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 1cak_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSQHTVDKK 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 0.000 175.379 175.328 0.084 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 3 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 4 H N 2.004 120.891 119.070 -0.304 0.000 2.511 4 H HA 0.146 4.694 4.556 -0.013 0.000 0.346 4 H C -0.146 175.141 175.328 -0.068 0.000 1.128 4 H CA -0.184 55.747 56.048 -0.195 0.000 1.342 4 H CB 0.103 29.714 29.762 -0.252 0.000 1.470 4 H HN 0.522 nan 8.280 nan 0.000 0.546 5 W N 3.642 124.940 121.300 -0.002 0.000 2.274 5 W HA 0.374 5.048 4.660 0.024 0.000 0.345 5 W C -0.511 175.868 176.519 -0.234 0.000 1.265 5 W CA 0.107 57.363 57.345 -0.148 0.000 1.293 5 W CB -0.146 28.996 29.460 -0.530 0.000 1.175 5 W HN 0.635 nan 8.180 nan 0.000 0.577 6 G N 2.258 111.110 108.800 0.088 0.000 2.694 6 G HA2 0.372 4.325 3.960 -0.013 0.000 0.246 6 G HA3 0.372 4.325 3.960 -0.013 0.000 0.246 6 G C -1.796 172.993 174.900 -0.185 0.000 1.205 6 G CA -0.745 44.167 45.100 -0.313 0.000 0.891 6 G HN 0.479 nan 8.290 nan 0.000 0.515 7 Y N 0.944 121.174 120.300 -0.117 0.000 2.706 7 Y HA 0.493 5.028 4.550 -0.026 0.000 0.255 7 Y C 1.383 177.210 175.900 -0.122 0.000 1.163 7 Y CA -0.203 57.853 58.100 -0.074 0.000 1.174 7 Y CB 0.983 39.389 38.460 -0.090 0.000 1.200 7 Y HN 0.647 nan 8.280 nan 0.000 0.544 8 G N 0.002 108.793 108.800 -0.014 0.000 2.537 8 G HA2 0.193 4.145 3.960 -0.013 0.000 0.297 8 G HA3 0.193 4.145 3.960 -0.013 0.000 0.297 8 G C 0.725 175.600 174.900 -0.042 0.000 1.310 8 G CA -0.411 44.681 45.100 -0.012 0.000 1.027 8 G HN 0.096 nan 8.290 nan 0.000 0.505 9 K N -1.095 119.249 120.400 -0.093 0.000 2.148 9 K HA -0.050 4.262 4.320 -0.013 0.000 0.204 9 K C 1.893 178.276 176.600 -0.361 0.000 1.050 9 K CA 1.656 57.800 56.287 -0.239 0.000 0.942 9 K CB -0.290 31.978 32.500 -0.387 0.000 0.724 9 K HN 0.629 nan 8.250 nan 0.000 0.446 10 H N -1.246 117.783 119.070 -0.069 0.000 2.592 10 H HA 0.167 4.714 4.556 -0.015 0.000 0.265 10 H C 0.211 175.224 175.328 -0.525 0.000 0.955 10 H CA 0.815 56.709 56.048 -0.256 0.000 1.175 10 H CB 0.281 29.963 29.762 -0.133 0.000 1.433 10 H HN 0.361 nan 8.280 nan 0.000 0.537 11 N N -0.371 118.224 118.700 -0.175 0.000 2.232 11 N HA 0.102 4.835 4.740 -0.013 0.000 0.240 11 N C 0.607 176.227 175.510 0.183 0.000 1.307 11 N CA 0.148 53.176 53.050 -0.037 0.000 0.859 11 N CB -0.070 38.447 38.487 0.050 0.000 1.260 11 N HN 0.146 nan 8.380 nan 0.000 0.501 12 G N 1.295 110.151 108.800 0.095 0.000 2.653 12 G HA2 0.273 4.225 3.960 -0.013 0.000 0.265 12 G HA3 0.273 4.225 3.960 -0.013 0.000 0.265 12 G C -1.443 173.198 174.900 -0.431 0.000 1.237 12 G CA -1.019 44.063 45.100 -0.030 0.000 0.946 12 G HN -0.066 nan 8.290 nan 0.000 0.522 13 P HA -0.139 nan 4.420 nan 0.000 0.217 13 P C 1.553 178.351 177.300 -0.836 0.000 1.151 13 P CA 1.111 63.212 63.100 -1.666 0.000 0.849 13 P CB 0.243 31.311 31.700 -1.053 0.000 0.787 14 E N -1.834 118.122 120.200 -0.406 0.000 2.409 14 E HA -0.146 4.196 4.350 -0.013 0.000 0.198 14 E C 1.461 178.002 176.600 -0.099 0.000 1.024 14 E CA 0.922 57.195 56.400 -0.213 0.000 0.861 14 E CB -0.630 28.941 29.700 -0.214 0.000 0.788 14 E HN 0.571 nan 8.360 nan 0.000 0.521 15 H N -2.341 116.705 119.070 -0.040 0.000 2.705 15 H HA 0.023 4.573 4.556 -0.011 0.000 0.269 15 H C 1.132 176.546 175.328 0.143 0.000 0.998 15 H CA -0.210 55.875 56.048 0.062 0.000 1.193 15 H CB 0.226 30.044 29.762 0.094 0.000 1.485 15 H HN 0.183 nan 8.280 nan 0.000 0.521 16 W N 1.999 123.391 121.300 0.153 0.000 2.325 16 W HA -0.183 4.471 4.660 -0.010 0.000 0.299 16 W C 2.393 178.990 176.519 0.130 0.000 1.215 16 W CA 1.479 58.911 57.345 0.145 0.000 1.244 16 W CB -1.344 28.144 29.460 0.046 0.000 1.140 16 W HN 0.583 nan 8.180 nan 0.000 0.523 17 H N -0.565 118.682 119.070 0.295 0.000 2.426 17 H HA -0.116 4.433 4.556 -0.012 0.000 0.298 17 H C 1.873 177.276 175.328 0.125 0.000 1.107 17 H CA 2.034 58.191 56.048 0.180 0.000 1.298 17 H CB -0.790 29.028 29.762 0.094 0.000 1.377 17 H HN 0.061 nan 8.280 nan 0.000 0.519 18 K N 0.020 120.136 120.400 -0.473 0.000 2.097 18 K HA -0.113 4.199 4.320 -0.013 0.000 0.206 18 K C 1.224 177.726 176.600 -0.164 0.000 1.049 18 K CA 1.563 57.678 56.287 -0.286 0.000 0.933 18 K CB 0.144 32.485 32.500 -0.265 0.000 0.717 18 K HN 0.481 nan 8.250 nan 0.000 0.442 19 D N -0.988 119.304 120.400 -0.179 0.000 2.388 19 D HA 0.045 4.677 4.640 -0.013 0.000 0.208 19 D C -0.358 175.439 176.300 -0.838 0.000 1.035 19 D CA 0.586 54.288 54.000 -0.497 0.000 0.875 19 D CB 0.535 40.995 40.800 -0.566 0.000 0.984 19 D HN 0.031 nan 8.370 nan 0.000 0.508 20 F N 0.263 120.221 119.950 0.013 0.000 2.686 20 F HA 0.305 4.823 4.527 -0.015 0.000 0.365 20 F C -1.932 173.897 175.800 0.049 0.000 1.196 20 F CA -1.981 56.018 58.000 -0.002 0.000 1.198 20 F CB 1.857 40.813 39.000 -0.074 0.000 1.454 20 F HN -0.254 nan 8.300 nan 0.000 0.539 21 P HA -0.163 nan 4.420 nan 0.000 0.221 21 P C 1.993 179.376 177.300 0.138 0.000 1.145 21 P CA 1.160 64.341 63.100 0.134 0.000 0.795 21 P CB 0.425 32.171 31.700 0.076 0.000 0.775 22 I N -0.913 119.742 120.570 0.141 0.000 2.850 22 I HA -0.219 3.943 4.170 -0.013 0.000 0.266 22 I C 1.779 177.971 176.117 0.124 0.000 1.257 22 I CA 0.622 61.990 61.300 0.114 0.000 1.465 22 I CB -0.189 37.868 38.000 0.096 0.000 1.091 22 I HN -0.064 nan 8.210 nan 0.000 0.467 23 A N 0.337 123.261 122.820 0.173 0.000 2.024 23 A HA -0.213 4.100 4.320 -0.013 0.000 0.220 23 A C 2.005 179.660 177.584 0.119 0.000 1.164 23 A CA 1.376 53.521 52.037 0.179 0.000 0.643 23 A CB -0.288 18.874 19.000 0.271 0.000 0.806 23 A HN 0.400 nan 8.150 nan 0.000 0.451 24 K N -0.016 120.445 120.400 0.102 0.000 2.570 24 K HA 0.217 4.529 4.320 -0.013 0.000 0.210 24 K C 0.821 177.449 176.600 0.047 0.000 1.048 24 K CA 0.049 56.365 56.287 0.049 0.000 1.167 24 K CB 0.361 32.876 32.500 0.025 0.000 0.892 24 K HN 0.421 nan 8.250 nan 0.000 0.480 25 G N 0.623 109.461 108.800 0.063 0.000 2.653 25 G HA2 -0.024 3.928 3.960 -0.013 0.000 0.265 25 G HA3 -0.024 3.928 3.960 -0.013 0.000 0.265 25 G C 0.545 175.478 174.900 0.055 0.000 1.237 25 G CA -0.352 44.783 45.100 0.058 0.000 0.946 25 G HN 0.118 nan 8.290 nan 0.000 0.522 26 E N -0.572 119.661 120.200 0.055 0.000 2.435 26 E HA -0.032 4.310 4.350 -0.013 0.000 0.195 26 E C 1.408 178.056 176.600 0.079 0.000 1.029 26 E CA 0.365 56.799 56.400 0.057 0.000 0.865 26 E CB 0.252 29.981 29.700 0.049 0.000 0.833 26 E HN 0.663 nan 8.360 nan 0.000 0.510 27 R N 0.543 121.102 120.500 0.098 0.000 2.795 27 R HA 0.248 4.580 4.340 -0.013 0.000 0.320 27 R C -0.158 176.246 176.300 0.175 0.000 1.223 27 R CA -0.416 55.770 56.100 0.143 0.000 1.305 27 R CB 0.318 30.705 30.300 0.145 0.000 1.318 27 R HN -0.226 nan 8.270 nan 0.000 0.636 28 Q N 0.988 120.877 119.800 0.148 0.000 2.340 28 Q HA 0.316 4.649 4.340 -0.013 0.000 0.249 28 Q C -0.436 175.672 176.000 0.180 0.000 0.957 28 Q CA 0.074 55.966 55.803 0.148 0.000 0.882 28 Q CB 1.931 30.730 28.738 0.101 0.000 1.235 28 Q HN 0.319 nan 8.270 nan 0.000 0.439 29 S N 2.460 118.266 115.700 0.177 0.000 2.566 29 S HA 0.656 5.118 4.470 -0.013 0.000 0.298 29 S C -2.309 172.284 174.600 -0.012 0.000 1.083 29 S CA -1.133 57.128 58.200 0.101 0.000 0.978 29 S CB 2.062 65.350 63.200 0.148 0.000 1.073 29 S HN 0.448 nan 8.310 nan 0.000 0.491 30 P HA 0.555 nan 4.420 nan 0.000 0.293 30 P C -0.965 176.186 177.300 -0.249 0.000 1.304 30 P CA -0.481 62.324 63.100 -0.492 0.000 0.767 30 P CB 0.575 31.759 31.700 -0.861 0.000 1.247 31 V N -4.563 115.191 119.914 -0.267 0.000 3.130 31 V HA 0.575 4.687 4.120 -0.013 0.000 0.310 31 V C -0.911 175.099 176.094 -0.141 0.000 1.158 31 V CA -1.081 61.099 62.300 -0.200 0.000 1.029 31 V CB 1.458 33.069 31.823 -0.353 0.000 1.057 31 V HN 0.438 nan 8.190 nan 0.000 0.436 32 D N 0.760 121.072 120.400 -0.146 0.000 2.256 32 D HA 0.463 5.095 4.640 -0.013 0.000 0.250 32 D C -0.411 175.771 176.300 -0.198 0.000 1.093 32 D CA -0.170 53.750 54.000 -0.133 0.000 0.882 32 D CB 1.068 41.798 40.800 -0.116 0.000 1.185 32 D HN 0.647 nan 8.370 nan 0.000 0.437 33 I N 3.468 123.892 120.570 -0.243 0.000 2.291 33 I HA 0.106 4.269 4.170 -0.013 0.000 0.292 33 I C 0.093 175.999 176.117 -0.351 0.000 1.064 33 I CA -0.511 60.543 61.300 -0.410 0.000 1.269 33 I CB 0.800 38.369 38.000 -0.718 0.000 1.418 33 I HN 0.361 nan 8.210 nan 0.000 0.485 34 D N 5.263 125.509 120.400 -0.257 0.000 2.336 34 D HA 0.010 4.643 4.640 -0.013 0.000 0.249 34 D C 1.396 177.583 176.300 -0.187 0.000 1.213 34 D CA -0.129 53.773 54.000 -0.163 0.000 0.870 34 D CB 1.296 42.044 40.800 -0.087 0.000 1.076 34 D HN 0.644 nan 8.370 nan 0.000 0.483 35 T N 1.287 115.706 114.554 -0.226 0.000 3.035 35 T HA -0.134 4.208 4.350 -0.013 0.000 0.268 35 T C 1.335 175.902 174.700 -0.223 0.000 1.109 35 T CA 0.878 62.865 62.100 -0.188 0.000 1.119 35 