0.000 0.441 32 D N 0.826 121.142 120.400 -0.140 0.000 2.351 32 D HA 0.412 5.032 4.640 -0.033 0.000 0.251 32 D C -0.345 175.843 176.300 -0.187 0.000 1.137 32 D CA -0.007 53.919 54.000 -0.124 0.000 0.879 32 D CB 0.753 41.490 40.800 -0.105 0.000 1.181 32 D HN 0.629 nan 8.370 nan 0.000 0.448 33 I N 3.525 123.958 120.570 -0.228 0.000 2.291 33 I HA 0.101 4.251 4.170 -0.033 0.000 0.290 33 I C 0.174 176.096 176.117 -0.325 0.000 1.050 33 I CA -0.557 60.517 61.300 -0.377 0.000 1.245 33 I CB 0.954 38.560 38.000 -0.656 0.000 1.405 33 I HN 0.337 nan 8.210 nan 0.000 0.478 34 D N 5.746 126.007 120.400 -0.231 0.000 2.374 34 D HA 0.005 4.625 4.640 -0.033 0.000 0.240 34 D C 1.465 177.678 176.300 -0.146 0.000 1.229 34 D CA -0.095 53.825 54.000 -0.134 0.000 0.895 34 D CB 1.147 41.910 40.800 -0.062 0.000 1.046 34 D HN 0.655 nan 8.370 nan 0.000 0.498 35 T N 1.035 115.478 114.554 -0.185 0.000 2.977 35 T HA -0.168 4.162 4.350 -0.033 0.000 0.271 35 T C 1.228 175.786 174.700 -0.236 0.000 1.105 35 T CA 1.167 63.159 62.100 -0.180 0.000 1.116 35 T CB -0.315 68.438 68.868 -0.192 0.000 0.878 35 T HN 0.493 nan 8.240 nan 0.000 0.509 36 H N -0.620 118.471 119.070 0.035 0.000 2.595 36 H HA 0.298 4.835 4.556 -0.032 0.000 0.265 36 H C 2.075 177.414 175.328 0.018 0.000 0.953 36 H CA 0.814 56.880 56.048 0.030 0.000 1.197 36 H CB 0.523 30.296 29.762 0.018 0.000 1.438 36 H HN 0.281 nan 8.280 nan 0.000 0.531 37 T N -0.094 114.511 114.554 0.085 0.000 3.022 37 T HA 0.308 4.638 4.350 -0.033 0.000 0.250 37 T C 0.913 175.630 174.700 0.029 0.000 1.060 37 T CA 0.219 62.348 62.100 0.047 0.000 1.013 37 T CB -0.048 68.835 68.868 0.025 0.000 0.982 37 T HN 0.345 nan 8.240 nan 0.000 0.508 38 A N 2.024 124.858 122.820 0.024 0.000 2.477 38 A HA 0.342 4.642 4.320 -0.033 0.000 0.246 38 A C 0.303 177.924 177.584 0.061 0.000 1.078 38 A CA 0.139 52.208 52.037 0.054 0.000 0.770 38 A CB 0.227 19.297 19.000 0.116 0.000 1.011 38 A HN 0.164 nan 8.150 nan 0.000 0.494 39 K N 2.040 122.476 120.400 0.060 0.000 2.234 39 K HA 0.164 4.464 4.320 -0.033 0.000 0.277 39 K C -1.099 175.524 176.600 0.038 0.000 1.038 39 K CA -0.357 55.958 56.287 0.046 0.000 0.888 39 K CB 0.956 33.473 32.500 0.028 0.000 1.091 39 K HN 0.712 nan 8.250 nan 0.000 0.467 40 Y N 3.254 123.492 120.300 -0.105 0.000 2.544 40 Y HA -0.029 4.502 4.550 -0.033 0.000 0.330 40 Y C -0.291 175.554 175.900 -0.092 0.000 1.136 40 Y CA -0.045 57.962 58.100 -0.155 0.000 1.417 40 Y CB 0.423 38.788 38.460 -0.159 0.000 1.229 40 Y HN 0.455 nan 8.280 nan 0.000 0.532 41 D N 8.786 128.824 120.400 -0.604 0.000 2.469 41 D HA 0.291 4.912 4.640 -0.033 0.000 0.251 41 D C -2.378 173.525 176.300 -0.663 0.000 1.173 41 D CA -2.313 51.401 54.000 -0.476 0.000 0.882 41 D CB 1.886 42.563 40.800 -0.204 0.000 1.129 41 D HN 0.350 nan 8.370 nan 0.000 0.549 42 P HA -0.013 nan 4.420 nan 0.000 0.241 42 P C 1.029 178.198 177.300 -0.219 0.000 1.191 42 P CA 0.334 63.115 63.100 -0.532 0.000 0.771 42 P CB 0.127 31.602 31.700 -0.376 0.000 0.929 43 S N -1.083 114.511 115.700 -0.177 0.000 2.561 43 S HA 0.032 4.483 4.470 -0.033 0.000 0.225 43 S C 0.795 175.362 174.600 -0.054 0.000 0.977 43 S CA -0.119 58.028 58.200 -0.089 0.000 0.926 43 S CB -1.115 62.043 63.200 -0.069 0.000 0.769 43 S HN 0.055 nan 8.310 nan 0.000 0.533 44 L N 3.048 124.231 121.223 -0.066 0.000 2.331 44 L HA 0.303 4.623 4.340 -0.033 0.000 0.278 44 L C 0.490 177.382 176.870 0.037 0.000 1.106 44 L CA -0.641 54.206 54.840 0.013 0.000 0.824 44 L CB 0.650 42.727 42.059 0.029 0.000 1.142 44 L HN 0.197 nan 8.230 nan 0.000 0.443 45 K N 3.274 123.713 120.400 0.064 0.000 2.107 45 K HA 0.464 4.765 4.320 -0.033 0.000 0.251 45 K C -2.507 174.166 176.600 0.123 0.000 1.012 45 K CA -2.071 54.253 56.287 0.062 0.000 0.920 45 K CB -0.169 32.349 32.500 0.030 0.000 1.033 45 K HN 0.172 nan 8.250 nan 0.000 0.478 46 P HA 0.104 nan 4.420 nan 0.000 0.269 46 P C -0.105 177.229 177.300 0.057 0.000 1.209 46 P CA -0.158 63.007 63.100 0.107 0.000 0.776 46 P CB 0.339 32.066 31.700 0.044 0.000 0.876 47 L N 1.344 122.590 121.223 0.038 0.000 2.467 47 L HA 0.186 4.506 4.340 -0.033 0.000 0.270 47 L C 0.923 177.733 176.870 -0.099 0.000 1.205 47 L CA 0.527 55.300 54.840 -0.112 0.000 0.828 47 L CB 0.315 42.253 42.059 -0.201 0.000 1.101 47 L HN 0.391 nan 8.230 nan 0.000 0.479 48 S N 2.147 117.769 115.700 -0.130 0.000 2.659 48 S HA 0.552 5.002 4.470 -0.033 0.000 0.312 48 S C -0.884 173.609 174.600 -0.179 0.000 1.114 48 S CA -0.703 57.424 58.200 -0.122 0.000 1.063 48 S CB 1.107 64.257 63.200 -0.084 0.000 0.996 48 S HN 0.261 nan 8.310 nan 0.000 0.478 49 V N 5.251 125.023 119.914 -0.235 0.000 2.334 49 V HA 0.483 4.583 4.120 -0.033 0.000 0.281 49 V C -0.272 175.609 176.094 -0.354 0.000 1.016 49 V CA -0.699 61.354 62.300 -0.411 0.000 0.832 49 V CB 1.311 32.810 31.823 -0.540 0.000 0.999 49 V HN 0.936 nan 8.190 nan 0.000 0.439 50 S N 4.959 120.515 115.700 -0.240 0.000 2.426 50 S HA 0.463 4.913 4.470 -0.033 0.000 0.236 50 S C -0.301 174.369 174.600 0.118 0.000 1.368 50 S CA -0.549 57.609 58.200 -0.071 0.000 1.154 50 S CB 0.181 63.369 63.200 -0.019 0.000 1.037 50 S HN 0.597 nan 8.310 nan 0.000 0.481 51 Y N 2.068 122.351 120.300 -0.029 0.000 2.507 51 Y HA 0.132 4.664 4.550 -0.030 0.000 0.254 51 Y C 1.614 177.505 175.900 -0.015 0.000 1.171 51 Y CA -1.730 56.349 58.100 -0.034 0.000 1.238 51 Y CB -0.497 37.938 38.460 -0.042 0.000 1.148 51 Y HN 0.591 nan 8.280 nan 0.000 0.525 52 D N -0.360 120.118 120.400 0.129 0.000 2.158 52 D HA -0.202 4.418 4.640 -0.033 0.000 0.197 52 D C 0.861 177.201 176.300 0.066 0.000 0.995 52 D CA 1.085 55.129 54.000 0.073 0.000 0.846 52 D CB -0.029 40.794 40.800 0.039 0.000 0.941 52 D HN 0.297 nan 8.370 nan 0.000 0.456 53 Q N 0.373 120.216 119.800 0.071 0.000 2.204 53 Q HA 0.355 4.675 4.340 -0.033 0.000 0.209 53 Q C 0.079 176.124 176.000 0.075 0.000 0.861 53 Q CA -0.233 55.605 55.803 0.059 0.000 0.971 53 Q CB 0.936 29.702 28.738 0.046 0.000 1.095 53 Q HN 0.268 nan 8.270 nan 0.000 0.486 54 A N 1.053 123.927 122.820 0.089 0.000 2.511 54 A HA 0.253 4.553 4.320 -0.033 0.000 0.242 54 A C 0.091 177.794 177.584 0.198 0.000 1.069 54 A CA 0.427 52.537 52.037 0.121 0.000 0.763 54 A CB 0.283 19.314 19.000 0.052 0.000 1.001 54 A HN 0.071 nan 8.150 nan 0.000 0.498 55 T N 2.621 117.331 114.554 0.259 0.000 2.842 55 T HA 0.436 4.766 4.350 -0.033 0.000 0.308 55 T C 0.345 175.133 174.700 0.146 0.000 1.041 55 T CA -0.069 62.140 62.100 0.182 0.000 0.964 55 T CB 0.500 69.434 68.868 0.110 0.000 0.972 55 T HN 0.922 nan 8.240 nan 0.000 0.460 56 S N 3.635 119.298 115.700 -0.061 0.000 2.565 56 S HA 0.460 4.911 4.470 -0.033 0.000 0.276 56 S C 0.849 175.309 174.600 -0.234 0.000 1.326 56 S CA -0.786 57.112 58.200 -0.503 0.000 1.045 56 S CB 0.728 63.685 63.200 -0.404 0.000 0.918 56 S HN 0.610 nan 8.310 nan 0.000 0.505 57 L N 0.997 122.077 121.223 -0.238 0.000 2.526 57 L HA 0.492 4.812 4.340 -0.033 0.000 0.210 57 L C 1.204 178.046 176.870 -0.048 0.000 1.048 57 L CA 0.055 54.833 54.840 -0.104 0.000 0.852 57 L CB 0.194 42.204 42.059 -0.082 0.000 1.128 57 L HN 0.739 nan 8.230 nan 0.000 0.482 58 R N -0.267 120.200 120.500 -0.056 0.000 2.664 58 R HA 0.511 4.832 4.340 -0.033 0.000 0.266 58 R C -2.070 174.180 176.300 -0.084 0.000 1.046 58 R CA -0.544 55.544 56.100 -0.020 0.000 0.885 58 R CB 2.603 32.874 30.300 -0.048 0.000 1.254 58 R HN -0.018 nan 8.270 nan 0.000 0.465 59 I N 5.060 125.557 120.570 -0.121 0.000 2.498 59 I HA 0.533 4.683 4.170 -0.033 0.000 0.290 59 I C -1.575 174.460 176.117 -0.137 0.000 1.032 59 I CA -0.941 60.213 61.300 -0.245 0.000 1.073 59 I CB 1.526 39.184 38.000 -0.570 0.000 1.251 59 I HN 0.653 nan 8.210 nan 0.000 0.426 60 L N 4.996 126.172 121.223 -0.078 0.000 2.424 60 L HA 0.676 4.996 4.340 -0.033 0.000 0.258 60 L C -1.451 175.439 176.870 0.033 0.000 0.995 60 L CA -0.803 54.017 54.840 -0.033 0.000 0.821 60 L CB 1.860 43.901 42.059 -0.029 