T CB -0.183 68.602 68.868 -0.139 0.000 0.900 35 T HN 0.464 nan 8.240 nan 0.000 0.503 36 H N 0.152 119.241 119.070 0.031 0.000 2.548 36 H HA 0.258 4.807 4.556 -0.012 0.000 0.265 36 H C 1.488 176.826 175.328 0.016 0.000 0.969 36 H CA 0.809 56.874 56.048 0.028 0.000 1.155 36 H CB 0.309 30.079 29.762 0.015 0.000 1.394 36 H HN 0.402 nan 8.280 nan 0.000 0.570 37 T N -0.180 114.416 114.554 0.070 0.000 2.985 37 T HA 0.290 4.632 4.350 -0.013 0.000 0.254 37 T C 0.952 175.668 174.700 0.027 0.000 1.021 37 T CA 0.050 62.175 62.100 0.042 0.000 0.957 37 T CB 0.310 69.191 68.868 0.022 0.000 1.047 37 T HN 0.303 nan 8.240 nan 0.000 0.511 38 A N 2.073 124.907 122.820 0.023 0.000 2.477 38 A HA 0.421 4.733 4.320 -0.013 0.000 0.246 38 A C 0.374 177.996 177.584 0.062 0.000 1.078 38 A CA 0.069 52.141 52.037 0.057 0.000 0.770 38 A CB 0.237 19.323 19.000 0.144 0.000 1.011 38 A HN -0.006 nan 8.150 nan 0.000 0.494 39 K N 2.270 122.704 120.400 0.057 0.000 2.253 39 K HA 0.169 4.482 4.320 -0.013 0.000 0.277 39 K C -0.916 175.697 176.600 0.022 0.000 1.053 39 K CA -0.350 55.960 56.287 0.039 0.000 0.892 39 K CB 0.515 33.028 32.500 0.023 0.000 1.102 39 K HN 0.660 nan 8.250 nan 0.000 0.469 40 Y N 3.139 123.381 120.300 -0.097 0.000 2.620 40 Y HA 0.001 4.543 4.550 -0.013 0.000 0.330 40 Y C -0.212 175.631 175.900 -0.095 0.000 1.186 40 Y CA -0.012 57.996 58.100 -0.153 0.000 1.467 40 Y CB 0.464 38.828 38.460 -0.160 0.000 1.262 40 Y HN 0.497 nan 8.280 nan 0.000 0.550 41 D N 8.678 128.633 120.400 -0.742 0.000 2.473 41 D HA 0.270 4.903 4.640 -0.013 0.000 0.253 41 D C -2.400 173.444 176.300 -0.761 0.000 1.233 41 D CA -2.426 51.219 54.000 -0.593 0.000 0.908 41 D CB 1.750 42.398 40.800 -0.254 0.000 1.170 41 D HN 0.377 nan 8.370 nan 0.000 0.558 42 P HA -0.048 nan 4.420 nan 0.000 0.242 42 P C 0.918 178.092 177.300 -0.211 0.000 1.197 42 P CA 0.343 63.154 63.100 -0.482 0.000 0.765 42 P CB 0.258 31.803 31.700 -0.258 0.000 0.936 43 S N -0.970 114.615 115.700 -0.192 0.000 2.528 43 S HA 0.054 4.517 4.470 -0.013 0.000 0.219 43 S C 0.853 175.413 174.600 -0.066 0.000 0.985 43 S CA -0.312 57.830 58.200 -0.097 0.000 0.914 43 S CB -0.857 62.298 63.200 -0.075 0.000 0.776 43 S HN 0.046 nan 8.310 nan 0.000 0.526 44 L N 2.751 123.920 121.223 -0.090 0.000 2.360 44 L HA 0.297 4.629 4.340 -0.013 0.000 0.276 44 L C 0.372 177.259 176.870 0.028 0.000 1.121 44 L CA -0.326 54.510 54.840 -0.006 0.000 0.845 44 L CB 0.792 42.841 42.059 -0.017 0.000 1.143 44 L HN 0.210 nan 8.230 nan 0.000 0.452 45 K N 4.126 124.563 120.400 0.061 0.000 2.107 45 K HA 0.351 4.664 4.320 -0.013 0.000 0.251 45 K C -2.290 174.383 176.600 0.122 0.000 1.012 45 K CA -1.668 54.654 56.287 0.057 0.000 0.920 45 K CB 0.211 32.725 32.500 0.024 0.000 1.033 45 K HN 0.285 nan 8.250 nan 0.000 0.478 46 P HA 0.082 nan 4.420 nan 0.000 0.272 46 P C -0.443 176.889 177.300 0.054 0.000 1.223 46 P CA -0.171 62.992 63.100 0.105 0.000 0.784 46 P CB 0.474 32.200 31.700 0.043 0.000 0.923 47 L N 0.919 122.169 121.223 0.044 0.000 2.436 47 L HA 0.305 4.638 4.340 -0.013 0.000 0.265 47 L C 0.825 177.627 176.870 -0.112 0.000 1.168 47 L CA 0.121 54.895 54.840 -0.110 0.000 0.815 47 L CB 0.708 42.658 42.059 -0.182 0.000 1.109 47 L HN 0.361 nan 8.230 nan 0.000 0.462 48 S N 1.519 117.127 115.700 -0.153 0.000 2.640 48 S HA 0.509 4.971 4.470 -0.013 0.000 0.320 48 S C -0.838 173.629 174.600 -0.222 0.000 1.097 48 S CA -0.573 57.538 58.200 -0.149 0.000 1.092 48 S CB 1.036 64.169 63.200 -0.111 0.000 0.988 48 S HN 0.258 nan 8.310 nan 0.000 0.470 49 V N 5.179 124.932 119.914 -0.269 0.000 2.313 49 V HA 0.439 4.551 4.120 -0.013 0.000 0.278 49 V C -0.302 175.548 176.094 -0.407 0.000 1.017 49 V CA -0.560 61.459 62.300 -0.469 0.000 0.823 49 V CB 1.369 32.844 31.823 -0.579 0.000 1.010 49 V HN 0.875 nan 8.190 nan 0.000 0.443 50 S N 5.376 120.905 115.700 -0.284 0.000 2.528 50 S HA 0.480 4.943 4.470 -0.013 0.000 0.303 50 S C -0.284 174.381 174.600 0.108 0.000 1.123 50 S CA -0.404 57.741 58.200 -0.092 0.000 1.138 50 S CB 0.275 63.459 63.200 -0.025 0.000 0.984 50 S HN 0.639 nan 8.310 nan 0.000 0.474 51 Y N 1.697 121.983 120.300 -0.023 0.000 2.612 51 Y HA 0.133 4.677 4.550 -0.010 0.000 0.250 51 Y C 1.636 177.534 175.900 -0.002 0.000 1.175 51 Y CA -1.520 56.569 58.100 -0.018 0.000 1.205 51 Y CB -0.220 38.221 38.460 -0.030 0.000 1.201 51 Y HN 0.601 nan 8.280 nan 0.000 0.532 52 D N -0.684 119.796 120.400 0.133 0.000 2.310 52 D HA -0.155 4.477 4.640 -0.013 0.000 0.212 52 D C 0.705 177.050 176.300 0.075 0.000 0.965 52 D CA 1.008 55.056 54.000 0.079 0.000 0.879 52 D CB 0.088 40.913 40.800 0.042 0.000 0.921 52 D HN 0.326 nan 8.370 nan 0.000 0.510 53 Q N 0.191 120.044 119.800 0.088 0.000 2.172 53 Q HA 0.368 4.701 4.340 -0.013 0.000 0.217 53 Q C 0.228 176.288 176.000 0.099 0.000 0.832 53 Q CA -0.309 55.540 55.803 0.077 0.000 1.010 53 Q CB 1.260 30.036 28.738 0.062 0.000 1.133 53 Q HN 0.256 nan 8.270 nan 0.000 0.489 54 A N 1.317 124.208 122.820 0.119 0.000 2.565 54 A HA 0.183 4.495 4.320 -0.013 0.000 0.237 54 A C 0.127 177.847 177.584 0.226 0.000 1.053 54 A CA 0.673 52.818 52.037 0.180 0.000 0.755 54 A CB 0.217 19.307 19.000 0.150 0.000 0.980 54 A HN 0.086 nan 8.150 nan 0.000 0.506 55 T N 2.702 117.433 114.554 0.295 0.000 2.977 55 T HA 0.437 4.780 4.350 -0.013 0.000 0.346 55 T C 0.153 174.896 174.700 0.072 0.000 1.140 55 T CA -0.107 62.090 62.100 0.161 0.000 1.040 55 T CB 0.386 69.315 68.868 0.101 0.000 1.046 55 T HN 0.883 nan 8.240 nan 0.000 0.494 56 S N 3.188 118.798 115.700 -0.151 0.000 2.584 56 S HA 0.562 5.024 4.470 -0.013 0.000 0.273 56 S C 0.873 175.321 174.600 -0.254 0.000 1.311 56 S CA -0.870 56.974 58.200 -0.594 0.000 1.034 56 S CB 1.152 63.999 63.200 -0.588 0.000 0.939 56 S HN 0.560 nan 8.310 nan 0.000 0.513 57 L N 0.351 121.427 121.223 -0.246 0.000 2.588 57 L HA 0.484 4.817 4.340 -0.013 0.000 0.194 57 L C 1.215 178.051 176.870 -0.056 0.000 1.070 57 L CA 0.043 54.816 54.840 -0.111 0.000 0.852 57 L CB 0.133 42.147 42.059 -0.076 0.000 1.199 57 L HN 0.607 nan 8.230 nan 0.000 0.486 58 R N -0.282 120.177 120.500 -0.069 0.000 2.764 58 R HA 0.586 4.918 4.340 -0.013 0.000 0.270 58 R C -1.888 174.360 176.300 -0.085 0.000 1.014 58 R CA -0.622 55.460 56.100 -0.031 0.000 0.904 58 R CB 3.065 33.330 30.300 -0.058 0.000 1.236 58 R HN -0.023 nan 8.270 nan 0.000 0.466 59 I N 3.198 123.699 120.570 -0.115 0.000 2.465 59 I HA 0.479 4.641 4.170 -0.013 0.000 0.291 59 I C -1.778 174.246 176.117 -0.156 0.000 1.014 59 I CA -0.991 60.166 61.300 -0.239 0.000 1.093 59 I CB 1.658 39.338 38.000 -0.534 0.000 1.267 59 I HN 0.546 nan 8.210 nan 0.000 0.431 60 L N 7.902 129.057 121.223 -0.113 0.000 2.431 60 L HA 0.552 4.884 4.340 -0.013 0.000 0.266 60 L C -1.382 175.462 176.870 -0.044 0.000 0.978 60 L CA -0.321 54.470 54.840 -0.082 0.000 0.822 60 L CB 1.789 43.800 42.059 -0.080 0.000 1.310 60 L HN 0.621 nan 8.230 nan 0.000 0.409 61 N N 2.643 121.314 118.700 -0.048 0.000 2.414 61 N HA 0.183 4.915 4.740 -0.013 0.000 0.256 61 N C -0.204 175.266 175.510 -0.066 0.000 1.029 61 N CA -0.143 52.894 53.050 -0.021 0.000 0.948 61 N CB 0.822 39.294 38.487 -0.024 0.000 1.102 61 N HN 0.822 nan 8.380 nan 0.000 0.496 62 N N 2.963 121.583 118.700 -0.133 0.000 2.230 62 N HA 0.178 4.910 4.740 -0.013 0.000 0.202 62 N C 0.995 176.364 175.510 -0.234 0.000 1.119 62 N CA 0.298 53.216 53.050 -0.220 0.000 0.851 62 N CB 0.198 38.487 38.487 -0.329 0.000 0.990 62 N HN 0.652 nan 8.380 nan 0.000 0.497 63 G N 0.540 109.277 108.800 -0.105 0.000 2.217 63 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.246 63 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.246 63 G C 0.621 175.630 174.900 0.181 0.000 0.990 63 G CA 0.518 45.632 45.100 0.023 0.000 0.627 63 G HN 0.731 nan 8.290 nan 0.000 0.522 64 H N -1.493 117.683 119.070 0.177 0.000 3.622 64 H HA 0.712 5.278 4.556 0.017 0.000 0.259 64 H C 0.730 176.214 175.328 0.260 0.000 1.145 64 H CA 0.851 57.097 56.048 0.329 0.000 1.178 64 H CB 0.387 30.294 29.762 0.242 0.000 1.542 64 H HN 1.442 nan 8.280 nan 0.000 0.586 65 A N 1.251 124.121 122.820 0.084 0.000 2.483 65 A HA 0.482 4.794 4.320 -0.013 0.000 0.306 65 A C -2.025 175.625 177.584 0.110 0.000 1.137 65 A CA -0.678 51.419 52.037 0.101 0.000 0.626 65 A CB 0.416 19.414 19.000 -0.004 0.000 1.352 65 A HN 0.239 nan 8.150 nan 0.000 0.508 66 F N 0.261 120.262 119.950 0.085 0.000 2.467 66 F HA 0.745 5.253 4.527 -0.033 0.000 0.336 66 F C -0.485 175.292 175.800 -0.039 0.000 1.123 66 F CA -0.842 57.129 58.000 -0.048 0.000 0.964 66 F CB 1.092 40.009 39.000 -0.138 0.000 1.136 66 F HN 0.486 nan 8.300 nan 0.000 0.447 67 N N 2.238 120.946 118.700 0.013 0.000 2.399 67 N HA 0.564 5.296 4.740 -0.013 0.000 0.295 67 N C -1.540 173.861 175.510 -0.182 0.000 1.048 67 N CA -1.056 51.943 53.050 -0.085 0.000 0.886 67 N CB 2.636 41.080 38.487 -0.072 0.000 1.185 67 N HN 0.433 nan 8.380 nan 0.000 0.487 68 V N 2.240 121.908 119.914 -0.410 0.000 2.350 68 V HA 0.175 4.288 4.120 -0.013 0.000 0.276 68 V C -0.088 175.811 176.094 -0.325 0.000 1.028 68 V CA -0.367 61.601 62.300 -0.553 0.000 0.860 68 V CB 0.808 31.967 31.823 -1.106 0.000 0.990 68 V HN 0.668 nan 8.190 nan 0.000 0.453 69 E N 4.088 124.144 120.200 -0.240 0.000 2.214 69 E HA 0.625 4.968 4.350 -0.013 0.000 0.274 69 E C -1.311 175.152 176.600 -0.228 0.000 0.977 69 E CA -0.385 55.959 56.400 -0.094 0.000 0.827 69 E CB 1.873 31.527 29.700 -0.077 0.000 1.130 69 E HN 0.481 nan 8.360 nan 0.000 0.394 70 F N 0.434 120.376 119.950 -0.014 0.000 2.598 70 F HA 0.199 4.718 4.527 -0.013 0.000 0.327 70 F C 0.180 176.001 175.800 0.035 0.000 1.057 70 F CA -1.062 56.950 58.000 0.019 0.000 0.957 70 F CB 1.221 40.228 39.000 0.011 0.000 1.278 70 F HN 0.302 nan 8.300 nan 0.000 0.484 71 D N 1.173 121.702 120.400 0.214 0.000 2.325 71 D HA 0.109 4.741 4.640 -0.013 0.000 0.251 71 D C -0.259 176.157 176.300 0.193 0.000 1.196 71 D CA -0.212 53.881 54.000 0.156 0.000 0.866 71 D CB 0.445 41.312 40.800 0.111 0.000 1.101 71 D HN 0.515 nan 8.370 nan 0.000 0.476 72 D N 1.271 121.800 120.400 0.216 0.000 2.643 72 D HA -0.031 4.601 4.640 -0.013 0.000 0.244 72 D C 0.671 177.135 176.300 0.274 0.000 1.257 72 D CA -0.265 53.891 54.000 0.261 0.000 0.831 72 D CB -0.303 40.760 40.800 0.439 0.000 1.043 72 D HN 0.180 nan 8.370 nan 0.000 0.488 73 S N -1.171 114.639 115.700 0.183 0.000 2.558 73 S HA 0.092 4.554 4.470 -0.013 0.000 0.217 73 S C 0.643 175.319 174.600 0.128 0.000 0.975 73 S CA -0.010 58.288 58.200 0.163 0.000 0.912 73 S CB 0.081 63.349 63.200 0.114 0.000 0.776 73 S HN 0.312 nan 8.310 nan 0.000 0.526 74 Q N -0.310 119.550 119.800 0.100 0.000 2.707 74 Q HA 0.327 4.660 4.340 -0.013 0.000 0.307 74 Q C -1.954 174.059 176.000 0.021 0.000 0.934 74 Q CA -0.962 54.874 55.803 0.055 0.000 0.753 74 Q CB 0.797 29.565 28.738 0.049 0.000 1.478 74 Q HN 0.048 nan 8.270 nan 0.000 0.458 75 D N 1.407 121.806 120.400 -0.002 0.000 2.608 75 D HA 0.120 4.752 4.640 -0.013 0.000 0.224 75 D C 0.072 176.379 176.300 0.012 0.000 1.123 75 D CA 0.412 54.400 54.000 -0.021 0.000 1.030 75 D CB 0.442 41.219 40.800 -0.038 0.000 1.093 75 D HN 0.288 nan 8.370 nan 0.000 0.497 76 K N 0.228 120.646 120.400 0.031 0.000 2.214 76 K HA 0.243 4.556 4.320 -0.013 0.000 0.201 76 K C 0.526 177.172 176.600 0.075 0.000 1.049 76 K CA 0.320 56.641 56.287 0.057 0.000 0.978 76 K CB 0.673 33.219 32.500 0.077 0.000 0.842 76 K HN 0.168 nan 8.250 nan 0.000 0.474 77 A N 1.672 124.532 122.820 0.067 0.000 2.363 77 A HA 0.497 4.809 4.320 -0.013 0.000 0.296 77 A C -0.712 176.978 177.584 0.177 0.000 1.237 77 A CA -0.674 51.439 52.037 0.127 0.000 0.773 77 A CB 0.701 19.627 19.000 -0.125 0.000 1.153 77 A HN 0.019 nan 8.150 nan 0.000 0.473 78 V N 0.383 120.427 119.914 0.217 0.000 3.040 78 V HA 0.901 5.013 4.120 -0.013 0.000 0.312 78 V C -0.971 175.160 176.094 0.062 0.000 1.115 78 V CA -1.032 61.348 62.300 0.134 0.000 0.998 78 V CB 1.696 33.531 31.823 0.021 0.000 1.042 78 V HN 0.926 nan 8.190 nan 0.000 0.433 79 L N 3.224 124.441 121.223 -0.011 0.000 2.341 79 L HA 0.890 5.223 4.340 -0.013 0.000 0.278 79 L C -0.317 176.466 176.870 -0.146 0.000 1.005 79 L CA -0.003 54.706 54.840 -0.219 0.000 0.818 79 L CB 1.449 43.169 42.059 -0.564 0.000 1.259 79 L HN 1.103 nan 8.230 nan 0.000 0.418 80 K N 3.076 123.376 120.400 -0.167 0.000 2.507 80 K HA 0.925 5.238 4.320 -0.013 0.000 0.284 80 K C -0.115 176.397 176.600 -0.147 0.000 1.038 80 K CA -0.561 55.659 56.287 -0.112 0.000 0.903 80 K CB 0.951 33.420 32.500 -0.053 0.000 1.531 80 K HN 1.013 nan 8.250 nan 0.000 0.430 81 G N -0.510 108.227 108.800 -0.104 0.000 2.645 81 G HA2 0.164 4.116 3.960 -0.013 0.000 0.239 81 G HA3 0.164 4.116 3.960 -0.013 0.000 0.239 81 G C 0.575 175.396 174.900 -0.130 0.000 1.331 81 G CA 0.428 45.473 45.100 -0.091 0.000 0.890 81 G HN 1.865 nan 8.290 nan 0.000 0.572 82 G N -1.131 107.622 108.800 -0.079 0.000 2.547 82 G HA2 0.016 3.968 3.960 -0.013 0.000 0.271 82 G HA3 0.016 3.968 3.960 -0.013 0.000 0.271 82 G C -0.533 174.352 174.900 -0.025 0.000 1.209 82 G CA 1.386 46.436 45.100 -0.083 0.000 0.959 82 G HN 1.573 nan 8.290 nan 0.000 0.563 83 P HA 0.247 nan 4.420 nan 0.000 0.249 83 P C 0.710 177.963 177.300 -0.078 0.000 1.229 83 P CA 0.311 63.395 63.100 -0.027 0.000 0.788 83 P CB -0.007 31.690 31.700 -0.006 0.000 1.072 84 L N 0.691 121.827 121.223 -0.144 0.000 2.375 84 L HA 0.330 4.663 4.340 -0.013 0.000 0.271 84 L C 0.222 177.083 176.870 -0.015 0.000 1.107 84 L CA -0.330 54.429 54.840 -0.134 0.000 0.806 84 L CB 0.476 42.347 42.059 -0.315 0.000 1.146 84 L HN -0.206 nan 8.230 nan 0.000 0.447 85 D N 2.581 123.024 120.400 0.071 0.000 2.425 85 D HA 0.566 5.198 4.640 -0.013 0.000 0.240 85 D C 0.342 176.715 176.300 0.123 0.000 1.080 85 D CA 0.160 54.202 54.000 0.070 0.000 0.836 85 D CB 1.943 42.771 40.800 0.046 0.000 1.125 85 D HN 0.784 nan 8.370 nan 0.000 0.525 86 G N 1.759 110.595 108.800 0.061 0.000 2.592 86 G HA2 -0.118 3.835 3.960 -0.013 0.000 0.684 86 G HA3 -0.118 3.835 3.960 -0.013 0.000 0.684 86 G C -0.598 174.346 174.900 0.074 0.000 1.291 86 G CA -0.983 44.119 45.100 0.004 0.000 0.891 86 G HN 0.409 nan 8.290 nan 0.000 0.544 87 T N 0.807 115.330 114.554 -0.052 0.000 2.829 87 T HA 0.624 4.967 4.350 -0.013 0.000 0.282 87 T C -1.022 173.589 174.700 -0.148 0.000 0.990 87 T CA 0.108 62.184 62.100 -0.039 0.000 1.028 87 T CB 1.075 69.883 68.868 -0.100 0.000 0.951 87 T HN 0.485 nan 8.240 nan 0.000 0.460 88 Y N 1.653 121.848 120.300 -0.175 0.000 2.331 88 Y HA 0.473 5.014 4.550 -0.014 0.000 0.334 88 Y C 0.672 176.477 175.900 -0.159 0.000 0.960 88 Y CA -1.061 56.931 58.100 -0.179 0.000 1.130 88 Y CB 1.262 39.643 38.460 -0.132 0.000 1.164 88 Y HN 0.373 nan 8.280 nan 0.000 0.458 89 R N 2.457 122.778 120.500 -0.299 0.000 2.349 89 R HA 0.411 4.743 4.340 -0.013 0.000 0.299 89 R C -0.990 175.231 176.300 -0.131 0.000 1.027 89 R CA -1.120 54.799 56.100 -0.302 0.000 0.958 89 R CB 1.105 30.989 30.300 -0.694 0.000 1.047 89 R HN 0.555 nan 8.270 nan 0.000 0.468 90 L N 4.748 125.936 121.223 -0.059 0.000 2.410 90 L HA 0.124 4.456 4.340 -0.013 0.000 0.273 90 L C 0.466 177.283 176.870 -0.088 0.000 1.144 90 L CA 0.781 55.433 54.840 -0.313 0.000 0.863 90 L CB 0.612 42.357 42.059 -0.523 0.000 1.140 90 L HN 0.803 nan 8.230 nan 0.000 0.463 91 I N 2.641 123.228 120.570 0.028 0.000 3.194 91 I HA 0.154 4.316 4.170 -0.013 0.000 0.271 91 I C -0.199 176.011 176.117 0.156 0.000 1.150 91 I CA 0.115 61.524 61.300 0.182 0.000 1.440 91 I CB 0.313 38.476 38.000 0.271 0.000 1.276 91 I HN 0.889 nan 8.210 nan 0.000 0.457 92 Q N 0.323 120.180 119.800 0.095 0.000 2.633 92 Q HA 0.390 4.722 4.340 -0.013 0.000 0.289 92 Q C -1.204 174.892 176.000 0.160 0.000 0.940 92 Q CA -0.785 55.115 55.803 0.162 0.000 0.785 92 Q CB 1.405 30.179 28.738 0.060 0.000 1.467 92 Q HN 0.174 nan 8.270 nan 0.000 0.401 93 F N -0.882 119.145 119.950 0.128 0.000 2.563 93 F HA 0.929 5.453 4.527 -0.006 0.000 0.316 93 F C -0.894 174.841 175.800 -0.108 0.000 1.076 93 F CA -0.569 57.398 58.000 -0.054 0.000 0.921 93 F CB 1.966 40.911 39.000 -0.091 0.000 1.209 93 F HN 0.844 nan 8.300 nan 0.000 0.462 94 H N 0.038 119.129 119.070 0.034 0.000 2.981 94 H HA 0.581 5.133 4.556 -0.007 0.000 0.327 94 H C -2.295 172.809 175.328 -0.373 0.000 1.342 94 H CA -1.173 54.742 56.048 -0.223 0.000 1.123 94 H CB 1.483 31.137 29.762 -0.180 0.000 1.851 94 H HN 0.662 nan 8.280 nan 0.000 0.531 95 F N -0.021 119.828 119.950 -0.169 0.000 2.618 95 F HA 0.502 5.017 4.527 -0.020 0.000 0.332 95 F C 0.276 176.043 175.800 -0.054 0.000 1.061 95 F CA -0.640 57.375 58.000 0.026 0.000 0.974 95 F CB 1.704 40.857 39.000 0.256 0.000 1.310 95 F HN 0.418 nan 8.300 nan 0.000 0.491 96 H N 0.083 119.485 119.070 0.553 0.000 2.667 96 H HA 0.327 4.877 4.556 -0.009 0.000 0.353 96 H C -1.503 174.129 175.328 0.506 0.000 1.072 96 H CA -0.900 55.328 56.048 0.301 0.000 1.214 96 H CB 1.954 31.835 29.762 0.200 0.000 1.600 96 H HN 0.807 nan 8.280 nan 0.000 0.527 97 W N 1.906 123.467 121.300 0.436 0.000 3.018 97 W HA 0.700 5.340 4.660 -0.033 0.000 0.352 97 W C -0.881 175.868 176.519 0.383 0.000 1.230 97 W CA -1.297 56.273 57.345 0.376 0.000 1.162 97 W CB 0.556 30.264 29.460 0.414 0.000 1.483 97 W HN 0.689 nan 8.180 nan 0.000 0.584 98 G N -0.288 108.810 108.800 0.498 0.000 2.820 98 G HA2 0.430 4.382 3.960 -0.013 0.000 0.291 98 G HA3 0.430 4.382 3.960 -0.013 0.000 0.291 98 G C 0.201 175.333 174.900 0.387 0.000 1.323 98 G CA -0.416 44.930 45.100 0.410 0.000 1.055 98 G HN 0.975 nan 8.290 nan 0.000 0.520 99 S N -1.528 114.353 115.700 0.301 0.000 2.496 99 S HA 0.279 4.741 4.470 -0.013 0.000 0.224 99 S C 0.662 175.372 174.600 0.183 0.000 0.996 99 S CA 0.215 58.554 58.200 0.231 0.000 0.927 99 S CB -0.338 62.974 63.200 0.188 0.000 0.774 99 S HN 0.320 nan 8.310 nan 0.000 0.524 100 L N 0.142 121.469 121.223 0.173 