0.000 1.383 60 L HN 0.511 nan 8.230 nan 0.000 0.410 61 N N 1.618 120.334 118.700 0.027 0.000 2.439 61 N HA 0.222 4.943 4.740 -0.033 0.000 0.249 61 N C -0.419 175.116 175.510 0.042 0.000 1.003 61 N CA -0.422 52.669 53.050 0.067 0.000 0.942 61 N CB 0.918 39.425 38.487 0.033 0.000 1.115 61 N HN 0.881 nan 8.380 nan 0.000 0.505 62 N N 2.927 121.666 118.700 0.065 0.000 2.235 62 N HA 0.177 4.897 4.740 -0.033 0.000 0.209 62 N C 1.032 176.532 175.510 -0.016 0.000 1.122 62 N CA 0.265 53.347 53.050 0.054 0.000 0.845 62 N CB 0.142 38.691 38.487 0.102 0.000 1.004 62 N HN 0.647 nan 8.380 nan 0.000 0.499 63 G N -0.110 108.649 108.800 -0.069 0.000 2.199 63 G HA2 -0.308 3.633 3.960 -0.033 0.000 0.254 63 G HA3 -0.308 3.633 3.960 -0.033 0.000 0.254 63 G C 0.664 175.335 174.900 -0.382 0.000 0.982 63 G CA 0.569 45.518 45.100 -0.252 0.000 0.632 63 G HN 0.581 nan 8.290 nan 0.000 0.529 64 H N -0.461 118.701 119.070 0.153 0.000 3.205 64 H HA 0.641 5.204 4.556 0.011 0.000 0.252 64 H C 1.252 176.733 175.328 0.255 0.000 1.015 64 H CA 1.151 57.372 56.048 0.289 0.000 1.192 64 H CB 0.970 30.834 29.762 0.169 0.000 1.474 64 H HN 1.066 nan 8.280 nan 0.000 0.484 65 A N 1.038 123.996 122.820 0.230 0.000 2.506 65 A HA 0.492 4.793 4.320 -0.033 0.000 0.305 65 A C -1.855 175.850 177.584 0.202 0.000 1.166 65 A CA -0.770 51.346 52.037 0.133 0.000 0.638 65 A CB 0.483 19.456 19.000 -0.044 0.000 1.336 65 A HN 0.117 nan 8.150 nan 0.000 0.493 66 F N 0.006 120.062 119.950 0.177 0.000 2.495 66 F HA 0.842 5.337 4.527 -0.053 0.000 0.327 66 F C -0.698 175.126 175.800 0.041 0.000 1.103 66 F CA -1.205 56.819 58.000 0.041 0.000 0.949 66 F CB 1.306 40.267 39.000 -0.065 0.000 1.142 66 F HN 0.277 nan 8.300 nan 0.000 0.457 67 N N 2.234 120.965 118.700 0.050 0.000 2.372 67 N HA 0.496 5.217 4.740 -0.033 0.000 0.291 67 N C -1.282 174.131 175.510 -0.161 0.000 1.024 67 N CA -0.640 52.379 53.050 -0.051 0.000 0.873 67 N CB 2.334 40.804 38.487 -0.028 0.000 1.206 67 N HN 0.547 nan 8.380 nan 0.000 0.486 68 V N 2.183 121.851 119.914 -0.410 0.000 2.383 68 V HA 0.276 4.377 4.120 -0.033 0.000 0.275 68 V C 0.285 176.145 176.094 -0.391 0.000 1.036 68 V CA -0.500 61.460 62.300 -0.566 0.000 0.889 68 V CB 0.793 31.950 31.823 -1.110 0.000 0.985 68 V HN 0.539 nan 8.190 nan 0.000 0.459 69 E N 3.819 123.832 120.200 -0.310 0.000 2.191 69 E HA 0.622 4.952 4.350 -0.033 0.000 0.274 69 E C -1.412 174.977 176.600 -0.353 0.000 0.948 69 E CA -0.431 55.862 56.400 -0.178 0.000 0.802 69 E CB 2.108 31.740 29.700 -0.113 0.000 1.137 69 E HN 0.496 nan 8.360 nan 0.000 0.397 70 F N 0.645 120.577 119.950 -0.029 0.000 2.579 70 F HA 0.178 4.686 4.527 -0.032 0.000 0.324 70 F C 0.229 176.040 175.800 0.017 0.000 1.058 70 F CA -0.977 57.023 58.000 -0.001 0.000 0.944 70 F CB 1.410 40.395 39.000 -0.025 0.000 1.245 70 F HN 0.298 nan 8.300 nan 0.000 0.477 71 D N 1.689 122.201 120.400 0.186 0.000 2.338 71 D HA 0.076 4.697 4.640 -0.033 0.000 0.255 71 D C -0.039 176.360 176.300 0.165 0.000 1.237 71 D CA -0.080 54.002 54.000 0.138 0.000 0.883 71 D CB 0.514 41.371 40.800 0.096 0.000 1.087 71 D HN 0.548 nan 8.370 nan 0.000 0.485 72 D N 1.090 121.605 120.400 0.191 0.000 2.501 72 D HA -0.063 4.557 4.640 -0.033 0.000 0.226 72 D C 0.936 177.388 176.300 0.254 0.000 1.198 72 D CA -0.170 53.968 54.000 0.230 0.000 0.830 72 D CB -0.297 40.745 40.800 0.404 0.000 1.014 72 D HN 0.209 nan 8.370 nan 0.000 0.496 73 S N -0.742 115.062 115.700 0.173 0.000 2.515 73 S HA -0.031 4.419 4.470 -0.033 0.000 0.231 73 S C 0.660 175.328 174.600 0.113 0.000 0.987 73 S CA 0.165 58.454 58.200 0.149 0.000 0.936 73 S CB -0.257 63.004 63.200 0.101 0.000 0.766 73 S HN 0.396 nan 8.310 nan 0.000 0.528 74 Q N -0.356 119.493 119.800 0.082 0.000 2.626 74 Q HA 0.403 4.723 4.340 -0.033 0.000 0.300 74 Q C -1.913 174.091 176.000 0.007 0.000 0.988 74 Q CA -1.050 54.779 55.803 0.042 0.000 0.761 74 Q CB 0.509 29.268 28.738 0.036 0.000 1.494 74 Q HN -0.081 nan 8.270 nan 0.000 0.439 75 D N 1.207 121.597 120.400 -0.016 0.000 2.662 75 D HA 0.066 4.686 4.640 -0.033 0.000 0.228 75 D C 0.113 176.408 176.300 -0.008 0.000 1.093 75 D CA 0.505 54.483 54.000 -0.037 0.000 1.075 75 D CB 0.271 41.047 40.800 -0.041 0.000 1.122 75 D HN 0.324 nan 8.370 nan 0.000 0.475 76 K N 0.023 120.425 120.400 0.004 0.000 2.244 76 K HA 0.238 4.538 4.320 -0.033 0.000 0.200 76 K C 0.507 177.131 176.600 0.040 0.000 1.052 76 K CA 0.276 56.579 56.287 0.028 0.000 0.980 76 K CB 0.778 33.305 32.500 0.046 0.000 0.838 76 K HN 0.131 nan 8.250 nan 0.000 0.481 77 A N 1.762 124.591 122.820 0.016 0.000 2.375 77 A HA 0.498 4.798 4.320 -0.033 0.000 0.291 77 A C -0.698 176.943 177.584 0.094 0.000 1.160 77 A CA -0.670 51.407 52.037 0.067 0.000 0.747 77 A CB 0.932 19.810 19.000 -0.203 0.000 1.170 77 A HN 0.001 nan 8.150 nan 0.000 0.458 78 V N 0.486 120.519 119.914 0.198 0.000 3.007 78 V HA 0.922 5.023 4.120 -0.033 0.000 0.311 78 V C -1.281 174.905 176.094 0.153 0.000 1.120 78 V CA -0.977 61.408 62.300 0.141 0.000 0.980 78 V CB 1.722 33.564 31.823 0.033 0.000 1.033 78 V HN 1.096 nan 8.190 nan 0.000 0.429 79 L N 2.907 124.232 121.223 0.170 0.000 2.362 79 L HA 0.871 5.191 4.340 -0.033 0.000 0.275 79 L C -0.418 176.439 176.870 -0.021 0.000 0.998 79 L CA -0.059 54.779 54.840 -0.004 0.000 0.820 79 L CB 1.651 43.615 42.059 -0.159 0.000 1.270 79 L HN 0.995 nan 8.230 nan 0.000 0.415 80 K N 3.124 123.473 120.400 -0.085 0.000 2.499 80 K HA 0.876 5.177 4.320 -0.033 0.000 0.277 80 K C -0.401 176.137 176.600 -0.104 0.000 1.025 80 K CA -0.705 55.550 56.287 -0.054 0.000 0.900 80 K CB 1.719 34.206 32.500 -0.023 0.000 1.494 80 K HN 0.930 nan 8.250 nan 0.000 0.442 81 G N -0.227 108.528 108.800 -0.075 0.000 2.681 81 G HA2 0.153 4.094 3.960 -0.033 0.000 0.220 81 G HA3 0.153 4.094 3.960 -0.033 0.000 0.220 81 G C 0.411 175.246 174.900 -0.110 0.000 1.353 81 G CA -0.001 45.057 45.100 -0.071 0.000 0.872 81 G HN 1.408 nan 8.290 nan 0.000 0.557 82 G N -1.089 107.674 108.800 -0.062 0.000 2.550 82 G HA2 0.024 3.964 3.960 -0.033 0.000 0.277 82 G HA3 0.024 3.964 3.960 -0.033 0.000 0.277 82 G C -0.566 174.332 174.900 -0.003 0.000 1.190 82 G CA 1.328 46.397 45.100 -0.052 0.000 0.971 82 G HN 1.582 nan 8.290 nan 0.000 0.559 83 P HA 0.253 nan 4.420 nan 0.000 0.249 83 P C 0.692 177.958 177.300 -0.057 0.000 1.229 83 P CA 0.396 63.486 63.100 -0.017 0.000 0.788 83 P CB -0.001 31.694 31.700 -0.009 0.000 1.072 84 L N 0.528 121.687 121.223 -0.107 0.000 2.350 84 L HA 0.334 4.654 4.340 -0.033 0.000 0.275 84 L C 0.179 177.060 176.870 0.019 0.000 1.099 84 L CA -0.472 54.316 54.840 -0.086 0.000 0.808 84 L CB 0.506 42.422 42.059 -0.237 0.000 1.149 84 L HN -0.251 nan 8.230 nan 0.000 0.442 85 D N 2.452 122.906 120.400 0.091 0.000 2.303 85 D HA 0.584 5.204 4.640 -0.033 0.000 0.236 85 D C 0.426 176.796 176.300 0.117 0.000 1.068 85 D CA 0.336 54.381 54.000 0.075 0.000 0.830 85 D CB 1.862 42.693 40.800 0.052 0.000 1.109 85 D HN 0.779 nan 8.370 nan 0.000 0.496 86 G N 1.721 110.561 108.800 0.067 0.000 2.631 86 G HA2 -0.105 3.835 3.960 -0.033 0.000 0.504 86 G HA3 -0.105 3.835 3.960 -0.033 0.000 0.504 86 G C -0.626 174.324 174.900 0.084 0.000 1.306 86 G CA -0.925 44.190 45.100 0.024 0.000 0.897 86 G HN 0.443 nan 8.290 nan 0.000 0.520 87 T N 0.743 115.275 114.554 -0.036 0.000 2.794 87 T HA 0.636 4.966 4.350 -0.033 0.000 0.280 87 T C -1.102 173.525 174.700 -0.121 0.000 0.987 87 T CA -0.009 62.085 62.100 -0.010 0.000 0.993 87 T CB 1.196 70.014 68.868 -0.083 0.000 0.939 87 T HN 0.495 nan 8.240 nan 0.000 0.449 88 Y N 1.560 121.789 120.300 -0.118 0.000 2.341 88 Y HA 0.490 5.020 4.550 -0.034 0.000 0.338 88 Y C 0.682 176.490 175.900 -0.152 0.000 0.965 88 Y CA -1.025 56.998 58.100 -0.129 0.000 1.108 88 Y CB 1.349 39.785 38.460 -0.040 0.000 1.180 88 Y HN 0.361 nan 8.280 nan 0.000 0.458 89 R N 2.445 122.739 120.500 -0.344 0.000 2.349 89 R HA 0.380 4.701 4.340 -0.033 0.000 0.299 89 R C -0.969 