0.000 2.409 100 L HA 0.480 4.812 4.340 -0.013 0.000 0.255 100 L C -0.132 176.798 176.870 0.101 0.000 1.027 100 L CA -0.923 53.987 54.840 0.116 0.000 0.834 100 L CB 1.398 43.513 42.059 0.093 0.000 1.426 100 L HN -0.221 nan 8.230 nan 0.000 0.411 101 D N 0.884 121.322 120.400 0.063 0.000 2.263 101 D HA -0.084 4.549 4.640 -0.013 0.000 0.208 101 D C 1.699 178.011 176.300 0.020 0.000 0.971 101 D CA 1.407 55.434 54.000 0.044 0.000 0.867 101 D CB 0.061 40.876 40.800 0.024 0.000 0.929 101 D HN 0.782 nan 8.370 nan 0.000 0.492 102 G N -0.322 108.480 108.800 0.005 0.000 2.985 102 G HA2 0.008 3.960 3.960 -0.013 0.000 0.209 102 G HA3 0.008 3.960 3.960 -0.013 0.000 0.209 102 G C 0.409 175.260 174.900 -0.082 0.000 1.165 102 G CA -0.042 45.032 45.100 -0.043 0.000 0.776 102 G HN 0.366 nan 8.290 nan 0.000 0.541 103 Q N -3.267 116.499 119.800 -0.056 0.000 2.534 103 Q HA 0.601 4.933 4.340 -0.013 0.000 0.290 103 Q C 0.097 176.017 176.000 -0.135 0.000 0.991 103 Q CA -0.462 55.228 55.803 -0.188 0.000 0.783 103 Q CB 1.491 30.135 28.738 -0.157 0.000 1.470 103 Q HN 0.378 nan 8.270 nan 0.000 0.406 104 G N 0.565 109.099 108.800 -0.442 0.000 3.345 104 G HA2 -0.158 3.795 3.960 -0.013 0.000 0.199 104 G HA3 -0.158 3.795 3.960 -0.013 0.000 0.199 104 G C 0.051 174.912 174.900 -0.066 0.000 1.057 104 G CA 0.094 45.106 45.100 -0.147 0.000 0.865 104 G HN 1.141 nan 8.290 nan 0.000 0.449 105 S N 0.716 116.395 115.700 -0.035 0.000 2.614 105 S HA 0.593 5.055 4.470 -0.013 0.000 0.265 105 S C 1.028 175.649 174.600 0.036 0.000 1.303 105 S CA 0.225 58.537 58.200 0.186 0.000 1.000 105 S CB 1.843 65.314 63.200 0.451 0.000 0.935 105 S HN 0.259 nan 8.310 nan 0.000 0.551 106 Q N 0.817 120.700 119.800 0.139 0.000 2.063 106 Q HA 0.084 4.416 4.340 -0.013 0.000 0.194 106 Q C 0.140 176.084 176.000 -0.093 0.000 0.974 106 Q CA 1.143 56.940 55.803 -0.010 0.000 0.827 106 Q CB -0.622 28.066 28.738 -0.084 0.000 0.902 106 Q HN 0.838 nan 8.270 nan 0.000 0.462 107 H N 0.756 119.917 119.070 0.151 0.000 2.679 107 H HA 0.190 4.738 4.556 -0.013 0.000 0.369 107 H C 0.082 175.553 175.328 0.239 0.000 1.178 107 H CA 0.616 56.763 56.048 0.164 0.000 1.419 107 H CB 0.684 30.562 29.762 0.192 0.000 1.458 107 H HN 0.128 nan 8.280 nan 0.000 0.605 108 T N -1.252 113.407 114.554 0.174 0.000 2.906 108 T HA 0.591 4.933 4.350 -0.013 0.000 0.295 108 T C -0.909 173.747 174.700 -0.073 0.000 1.061 108 T CA -1.028 61.067 62.100 -0.008 0.000 1.000 108 T CB 1.214 70.026 68.868 -0.094 0.000 1.103 108 T HN 0.281 nan 8.240 nan 0.000 0.486 109 V N 2.572 122.389 119.914 -0.162 0.000 2.326 109 V HA 0.358 4.470 4.120 -0.013 0.000 0.281 109 V C -0.472 175.524 176.094 -0.163 0.000 1.015 109 V CA -0.626 61.556 62.300 -0.197 0.000 0.823 109 V CB 0.658 32.400 31.823 -0.134 0.000 1.009 109 V HN 1.118 nan 8.190 nan 0.000 0.436 110 D N 4.928 125.231 120.400 -0.162 0.000 2.689 110 D HA -0.173 4.460 4.640 -0.013 0.000 0.237 110 D C 1.043 177.281 176.300 -0.102 0.000 1.148 110 D CA 0.878 54.814 54.000 -0.107 0.000 0.656 110 D CB -0.433 40.325 40.800 -0.070 0.000 1.050 110 D HN 0.827 nan 8.370 nan 0.000 0.426 111 K N -2.727 117.604 120.400 -0.116 0.000 3.529 111 K HA -0.270 4.042 4.320 -0.013 0.000 0.313 111 K C 0.547 177.054 176.600 -0.155 0.000 1.316 111 K CA 1.233 57.450 56.287 -0.117 0.000 0.988 111 K CB -1.394 31.054 32.500 -0.087 0.000 1.252 111 K HN 0.559 nan 8.250 nan 0.000 0.438 112 K N 2.430 122.712 120.400 -0.197 0.000 2.379 112 K HA 0.089 4.401 4.320 -0.013 0.000 0.284 112 K C -0.098 176.286 176.600 -0.359 0.000 1.044 112 K CA 0.117 56.227 56.287 -0.295 0.000 0.974 112 K CB 0.542 32.814 32.500 -0.380 0.000 0.962 112 K HN -0.009 nan 8.250 nan 0.000 0.474 113 K N 3.435 123.623 120.400 -0.353 0.000 2.123 113 K HA 0.214 4.527 4.320 -0.013 0.000 0.259 113 K C -0.699 175.653 176.600 -0.413 0.000 0.960 113 K CA -0.667 55.434 56.287 -0.311 0.000 0.872 113 K CB 0.964 33.288 32.500 -0.294 0.000 1.079 113 K HN 0.388 nan 8.250 nan 0.000 0.440 114 Y N -0.407 119.805 120.300 -0.147 0.000 2.519 114 Y HA 0.204 4.746 4.550 -0.014 0.000 0.324 114 Y C 1.399 177.308 175.900 0.014 0.000 1.214 114 Y CA -0.273 57.795 58.100 -0.053 0.000 1.260 114 Y CB 1.271 39.751 38.460 0.033 0.000 1.311 114 Y HN 0.771 nan 8.280 nan 0.000 0.505 115 A N 0.934 123.905 122.820 0.251 0.000 1.972 115 A HA 0.319 4.631 4.320 -0.013 0.000 0.219 115 A C 0.842 178.583 177.584 0.262 0.000 1.169 115 A CA 1.782 53.929 52.037 0.182 0.000 0.635 115 A CB -0.544 18.537 19.000 0.133 0.000 0.810 115 A HN 0.766 nan 8.150 nan 0.000 0.446 116 A N -1.863 121.161 122.820 0.340 0.000 2.536 116 A HA 0.678 4.991 4.320 -0.013 0.000 0.293 116 A C -1.048 176.810 177.584 0.456 0.000 1.119 116 A CA -0.159 52.144 52.037 0.442 0.000 0.654 116 A CB 0.711 20.008 19.000 0.496 0.000 1.291 116 A HN 0.218 nan 8.150 nan 0.000 0.439 117 E N -0.025 120.458 120.200 0.471 0.000 2.287 117 E HA 0.473 4.816 4.350 -0.013 0.000 0.274 117 E C -1.977 174.750 176.600 0.212 0.000 0.896 117 E CA -0.633 55.958 56.400 0.317 0.000 0.788 117 E CB 1.635 31.488 29.700 0.256 0.000 1.244 117 E HN 0.743 nan 8.360 nan 0.000 0.408 118 L N 4.693 125.984 121.223 0.114 0.000 2.326 118 L HA 0.385 4.718 4.340 -0.013 0.000 0.278 118 L C -1.340 175.494 176.870 -0.060 0.000 1.092 118 L CA 0.090 54.793 54.840 -0.228 0.000 0.810 118 L CB 0.778 42.681 42.059 -0.259 0.000 1.153 118 L HN 0.622 nan 8.230 nan 0.000 0.439 119 H N 5.560 124.468 119.070 -0.270 0.000 2.708 119 H HA 0.442 4.990 4.556 -0.013 0.000 0.320 119 H C -1.057 174.152 175.328 -0.200 0.000 0.991 119 H CA -0.924 55.032 56.048 -0.154 0.000 1.243 119 H CB 1.227 30.939 29.762 -0.083 0.000 1.446 119 H HN 0.485 nan 8.280 nan 0.000 0.502 120 L N 4.509 125.768 121.223 0.060 0.000 2.255 120 L HA 0.257 4.589 4.340 -0.013 0.000 0.289 120 L C -0.310 176.565 176.870 0.008 0.000 1.046 120 L CA -0.642 54.219 54.840 0.035 0.000 0.816 120 L CB 1.046 43.154 42.059 0.082 0.000 1.197 120 L HN 0.343 nan 8.230 nan 0.000 0.427 121 V N 2.930 122.808 119.914 -0.060 0.000 2.407 121 V HA 0.382 4.494 4.120 -0.013 0.000 0.278 121 V C -0.461 175.585 176.094 -0.080 0.000 1.037 121 V CA -0.627 61.702 62.300 0.049 0.000 0.900 121 V CB 0.793 32.738 31.823 0.204 0.000 0.983 121 V HN 0.647 nan 8.190 nan 0.000 0.459 122 H N 3.502 122.679 119.070 0.178 0.000 2.690 122 H HA 0.656 5.206 4.556 -0.010 0.000 0.368 122 H C -0.714 174.846 175.328 0.386 0.000 1.150 122 H CA -0.772 55.407 56.048 0.219 0.000 1.174 122 H CB 1.521 31.365 29.762 0.136 0.000 1.684 122 H HN 0.777 nan 8.280 nan 0.000 0.538 123 W N 0.990 122.505 121.300 0.358 0.000 2.761 123 W HA 0.437 5.089 4.660 -0.013 0.000 0.340 123 W C -0.683 175.814 176.519 -0.038 0.000 1.072 123 W CA -0.927 56.544 57.345 0.210 0.000 1.215 123 W CB 0.966 30.548 29.460 0.204 0.000 1.420 123 W HN 0.449 nan 8.180 nan 0.000 0.519 124 N N 2.987 121.674 118.700 -0.020 0.000 2.416 124 N HA 0.010 4.743 4.740 -0.013 0.000 0.265 124 N C 0.640 176.049 175.510 -0.170 0.000 1.195 124 N CA 0.486 53.192 53.050 -0.573 0.000 0.943 124 N CB 0.779 38.999 38.487 -0.445 0.000 1.115 124 N HN 0.538 nan 8.380 nan 0.000 0.481 128 Y N 1.947 122.299 120.300 0.086 0.000 2.490 128 Y HA 0.320 4.862 4.550 -0.013 0.000 0.281 128 Y C 1.879 177.843 175.900 0.106 0.000 1.174 128 Y CA 0.822 58.970 58.100 0.079 0.000 1.295 128 Y CB 0.652 39.133 38.460 0.035 0.000 1.062 128 Y HN 0.493 nan 8.280 nan 0.000 0.522 129 G N 0.674 109.665 108.800 0.319 0.000 2.562 129 G HA2 -0.385 3.568 3.960 -0.013 0.000 0.241 129 G HA3 -0.385 3.568 3.960 -0.013 0.000 0.241 129 G C -0.009 174.961 174.900 0.117 0.000 1.120 129 G CA 0.928 46.180 45.100 0.253 0.000 0.673 129 G HN 0.547 nan 8.290 nan 0.000 0.519 130 D N -2.255 118.027 120.400 -0.197 0.000 2.599 130 D HA 0.568 5.201 4.640 -0.013 0.000 0.252 130 D C 0.591 176.336 176.300 -0.925 0.000 1.232 130 D CA -0.290 53.281 54.000 -0.715 0.000 0.819 130 D CB 0.058 40.677 40.800 -0.302 0.000 1.401 130 D HN 0.240 nan 8.370 nan 0.000 0.429 131 F N 1.111 120.286 119.950 -1.291 0.000 2.095 131 F HA 0.045 4.567 4.527 -0.008 0.000 0.298 131 F C 2.172 177.734 175.800 -0.396 0.000 1.104 131 F CA 2.481 59.933 58.000 -0.914 0.000 1.232 131 F CB -0.458 38.089 39.000 -0.754 0.000 0.987 131 F HN 0.525 nan 8.300 nan 0.000 0.475 132 G N 0.161 108.839 108.800 -0.203 0.000 2.450 132 G HA2 -0.231 3.722 3.960 -0.013 0.000 0.220 132 G HA3 -0.231 3.722 3.960 -0.013 0.000 0.220 132 G C 1.716 176.477 174.900 -0.231 0.000 1.130 132 G CA 0.737 45.735 45.100 -0.170 0.000 0.760 132 G HN 0.187 nan 8.290 nan 0.000 0.557 133 K N 0.766 121.033 120.400 -0.222 0.000 2.137 133 K HA 0.258 4.570 4.320 -0.013 0.000 0.202 133 K C 2.861 179.277 176.600 -0.308 0.000 1.052 133 K CA 0.917 57.090 56.287 -0.190 0.000 0.961 133 K CB -0.860 31.589 32.500 -0.085 0.000 0.741 133 K HN 0.211 nan 8.250 nan 0.000 0.452 134 A N 1.545 124.193 122.820 -0.287 0.000 1.892 134 A HA -0.171 4.141 4.320 -0.013 0.000 0.218 134 A C 2.243 179.586 177.584 -0.401 0.000 1.188 134 A CA 2.370 54.236 52.037 -0.286 0.000 0.631 134 A CB -1.027 17.962 19.000 -0.017 0.000 0.822 134 A HN 0.166 nan 8.150 nan 0.000 0.447 135 V N -3.024 116.595 119.914 -0.491 0.000 3.026 135 V HA -0.137 3.975 4.120 -0.013 0.000 0.265 135 V C 1.546 177.477 176.094 -0.271 0.000 1.121 135 V CA 2.013 64.073 62.300 -0.401 0.000 1.142 135 V CB -0.693 30.862 31.823 -0.446 0.000 0.730 135 V HN 0.524 nan 8.190 nan 0.000 0.503 136 Q N 0.072 119.703 119.800 -0.281 0.000 2.360 136 Q HA 0.254 4.586 4.340 -0.013 0.000 0.202 136 Q C 0.166 176.021 176.000 -0.242 0.000 0.915 136 Q CA 0.289 55.963 55.803 -0.216 0.000 0.943 136 Q CB 0.409 29.035 28.738 -0.186 0.000 1.064 136 Q HN 0.704 nan 8.270 nan 0.000 0.511 137 Q N 0.246 119.846 119.800 -0.332 0.000 2.306 137 Q HA 0.251 4.584 4.340 -0.013 0.000 0.265 137 Q C -1.756 174.148 176.000 -0.161 0.000 1.022 137 Q CA -1.985 53.619 55.803 -0.332 0.000 0.853 137 Q CB 1.581 29.851 28.738 -0.780 0.000 1.327 137 Q HN -0.081 nan 8.270 nan 0.000 0.449 138 P HA -0.132 nan 4.420 nan 0.000 0.220 138 P C 0.224 177.536 177.300 0.021 0.000 1.148 138 P CA 1.332 64.423 63.100 -0.014 0.000 0.803 138 P CB 0.381 32.087 31.700 0.010 0.000 0.782 139 D N -1.482 118.960 120.400 0.069 0.000 2.593 139 D HA 0.131 4.763 4.640 -0.013 0.000 0.241 139 D C 1.608 178.066 176.300 0.263 0.000 1.257 139 D CA -0.418 53.680 54.000 0.162 0.000 0.828 139 D CB -0.923 39.998 40.800 0.203 0.000 1.049 139 D HN 0.018 nan 8.370 nan 0.000 0.490 140 G N 0.422 109.291 108.800 0.114 0.000 2.402 140 G HA2 0.039 3.991 3.960 -0.013 0.000 0.216 140 G HA3 0.039 3.991 3.960 -0.013 0.000 0.216 140 G C 0.695 175.723 174.900 0.214 0.000 1.162 140 G CA 0.374 45.531 45.100 0.095 0.000 0.777 140 G HN 0.296 nan 8.290 nan 0.000 0.539 141 L N -0.213 121.120 121.223 0.183 0.000 2.341 141 L HA 0.717 5.049 4.340 -0.013 0.000 0.267 141 L C -0.554 176.399 176.870 0.138 0.000 1.009 141 L CA -1.123 53.856 54.840 0.231 0.000 0.819 141 L CB 2.392 44.469 42.059 0.030 0.000 1.323 141 L HN 0.080 nan 8.230 nan 0.000 0.425 142 A N 2.113 124.976 122.820 0.071 0.000 2.319 142 A HA 0.733 5.046 4.320 -0.013 0.000 0.310 142 A C -1.007 176.454 177.584 -0.206 0.000 1.152 142 A CA -0.444 51.410 52.037 -0.305 0.000 0.783 142 A CB 1.395 19.978 19.000 -0.696 0.000 1.184 142 A HN 0.348 nan 8.150 nan 0.000 0.474 143 V N 3.648 123.279 119.914 -0.471 0.000 2.409 143 V HA 0.305 4.418 4.120 -0.013 0.000 0.291 143 V C -0.461 175.469 176.094 -0.273 0.000 1.020 143 V CA -0.525 61.507 62.300 -0.446 0.000 0.848 143 V CB 1.320 32.531 31.823 -1.020 0.000 0.990 143 V HN 0.818 nan 8.190 nan 0.000 0.430 144 L N 5.012 126.217 121.223 -0.029 0.000 2.313 144 L HA 0.685 5.018 4.340 -0.013 0.000 0.282 144 L C 0.740 177.685 176.870 0.124 0.000 1.092 144 L CA 0.662 55.512 54.840 0.016 0.000 0.831 144 L CB 0.678 42.767 42.059 0.050 0.000 1.159 144 L HN 0.743 nan 8.230 nan 0.000 0.442 145 G N 6.439 115.349 108.800 0.184 0.000 2.343 145 G HA2 0.635 4.588 3.960 -0.013 0.000 0.319 145 G HA3 0.635 4.588 3.960 -0.013 0.000 0.319 145 G C -0.885 173.978 174.900 -0.061 0.000 1.126 145 G CA -0.450 44.788 45.100 0.230 0.000 0.889 145 G HN 0.568 nan 8.290 nan 0.000 0.457 146 I N 1.437 121.949 120.570 -0.096 0.000 2.533 146 I HA 0.345 4.508 4.170 -0.013 0.000 0.290 146 I C -0.894 175.146 176.117 -0.130 0.000 1.056 146 I CA -0.653 60.569 61.300 -0.129 0.000 1.057 146 I CB 2.199 40.192 38.000 -0.011 0.000 1.240 146 I HN 0.235 nan 8.210 nan 0.000 0.423 147 F N 5.583 125.516 119.950 -0.029 0.000 2.371 147 F HA 0.499 5.018 4.527 -0.013 0.000 0.329 147 F C -0.104 175.639 175.800 -0.094 0.000 1.107 147 F CA -0.571 57.327 58.000 -0.170 0.000 1.137 147 F CB 0.935 39.471 39.000 -0.773 0.000 1.214 147 F HN 0.149 nan 8.300 nan 0.000 0.536 148 L N 2.725 124.091 121.223 0.238 0.000 2.356 148 L HA 0.434 4.766 4.340 -0.013 0.000 0.277 148 L C -0.470 176.540 176.870 0.233 0.000 0.996 148 L CA -0.638 54.323 54.840 0.201 0.000 0.822 148 L CB 1.748 43.940 42.059 0.222 0.000 1.256 148 L HN 0.591 nan 8.230 nan 0.000 0.413 149 K N 2.095 122.609 120.400 0.191 0.000 2.221 149 K HA 0.829 5.141 4.320 -0.013 0.000 0.243 149 K C -1.089 175.575 176.600 0.108 0.000 0.968 149 K CA -0.938 55.485 56.287 0.226 0.000 0.846 149 K CB 1.951 34.612 32.500 0.268 0.000 1.141 149 K HN 0.161 nan 8.250 nan 0.000 0.434 150 V N 1.623 121.581 119.914 0.073 0.000 2.461 150 V HA 0.521 4.633 4.120 -0.013 0.000 0.275 150 V C 0.583 176.691 176.094 0.024 0.000 1.047 150 V CA 0.539 62.853 62.300 0.023 0.000 0.955 150 V CB 0.321 32.147 31.823 0.005 0.000 0.988 150 V HN 1.103 nan 8.190 nan 0.000 0.471 151 G N 3.367 112.175 108.800 0.013 0.000 2.947 151 G HA2 0.248 4.201 3.960 -0.013 0.000 0.115 151 G HA3 0.248 4.201 3.960 -0.013 0.000 0.115 151 G C -0.318 174.586 174.900 0.006 0.000 1.214 151 G CA -0.129 44.979 45.100 0.014 0.000 1.324 151 G HN 0.567 nan 8.290 nan 0.000 0.645 152 S N 0.700 116.407 115.700 0.011 0.000 2.585 152 S HA 0.600 5.062 4.470 -0.013 0.000 0.273 152 S C 0.657 175.261 174.600 0.007 0.000 1.339 152 S CA 0.212 58.417 58.200 0.009 0.000 1.028 152 S CB 1.301 64.509 63.200 0.014 0.000 0.906 152 S HN 1.197 nan 8.310 nan 0.000 0.528 153 A N 1.579 124.402 122.820 0.005 0.000 2.386 153 A HA 0.439 4.751 4.320 -0.013 0.000 0.248 153 A C 0.150 177.747 177.584 0.023 0.000 1.082 153 A CA -0.228 51.812 52.037 0.005 0.000 0.789 153 A CB 0.053 19.056 19.000 0.005 0.000 1.025 153 A HN 0.583 nan 8.150 nan 0.000 0.490 154 K N 2.622 123.042 120.400 0.034 0.000 2.299 154 K HA 0.440 4.753 4.320 -0.013 0.000 0.268 154 K C -2.257 174.391 176.600 0.080 0.000 1.075 154 K CA -2.202 54.121 56.287 0.061 0.000 0.936 154 K CB 1.022 33.572 32.500 0.082 0.000 1.228 154 K HN 0.290 nan 8.250 nan 0.000 0.454 155 P HA -0.161 nan 4.420 nan 0.000 0.216 155 P C 0.944 178.317 177.300 0.122 0.000 1.157 155 P CA 1.345 64.493 63.100 0.079 0.000 0.880 155 P CB 0.223 31.957 31.700 0.057 0.000 0.791 156 G N -0.805 108.075 108.800 0.134 0.000 2.535 156 G HA2 -0.201 3.752 3.960 -0.013 0.000 0.218 156 G HA3 -0.201 3.752 3.960 -0.013 0.000 0.218 156 G C 1.291 176.411 174.900 0.366 0.000 1.122 156 G CA 0.248 45.463 45.100 0.191 0.000 0.769 156 G HN 0.246 nan 8.290 nan 0.000 0.549 157 L N -0.347 121.054 121.223 0.297 0.000 2.477 157 L HA 0.315 4.648 4.340 -0.013 0.000 0.220 157 L C 2.453 179.486 176.870 0.270 0.000 1.106 157 L CA 0.952 55.998 54.840 0.344 0.000 0.851 157 L CB 0.016 42.218 42.059 0.237 0.000 0.994 157 L HN 0.171 nan 8.230 nan 0.000 0.462 158 Q N 0.334 120.261 119.800 0.212 0.000 2.096 158 Q HA -0.244 4.088 4.340 -0.013 0.000 0.204 158 Q C 2.145 178.252 176.000 0.179 0.000 0.982 158 Q CA 1.939 57.831 55.803 0.148 0.000 0.850 158 Q CB -0.089 28.712 28.738 0.105 0.000 0.901 158 Q HN 0.448 nan 8.270 nan 0.000 0.422 159 K N -1.154 119.415 120.400 0.281 0.000 2.152 159 K HA -0.110 4.202 4.320 -0.013 0.000 0.206 159 K C 1.858 178.647 176.600 0.315 0.000 1.048 159 K CA 1.316 57.797 56.287 0.325 0.000 0.933 159 K CB -0.005 32.755 32.500 0.434 0.000 0.721 159 K HN 0.084 nan 8.250 nan 0.000 0.447 160 V N 0.286 120.332 119.914 0.221 0.000 2.379 160 V HA -0.182 3.930 4.120 -0.013 0.000 0.245 160 V C 2.116 178.119 176.094 -0.151 0.000 1.044 160 V CA 1.263 63.525 62.300 -0.065 0.000 1.036 160 V CB -0.105 31.719 31.823 0.002 0.000 0.664 160 V HN 0.071 nan 8.190 nan 0.000 0.453 161 V N 0.230 120.127 119.914 -0.028 0.000 2.343 161 V HA -0.239 3.874 4.120 -0.013 0.000 0.247 161 V C 2.243 178.274 176.094 -0.106 0.000 1.051 161 V CA 2.116 64.375 62.300 -0.068 0.000 1.036 161 V CB -0.661 31.164 31.823 0.003 0.000 0.654 161 V HN 0.546 nan 8.190 nan 0.000 0.451 162 D N -0.472 119.903 120.400 -0.041 0.000 2.218 162 D HA -0.112 4.520 4.640 -0.013 0.000 0.204 162 D C 1.926 178.187 176.300 -0.065 0.000 0.976 162 D CA 1.078 55.059 54.000 -0.031 0.000 0.853 162 D CB 0.009 40.823 40.800 0.023 0.000 0.939 162 D HN 0.368 nan 8.370 nan 0.000 0.481 163 V N 0.582 120.431 119.914 -0.109 0.000 3.406 163 V HA -0.008 4.104 4.120 -0.013 0.000 0.263 163 V C 2.082 178.023 176.094 -0.255 0.000 1.172 163 V CA 0.328 62.538 62.300 -0.150 0.000 1.140 163 V CB -0.159 31.580 31.823 -0.140 0.000 0.784 163 V HN 0.134 nan 8.190 nan 0.000 0.467 164 L N -0.381 120.641 121.223 -0.336 0.000 2.127 164 L HA -0.172 4.161 4.340 -0.013 0.000 0.211 164 L C 2.311 179.035 176.870 -0.245 0.000 1.089 164 L CA 1.718 56.318 54.840 -0.400 0.000 0.757 164 L CB -0.776 41.000 42.059 -0.471 0.000 0.899 164 L HN 0.325 nan 8.230 nan 0.000 0.434 165 D N 0.009 120.307 120.400 -0.171 0.000 2.149 165 D HA -0.168 4.465 4.640 -0.013 0.000 0.198 165 D C 2.317 178.554 176.300 -0.105 0.000 0.990 165 D CA 1.813 55.744 54.000 -0.115 0.000 0.839 165 D CB 0.022 40.773 40.800 -0.081 0.000 0.948 165 D HN 0.363 nan 8.370 