175.126 176.300 -0.342 0.000 1.027 89 R CA -1.122 54.729 56.100 -0.414 0.000 0.958 89 R CB 0.985 30.789 30.300 -0.826 0.000 1.047 89 R HN 0.591 nan 8.270 nan 0.000 0.468 90 L N 4.798 125.792 121.223 -0.382 0.000 2.462 90 L HA 0.051 4.372 4.340 -0.033 0.000 0.272 90 L C 0.539 177.306 176.870 -0.172 0.000 1.166 90 L CA 0.939 55.441 54.840 -0.563 0.000 0.880 90 L CB 0.530 42.114 42.059 -0.791 0.000 1.142 90 L HN 0.790 nan 8.230 nan 0.000 0.473 91 I N 2.367 122.939 120.570 0.004 0.000 3.565 91 I HA 0.172 4.323 4.170 -0.033 0.000 0.287 91 I C -0.307 175.918 176.117 0.179 0.000 1.193 91 I CA -0.025 61.386 61.300 0.184 0.000 1.402 91 I CB 0.377 38.547 38.000 0.284 0.000 1.284 91 I HN 0.861 nan 8.210 nan 0.000 0.454 92 Q N 0.649 120.531 119.800 0.137 0.000 2.482 92 Q HA 0.441 4.762 4.340 -0.033 0.000 0.286 92 Q C -1.142 174.968 176.000 0.184 0.000 1.007 92 Q CA -0.775 55.124 55.803 0.160 0.000 0.801 92 Q CB 1.693 30.471 28.738 0.067 0.000 1.455 92 Q HN 0.193 nan 8.270 nan 0.000 0.398 93 F N -1.223 118.823 119.950 0.159 0.000 2.611 93 F HA 0.918 5.429 4.527 -0.026 0.000 0.324 93 F C -0.785 174.986 175.800 -0.047 0.000 1.061 93 F CA -0.652 57.339 58.000 -0.014 0.000 0.954 93 F CB 1.948 40.915 39.000 -0.055 0.000 1.301 93 F HN 0.899 nan 8.300 nan 0.000 0.482 94 H N -0.832 118.304 119.070 0.110 0.000 2.967 94 H HA 0.567 5.107 4.556 -0.027 0.000 0.318 94 H C -2.403 172.733 175.328 -0.320 0.000 1.375 94 H CA -1.091 54.871 56.048 -0.142 0.000 1.132 94 H CB 1.486 31.175 29.762 -0.120 0.000 1.848 94 H HN 0.665 nan 8.280 nan 0.000 0.524 95 F N 0.221 120.116 119.950 -0.091 0.000 2.593 95 F HA 0.483 4.986 4.527 -0.039 0.000 0.320 95 F C 0.195 175.988 175.800 -0.011 0.000 1.060 95 F CA -0.650 57.377 58.000 0.045 0.000 0.940 95 F CB 1.877 40.986 39.000 0.182 0.000 1.268 95 F HN 0.426 nan 8.300 nan 0.000 0.475 96 H N 0.162 119.543 119.070 0.519 0.000 2.538 96 H HA 0.417 4.956 4.556 -0.028 0.000 0.353 96 H C -1.416 174.235 175.328 0.539 0.000 1.109 96 H CA -0.909 55.347 56.048 0.346 0.000 1.192 96 H CB 2.209 32.127 29.762 0.260 0.000 1.555 96 H HN 0.826 nan 8.280 nan 0.000 0.518 97 W N 1.114 122.668 121.300 0.424 0.000 3.025 97 W HA 0.651 5.280 4.660 -0.051 0.000 0.343 97 W C -1.039 175.701 176.519 0.368 0.000 1.246 97 W CA -1.345 56.214 57.345 0.357 0.000 1.178 97 W CB 0.555 30.250 29.460 0.393 0.000 1.463 97 W HN 0.722 nan 8.180 nan 0.000 0.578 98 G N -0.123 108.992 108.800 0.525 0.000 2.537 98 G HA2 0.432 4.372 3.960 -0.033 0.000 0.323 98 G HA3 0.432 4.372 3.960 -0.033 0.000 0.323 98 G C 0.297 175.439 174.900 0.404 0.000 1.207 98 G CA -0.429 44.918 45.100 0.412 0.000 0.976 98 G HN 0.946 nan 8.290 nan 0.000 0.487 99 S N -1.071 114.817 115.700 0.313 0.000 2.461 99 S HA 0.199 4.650 4.470 -0.033 0.000 0.228 99 S C 0.764 175.476 174.600 0.186 0.000 1.005 99 S CA 0.325 58.668 58.200 0.239 0.000 0.942 99 S CB -0.316 63.002 63.200 0.196 0.000 0.776 99 S HN 0.330 nan 8.310 nan 0.000 0.514 100 L N 0.308 121.634 121.223 0.173 0.000 2.303 100 L HA 0.491 4.811 4.340 -0.033 0.000 0.256 100 L C 0.045 176.975 176.870 0.100 0.000 1.034 100 L CA -0.910 53.999 54.840 0.116 0.000 0.832 100 L CB 1.241 43.355 42.059 0.092 0.000 1.403 100 L HN -0.209 nan 8.230 nan 0.000 0.419 101 D N 0.707 121.145 120.400 0.062 0.000 2.269 101 D HA -0.054 4.566 4.640 -0.033 0.000 0.208 101 D C 1.597 177.910 176.300 0.022 0.000 0.963 101 D CA 1.156 55.183 54.000 0.045 0.000 0.864 101 D CB 0.097 40.911 40.800 0.024 0.000 0.936 101 D HN 0.786 nan 8.370 nan 0.000 0.505 102 G N 0.149 108.953 108.800 0.007 0.000 3.088 102 G HA2 0.039 3.979 3.960 -0.033 0.000 0.212 102 G HA3 0.039 3.979 3.960 -0.033 0.000 0.212 102 G C 0.444 175.300 174.900 -0.073 0.000 1.173 102 G CA -0.134 44.943 45.100 -0.038 0.000 0.779 102 G HN 0.312 nan 8.290 nan 0.000 0.540 103 Q N -3.125 116.640 119.800 -0.059 0.000 2.565 103 Q HA 0.658 4.978 4.340 -0.033 0.000 0.294 103 Q C 0.214 176.101 176.000 -0.187 0.000 1.005 103 Q CA -0.575 55.104 55.803 -0.206 0.000 0.771 103 Q CB 1.652 30.299 28.738 -0.150 0.000 1.486 103 Q HN 0.356 nan 8.270 nan 0.000 0.422 104 G N 0.425 108.884 108.800 -0.567 0.000 3.006 104 G HA2 -0.185 3.756 3.960 -0.033 0.000 0.195 104 G HA3 -0.185 3.756 3.960 -0.033 0.000 0.195 104 G C 0.098 174.866 174.900 -0.220 0.000 1.034 104 G CA 0.073 44.999 45.100 -0.289 0.000 0.807 104 G HN 1.093 nan 8.290 nan 0.000 0.469 105 S N 0.449 116.061 115.700 -0.148 0.000 2.603 105 S HA 0.643 5.093 4.470 -0.033 0.000 0.268 105 S C 0.816 175.407 174.600 -0.015 0.000 1.317 105 S CA 0.564 58.838 58.200 0.123 0.000 1.012 105 S CB 2.107 65.544 63.200 0.396 0.000 0.926 105 S HN 0.377 nan 8.310 nan 0.000 0.539 106 E N 0.515 120.801 120.200 0.143 0.000 2.110 106 E HA 0.048 4.379 4.350 -0.033 0.000 0.193 106 E C -0.150 176.432 176.600 -0.030 0.000 0.950 106 E CA 0.393 56.831 56.400 0.063 0.000 0.840 106 E CB -0.196 29.500 29.700 -0.006 0.000 0.809 106 E HN 0.771 nan 8.360 nan 0.000 0.465 107 H N 0.869 120.035 119.070 0.160 0.000 2.629 107 H HA 0.129 4.666 4.556 -0.033 0.000 0.357 107 H C 0.070 175.555 175.328 0.262 0.000 1.121 107 H CA 0.436 56.589 56.048 0.176 0.000 1.406 107 H CB 0.912 30.807 29.762 0.221 0.000 1.456 107 H HN 0.033 nan 8.280 nan 0.000 0.579 108 T N -0.783 113.890 114.554 0.198 0.000 2.924 108 T HA 0.621 4.952 4.350 -0.033 0.000 0.291 108 T C -0.815 173.856 174.700 -0.049 0.000 1.045 108 T CA -1.017 61.096 62.100 0.023 0.000 1.015 108 T CB 1.303 70.135 68.868 -0.061 0.000 1.103 108 T HN 0.276 nan 8.240 nan 0.000 0.496 109 V N 2.336 122.167 119.914 -0.138 0.000 2.380 109 V HA 0.339 4.439 4.120 -0.033 0.000 0.286 109 V C -0.594 175.418 176.094 -0.136 0.000 1.015 109 V CA -0.789 61.408 62.300 -0.172 0.000 0.834 109 V CB 0.754 32.508 31.823 -0.116 0.000 1.009 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.901 125.224 120.400 -0.129 0.000 2.697 110 D HA -0.187 4.434 4.640 -0.033 0.000 0.235 110 D C 1.060 177.313 176.300 -0.078 0.000 1.167 110 D CA 0.956 54.913 54.000 -0.073 0.000 0.656 110 D CB -0.435 40.352 40.800 -0.022 0.000 1.025 110 D HN 0.859 nan 8.370 nan 0.000 0.419 111 K N -2.791 117.554 120.400 -0.092 0.000 3.529 111 K HA -0.272 4.028 4.320 -0.033 0.000 0.313 111 K C 0.584 177.106 176.600 -0.129 0.000 1.316 111 K CA 1.329 57.561 56.287 -0.092 0.000 0.988 111 K CB -1.158 31.302 32.500 -0.067 0.000 1.252 111 K HN 0.577 nan 8.250 nan 0.000 0.438 112 K N 2.382 122.679 120.400 -0.172 0.000 2.258 112 K HA 0.170 4.471 4.320 -0.033 0.000 0.284 112 K C -0.419 175.990 176.600 -0.319 0.000 1.051 112 K CA -0.226 55.901 56.287 -0.267 0.000 0.923 112 K CB 0.657 32.947 32.500 -0.350 0.000 1.046 112 K HN -0.039 nan 8.250 nan 0.000 0.474 113 K N 3.484 123.694 120.400 -0.317 0.000 2.172 113 K HA 0.183 4.483 4.320 -0.033 0.000 0.276 113 K C -0.831 175.554 176.600 -0.359 0.000 1.013 113 K CA -0.534 55.582 56.287 -0.284 0.000 0.913 113 K CB 0.821 33.156 32.500 -0.275 0.000 1.055 113 K HN 0.403 nan 8.250 nan 0.000 0.461 114 Y N -0.268 119.942 120.300 -0.150 0.000 2.545 114 Y HA 0.238 4.768 4.550 -0.033 0.000 0.324 114 Y C 1.316 177.215 175.900 -0.002 0.000 1.220 114 Y CA -0.365 57.700 58.100 -0.058 0.000 1.290 114 Y CB 1.257 39.724 38.460 0.012 0.000 1.355 114 Y HN 0.721 nan 8.280 nan 0.000 0.516 115 A N 0.688 123.653 122.820 0.241 0.000 2.014 115 A HA 0.433 4.733 4.320 -0.033 0.000 0.218 115 A C 0.699 178.433 177.584 0.250 0.000 1.163 115 A CA 1.447 53.587 52.037 0.171 0.000 0.652 115 A CB -0.462 18.617 19.000 0.132 0.000 0.808 115 A HN 0.714 nan 8.150 nan 0.000 0.449 116 A N -1.459 121.557 122.820 0.327 0.000 2.599 116 A HA 0.657 4.958 4.320 -0.033 0.000 0.290 116 A C -1.074 176.769 177.584 0.432 0.000 1.101 116 A CA -0.357 51.939 52.037 0.431 0.000 0.674 116 A CB 0.762 20.070 19.000 0.513 0.000 1.277 116 A HN 0.184 nan 8.150 nan 0.000 0.419 117 E N 0.322 120.783 120.200 0.435 0.000 2.241 117 E HA 