nan 0.000 0.460 166 S N 0.022 115.655 115.700 -0.112 0.000 2.607 166 S HA -0.051 4.411 4.470 -0.013 0.000 0.224 166 S C 1.381 175.917 174.600 -0.106 0.000 0.969 166 S CA -0.042 58.102 58.200 -0.093 0.000 0.927 166 S CB -0.546 62.609 63.200 -0.074 0.000 0.772 166 S HN 0.441 nan 8.310 nan 0.000 0.533 167 I N -2.668 117.816 120.570 -0.143 0.000 3.083 167 I HA 0.507 4.670 4.170 -0.013 0.000 0.336 167 I C 0.923 176.967 176.117 -0.121 0.000 1.497 167 I CA -0.780 60.440 61.300 -0.134 0.000 0.936 167 I CB 0.443 38.338 38.000 -0.175 0.000 1.671 167 I HN -0.046 nan 8.210 nan 0.000 0.535 168 K N 1.695 122.036 120.400 -0.098 0.000 2.147 168 K HA -0.052 4.260 4.320 -0.013 0.000 0.205 168 K C 0.753 177.326 176.600 -0.045 0.000 1.049 168 K CA 1.885 58.126 56.287 -0.077 0.000 0.936 168 K CB 0.098 32.561 32.500 -0.061 0.000 0.722 168 K HN 0.711 nan 8.250 nan 0.000 0.446 169 T N -1.940 112.593 114.554 -0.034 0.000 2.924 169 T HA 0.245 4.587 4.350 -0.013 0.000 0.291 169 T C -0.716 173.979 174.700 -0.009 0.000 1.045 169 T CA -1.129 60.965 62.100 -0.009 0.000 1.015 169 T CB 1.796 70.662 68.868 -0.003 0.000 1.103 169 T HN 0.091 nan 8.240 nan 0.000 0.496 170 K N 0.144 120.550 120.400 0.010 0.000 2.530 170 K HA 0.273 4.585 4.320 -0.013 0.000 0.280 170 K C 1.421 178.011 176.600 -0.017 0.000 1.004 170 K CA 1.492 57.779 56.287 0.000 0.000 1.071 170 K CB -0.666 31.844 32.500 0.017 0.000 0.876 170 K HN 1.186 nan 8.250 nan 0.000 0.487 171 G N 2.998 111.780 108.800 -0.031 0.000 2.217 171 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.246 171 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.246 171 G C -0.242 174.636 174.900 -0.036 0.000 0.990 171 G CA 0.115 45.196 45.100 -0.032 0.000 0.627 171 G HN 0.592 nan 8.290 nan 0.000 0.522 172 K N 0.990 121.366 120.400 -0.040 0.000 2.154 172 K HA 0.606 4.918 4.320 -0.013 0.000 0.264 172 K C 0.312 176.875 176.600 -0.061 0.000 1.008 172 K CA 0.465 56.723 56.287 -0.047 0.000 0.937 172 K CB 1.508 33.977 32.500 -0.052 0.000 1.002 172 K HN 0.621 nan 8.250 nan 0.000 0.469 173 S N -0.613 115.051 115.700 -0.060 0.000 2.618 173 S HA 0.816 5.278 4.470 -0.013 0.000 0.277 173 S C -1.427 173.136 174.600 -0.061 0.000 1.138 173 S CA -1.017 57.142 58.200 -0.068 0.000 0.844 173 S CB 2.125 65.291 63.200 -0.057 0.000 1.127 173 S HN 0.691 nan 8.310 nan 0.000 0.474 174 A N 0.995 123.778 122.820 -0.062 0.000 2.520 174 A HA 0.675 4.988 4.320 -0.013 0.000 0.298 174 A C -1.244 176.347 177.584 0.012 0.000 1.051 174 A CA -0.822 51.197 52.037 -0.030 0.000 0.690 174 A CB 0.950 19.924 19.000 -0.043 0.000 1.281 174 A HN 0.811 nan 8.150 nan 0.000 0.402 175 D N 0.396 120.813 120.400 0.027 0.000 2.472 175 D HA 0.282 4.915 4.640 -0.013 0.000 0.237 175 D C -1.114 175.270 176.300 0.141 0.000 1.141 175 D CA 1.439 55.465 54.000 0.045 0.000 0.875 175 D CB 0.707 41.516 40.800 0.014 0.000 1.192 175 D HN 0.374 nan 8.370 nan 0.000 0.450 176 F N 1.603 121.496 119.950 -0.095 0.000 3.065 176 F HA 0.081 4.607 4.527 -0.002 0.000 0.383 176 F C -0.330 175.415 175.800 -0.090 0.000 1.259 176 F CA -0.472 57.469 58.000 -0.099 0.000 1.217 176 F CB 0.538 39.447 39.000 -0.153 0.000 2.042 176 F HN 0.134 nan 8.300 nan 0.000 0.641 177 T N -0.827 113.574 114.554 -0.256 0.000 2.944 177 T HA 0.402 4.744 4.350 -0.013 0.000 0.284 177 T C 0.313 174.865 174.700 -0.248 0.000 1.010 177 T CA -0.331 61.647 62.100 -0.203 0.000 1.025 177 T CB 1.458 70.263 68.868 -0.105 0.000 1.079 177 T HN 0.485 nan 8.240 nan 0.000 0.516 178 N N -1.205 117.412 118.700 -0.138 0.000 2.725 178 N HA -0.183 4.550 4.740 -0.013 0.000 0.249 178 N C -1.100 174.355 175.510 -0.092 0.000 1.103 178 N CA 0.500 53.494 53.050 -0.093 0.000 0.707 178 N CB -1.723 36.716 38.487 -0.080 0.000 1.043 178 N HN 0.626 nan 8.380 nan 0.000 0.553 179 F N 1.491 121.302 119.950 -0.231 0.000 2.405 179 F HA 0.352 4.876 4.527 -0.005 0.000 0.355 179 F C 0.144 176.021 175.800 0.127 0.000 1.121 179 F CA -1.226 56.704 58.000 -0.118 0.000 1.112 179 F CB 0.788 39.702 39.000 -0.143 0.000 1.126 179 F HN -0.039 nan 8.300 nan 0.000 0.481 180 D N 8.713 128.709 120.400 -0.673 0.000 2.359 180 D HA 0.275 4.907 4.640 -0.013 0.000 0.230 180 D C -1.790 174.209 176.300 -0.502 0.000 1.118 180 D CA -2.499 51.283 54.000 -0.364 0.000 0.844 180 D CB 1.718 42.378 40.800 -0.234 0.000 1.059 180 D HN 0.294 nan 8.370 nan 0.000 0.493 181 P HA -0.044 nan 4.420 nan 0.000 0.230 181 P C 0.922 178.259 177.300 0.062 0.000 1.158 181 P CA 0.377 63.500 63.100 0.038 0.000 0.769 181 P CB 0.367 32.053 31.700 -0.023 0.000 0.807 182 R N -0.219 120.326 120.500 0.075 0.000 2.237 182 R HA 0.019 4.351 4.340 -0.013 0.000 0.219 182 R C 2.358 178.673 176.300 0.024 0.000 1.080 182 R CA 1.131 57.286 56.100 0.091 0.000 0.995 182 R CB -0.915 29.424 30.300 0.064 0.000 0.875 182 R HN 0.229 nan 8.270 nan 0.000 0.462 183 G N 0.347 109.126 108.800 -0.034 0.000 2.848 183 G HA2 -0.067 3.885 3.960 -0.013 0.000 0.208 183 G HA3 -0.067 3.885 3.960 -0.013 0.000 0.208 183 G C 1.116 176.055 174.900 0.064 0.000 1.152 183 G CA 0.049 45.150 45.100 0.002 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N 0.039 121.306 121.223 0.074 0.000 2.640 184 L HA 0.382 4.715 4.340 -0.013 0.000 0.230 184 L C 0.499 177.404 176.870 0.058 0.000 1.123 184 L CA -0.195 54.699 54.840 0.089 0.000 0.900 184 L CB 0.097 42.186 42.059 0.051 0.000 1.146 184 L HN 0.052 nan 8.230 nan 0.000 0.484 185 L N 1.698 122.948 121.223 0.045 0.000 2.350 185 L HA 0.346 4.679 4.340 -0.013 0.000 0.275 185 L C -1.823 175.058 176.870 0.018 0.000 1.099 185 L CA -1.839 53.016 54.840 0.025 0.000 0.808 185 L CB 0.454 42.519 42.059 0.010 0.000 1.149 185 L HN -0.138 nan 8.230 nan 0.000 0.442 186 P HA 0.034 nan 4.420 nan 0.000 0.275 186 P C 0.185 177.478 177.300 -0.013 0.000 1.266 186 P CA -0.403 62.699 63.100 0.003 0.000 0.793 186 P CB 0.943 32.642 31.700 -0.002 0.000 1.074 187 E N -0.079 120.111 120.200 -0.017 0.000 2.072 187 E HA -0.081 4.261 4.350 -0.013 0.000 0.191 187 E C 0.431 177.007 176.600 -0.039 0.000 0.985 187 E CA 0.643 57.028 56.400 -0.025 0.000 0.801 187 E CB 0.042 29.728 29.700 -0.022 0.000 0.750 187 E HN 0.376 nan 8.360 nan 0.000 0.452 188 S N -0.309 115.359 115.700 -0.054 0.000 2.541 188 S HA 0.274 4.736 4.470 -0.013 0.000 0.283 188 S C 0.495 175.054 174.600 -0.069 0.000 1.196 188 S CA -0.664 57.491 58.200 -0.076 0.000 1.062 188 S CB 1.043 64.170 63.200 -0.122 0.000 1.009 188 S HN 0.292 nan 8.310 nan 0.000 0.502 189 L N 2.758 123.949 121.223 -0.053 0.000 2.700 189 L HA 0.312 4.644 4.340 -0.013 0.000 0.234 189 L C -0.155 176.747 176.870 0.054 0.000 1.156 189 L CA -0.307 54.527 54.840 -0.009 0.000 0.946 189 L CB -0.121 41.931 42.059 -0.011 0.000 1.216 189 L HN 0.523 nan 8.230 nan 0.000 0.493 190 D N 1.235 121.588 120.400 -0.079 0.000 2.443 190 D HA 0.207 4.839 4.640 -0.013 0.000 0.239 190 D C -0.378 175.859 176.300 -0.105 0.000 1.136 190 D CA 0.708 54.607 54.000 -0.168 0.000 0.879 190 D CB 0.665 41.132 40.800 -0.554 0.000 1.195 190 D HN 0.127 nan 8.370 nan 0.000 0.443 191 Y N -1.357 118.912 120.300 -0.052 0.000 2.689 191 Y HA 0.638 5.180 4.550 -0.012 0.000 0.333 191 Y C -1.233 174.676 175.900 0.015 0.000 1.190 191 Y CA -1.468 56.603 58.100 -0.048 0.000 1.063 191 Y CB 1.033 39.504 38.460 0.019 0.000 1.294 191 Y HN 0.237 nan 8.280 nan 0.000 0.466 192 W N 0.417 121.981 121.300 0.440 0.000 2.647 192 W HA 0.640 5.292 4.660 -0.014 0.000 0.353 192 W C -0.751 176.016 176.519 0.414 0.000 1.080 192 W CA -0.742 56.793 57.345 0.318 0.000 1.208 192 W CB 2.189 31.799 29.460 0.251 0.000 1.396 192 W HN 0.693 nan 8.180 nan 0.000 0.573 193 T N 1.814 116.721 114.554 0.589 0.000 2.956 193 T HA 0.607 4.949 4.350 -0.013 0.000 0.312 193 T C -1.764 173.192 174.700 0.427 0.000 1.151 193 T CA -0.264 62.096 62.100 0.435 0.000 1.024 193 T CB 1.254 70.339 68.868 0.362 0.000 1.140 193 T HN 0.339 nan 8.240 nan 0.000 0.473 194 Y N 1.851 122.283 120.300 0.219 0.000 2.624 194 Y HA 0.797 5.339 4.550 -0.013 0.000 0.334 194 Y C -3.251 172.771 175.900 0.203 0.000 1.155 194 Y CA -2.616 55.591 58.100 0.178 0.000 1.046 194 Y CB 0.653 39.203 38.460 0.150 0.000 1.316 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.510 nan 4.420 nan 0.000 0.287 195 P C -0.467 176.909 177.300 0.126 0.000 1.281 195 P CA 0.373 63.508 63.100 0.059 0.000 0.781 195 P CB 1.839 33.604 31.700 0.109 0.000 0.903 196 G N 1.864 110.706 108.800 0.071 0.000 3.003 196 G HA2 0.655 4.607 3.960 -0.013 0.000 0.243 196 G HA3 0.655 4.607 3.960 -0.013 0.000 0.243 196 G C -0.927 174.127 174.900 0.256 0.000 1.176 196 G CA -0.392 44.880 45.100 0.287 0.000 0.812 196 G HN 0.631 nan 8.290 nan 0.000 0.584 197 S N -1.490 114.451 115.700 0.403 0.000 2.732 197 S HA 0.729 5.191 4.470 -0.013 0.000 0.293 197 S C -0.492 174.339 174.600 0.384 0.000 1.159 197 S CA -0.761 57.600 58.200 0.270 0.000 0.847 197 S CB 1.084 64.397 63.200 0.189 0.000 1.169 197 S HN 0.590 nan 8.310 nan 0.000 0.501 198 L N 1.545 122.885 121.223 0.195 0.000 2.461 198 L HA 0.242 4.574 4.340 -0.013 0.000 0.272 198 L C 1.905 178.917 176.870 0.237 0.000 1.197 198 L CA 0.145 55.115 54.840 0.216 0.000 0.836 198 L CB 0.808 42.907 42.059 0.067 0.000 1.105 198 L HN 1.116 nan 8.230 nan 0.000 0.477 199 T N -3.152 111.592 114.554 0.317 0.000 3.100 199 T HA 0.031 4.374 4.350 -0.013 0.000 0.253 199 T C 0.624 175.430 174.700 0.176 0.000 1.118 199 T CA 0.312 62.560 62.100 0.246 0.000 1.058 199 T CB -0.223 68.788 68.868 0.239 0.000 0.953 199 T HN 0.735 nan 8.240 nan 0.000 0.515 200 T N -0.967 113.574 114.554 -0.023 0.000 2.930 200 T HA 0.650 4.992 4.350 -0.013 0.000 0.290 200 T C -3.350 170.799 174.700 -0.919 0.000 1.052 200 T CA -2.469 59.307 62.100 -0.540 0.000 1.017 200 T CB 1.642 70.294 68.868 -0.360 0.000 1.137 200 T HN -0.194 nan 8.240 nan 0.000 0.511 201 P HA 0.142 nan 4.420 nan 0.000 0.264 201 P C -1.771 174.868 177.300 -1.101 0.000 1.183 201 P CA -0.974 61.008 63.100 -1.865 0.000 0.763 201 P CB 0.089 29.940 31.700 -3.082 0.000 0.807 202 P HA 0.109 nan 4.420 nan 0.000 0.253 202 P C 0.152 177.192 177.300 -0.434 0.000 1.260 202 P CA 0.148 62.804 63.100 -0.739 0.000 0.800 202 P CB -0.023 31.538 31.700 -0.232 0.000 1.162 203 L N -2.246 118.751 121.223 -0.377 0.000 3.839 203 L HA -0.205 4.127 4.340 -0.013 0.000 0.416 203 L C 0.242 177.086 176.870 -0.042 0.000 1.195 203 L CA 0.069 54.818 54.840 -0.151 0.000 0.946 203 L CB -2.260 39.722 42.059 -0.129 0.000 1.891 203 L HN 0.097 nan 8.230 nan 0.000 0.963 204 L N 0.695 121.886 121.223 -0.053 0.000 2.490 204 L HA 0.023 4.355 4.340 -0.013 0.000 0.274 204 L C 1.253 178.126 176.870 0.005 0.000 1.201 204 L CA 0.390 55.215 54.840 -0.026 0.000 0.869 204 L CB 0.187 42.212 42.059 -0.057 0.000 1.123 204 L HN 0.176 nan 8.230 nan 0.000 0.484 205 E N 2.706 122.914 120.200 0.014 0.000 1.979 205 E HA 0.105 4.448 4.350 -0.013 0.000 0.285 205 E C -0.099 176.503 176.600 0.004 0.000 1.188 205 E CA -0.254 56.168 56.400 0.036 0.000 1.214 205 E CB 0.073 29.803 29.700 0.050 0.000 1.210 205 E HN 0.671 nan 8.360 nan 0.000 0.477 206 C N 0.033 119.321 119.300 -0.020 0.000 3.657 206 C HA 0.282 4.734 4.460 -0.013 0.000 0.291 206 C C 0.621 175.575 174.990 -0.060 0.000 1.572 206 C CA -0.673 58.314 59.018 -0.051 0.000 1.818 206 C CB -0.823 26.857 27.740 -0.100 0.000 2.903 206 C HN 0.211 nan 8.230 nan 0.000 0.632 207 V N 1.855 121.713 119.914 -0.092 0.000 2.472 207 V HA 0.462 4.575 4.120 -0.013 0.000 0.290 207 V C 0.110 176.049 176.094 -0.258 0.000 1.037 207 V CA 0.402 62.558 62.300 -0.239 0.000 0.908 207 V CB 1.763 33.316 31.823 -0.449 0.000 0.985 207 V HN 0.379 nan 8.190 nan 0.000 0.454 208 T N 4.131 118.503 114.554 -0.303 0.000 2.733 208 T HA 0.319 4.662 4.350 -0.013 0.000 0.294 208 T C -0.576 173.879 174.700 -0.409 0.000 0.956 208 T CA -0.073 61.863 62.100 -0.273 0.000 0.987 208 T CB 0.156 68.886 68.868 -0.229 0.000 0.920 208 T HN 0.557 nan 8.240 nan 0.000 0.470 209 W N 3.487 124.560 121.300 -0.378 0.000 2.272 209 W HA 0.537 5.187 4.660 -0.017 0.000 0.318 209 W C 0.016 176.400 176.519 -0.225 0.000 1.255 209 W CA -0.785 56.350 57.345 -0.350 0.000 1.200 209 W CB 0.451 29.577 29.460 -0.556 0.000 1.170 209 W HN 0.465 nan 8.180 nan 0.000 0.549 210 I N 4.560 125.167 120.570 0.060 0.000 2.437 210 I HA 0.193 4.355 4.170 -0.013 0.000 0.279 210 I C -0.756 175.431 176.117 0.117 0.000 1.028 210 I CA -0.787 60.505 61.300 -0.013 0.000 1.142 210 I CB 0.707 38.532 38.000 -0.292 0.000 1.266 210 I HN -0.054 nan 8.210 nan 0.000 0.461 211 V N 7.036 127.093 119.914 0.237 0.000 2.328 211 V HA 0.350 4.463 4.120 -0.013 0.000 0.278 211 V C 0.407 176.678 176.094 0.294 0.000 1.021 211 V CA -0.591 61.826 62.300 0.194 0.000 0.838 211 V CB 1.216 33.131 31.823 0.153 0.000 0.999 211 V HN 0.494 nan 8.190 nan 0.000 0.447 212 L N 4.185 125.480 121.223 0.119 0.000 2.426 212 L HA 0.266 4.599 4.340 -0.013 0.000 0.271 212 L C 1.696 178.660 176.870 0.156 0.000 1.169 212 L CA -0.070 54.825 54.840 0.091 0.000 0.836 212 L CB 0.413 42.483 42.059 0.019 0.000 1.112 212 L HN 0.672 nan 8.230 nan 0.000 0.465 213 K N 2.145 122.489 120.400 -0.093 0.000 2.057 213 K HA -0.085 4.227 4.320 -0.013 0.000 0.206 213 K C 0.703 177.328 176.600 0.041 0.000 1.050 213 K CA 0.988 57.169 56.287 -0.176 0.000 0.935 213 K CB 0.214 32.244 32.500 -0.784 0.000 0.715 213 K HN 0.631 nan 8.250 nan 0.000 0.439 214 E N 2.013 122.189 120.200 -0.039 0.000 2.223 214 E HA 0.145 4.487 4.350 -0.013 0.000 0.282 214 E C -2.400 174.231 176.600 0.051 0.000 1.046 214 E CA -2.701 53.697 56.400 -0.003 0.000 0.857 214 E CB 1.060 30.730 29.700 -0.050 0.000 1.055 214 E HN 0.147 nan 8.360 nan 0.000 0.409 215 P HA 0.194 nan 4.420 nan 0.000 0.278 215 P C -0.447 176.880 177.300 0.046 0.000 1.258 215 P CA -0.278 62.837 63.100 0.026 0.000 0.811 215 P CB 0.602 32.234 31.700 -0.114 0.000 1.063 216 I N -2.763 117.845 120.570 0.064 0.000 2.676 216 I HA 0.611 4.774 4.170 -0.013 0.000 0.309 216 I C -0.177 175.986 176.117 0.077 0.000 0.990 216 I CA -0.742 60.599 61.300 0.069 0.000 1.168 216 I CB 1.736 39.786 38.000 0.083 0.000 1.343 216 I HN 0.044 nan 8.210 nan 0.000 0.482 217 S N 2.623 118.361 115.700 0.064 0.000 2.525 217 S HA 0.706 5.168 4.470 -0.013 0.000 0.290 217 S C -0.336 174.287 174.600 0.037 0.000 1.152 217 S CA -0.636 57.597 58.200 0.055 0.000 1.072 217 S CB 1.690 64.915 63.200 0.042 0.000 1.027 217 S HN 0.619 nan 8.310 nan 0.000 0.500 218 V N 1.075 120.996 119.914 0.012 0.000 3.001 218 V HA 0.881 4.993 4.120 -0.013 0.000 0.314 218 V C 0.044 176.109 176.094 -0.048 0.000 1.099 218 V CA -1.067 61.212 62.300 -0.036 0.000 0.989 218 V CB 1.554 33.315 31.823 -0.104 0.000 1.040 218 V HN 0.855 nan 8.190 nan 0.000 0.434 219 S N 1.205 116.868 115.700 -0.060 0.000 2.632 219 S HA 0.298 4.760 4.470 -0.013 0.000 0.267 219 S C 1.349 175.899 174.600 -0.084 0.000 1.276 219 S CA 0.412 58.581 58.200 -0.053 0.000 0.998 219 S CB 1.248 64.424 63.200 -0.039 0.000 0.953 219 S HN 1.373 nan 8.310 nan 0.000 0.547 220 S N 0.630 116.293 115.700 -0.061 0.000 2.383 220 S HA -0.156 4.306 4.470 -0.013 0.000 0.229 220 S C 1.566 176.114 174.600 -0.087 0.000 1.030 220 S CA 1.784 59.945 58.200 -0.065 0.000 1.002 220 S CB -0.848 62.331 63.200 -0.035 0.000 0.829 220 S HN 0.796 nan 8.310 nan 0.000 0.467 221 E N 1.024 121.180 120.200 -0.074 0.000 2.153 221 E HA -0.104 4.239 4.350 -0.013 0.000 0.194 221 E C 2.320 178.854 176.600 -0.110 0.000 0.988 221 E CA 1.161 57.517 56.400 -0.073 0.000 0.811 221 E CB -0.205 29.466 29.700 -0.050 0.000 0.746 221 E HN 0.624 nan 8.360 nan 0.000 0.466 222 Q N -0.148 119.564 119.800 -0.146 0.000 2.049 222 Q HA -0.084 4.248 4.340 -0.013 0.000 0.198 222 Q C 2.226 177.977 176.000 -0.414 0.000 0.971 222 Q CA 1.466 57.139 55.803 -0.217 0.000 0.833 222 Q CB 0.066 28.683 28.738 -0.201 0.000 0.896 222 Q HN 0.199 nan 8.270 nan 0.000 0.434 223 V N 1.094 120.729 119.914 -0.465 0.000 2.427 223 V HA -0.234 3.878 4.120 -0.013 0.000 0.248 223 V C 2.214 178.091 176.094 -0.362 0.000 1.051 223 V CA 1.231 63.141 62.300 -0.649 0.000 1.048 223 V CB -0.575 31.012 31.823 -0.394 0.000 0.666 223 V HN 0.329 nan 8.190 nan 0.000 0.456 224 L N -0.153 120.952 121.223 -0.196 0.000 2.043 224 L HA -0.247 4.085 4.340 -0.013 0.000 0.212 224 L C 2.740 179.563 176.870 -0.078 0.000 1.075 224 L CA 1.858 56.642 54.840 -0.093 0.000 0.752 224 L CB -0.519 41.503 42.059 -0.063 0.000 0.891 224 L HN 0.320 nan 8.230 nan 0.000 0.432 225 K N -0.865 119.479 120.400 -0.094 0.000 2.103 225 K HA -0.183 4.129 4.320 -0.013 0.000 0.207 225 K C 2.070 178.645 176.600 -0.042 0.000 1.048 225 K CA 1.254 57.504 56.287 -0.062 0.000 0.930 225 K CB -0.304 32.157 32.500 -0.065 0.000 0.716 225 K HN 0.121 nan 8.250 nan 0.000 0.444 226 F N 1.688 121.378 119.950 -0.434 0.000 2.095 226 F HA -0.145 4.383 4.527 0.000 0.000 0.298 226 F C 2.106 177.660 175.800 -0.410 0.000 1.104 226 F CA 1.216 58.784 58.000 -0.720 0.000 1.232 226 F CB -0.716 37.430 39.000 -1.423 0.000 0.987 226 F HN -0.030 nan 8.300 nan 0.000 0.475 227 R N 0.214 120.728 120.500 0.024 0.000 2.357 227 R HA -0.090 4.242 4.340 -0.013 0.000 0.202 227 R C 1.475 177.845 176.300 0.118 0.000 1.047 227 R CA 0.569 56.800 56.100 0.217 0.000 1.034 227 R CB -0.293 30.112 30.300 0.176 0.000 0.875 227 R HN 0.321 nan 8.270 nan 0.000 0.473 228 K N 0.125 120.548 120.400 0.038 0.000 2.367 228 K HA 0.165 4.477 4.320 -0.013 0.000 0.194 228 K C 0.406 176.999 176.600 -0.012 0.000 1.027 228 K CA -0.055 56.235 56.287 0.005 0.000 1.075 228 K CB 0.424 32.909 32.500 -0.025 0.000 0.845 228 K HN 0.044 nan 8.250 nan 0.000 0.529 229 L N 1.141 122.361 121.223 -0.005 0.000 2.476 229 L HA 0.078 4.410 4.340 -0.013 0.000 0.255 229 L C 0.128 176.978 176.870 -0.032 0.000 1.218 229 L CA -0.055 54.772 54.840 -0.022 0.000 0.819 229 L CB 0.405 42.469 42.059 0.008 0.000 1.119 229 L HN 0.135 