0.496 4.827 4.350 -0.033 0.000 0.263 117 E C -1.841 174.842 176.600 0.139 0.000 0.882 117 E CA -0.690 55.865 56.400 0.258 0.000 0.769 117 E CB 1.591 31.410 29.700 0.198 0.000 1.185 117 E HN 0.647 nan 8.360 nan 0.000 0.415 118 L N 5.145 126.379 121.223 0.018 0.000 2.290 118 L HA 0.306 4.627 4.340 -0.033 0.000 0.284 118 L C -1.251 175.526 176.870 -0.155 0.000 1.078 118 L CA 0.074 54.736 54.840 -0.297 0.000 0.815 118 L CB 0.484 42.368 42.059 -0.293 0.000 1.162 118 L HN 0.610 nan 8.230 nan 0.000 0.435 119 H N 5.831 124.774 119.070 -0.211 0.000 2.581 119 H HA 0.410 4.946 4.556 -0.034 0.000 0.308 119 H C -0.864 174.356 175.328 -0.180 0.000 1.040 119 H CA -0.873 55.086 56.048 -0.147 0.000 1.231 119 H CB 0.942 30.620 29.762 -0.140 0.000 1.396 119 H HN 0.490 nan 8.280 nan 0.000 0.467 120 L N 4.706 126.000 121.223 0.118 0.000 2.268 120 L HA 0.210 4.530 4.340 -0.033 0.000 0.289 120 L C -0.325 176.715 176.870 0.284 0.000 1.064 120 L CA -0.638 54.321 54.840 0.199 0.000 0.824 120 L CB 0.839 43.065 42.059 0.279 0.000 1.202 120 L HN 0.377 nan 8.230 nan 0.000 0.433 121 V N 2.996 123.035 119.914 0.208 0.000 2.385 121 V HA 0.262 4.362 4.120 -0.033 0.000 0.269 121 V C -0.349 175.888 176.094 0.239 0.000 1.043 121 V CA -0.549 61.904 62.300 0.255 0.000 0.906 121 V CB 0.315 32.300 31.823 0.271 0.000 0.995 121 V HN 0.584 nan 8.190 nan 0.000 0.467 122 H N 4.050 123.214 119.070 0.156 0.000 2.538 122 H HA 0.599 5.136 4.556 -0.032 0.000 0.353 122 H C -0.524 175.020 175.328 0.360 0.000 1.109 122 H CA -0.743 55.415 56.048 0.185 0.000 1.192 122 H CB 1.403 31.232 29.762 0.112 0.000 1.555 122 H HN 0.786 nan 8.280 nan 0.000 0.518 123 W N 1.691 123.202 121.300 0.351 0.000 2.689 123 W HA 0.416 5.056 4.660 -0.033 0.000 0.340 123 W C -0.600 175.911 176.519 -0.013 0.000 1.060 123 W CA -0.942 56.535 57.345 0.220 0.000 1.218 123 W CB 0.916 30.496 29.460 0.201 0.000 1.410 123 W HN 0.450 nan 8.180 nan 0.000 0.528 124 N N 3.295 121.943 118.700 -0.086 0.000 2.416 124 N HA -0.003 4.718 4.740 -0.033 0.000 0.265 124 N C 0.686 176.090 175.510 -0.175 0.000 1.195 124 N CA 0.492 53.145 53.050 -0.662 0.000 0.943 124 N CB 0.753 38.921 38.487 -0.532 0.000 1.115 124 N HN 0.543 nan 8.380 nan 0.000 0.481 128 Y N 1.018 121.362 120.300 0.073 0.000 2.482 128 Y HA 0.328 4.859 4.550 -0.033 0.000 0.270 128 Y C 1.745 177.689 175.900 0.073 0.000 1.152 128 Y CA 0.937 59.072 58.100 0.058 0.000 1.292 128 Y CB 1.050 39.523 38.460 0.021 0.000 1.070 128 Y HN 0.475 nan 8.280 nan 0.000 0.528 129 G N 0.447 109.425 108.800 0.297 0.000 2.417 129 G HA2 -0.326 3.614 3.960 -0.033 0.000 0.233 129 G HA3 -0.326 3.614 3.960 -0.033 0.000 0.233 129 G C -0.089 174.832 174.900 0.035 0.000 1.103 129 G CA 0.549 45.777 45.100 0.213 0.000 0.647 129 G HN 0.524 nan 8.290 nan 0.000 0.512 130 D N -2.052 118.188 120.400 -0.266 0.000 2.615 130 D HA 0.577 5.198 4.640 -0.033 0.000 0.267 130 D C 0.583 176.341 176.300 -0.904 0.000 1.236 130 D CA -0.359 53.184 54.000 -0.762 0.000 0.839 130 D CB 0.051 40.648 40.800 -0.339 0.000 1.380 130 D HN 0.241 nan 8.370 nan 0.000 0.433 131 F N 0.874 120.088 119.950 -1.227 0.000 2.134 131 F HA 0.080 4.590 4.527 -0.028 0.000 0.299 131 F C 2.159 177.738 175.800 -0.367 0.000 1.097 131 F CA 2.330 59.823 58.000 -0.845 0.000 1.264 131 F CB -0.403 38.200 39.000 -0.663 0.000 1.001 131 F HN 0.510 nan 8.300 nan 0.000 0.479 132 G N 0.429 109.116 108.800 -0.189 0.000 2.432 132 G HA2 -0.222 3.718 3.960 -0.033 0.000 0.219 132 G HA3 -0.222 3.718 3.960 -0.033 0.000 0.219 132 G C 1.730 176.491 174.900 -0.232 0.000 1.135 132 G CA 0.704 45.710 45.100 -0.157 0.000 0.767 132 G HN 0.214 nan 8.290 nan 0.000 0.550 133 K N 0.741 121.006 120.400 -0.225 0.000 2.116 133 K HA 0.203 4.503 4.320 -0.033 0.000 0.203 133 K C 2.915 179.332 176.600 -0.305 0.000 1.052 133 K CA 0.895 57.062 56.287 -0.200 0.000 0.952 133 K CB -0.713 31.728 32.500 -0.097 0.000 0.729 133 K HN 0.221 nan 8.250 nan 0.000 0.446 134 A N 1.884 124.535 122.820 -0.281 0.000 1.903 134 A HA -0.189 4.111 4.320 -0.033 0.000 0.219 134 A C 2.344 179.699 177.584 -0.381 0.000 1.191 134 A CA 2.547 54.421 52.037 -0.273 0.000 0.638 134 A CB -1.083 17.873 19.000 -0.073 0.000 0.823 134 A HN 0.172 nan 8.150 nan 0.000 0.451 135 V N -2.740 116.893 119.914 -0.469 0.000 2.913 135 V HA -0.200 3.901 4.120 -0.033 0.000 0.260 135 V C 1.725 177.660 176.094 -0.265 0.000 1.098 135 V CA 2.029 64.095 62.300 -0.391 0.000 1.121 135 V CB -1.132 30.420 31.823 -0.452 0.000 0.714 135 V HN 0.627 nan 8.190 nan 0.000 0.487 136 Q N 0.164 119.796 119.800 -0.281 0.000 2.444 136 Q HA 0.165 4.486 4.340 -0.033 0.000 0.206 136 Q C 0.129 175.977 176.000 -0.253 0.000 0.948 136 Q CA 0.279 55.946 55.803 -0.228 0.000 0.946 136 Q CB 0.173 28.791 28.738 -0.199 0.000 1.027 136 Q HN 0.666 nan 8.270 nan 0.000 0.513 137 Q N -0.224 119.384 119.800 -0.320 0.000 2.365 137 Q HA 0.214 4.535 4.340 -0.033 0.000 0.269 137 Q C -2.007 173.902 176.000 -0.152 0.000 1.061 137 Q CA -2.168 53.442 55.803 -0.321 0.000 0.816 137 Q CB 1.493 29.800 28.738 -0.718 0.000 1.325 137 Q HN -0.097 nan 8.270 nan 0.000 0.446 138 P HA -0.121 nan 4.420 nan 0.000 0.222 138 P C 0.180 177.497 177.300 0.028 0.000 1.147 138 P CA 1.287 64.381 63.100 -0.010 0.000 0.790 138 P CB 0.354 32.062 31.700 0.015 0.000 0.780 139 D N -1.642 118.803 120.400 0.074 0.000 2.593 139 D HA 0.151 4.771 4.640 -0.033 0.000 0.241 139 D C 1.541 178.000 176.300 0.266 0.000 1.257 139 D CA -0.423 53.676 54.000 0.164 0.000 0.828 139 D CB -0.872 40.048 40.800 0.200 0.000 1.049 139 D HN 0.026 nan 8.370 nan 0.000 0.490 140 G N 0.245 109.128 108.800 0.138 0.000 2.408 140 G HA2 0.138 4.079 3.960 -0.033 0.000 0.215 140 G HA3 0.138 4.079 3.960 -0.033 0.000 0.215 140 G C 0.643 175.686 174.900 0.238 0.000 1.156 140 G CA 0.228 45.407 45.100 0.131 0.000 0.793 140 G HN 0.264 nan 8.290 nan 0.000 0.535 141 L N -0.079 121.263 121.223 0.199 0.000 2.341 141 L HA 0.746 5.066 4.340 -0.033 0.000 0.267 141 L C -0.649 176.274 176.870 0.088 0.000 1.009 141 L CA -1.121 53.851 54.840 0.219 0.000 0.819 141 L CB 2.413 44.499 42.059 0.045 0.000 1.323 141 L HN 0.053 nan 8.230 nan 0.000 0.425 142 A N 2.022 124.829 122.820 -0.023 0.000 2.357 142 A HA 0.717 5.018 4.320 -0.033 0.000 0.295 142 A C -1.006 176.356 177.584 -0.369 0.000 1.121 142 A CA -0.434 51.355 52.037 -0.414 0.000 0.742 142 A CB 1.429 19.927 19.000 -0.835 0.000 1.181 142 A HN 0.338 nan 8.150 nan 0.000 0.454 143 V N 2.999 122.558 119.914 -0.592 0.000 2.435 143 V HA 0.413 4.513 4.120 -0.033 0.000 0.290 143 V C -0.373 175.501 176.094 -0.367 0.000 1.030 143 V CA -0.641 61.349 62.300 -0.516 0.000 0.881 143 V CB 1.445 32.668 31.823 -0.999 0.000 0.983 143 V HN 0.792 nan 8.190 nan 0.000 0.445 144 L N 4.612 125.739 121.223 -0.161 0.000 2.260 144 L HA 0.752 5.072 4.340 -0.033 0.000 0.289 144 L C 0.585 177.507 176.870 0.088 0.000 1.057 144 L CA 0.392 55.188 54.840 -0.074 0.000 0.811 144 L CB 0.739 42.741 42.059 -0.094 0.000 1.184 144 L HN 0.763 nan 8.230 nan 0.000 0.429 145 G N 6.217 115.109 108.800 0.153 0.000 2.372 145 G HA2 0.641 4.581 3.960 -0.033 0.000 0.323 145 G HA3 0.641 4.581 3.960 -0.033 0.000 0.323 145 G C -0.938 173.908 174.900 -0.091 0.000 1.152 145 G CA -0.389 44.830 45.100 0.198 0.000 0.906 145 G HN 0.565 nan 8.290 nan 0.000 0.460 146 I N 1.658 122.154 120.570 -0.124 0.000 2.466 146 I HA 0.306 4.456 4.170 -0.033 0.000 0.289 146 I C -0.854 175.158 176.117 -0.174 0.000 1.026 146 I CA -0.670 60.534 61.300 -0.161 0.000 1.078 146 I CB 2.088 40.062 38.000 -0.043 0.000 1.249 146 I HN 0.240 nan 8.210 nan 0.000 0.429 147 F N 6.069 125.992 119.950 -0.046 0.000 2.399 147 F HA 0.375 4.882 4.527 -0.033 0.000 0.342 147 F C -0.065 175.672 175.800 -0.105 0.000 1.106 147 F CA -0.346 57.543 58.000 -0.186 0.000 1.196 147 F CB 0.714 39.259 39.000 -0.758 0.000 1.163 147 F HN 0.144 nan 8.300 nan 0.000 0.547 148 L N 3.811 125.177 121.223 0.239 0.000 2.313 148 L HA 0.419 4.739 4.340 -0.033 0.000 0.283 148 L C -0.230 176.792 176.870 0.253 0.000 1.013 148 L CA -0.690 54.276 54.840 0.210 0.000 0.816 148 L CB 1.533 43.730 42.059 0.231 0.000 1.236 148 L HN 0.571 nan 8.230 nan 0.000 0.419 149 K N 1.905 122.438 120.400 0.222 0.000 2.185 149 K HA 0.812 5.113 4.320 -0.033 0.000 0.240 149 K C -1.012 175.653 176.600 0.108 0.000 0.983 149 K CA -0.939 55.480 56.287 0.221 0.000 0.873 149 K CB 1.765 34.418 32.500 0.255 0.000 1.118 149 K HN 0.156 nan 8.250 nan 0.000 0.441 150 V N 1.422 121.379 119.914 0.072 0.000 2.407 150 V HA 0.502 4.603 4.120 -0.033 0.000 0.278 150 V C 0.438 176.547 176.094 0.025 0.000 1.037 150 V CA 0.473 62.788 62.300 0.025 0.000 0.900 150 V CB 0.495 32.323 31.823 0.007 0.000 0.983 150 V HN 1.110 nan 8.190 nan 0.000 0.459 151 G N 3.497 112.306 108.800 0.015 0.000 3.331 151 G HA2 0.214 4.155 3.960 -0.033 0.000 0.153 151 G HA3 0.214 4.155 3.960 -0.033 0.000 0.153 151 G C -0.173 174.730 174.900 0.004 0.000 1.216 151 G CA -0.051 45.057 45.100 0.013 0.000 1.426 151 G HN 0.554 nan 8.290 nan 0.000 0.705 152 S N 0.863 116.569 115.700 0.009 0.000 2.592 152 S HA 0.603 5.053 4.470 -0.033 0.000 0.271 152 S C 0.602 175.204 174.600 0.003 0.000 1.326 152 S CA 0.186 58.389 58.200 0.006 0.000 1.024 152 S CB 1.347 64.554 63.200 0.011 0.000 0.921 152 S HN 1.158 nan 8.310 nan 0.000 0.527 153 A N 1.675 124.495 122.820 0.000 0.000 2.462 153 A HA 0.370 4.670 4.320 -0.033 0.000 0.243 153 A C 0.163 177.757 177.584 0.017 0.000 1.076 153 A CA -0.109 51.928 52.037 -0.000 0.000 0.773 153 A CB -0.044 18.956 19.000 -0.000 0.000 1.010 153 A HN 0.594 nan 8.150 nan 0.000 0.493 154 K N 3.170 123.586 120.400 0.026 0.000 2.292 154 K HA 0.460 4.760 4.320 -0.033 0.000 0.270 154 K C -2.259 174.382 176.600 0.067 0.000 1.062 154 K CA -2.045 54.273 56.287 0.052 0.000 0.916 154 K CB 1.171 33.714 32.500 0.071 0.000 1.166 154 K HN 0.302 nan 8.250 nan 0.000 0.458 155 P HA -0.054 nan 4.420 nan 0.000 0.217 155 P C 0.880 178.243 177.300 0.106 0.000 1.150 155 P CA 0.886 64.027 63.100 0.068 0.000 0.832 155 P CB 0.328 32.057 31.700 0.047 0.000 0.787 156 G N -0.307 108.563 108.800 0.117 0.000 2.484 156 G HA2 -0.187 3.753 3.960 -0.033 0.000 0.218 156 G HA3 -0.187 3.753 3.960 -0.033 0.000 0.218 156 G C 1.340 176.446 174.900 0.344 0.000 1.130 156 G CA 0.150 45.348 45.100 0.164 0.000 0.784 156 G HN 0.214 nan 8.290 nan 0.000 0.543 157 L N 0.254 121.656 121.223 0.299 0.000 2.291 157 L HA 0.128 4.448 4.340 -0.033 0.000 0.214 157 L C 2.630 179.657 176.870 0.261 0.000 1.120 157 L CA 1.466 56.505 54.840 0.331 0.000 0.799 157 L CB -0.357 41.836 42.059 0.223 0.000 0.925 157 L HN 0.218 nan 8.230 nan 0.000 0.446 158 Q N 0.226 120.143 119.800 0.196 0.000 2.112 158 Q HA -0.276 4.045 4.340 -0.033 0.000 0.206 158 Q C 2.178 178.279 176.000 0.169 0.000 0.987 158 Q CA 2.067 57.955 55.803 0.142 0.000 0.858 158 Q CB -0.127 28.669 28.738 0.095 0.000 0.905 158 Q HN 0.477 nan 8.270 nan 0.000 0.420 159 K N -1.138 119.420 120.400 0.264 0.000 2.147 159 K HA -0.109 4.192 4.320 -0.033 0.000 0.205 159 K C 1.918 178.694 176.600 0.293 0.000 1.049 159 K CA 1.258 57.719 56.287 0.291 0.000 0.936 159 K CB -0.049 32.689 32.500 0.397 0.000 0.722 159 K HN 0.076 nan 8.250 nan 0.000 0.446 160 V N 0.901 120.957 119.914 0.237 0.000 2.295 160 V HA -0.231 3.869 4.120 -0.033 0.000 0.246 160 V C 2.271 178.301 176.094 -0.107 0.000 1.049 160 V CA 1.918 64.223 62.300 0.009 0.000 1.024 160 V CB -0.434 31.426 31.823 0.061 0.000 0.648 160 V HN 0.304 nan 8.190 nan 0.000 0.447 161 V N -0.404 119.507 119.914 -0.005 0.000 2.407 161 V HA -0.229 3.871 4.120 -0.033 0.000 0.248 161 V C 2.073 178.121 176.094 -0.077 0.000 1.055 161 V CA 2.492 64.762 62.300 -0.051 0.000 1.049 161 V CB -0.792 31.029 31.823 -0.003 0.000 0.662 161 V HN 0.512 nan 8.190 nan 0.000 0.455 162 D N 0.937 121.324 120.400 -0.021 0.000 2.178 162 D HA -0.106 4.515 4.640 -0.033 0.000 0.201 162 D C 2.123 178.399 176.300 -0.041 0.000 0.980 162 D CA 2.001 55.993 54.000 -0.014 0.000 0.842 162 D CB -0.152 40.667 40.800 0.032 0.000 0.948 162 D HN 0.679 nan 8.370 nan 0.000 0.472 163 V N -1.554 118.321 119.914 -0.065 0.000 3.541 163 V HA 0.078 4.178 4.120 -0.033 0.000 0.267 163 V C 2.148 178.120 176.094 -0.203 0.000 1.213 163 V CA 0.318 62.557 62.300 -0.102 0.000 1.149 163 V CB -0.687 31.093 31.823 -0.071 0.000 0.822 163 V HN 0.049 nan 8.190 nan 0.000 0.462 164 L N 0.021 121.076 121.223 -0.280 0.000 2.127 164 L HA -0.135 4.186 4.340 -0.033 0.000 0.211 164 L C 2.535 179.278 176.870 -0.212 0.000 1.089 164 L CA 1.878 56.506 54.840 -0.353 0.000 0.757 164 L CB -0.837 40.967 42.059 -0.425 0.000 0.899 164 L HN 0.304 nan 8.230 nan 0.000 0.434 165 D N -0.116 120.198 120.400 -0.144 0.000 2.172 165 D HA -0.201 4.419 4.640 -0.033 0.000 0.196 165 D C 2.304 178.554 176.300 -0.084 0.000 0.999 165 D CA 1.897 55.841 54.000 -0.094 0.000 0.856 165 D CB -0.006 40.754 40.800 -0.066 0.000 0.934 165 D HN 0.377 nan 8.370 nan 0.000 0.453 166 S N -0.075 115.571 115.700 -0.091 0.000 2.562 166 S HA -0.040 4.411 4.470 -0.033 0.000 0.221 166 S C 1.358 175.909 174.600 -0.083 0.000 0.975 166 S CA -0.106 58.051 58.200 -0.073 0.000 0.918 166 S CB -0.404 62.762 63.200 -0.057 0.000 0.772 166 S HN 0.423 nan 8.310 nan 0.000 0.531 167 I N -2.730 117.771 120.570 -0.115 0.000 3.083 167 I HA 0.532 4.682 4.170 -0.033 0.000 0.336 167 I C 0.908 176.971 176.117 -0.091 0.000 1.497 167 I CA -0.764 60.474 61.300 -0.105 0.000 0.936 167 I CB 0.473 38.392 38.000 -0.136 0.000 1.671 167 I HN -0.092 nan 8.210 nan 0.000 0.535 168 K N 1.438 121.793 120.400 -0.075 0.000 2.103 168 K HA -0.049 4.251 4.320 -0.033 0.000 0.207 168 K C 0.794 177.374 176.600 -0.034 0.000 1.048 168 K CA 1.929 58.181 56.287 -0.058 0.000 0.930 168 K CB 0.104 32.577 32.500 -0.046 0.000 0.716 168 K HN 0.740 nan 8.250 nan 0.000 0.444 169 T N -1.812 112.726 114.554 -0.027 0.000 2.942 169 T HA 0.246 4.577 4.350 -0.033 0.000 0.289 169 T C -0.650 174.042 174.700 -0.014 0.000 1.044 169 T CA -1.120 60.971 62.100 -0.015 0.000 1.023 169 T CB 1.856 70.715 68.868 -0.014 0.000 1.123 169 T HN 0.053 nan 8.240 nan 0.000 0.512 170 K N 0.052 120.445 120.400 -0.012 0.000 2.451 170 K HA 0.356 4.657 4.320 -0.033 0.000 0.280 170 K C 1.322 177.907 176.600 -0.024 0.000 1.020 170 K CA 1.031 57.304 56.287 -0.023 0.000 1.008 170 K CB -0.614 31.857 32.500 -0.048 0.000 0.917 170 K HN 1.121 nan 8.250 nan 0.000 0.478 171 G N 2.992 111.780 108.800 -0.021 0.000 2.232 171 G HA2 -0.191 3.749 3.960 -0.033 0.000 0.226 171 G HA3 -0.191 3.749 3.960 -0.033 0.000 0.226 171 G C -0.347 174.541 174.900 -0.020 0.000 0.996 171 G CA -0.226 44.863 45.100 -0.019 0.000 0.626 171 G HN 0.554 nan 8.290 nan 0.000 0.509 172 K N 1.303 121.689 120.400 -0.023 0.000 2.237 172 K HA 0.640 4.941 4.320 -0.033 0.000 0.270 172 K C 0.400 176.978 176.600 -0.037 0.000 1.015 172 K CA 0.562 56.831 56.287 -0.030 0.000 0.949 172 K CB 1.526 34.004 32.500 -0.037 0.000 0.976 172 K HN 0.940 nan 8.250 nan 0.000 0.472 173 S N -0.722 114.955 115.700 -0.040 0.000 2.541 173 S HA 0.812 5.263 4.470 -0.033 0.000 0.271 173 S C -1.344 173.231 174.600 -0.042 0.000 1.133 173 S CA -0.897 57.276 58.200 -0.046 0.000 0.876 173 S CB 2.046 65.225 63.200 -0.036 0.000 1.105 173 S HN 0.655 nan 8.310 nan 0.000 0.470 174 A N 1.533 124.326 122.820 -0.045 0.000 2.498 174 A HA 0.733 5.034 4.320 -0.033 0.000 0.298 174 A C -1.153 176.445 177.584 0.023 0.000 1.075 174 A CA -0.857 51.171 52.037 -0.015 0.000 0.714 174 A CB 0.957 19.945 19.000 -0.022 0.000 1.299 174 A HN 0.835 nan 8.150 nan 0.000 0.407 175 D N 0.354 120.778 120.400 0.039 0.000 2.455 175 D HA 0.276 4.896 4.640 -0.033 0.000 0.241 175 D C -1.213 175.175 176.300 0.147 0.000 1.138 175 D CA 1.343 55.376 54.000 0.054 0.000 0.877 175 D CB 0.677 41.489 40.800 0.021 0.000 1.187 175 D HN 0.337 nan 8.370 nan 0.000 0.451 176 F N 