nan 8.230 nan 0.000 0.485 230 N N -0.556 118.122 118.700 -0.037 0.000 2.319 230 N HA 0.269 5.001 4.740 -0.013 0.000 0.305 230 N C -0.075 175.433 175.510 -0.004 0.000 1.103 230 N CA -0.690 52.342 53.050 -0.031 0.000 0.815 230 N CB 1.742 40.237 38.487 0.014 0.000 1.288 230 N HN 0.355 nan 8.380 nan 0.000 0.493 231 F N 0.481 120.472 119.950 0.068 0.000 2.293 231 F HA -0.020 4.476 4.527 -0.051 0.000 0.297 231 F C 1.630 177.438 175.800 0.014 0.000 1.089 231 F CA 0.294 58.323 58.000 0.048 0.000 1.377 231 F CB -0.185 38.848 39.000 0.055 0.000 1.051 231 F HN 0.489 nan 8.300 nan 0.000 0.511 232 N N 0.635 119.462 118.700 0.213 0.000 2.424 232 N HA 0.214 4.947 4.740 -0.013 0.000 0.257 232 N C 0.420 175.970 175.510 0.067 0.000 1.250 232 N CA 0.170 53.289 53.050 0.114 0.000 0.946 232 N CB 0.828 39.375 38.487 0.100 0.000 1.175 232 N HN 0.088 nan 8.380 nan 0.000 0.477 233 G N -0.722 108.103 108.800 0.042 0.000 2.504 233 G HA2 0.144 4.096 3.960 -0.013 0.000 0.288 233 G HA3 0.144 4.096 3.960 -0.013 0.000 0.288 233 G C -0.412 174.498 174.900 0.018 0.000 1.182 233 G CA -0.572 44.541 45.100 0.022 0.000 0.894 233 G HN 0.770 nan 8.290 nan 0.000 0.521 234 E N -0.617 119.588 120.200 0.008 0.000 2.452 234 E HA 0.316 4.659 4.350 -0.013 0.000 0.261 234 E C 1.326 177.930 176.600 0.006 0.000 0.987 234 E CA 0.942 57.344 56.400 0.004 0.000 0.926 234 E CB 0.013 29.712 29.700 -0.003 0.000 0.934 234 E HN 1.154 nan 8.360 nan 0.000 0.452 235 G N 3.261 112.065 108.800 0.007 0.000 2.143 235 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.248 235 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.248 235 G C -0.141 174.766 174.900 0.011 0.000 0.991 235 G CA 0.530 45.634 45.100 0.007 0.000 0.689 235 G HN 0.581 nan 8.290 nan 0.000 0.522 236 E N 0.055 120.265 120.200 0.017 0.000 2.281 236 E HA 0.538 4.880 4.350 -0.013 0.000 0.262 236 E C -2.403 174.213 176.600 0.027 0.000 0.933 236 E CA -2.267 54.146 56.400 0.021 0.000 0.809 236 E CB 1.395 31.111 29.700 0.026 0.000 1.242 236 E HN 0.079 nan 8.360 nan 0.000 0.418 237 P HA -0.072 nan 4.420 nan 0.000 0.264 237 P C -0.864 176.466 177.300 0.049 0.000 1.183 237 P CA 0.273 63.393 63.100 0.034 0.000 0.763 237 P CB 0.388 32.107 31.700 0.032 0.000 0.807 238 E N 2.574 122.803 120.200 0.048 0.000 2.324 238 E HA 0.050 4.393 4.350 -0.013 0.000 0.271 238 E C -0.570 176.080 176.600 0.083 0.000 1.028 238 E CA -0.173 56.261 56.400 0.058 0.000 0.890 238 E CB 0.313 30.039 29.700 0.043 0.000 1.004 238 E HN 0.388 nan 8.360 nan 0.000 0.431 239 E N 5.014 125.282 120.200 0.113 0.000 2.255 239 E HA 0.255 4.598 4.350 -0.013 0.000 0.256 239 E C -0.632 176.056 176.600 0.146 0.000 0.887 239 E CA -0.483 56.024 56.400 0.177 0.000 0.782 239 E CB 1.214 31.075 29.700 0.268 0.000 1.214 239 E HN 0.409 nan 8.360 nan 0.000 0.417 240 L N 2.838 124.115 121.223 0.090 0.000 2.490 240 L HA 0.157 4.489 4.340 -0.013 0.000 0.274 240 L C 0.553 177.282 176.870 -0.235 0.000 1.201 240 L CA 0.078 54.915 54.840 -0.006 0.000 0.869 240 L CB 0.364 42.453 42.059 0.050 0.000 1.123 240 L HN 0.584 nan 8.230 nan 0.000 0.484 241 M N 5.869 125.207 119.600 -0.437 0.000 2.383 241 M HA 0.344 4.816 4.480 -0.013 0.000 0.337 241 M C -0.792 175.299 176.300 -0.348 0.000 1.422 241 M CA -0.274 54.385 55.300 -1.069 0.000 1.333 241 M CB -0.063 32.207 32.600 -0.550 0.000 1.488 241 M HN 0.470 nan 8.290 nan 0.000 0.454 242 V N 1.022 120.735 119.914 -0.335 0.000 3.147 242 V HA 0.547 4.659 4.120 -0.013 0.000 0.306 242 V C -0.553 175.492 176.094 -0.082 0.000 1.209 242 V CA -1.013 61.245 62.300 -0.069 0.000 1.023 242 V CB 1.955 33.868 31.823 0.149 0.000 1.059 242 V HN 0.741 nan 8.190 nan 0.000 0.435 243 D N 2.060 122.426 120.400 -0.056 0.000 2.699 243 D HA -0.148 4.484 4.640 -0.013 0.000 0.239 243 D C 0.130 176.124 176.300 -0.510 0.000 1.136 243 D CA 1.424 55.365 54.000 -0.099 0.000 0.668 243 D CB -1.017 39.729 40.800 -0.090 0.000 1.060 243 D HN 1.062 nan 8.370 nan 0.000 0.429 244 N N 0.582 118.950 118.700 -0.554 0.000 3.324 244 N HA 0.152 4.884 4.740 -0.013 0.000 0.302 244 N C 0.031 175.270 175.510 -0.452 0.000 1.360 244 N CA -0.600 51.756 53.050 -1.157 0.000 1.190 244 N CB -0.419 37.635 38.487 -0.722 0.000 1.462 244 N HN 0.523 nan 8.380 nan 0.000 0.532 245 W N -0.390 120.734 121.300 -0.294 0.000 2.975 245 W HA 0.593 5.246 4.660 -0.012 0.000 0.342 245 W C -0.992 175.620 176.519 0.155 0.000 1.168 245 W CA -1.064 56.290 57.345 0.015 0.000 1.141 245 W CB 1.079 30.540 29.460 0.002 0.000 1.445 245 W HN -0.055 nan 8.180 nan 0.000 0.560 246 R N 1.947 122.707 120.500 0.432 0.000 2.711 246 R HA 0.542 4.874 4.340 -0.013 0.000 0.284 246 R C -2.549 173.930 176.300 0.300 0.000 0.968 246 R CA -1.585 54.626 56.100 0.185 0.000 0.924 246 R CB 2.260 32.642 30.300 0.137 0.000 1.162 246 R HN 0.085 nan 8.270 nan 0.000 0.465 247 P HA 0.057 nan 4.420 nan 0.000 0.270 247 P C -1.090 176.247 177.300 0.061 0.000 1.223 247 P CA -0.189 63.027 63.100 0.194 0.000 0.785 247 P CB 0.659 32.411 31.700 0.086 0.000 0.923 248 A N 2.244 125.079 122.820 0.026 0.000 2.511 248 A HA 0.141 4.453 4.320 -0.013 0.000 0.242 248 A C 0.197 177.759 177.584 -0.037 0.000 1.069 248 A CA 0.113 52.125 52.037 -0.042 0.000 0.763 248 A CB -0.353 18.611 19.000 -0.060 0.000 1.001 248 A HN 0.410 nan 8.150 nan 0.000 0.498 249 Q N 1.102 120.874 119.800 -0.047 0.000 2.226 249 Q HA 0.449 4.781 4.340 -0.013 0.000 0.256 249 Q C -2.491 173.485 176.000 -0.039 0.000 0.962 249 Q CA -1.962 53.824 55.803 -0.029 0.000 0.887 249 Q CB 0.479 29.217 28.738 -0.001 0.000 1.282 249 Q HN 0.476 nan 8.270 nan 0.000 0.449 250 P HA 0.025 nan 4.420 nan 0.000 0.271 250 P C 0.457 177.739 177.300 -0.029 0.000 1.216 250 P CA -0.220 62.861 63.100 -0.032 0.000 0.776 250 P CB 0.597 32.286 31.700 -0.019 0.000 0.881 251 L N 3.452 124.646 121.223 -0.047 0.000 2.217 251 L HA -0.071 4.261 4.340 -0.013 0.000 0.211 251 L C 1.030 177.897 176.870 -0.004 0.000 1.107 251 L CA 1.516 56.327 54.840 -0.049 0.000 0.783 251 L CB -0.789 41.217 42.059 -0.090 0.000 0.919 251 L HN 0.407 nan 8.230 nan 0.000 0.442 252 K N -0.947 119.452 120.400 -0.002 0.000 1.867 252 K HA -0.378 3.934 4.320 -0.013 0.000 0.140 252 K C 0.490 177.101 176.600 0.018 0.000 1.408 252 K CA 1.819 58.113 56.287 0.012 0.000 0.461 252 K CB -1.302 31.212 32.500 0.023 0.000 0.594 252 K HN 0.272 nan 8.250 nan 0.000 0.888 253 N N 2.181 120.899 118.700 0.031 0.000 3.115 253 N HA 0.040 4.772 4.740 -0.013 0.000 0.305 253 N C -0.723 174.818 175.510 0.051 0.000 1.305 253 N CA 0.159 53.231 53.050 0.035 0.000 1.154 253 N CB 0.083 38.592 38.487 0.036 0.000 1.454 253 N HN 0.144 nan 8.380 nan 0.000 0.551 254 R N -0.090 120.439 120.500 0.049 0.000 2.867 254 R HA 0.408 4.741 4.340 -0.013 0.000 0.268 254 R C -0.894 175.439 176.300 0.054 0.000 1.014 254 R CA -0.901 55.246 56.100 0.077 0.000 0.946 254 R CB 1.580 31.961 30.300 0.135 0.000 1.208 254 R HN 0.115 nan 8.270 nan 0.000 0.477 255 Q N 1.508 121.356 119.800 0.081 0.000 2.337 255 Q HA 0.446 4.778 4.340 -0.013 0.000 0.270 255 Q C -1.383 174.681 176.000 0.107 0.000 1.043 255 Q CA -0.537 55.306 55.803 0.066 0.000 0.794 255 Q CB 1.594 30.367 28.738 0.059 0.000 1.281 255 Q HN 0.554 nan 8.270 nan 0.000 0.446 256 I N 3.764 124.381 120.570 0.078 0.000 2.365 256 I HA 0.325 4.488 4.170 -0.013 0.000 0.291 256 I C -0.220 175.991 176.117 0.155 0.000 1.004 256 I CA -0.512 60.869 61.300 0.136 0.000 1.311 256 I CB 1.152 39.166 38.000 0.024 0.000 1.401 256 I HN 0.535 nan 8.210 nan 0.000 0.491 257 K N 5.230 125.752 120.400 0.203 0.000 2.203 257 K HA 0.798 5.110 4.320 -0.013 0.000 0.251 257 K C -0.801 175.890 176.600 0.151 0.000 0.944 257 K CA -0.753 55.611 56.287 0.128 0.000 0.829 257 K CB 2.269 34.819 32.500 0.083 0.000 1.125 257 K HN 0.646 nan 8.250 nan 0.000 0.430 258 A N 0.713 123.527 122.820 -0.009 0.000 2.337 258 A HA 0.315 4.628 4.320 -0.013 0.000 0.329 258 A C 0.682 178.059 177.584 -0.345 0.000 1.146 258 A CA -0.656 51.217 52.037 -0.272 0.000 0.800 258 A CB 1.005 19.671 19.000 -0.557 0.000 1.220 258 A HN 0.787 nan 8.150 nan 0.000 0.472 259 S N 0.521 115.928 115.700 -0.487 0.000 2.558 259 S HA 0.306 4.768 4.470 -0.013 0.000 0.217 259 S C 0.159 174.784 174.600 0.042 0.000 0.975 259 S CA 0.318 58.260 58.200 -0.430 0.000 0.912 259 S CB -0.715 61.876 63.200 -1.014 0.000 0.776 259 S HN 1.140 nan 8.310 nan 0.000 0.526 260 F N 0.675 120.598 119.950 -0.045 0.000 2.650 260 F HA 0.903 5.422 4.527 -0.013 0.000 0.320 260 F C -0.700 174.991 175.800 -0.182 0.000 1.091 260 F CA -1.599 56.345 58.000 -0.093 0.000 0.962 260 F CB 1.096 39.966 39.000 -0.216 0.000 1.363 260 F HN -0.008 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.183 120.400 -0.361 0.000 2.780 261 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 261 K CA 0.000 56.013 56.287 -0.456 0.000 0.838 261 K CB 0.000 32.041 32.500 -0.765 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543