1.774 121.676 119.950 -0.080 0.000 2.872 176 F HA 0.076 4.590 4.527 -0.022 0.000 0.363 176 F C -0.252 175.506 175.800 -0.071 0.000 1.357 176 F CA -0.534 57.416 58.000 -0.084 0.000 1.174 176 F CB 0.505 39.422 39.000 -0.138 0.000 1.860 176 F HN 0.089 nan 8.300 nan 0.000 0.615 177 T N -1.261 113.149 114.554 -0.241 0.000 2.934 177 T HA 0.375 4.706 4.350 -0.033 0.000 0.283 177 T C 0.401 174.976 174.700 -0.208 0.000 1.005 177 T CA -0.344 61.648 62.100 -0.179 0.000 1.041 177 T CB 1.400 70.215 68.868 -0.088 0.000 1.042 177 T HN 0.471 nan 8.240 nan 0.000 0.505 178 N N -1.193 117.442 118.700 -0.108 0.000 2.741 178 N HA -0.181 4.539 4.740 -0.033 0.000 0.250 178 N C -0.981 174.499 175.510 -0.050 0.000 1.115 178 N CA 0.468 53.479 53.050 -0.064 0.000 0.724 178 N CB -1.697 36.753 38.487 -0.062 0.000 1.090 178 N HN 0.650 nan 8.380 nan 0.000 0.558 179 F N 1.385 121.218 119.950 -0.195 0.000 2.394 179 F HA 0.376 4.889 4.527 -0.024 0.000 0.340 179 F C 0.235 176.119 175.800 0.140 0.000 1.105 179 F CA -0.857 57.106 58.000 -0.062 0.000 1.124 179 F CB 0.864 39.818 39.000 -0.075 0.000 1.145 179 F HN -0.045 nan 8.300 nan 0.000 0.505 180 D N 7.920 127.899 120.400 -0.702 0.000 2.414 180 D HA 0.320 4.941 4.640 -0.033 0.000 0.232 180 D C -1.941 174.079 176.300 -0.466 0.000 1.070 180 D CA -2.493 51.287 54.000 -0.366 0.000 0.839 180 D CB 1.767 42.413 40.800 -0.256 0.000 1.079 180 D HN 0.260 nan 8.370 nan 0.000 0.521 181 P HA 0.007 nan 4.420 nan 0.000 0.237 181 P C 0.982 178.345 177.300 0.105 0.000 1.178 181 P CA 0.229 63.383 63.100 0.091 0.000 0.766 181 P CB 0.479 32.207 31.700 0.046 0.000 0.876 182 R N -0.041 120.513 120.500 0.091 0.000 2.148 182 R HA 0.002 4.322 4.340 -0.033 0.000 0.227 182 R C 2.425 178.740 176.300 0.026 0.000 1.103 182 R CA 1.281 57.433 56.100 0.087 0.000 0.983 182 R CB -0.980 29.357 30.300 0.061 0.000 0.874 182 R HN 0.212 nan 8.270 nan 0.000 0.451 183 G N 0.244 109.027 108.800 -0.028 0.000 2.776 183 G HA2 -0.101 3.839 3.960 -0.033 0.000 0.209 183 G HA3 -0.101 3.839 3.960 -0.033 0.000 0.209 183 G C 1.105 176.042 174.900 0.061 0.000 1.145 183 G CA 0.188 45.287 45.100 -0.002 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.190 121.077 121.223 0.073 0.000 2.693 184 L HA 0.380 4.700 4.340 -0.033 0.000 0.235 184 L C 0.558 177.461 176.870 0.054 0.000 1.127 184 L CA -0.198 54.693 54.840 0.085 0.000 0.914 184 L CB 0.125 42.210 42.059 0.044 0.000 1.193 184 L HN 0.060 nan 8.230 nan 0.000 0.502 185 L N 1.831 123.079 121.223 0.042 0.000 2.371 185 L HA 0.315 4.636 4.340 -0.033 0.000 0.272 185 L C -1.792 175.086 176.870 0.013 0.000 1.124 185 L CA -1.756 53.096 54.840 0.020 0.000 0.816 185 L CB 0.493 42.553 42.059 0.002 0.000 1.129 185 L HN -0.144 nan 8.230 nan 0.000 0.448 186 P HA 0.055 nan 4.420 nan 0.000 0.277 186 P C 0.220 177.510 177.300 -0.017 0.000 1.276 186 P CA -0.410 62.689 63.100 -0.002 0.000 0.788 186 P CB 0.955 32.650 31.700 -0.008 0.000 1.114 187 E N -0.353 119.834 120.200 -0.022 0.000 2.047 187 E HA -0.079 4.251 4.350 -0.033 0.000 0.191 187 E C 0.580 177.154 176.600 -0.044 0.000 0.987 187 E CA 0.753 57.136 56.400 -0.030 0.000 0.799 187 E CB -0.048 29.635 29.700 -0.028 0.000 0.752 187 E HN 0.377 nan 8.360 nan 0.000 0.449 188 S N -0.664 115.000 115.700 -0.059 0.000 2.578 188 S HA 0.289 4.740 4.470 -0.033 0.000 0.283 188 S C 0.400 174.958 174.600 -0.071 0.000 1.195 188 S CA -0.673 57.480 58.200 -0.078 0.000 1.050 188 S CB 1.037 64.162 63.200 -0.125 0.000 1.012 188 S HN 0.280 nan 8.310 nan 0.000 0.511 189 L N 2.509 123.700 121.223 -0.054 0.000 2.818 189 L HA 0.314 4.634 4.340 -0.033 0.000 0.243 189 L C -0.192 176.716 176.870 0.062 0.000 1.185 189 L CA -0.325 54.509 54.840 -0.011 0.000 0.988 189 L CB -0.049 42.004 42.059 -0.009 0.000 1.292 189 L HN 0.537 nan 8.230 nan 0.000 0.519 190 D N 1.273 121.634 120.400 -0.065 0.000 2.419 190 D HA 0.194 4.814 4.640 -0.033 0.000 0.236 190 D C -0.471 175.778 176.300 -0.085 0.000 1.165 190 D CA 0.796 54.713 54.000 -0.139 0.000 0.882 190 D CB 0.655 41.170 40.800 -0.475 0.000 1.201 190 D HN 0.120 nan 8.370 nan 0.000 0.443 191 Y N -2.095 118.159 120.300 -0.077 0.000 2.624 191 Y HA 0.518 5.048 4.550 -0.032 0.000 0.334 191 Y C -1.656 174.239 175.900 -0.008 0.000 1.155 191 Y CA -1.491 56.571 58.100 -0.064 0.000 1.046 191 Y CB 0.823 39.285 38.460 0.002 0.000 1.316 191 Y HN 0.260 nan 8.280 nan 0.000 0.457 192 W N 1.391 122.938 121.300 0.411 0.000 2.512 192 W HA 0.627 5.267 4.660 -0.034 0.000 0.335 192 W C -0.560 176.202 176.519 0.405 0.000 1.088 192 W CA -0.714 56.818 57.345 0.313 0.000 1.236 192 W CB 2.302 31.912 29.460 0.250 0.000 1.307 192 W HN 0.742 nan 8.180 nan 0.000 0.567 193 T N 2.493 117.400 114.554 0.589 0.000 2.909 193 T HA 0.658 4.988 4.350 -0.033 0.000 0.299 193 T C -1.652 173.303 174.700 0.426 0.000 1.073 193 T CA -0.240 62.118 62.100 0.431 0.000 0.999 193 T CB 1.412 70.477 68.868 0.329 0.000 1.098 193 T HN 0.323 nan 8.240 nan 0.000 0.477 194 Y N 1.981 122.415 120.300 0.223 0.000 2.624 194 Y HA 0.763 5.293 4.550 -0.033 0.000 0.334 194 Y C -3.267 172.764 175.900 0.219 0.000 1.155 194 Y CA -2.635 55.575 58.100 0.183 0.000 1.046 194 Y CB 0.656 39.206 38.460 0.150 0.000 1.316 194 Y HN 0.390 nan 8.280 nan 0.000 0.457 195 P HA 0.537 nan 4.420 nan 0.000 0.286 195 P C -0.389 176.992 177.300 0.134 0.000 1.269 195 P CA 0.429 63.560 63.100 0.051 0.000 0.787 195 P CB 1.873 33.639 31.700 0.111 0.000 0.920 196 G N 1.352 110.231 108.800 0.130 0.000 2.793 196 G HA2 0.584 4.525 3.960 -0.033 0.000 0.248 196 G HA3 0.584 4.525 3.960 -0.033 0.000 0.248 196 G C -1.164 173.908 174.900 0.286 0.000 1.198 196 G CA -0.275 45.012 45.100 0.311 0.000 0.865 196 G HN 0.666 nan 8.290 nan 0.000 0.534 197 S N -1.250 114.705 115.700 0.425 0.000 2.661 197 S HA 0.737 5.188 4.470 -0.033 0.000 0.285 197 S C -0.363 174.458 174.600 0.367 0.000 1.138 197 S CA -0.717 57.651 58.200 0.280 0.000 0.855 197 S CB 1.253 64.568 63.200 0.192 0.000 1.136 197 S HN 0.682 nan 8.310 nan 0.000 0.484 198 L N 1.558 122.895 121.223 0.189 0.000 2.483 198 L HA 0.222 4.543 4.340 -0.033 0.000 0.275 198 L C 1.677 178.676 176.870 0.215 0.000 1.220 198 L CA 0.238 55.193 54.840 0.192 0.000 0.833 198 L CB 0.487 42.579 42.059 0.054 0.000 1.102 198 L HN 1.087 nan 8.230 nan 0.000 0.490 199 T N -3.935 110.784 114.554 0.274 0.000 3.054 199 T HA 0.113 4.443 4.350 -0.033 0.000 0.255 199 T C 0.474 175.303 174.700 0.216 0.000 1.035 199 T CA -0.004 62.248 62.100 0.253 0.000 0.941 199 T CB -0.146 68.875 68.868 0.255 0.000 1.026 199 T HN 0.700 nan 8.240 nan 0.000 0.533 200 T N -0.165 114.393 114.554 0.007 0.000 2.940 200 T HA 0.644 4.975 4.350 -0.033 0.000 0.288 200 T C -3.280 170.922 174.700 -0.830 0.000 1.033 200 T CA -2.579 59.218 62.100 -0.506 0.000 1.033 200 T CB 1.390 70.034 68.868 -0.373 0.000 1.079 200 T HN -0.208 nan 8.240 nan 0.000 0.496 201 P HA 0.126 nan 4.420 nan 0.000 0.264 201 P C -1.676 175.012 177.300 -1.020 0.000 1.183 201 P CA -0.994 61.095 63.100 -1.685 0.000 0.763 201 P CB -0.037 30.014 31.700 -2.749 0.000 0.807 202 P HA 0.102 nan 4.420 nan 0.000 0.253 202 P C 0.166 177.196 177.300 -0.449 0.000 1.260 202 P CA 0.134 62.780 63.100 -0.756 0.000 0.800 202 P CB -0.006 31.516 31.700 -0.296 0.000 1.162 203 L N -2.657 118.345 121.223 -0.368 0.000 3.865 203 L HA -0.210 4.110 4.340 -0.033 0.000 0.408 203 L C 0.409 177.247 176.870 -0.052 0.000 1.209 203 L CA 0.063 54.807 54.840 -0.160 0.000 0.940 203 L CB -2.311 39.673 42.059 -0.124 0.000 1.971 203 L HN 0.080 nan 8.230 nan 0.000 0.899 204 L N 0.449 121.633 121.223 -0.066 0.000 2.483 204 L HA 0.052 4.372 4.340 -0.033 0.000 0.275 204 L C 1.233 178.103 176.870 -0.001 0.000 1.220 204 L CA 0.389 55.207 54.840 -0.036 0.000 0.833 204 L CB 0.228 42.244 42.059 -0.071 0.000 1.102 204 L HN 0.152 nan 8.230 nan 0.000 0.490 205 E N 1.466 121.670 120.200 0.006 0.000 2.360 205 E HA 0.107 4.438 4.350 -0.033 0.000 0.253 205 E C 0.062 176.667 176.600 0.009 0.000 1.189 205 E CA -0.236 56.185 56.400 0.035 0.000 1.252 205 E CB 0.221 29.950 29.700 0.047 0.000 1.408 205 E HN 0.715 nan 8.360 nan 0.000 0.464 206 C N -1.396 117.896 119.300 -0.014 0.000 3.255 206 C HA 0.433 4.874 4.460 -0.033 0.000 0.282 206 C C 0.373 175.330 174.990 -0.055 0.000 1.441 206 C CA -0.566 58.422 59.018 -0.050 0.000 1.785 206 C CB -0.876 26.803 27.740 -0.102 0.000 2.583 206 C HN 0.115 nan 8.230 nan 0.000 0.615 207 V N 2.024 121.897 119.914 -0.068 0.000 2.448 207 V HA 0.435 4.536 4.120 -0.033 0.000 0.295 207 V C 0.044 176.003 176.094 -0.226 0.000 1.025 207 V CA 0.257 62.432 62.300 -0.208 0.000 0.859 207 V CB 1.784 33.371 31.823 -0.393 0.000 0.988 207 V HN 0.421 nan 8.190 nan 0.000 0.431 208 T N 4.691 119.086 114.554 -0.266 0.000 2.723 208 T HA 0.273 4.603 4.350 -0.033 0.000 0.297 208 T C -0.486 173.959 174.700 -0.425 0.000 0.925 208 T CA 0.052 61.988 62.100 -0.274 0.000 1.030 208 T CB 0.022 68.751 68.868 -0.231 0.000 0.905 208 T HN 0.558 nan 8.240 nan 0.000 0.502 209 W N 3.580 124.654 121.300 -0.375 0.000 2.316 209 W HA 0.581 5.219 4.660 -0.036 0.000 0.311 209 W C -0.050 176.328 176.519 -0.235 0.000 1.217 209 W CA -0.781 56.344 57.345 -0.366 0.000 1.199 209 W CB 0.594 29.683 29.460 -0.619 0.000 1.202 209 W HN 0.457 nan 8.180 nan 0.000 0.528 210 I N 4.398 124.997 120.570 0.048 0.000 2.476 210 I HA 0.216 4.366 4.170 -0.033 0.000 0.281 210 I C -0.872 175.304 176.117 0.100 0.000 1.040 210 I CA -0.766 60.530 61.300 -0.006 0.000 1.094 210 I CB 1.087 38.904 38.000 -0.306 0.000 1.219 210 I HN -0.068 nan 8.210 nan 0.000 0.450 211 V N 7.040 127.093 119.914 0.232 0.000 2.357 211 V HA 0.404 4.505 4.120 -0.033 0.000 0.284 211 V C 0.271 176.538 176.094 0.289 0.000 1.018 211 V CA -0.589 61.828 62.300 0.196 0.000 0.841 211 V CB 1.620 33.547 31.823 0.173 0.000 0.991 211 V HN 0.486 nan 8.190 nan 0.000 0.437 212 L N 4.314 125.606 121.223 0.115 0.000 2.397 212 L HA 0.328 4.649 4.340 -0.033 0.000 0.271 212 L C 1.682 178.633 176.870 0.136 0.000 1.148 212 L CA -0.093 54.798 54.840 0.085 0.000 0.825 212 L CB 0.577 42.642 42.059 0.009 0.000 1.117 212 L HN 0.678 nan 8.230 nan 0.000 0.456 213 K N 2.015 122.343 120.400 -0.120 0.000 2.062 213 K HA -0.068 4.233 4.320 -0.033 0.000 0.205 213 K C 0.623 177.231 176.600 0.014 0.000 1.051 213 K CA 0.963 57.115 56.287 -0.226 0.000 0.941 213 K CB 0.243 32.257 32.500 -0.810 0.000 0.719 213 K HN 0.623 nan 8.250 nan 0.000 0.440 214 E N 2.419 122.589 120.200 -0.051 0.000 2.152 214 E HA 0.158 4.488 4.350 -0.033 0.000 0.285 214 E C -2.385 174.237 176.600 0.036 0.000 1.043 214 E CA -2.719 53.671 56.400 -0.016 0.000 0.839 214 E CB 1.065 30.728 29.700 -0.061 0.000 1.069 214 E HN 0.147 nan 8.360 nan 0.000 0.399 215 P HA 0.101 nan 4.420 nan 0.000 0.274 215 P C -0.162 177.166 177.300 0.046 0.000 1.231 215 P CA -0.112 63.005 63.100 0.029 0.000 0.790 215 P CB 0.556 32.232 31.700 -0.040 0.000 0.951 216 I N -1.999 118.608 120.570 0.061 0.000 2.664 216 I HA 0.504 4.654 4.170 -0.033 0.000 0.308 216 I C -0.254 175.911 176.117 0.081 0.000 0.984 216 I CA -0.606 60.735 61.300 0.068 0.000 1.213 216 I CB 1.358 39.405 38.000 0.078 0.000 1.379 216 I HN 0.059 nan 8.210 nan 0.000 0.501 217 S N 3.741 119.480 115.700 0.066 0.000 2.508 217 S HA 0.648 5.099 4.470 -0.033 0.000 0.284 217 S C -0.164 174.461 174.600 0.041 0.000 1.192 217 S CA -0.672 57.562 58.200 0.057 0.000 1.070 217 S CB 1.609 64.834 63.200 0.042 0.000 1.004 217 S HN 0.647 nan 8.310 nan 0.000 0.493 218 V N 0.509 120.435 119.914 0.019 0.000 3.074 218 V HA 0.888 4.989 4.120 -0.033 0.000 0.314 218 V C 0.028 176.096 176.094 -0.044 0.000 1.117 218 V CA -1.157 61.127 62.300 -0.026 0.000 1.014 218 V CB 1.601 33.371 31.823 -0.087 0.000 1.057 218 V HN 0.841 nan 8.190 nan 0.000 0.438 219 S N 0.514 116.174 115.700 -0.067 0.000 2.632 219 S HA 0.326 4.777 4.470 -0.033 0.000 0.271 219 S C 1.309 175.853 174.600 -0.093 0.000 1.260 219 S CA 0.384 58.547 58.200 -0.062 0.000 1.010 219 S CB 1.235 64.406 63.200 -0.050 0.000 0.965 219 S HN 1.344 nan 8.310 nan 0.000 0.534 220 S N 0.907 116.568 115.700 -0.065 0.000 2.374 220 S HA -0.194 4.256 4.470 -0.033 0.000 0.227 220 S C 1.603 176.146 174.600 -0.095 0.000 1.037 220 S CA 2.015 60.173 58.200 -0.069 0.000 1.024 220 S CB -0.820 62.356 63.200 -0.040 0.000 0.861 220 S HN 0.823 nan 8.310 nan 0.000 0.456 221 E N 0.865 121.015 120.200 -0.083 0.000 2.110 221 E HA -0.108 4.222 4.350 -0.033 0.000 0.193 221 E C 2.376 178.897 176.600 -0.132 0.000 0.988 221 E CA 1.157 57.506 56.400 -0.086 0.000 0.804 221 E CB -0.197 29.467 29.700 -0.060 0.000 0.745 221 E HN 0.602 nan 8.360 nan 0.000 0.458 222 Q N 0.004 119.704 119.800 -0.166 0.000 1.993 222 Q HA -0.143 4.178 4.340 -0.033 0.000 0.202 222 Q C 2.271 177.975 176.000 -0.492 0.000 0.984 222 Q CA 1.676 57.326 55.803 -0.256 0.000 0.837 222 Q CB -0.178 28.425 28.738 -0.225 0.000 0.902 222 Q HN 0.183 nan 8.270 nan 0.000 0.423 223 V N 1.150 120.735 119.914 -0.548 0.000 2.568 223 V HA -0.229 3.871 4.120 -0.033 0.000 0.253 223 V C 2.157 178.012 176.094 -0.398 0.000 1.072 223 V CA 0.972 62.847 62.300 -0.710 0.000 1.084 223 V CB -0.461 31.120 31.823 -0.402 0.000 0.676 223 V HN 0.328 nan 8.190 nan 0.000 0.469 224 L N 0.066 121.154 121.223 -0.225 0.000 2.083 224 L HA -0.139 4.181 4.340 -0.033 0.000 0.209 224 L C 2.387 179.199 176.870 -0.096 0.000 1.083 224 L CA 1.823 56.596 54.840 -0.111 0.000 0.752 224 L CB -1.049 40.967 42.059 -0.072 0.000 0.899 224 L HN 0.332 nan 8.230 nan 0.000 0.433 225 K N -1.640 118.685 120.400 -0.125 0.000 2.148 225 K HA -0.157 4.144 4.320 -0.033 0.000 0.204 225 K C 2.060 178.637 176.600 -0.038 0.000 1.050 225 K CA 0.888 57.130 56.287 -0.074 0.000 0.942 225 K CB -0.228 32.227 32.500 -0.076 0.000 0.724 225 K HN 0.129 nan 8.250 nan 0.000 0.446 226 F N 1.695 121.394 119.950 -0.419 0.000 2.095 226 F HA -0.152 4.362 4.527 -0.021 0.000 0.298 226 F C 2.133 177.691 175.800 -0.404 0.000 1.104 226 F CA 1.217 58.789 58.000 -0.715 0.000 1.232 226 F CB -0.781 37.377 39.000 -1.404 0.000 0.987 226 F HN -0.022 nan 8.300 nan 0.000 0.475 227 R N 0.213 120.709 120.500 -0.006 0.000 2.285 227 R HA -0.090 4.230 4.340 -0.033 0.000 0.213 227 R C 1.653 178.024 176.300 0.119 0.000 1.068 227 R CA 0.632 56.849 56.100 0.194 0.000 1.004 227 R CB -0.258 30.140 30.300 0.163 0.000 0.873 227 R HN 0.289 nan 8.270 nan 0.000 0.467 228 K N 0.490 120.915 120.400 0.043 0.000 2.444 228 K HA 0.119 4.420 4.320 -0.033 0.000 0.193 228 K C 0.520 177.123 176.600 0.006 0.000 1.024 228 K CA 0.176 56.473 56.287 0.016 0.000 1.077 228 K CB 0.252 32.744 32.500 -0.014 0.000 0.833 228 K HN 0.125 nan 8.250 nan 0.000 0.517 229 L N 1.088 122.327 121.223 0.026 0.000 2.475 229 L HA 0.086 4.406 4.340 -0.033 0.000 0.253 229 L C 0.175 177.031 176.870 -0.024 0.000 1.198 229 L CA -0.181 54.665 54.840 0.009 0.000 0.814 229 L CB 0.332 42.432 42.059 0.068 0.000 1.134 229 L HN 0.080 nan 8.230 nan 0.000 0.478 230 N N -0.455 118.221 118.700 -0.041 0.000 2.321 230 N HA 0.261 4.981 4.740 -0.033 0.000 0.299 230 N C -0.014 175.468 175.510 -0.048 0.000 1.048 230 N CA -0.670 52.349 53.050 -0.053 0.000 0.836 230 N CB 1.660 40.145 38.487 -0.004 0.000 1.269 230 N HN 0.364 nan 8.380 nan 0.000 0.486 231 F N 0.676 120.634 119.950 0.015 0.000 2.206 231 F HA -0.083 4.403 4.527 -0.068 0.000 0.298 231 F C 1.713 177.459 175.800 -0.091 0.000 1.090 231 F CA 0.408 58.377 58.000 -0.051 0.000 1.323 231 F CB -0.323 38.651 39.000 -0.044 0.000 1.028 231 F HN 0.509 nan 8.300 nan 0.000 0.492 232 N N 1.036 119.816 118.700 0.133 0.000 2.415 232 N HA 0.093 4.814 4.740 -0.033 0.000 0.248 232 N C 0.472 175.987 175.510 0.009 0.000 1.271 232 N CA 0.426 53.501 53.050 0.041 0.000 0.913 232 N CB 0.651 39.161 38.487 0.037 0.000 1.129 232 N HN 0.121 nan 8.380 nan 0.000 0.444 233 G N -0.420 108.374 108.800 -0.010 0.000 2.572 233 G HA2 0.075 4.016 3.960 -0.033 0.000 0.261 233 G HA3 0.075 4.016 3.960 -0.033 0.000 0.261 233 G C -0.314 174.581 174.900 -0.009 0.000 1.197 233 G CA -0.543 44.548 45.100 -0.014 0.000 0.870 233 G HN 0.756 nan 8.290 nan 0.000 0.548 234 E N -0.411 119.783 120.200 -0.011 0.000 2.392 234 E HA 0.269 4.600 4.350 -0.033 0.000 0.264 234 E C 0.556 177.151 176.600 -0.009 0.000 1.024 234 E CA -0.257 56.137 56.400 -0.010 0.000 0.903 234 E CB 0.482 30.175 29.700 -0.012 0.000 0.963 234 E HN 0.423 nan 8.360 nan 0.000 0.432 235 G N 4.141 112.937 108.800 -0.007 0.000 2.391 235 G HA2 0.137 4.077 3.960 -0.033 0.000 0.305 235 G HA3 0.137 4.077 3.960 -0.033 0.000 0.305 235 G C -0.431 174.466 174.900 -0.004 0.000 1.072 235 G CA -0.379 44.718 45.100 -0.004 0.000 1.016 235 G HN 0.546 nan 8.290 nan 0.000 0.418 236 E N 2.540 122.738 120.200 -0.004 0.000 2.280 236 E HA 0.287 4.618 4.350 -0.033 0.000 0.261 236 E C -2.066 174.537 176.600 0.004 0.000 1.088 236 E CA -1.644 54.754 56.400 -0.004 0.000 0.915 236 E CB 0.669 30.363 29.700 -0.009 0.000 1.141 236 E HN 0.263 nan 8.360 nan 0.000 0.433 237 P HA -0.111 nan 4.420 nan 0.000 0.263 237 P C -0.780 176.536 177.300 0.027 0.000 1.175 237 P CA 0.517 63.626 63.100 0.015 0.000 0.761 237 P CB 0.291 31.999 31.700 0.014 0.000 0.794 238 E N 2.794 123.012 120.200 0.030 0.000 2.299 238 E HA 0.046 4.376 4.350 -0.033 0.000 0.272 238 E C -0.652 175.986 176.600 0.063 0.000 1.043 238 E CA -0.161 56.262 56.400 0.040 0.000 0.895 238 E CB 0.245 29.963 29.700 0.029 0.000 1.011 238 E HN 0.355 nan 8.360 nan 0.000 0.432 239 E N 4.497 124.753 120.200 0.092 0.000 2.191 239 E HA 0.270 4.600 4.350 -0.033 0.000 0.263 239 E C -0.635 176.034 176.600 0.115 0.000 0.881 239 E CA -0.594 55.896 56.400 0.150 0.000 0.757 239 E CB 1.645 31.491 29.700 0.243 0.000 1.147 239 E HN 0.478 nan 8.360 nan 0.000 0.414 240 L N 3.027 124.297 121.223 0.077 0.000 2.416 240 L HA 0.194 4.515 4.340 -0.033 0.000 0.272 240 L C 0.476 177.209 176.870 -0.229 0.000 1.161 240 L CA -0.016 54.816 54.840 -0.012 0.000 0.845 240 L CB 0.441 42.529 42.059 0.047 0.000 1.119 240 L HN 0.543 nan 8.230 nan 0.000 0.464 241 M N 6.065 125.397 119.600 -0.447 0.000 2.455 241 M HA 0.327 4.787 4.480 -0.033 0.000 0.331 241 M C -0.828 175.275 176.300 -0.328 0.000 1.481 241 M CA -0.265 54.407 55.300 -1.046 0.000 1.362 241 M CB -0.075 32.129 32.600 -0.659 0.000 1.564 241 M HN 0.459 nan 8.290 nan 0.000 0.458 242 V N 1.259 121.007 119.914 -0.278 0.000 3.147 242 V HA 0.527 4.628 4.120 -0.033 0.000 0.306 242 V C -0.391 175.692 176.094 -0.017 0.000 1.209 242 V CA -0.978 61.317 62.300 -0.009 0.000 1.023 242 V CB 1.919 33.850 31.823 0.179 0.000 1.059 242 V HN 0.758 nan 8.190 nan 0.000 0.435 243 D N 2.180 122.599 120.400 0.033 0.000 2.701 243 D HA -0.166 4.454 4.640 -0.033 0.000 0.235 243 D C 0.378 176.442 176.300 -0.393 0.000 1.155 243 D CA 1.469 55.491 54.000 0.036 0.000 0.649 243 D CB -0.934 39.897 40.800 0.052 0.000 1.050 243 D HN 1.075 nan 8.370 nan 0.000 0.425 244 N N 0.430 118.823 118.700 -0.512 0.000 3.091 244 N HA 0.028 4.749 4.740 -0.033 0.000 0.301 244 N C -0.184 174.955 175.510 -0.620 0.000 1.325 244 N CA -0.507 51.828 53.050 -1.192 0.000 1.143 244 N CB -0.531 37.481 38.487 -0.791 0.000 1.450 244 N HN 0.431 nan 8.380 nan 0.000 0.542 245 W N -0.414 120.697 121.300 -0.315 0.000 2.736 245 W HA 0.514 5.154 4.660 -0.033 0.000 0.335 245 W C -0.477 176.144 176.519 0.170 0.000 1.059 245 W CA -1.080 56.279 57.345 0.023 0.000 1.226 245 W CB 0.745 30.225 29.460 0.034 0.000 1.416 245 W HN -0.108 nan 8.180 nan 0.000 0.505 246 R N 3.745 124.474 120.500 0.382 0.000 2.297 246 R HA 0.395 4.716 4.340 -0.033 0.000 0.308 246 R C -2.188 174.274 176.300 0.271 0.000 1.029 246 R CA -1.462 54.750 56.100 0.187 0.000 0.929 246 R CB 1.152 31.570 30.300 0.197 0.000 1.046 246 R HN 0.123 nan 8.270 nan 0.000 0.461 247 P HA 0.040 nan 4.420 nan 0.000 0.272 247 P C -1.016 176.328 177.300 0.074 0.000 1.240 247 P CA -0.258 62.988 63.100 0.242 0.000 0.791 247 P CB 0.513 32.290 31.700 0.129 0.000 0.978 248 A N 1.846 124.691 122.820 0.041 0.000 2.531 248 A HA 0.154 4.454 4.320 -0.033 0.000 0.236 248 A C 0.257 177.817 177.584 -0.040 0.000 1.062 248 A CA 0.278 52.293 52.037 -0.037 0.000 0.760 248 A CB -0.450 18.522 19.000 -0.046 0.000 0.995 248 A HN 0.413 nan 8.150 nan 0.000 0.501 249 Q N 0.875 120.640 119.800 -0.058 0.000 2.297 249 Q HA 0.476 4.796 4.340 -0.033 0.000 0.268 249 Q C -2.552 173.418 176.000 -0.050 0.000 1.045 249 Q CA -2.128 53.650 55.803 -0.042 0.000 0.861 249 Q CB 0.421 29.147 28.738 -0.019 0.000 1.344 249 Q HN 0.470 nan 8.270 nan 0.000 0.452 250 P HA -0.045 nan 4.420 nan 0.000 0.265 250 P C 0.502 177.780 177.300 -0.037 0.000 1.193 250 P CA -0.007 63.072 63.100 -0.036 0.000 0.765 250 P CB 0.500 32.186 31.700 -0.023 0.000 0.823 251 L N 4.033 125.225 121.223 -0.052 0.000 2.156 251 L HA -0.052 4.269 4.340 -0.033 0.000 0.208 251 L C 1.004 177.866 176.870 -0.013 0.000 1.095 251 L CA 1.526 56.331 54.840 -0.059 0.000 0.770 251 L CB -0.849 41.159 42.059 -0.086 0.000 0.914 251 L HN 0.401 nan 8.230 nan 0.000 0.439 252 K N -1.015 119.379 120.400 -0.009 0.000 1.987 252 K HA -0.333 3.967 4.320 -0.033 0.000 0.206 252 K C 0.151 176.759 176.600 0.013 0.000 1.587 252 K CA 1.730 58.020 56.287 0.005 0.000 0.589 252 K CB -1.227 31.282 32.500 0.016 0.000 0.682 252 K HN 0.271 nan 8.250 nan 0.000 0.876 253 N N 2.211 120.926 118.700 0.024 0.000 3.243 253 N HA 0.117 4.838 4.740 -0.033 0.000 0.310 253 N C -0.851 174.685 175.510 0.043 0.000 1.313 253 N CA 0.345 53.412 53.050 0.029 0.000 1.204 253 N CB 0.136 38.641 38.487 0.030 0.000 1.483 253 N HN 0.162 nan 8.380 nan 0.000 0.553 254 R N 0.088 120.613 120.500 0.042 0.000 2.744 254 R HA 0.359 4.680 4.340 -0.033 0.000 0.279 254 R C -0.722 175.610 176.300 0.054 0.000 0.977 254 R CA -0.725 55.417 56.100 0.070 0.000 0.906 254 R CB 2.119 32.484 30.300 0.107 0.000 1.197 254 R HN 0.235 nan 8.270 nan 0.000 0.463 255 Q N 2.561 122.409 119.800 0.079 0.000 2.316 255 Q HA 0.419 4.740 4.340 -0.033 0.000 0.264 255 Q C -0.837 175.228 176.000 0.109 0.000 0.987 255 Q CA -0.614 55.230 55.803 0.068 0.000 0.852 255 Q CB 1.593 30.365 28.738 0.058 0.000 1.287 255 Q HN 0.512 nan 8.270 nan 0.000 0.448 256 I N 3.586 124.203 120.570 0.078 0.000 2.342 256 I HA 0.250 4.400 4.170 -0.033 0.000 0.291 256 I C -0.253 175.958 176.117 0.156 0.000 1.010 256 I CA -0.267 61.112 61.300 0.133 0.000 1.308 256 I CB 1.020 39.037 38.000 0.029 0.000 1.400 256 I HN 0.353 nan 8.210 nan 0.000 0.488 257 K N 4.953 125.480 120.400 0.210 0.000 2.164 257 K HA 0.747 5.047 4.320 -0.033 0.000 0.258 257 K C -0.652 176.060 176.600 0.187 0.000 0.951 257 K CA -0.557 55.821 56.287 0.152 0.000 0.844 257 K CB 2.139 34.699 32.500 0.100 0.000 1.099 257 K HN 0.678 nan 8.250 nan 0.000 0.435 258 A N 0.796 123.637 122.820 0.036 0.000 2.324 258 A HA 0.295 4.596 4.320 -0.033 0.000 0.330 258 A C 0.653 178.051 177.584 -0.311 0.000 1.165 258 A CA -0.637 51.260 52.037 -0.233 0.000 0.813 258 A CB 0.877 19.543 19.000 -0.556 0.000 1.197 258 A HN 0.791 nan 8.150 nan 0.000 0.484 259 S N 0.527 115.939 115.700 -0.480 0.000 2.603 259 S HA 0.313 4.764 4.470 -0.033 0.000 0.220 259 S C 0.102 174.713 174.600 0.018 0.000 0.967 259 S CA 0.360 58.333 58.200 -0.379 0.000 0.920 259 S CB -0.886 61.791 63.200 -0.873 0.000 0.773 259 S HN 1.207 nan 8.310 nan 0.000 0.529 260 F N 0.001 119.917 119.950 -0.056 0.000 2.662 260 F HA 0.847 5.354 4.527 -0.033 0.000 0.312 260 F C -0.880 174.742 175.800 -0.295 0.000 1.113 260 F CA -1.469 56.437 58.000 -0.157 0.000 0.951 260 F CB 1.147 40.002 39.000 -0.243 0.000 1.344 260 F HN 0.055 nan 8.300 nan 0.000 0.462 261 K N 0.000 120.137 120.400 -0.439 0.000 2.780 261 K HA 0.000 4.301 4.320 -0.033 0.000 0.191 261 K CA 0.000 56.042 56.287 -0.408 0.000 0.838 261 K CB 0.000 32.074 32.500 -0.710 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543