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 3dc9_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HSFQVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.333 175.328 0.009 0.000 0.993 4 H CA 0.000 56.049 56.048 0.002 0.000 1.023 4 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 5 W N 2.312 123.479 121.300 -0.222 0.000 2.161 5 W HA 0.584 5.256 4.660 0.020 0.000 0.344 5 W C -0.494 175.961 176.519 -0.107 0.000 1.262 5 W CA 0.235 57.471 57.345 -0.182 0.000 1.270 5 W CB 0.211 29.353 29.460 -0.529 0.000 1.126 5 W HN 0.740 nan 8.180 nan 0.000 0.598 6 G N 0.839 109.759 108.800 0.201 0.000 2.635 6 G HA2 0.357 4.307 3.960 -0.017 0.000 0.194 6 G HA3 0.357 4.307 3.960 -0.017 0.000 0.194 6 G C -1.772 173.093 174.900 -0.059 0.000 1.198 6 G CA -0.688 44.364 45.100 -0.080 0.000 0.972 6 G HN 0.468 nan 8.290 nan 0.000 0.520 7 Y N 0.812 121.106 120.300 -0.009 0.000 2.707 7 Y HA 0.471 5.003 4.550 -0.029 0.000 0.249 7 Y C 1.431 177.277 175.900 -0.091 0.000 1.166 7 Y CA -0.096 58.001 58.100 -0.005 0.000 1.184 7 Y CB 1.166 39.621 38.460 -0.009 0.000 1.240 7 Y HN 0.663 nan 8.280 nan 0.000 0.547 8 G N 0.288 109.090 108.800 0.002 0.000 2.537 8 G HA2 0.184 4.134 3.960 -0.017 0.000 0.297 8 G HA3 0.184 4.134 3.960 -0.017 0.000 0.297 8 G C 0.815 175.703 174.900 -0.020 0.000 1.310 8 G CA -0.410 44.688 45.100 -0.002 0.000 1.027 8 G HN 0.200 nan 8.290 nan 0.000 0.505 9 K N -1.472 118.883 120.400 -0.076 0.000 2.148 9 K HA -0.070 4.240 4.320 -0.017 0.000 0.204 9 K C 1.519 177.976 176.600 -0.238 0.000 1.050 9 K CA 1.646 57.821 56.287 -0.187 0.000 0.942 9 K CB -0.136 32.152 32.500 -0.354 0.000 0.724 9 K HN 0.537 nan 8.250 nan 0.000 0.446 10 H N -0.611 118.423 119.070 -0.061 0.000 2.551 10 H HA 0.139 4.684 4.556 -0.019 0.000 0.271 10 H C 0.123 175.120 175.328 -0.551 0.000 0.984 10 H CA 0.748 56.645 56.048 -0.251 0.000 1.164 10 H CB 0.395 30.070 29.762 -0.145 0.000 1.437 10 H HN 0.480 nan 8.280 nan 0.000 0.550 11 N N -0.151 118.453 118.700 -0.160 0.000 2.217 11 N HA 0.065 4.795 4.740 -0.017 0.000 0.239 11 N C 0.716 176.359 175.510 0.221 0.000 1.330 11 N CA -0.042 52.987 53.050 -0.034 0.000 0.838 11 N CB -0.068 38.442 38.487 0.039 0.000 1.287 11 N HN 0.035 nan 8.380 nan 0.000 0.498 12 G N 1.186 110.084 108.800 0.163 0.000 2.563 12 G HA2 0.343 4.292 3.960 -0.017 0.000 0.283 12 G HA3 0.343 4.292 3.960 -0.017 0.000 0.283 12 G C -1.534 173.077 174.900 -0.481 0.000 1.309 12 G CA -1.243 43.846 45.100 -0.018 0.000 1.022 12 G HN -0.099 nan 8.290 nan 0.000 0.501 13 P HA -0.170 nan 4.420 nan 0.000 0.217 13 P C 1.795 178.592 177.300 -0.838 0.000 1.151 13 P CA 1.710 63.729 63.100 -1.802 0.000 0.849 13 P CB 0.136 31.166 31.700 -1.116 0.000 0.787 14 E N -1.583 118.345 120.200 -0.452 0.000 2.409 14 E HA -0.215 4.124 4.350 -0.017 0.000 0.198 14 E C 1.224 177.728 176.600 -0.159 0.000 1.024 14 E CA 1.230 57.461 56.400 -0.282 0.000 0.861 14 E CB -0.967 28.549 29.700 -0.305 0.000 0.788 14 E HN 0.482 nan 8.360 nan 0.000 0.521 15 H N -1.361 117.695 119.070 -0.024 0.000 2.595 15 H HA 0.046 4.592 4.556 -0.016 0.000 0.265 15 H C 1.083 176.523 175.328 0.187 0.000 0.953 15 H CA 0.169 56.277 56.048 0.100 0.000 1.197 15 H CB 0.029 29.855 29.762 0.108 0.000 1.438 15 H HN 0.227 nan 8.280 nan 0.000 0.531 16 W N 1.838 123.237 121.300 0.166 0.000 2.350 16 W HA -0.140 4.512 4.660 -0.014 0.000 0.289 16 W C 2.375 178.971 176.519 0.128 0.000 1.215 16 W CA 1.357 58.789 57.345 0.145 0.000 1.236 16 W CB -1.186 28.299 29.460 0.042 0.000 1.130 16 W HN 0.577 nan 8.180 nan 0.000 0.541 17 H N -0.927 118.310 119.070 0.278 0.000 2.489 17 H HA 0.002 4.548 4.556 -0.017 0.000 0.293 17 H C 1.782 177.175 175.328 0.107 0.000 1.066 17 H CA 1.727 57.877 56.048 0.169 0.000 1.305 17 H CB -0.575 29.240 29.762 0.088 0.000 1.386 17 H HN 0.021 nan 8.280 nan 0.000 0.551 18 K N 0.195 120.231 120.400 -0.607 0.000 2.097 18 K HA -0.094 4.215 4.320 -0.017 0.000 0.205 18 K C 1.115 177.586 176.600 -0.216 0.000 1.050 18 K CA 1.414 57.473 56.287 -0.380 0.000 0.938 18 K CB 0.179 32.482 32.500 -0.328 0.000 0.718 18 K HN 0.459 nan 8.250 nan 0.000 0.442 19 D N -0.633 119.622 120.400 -0.242 0.000 2.327 19 D HA 0.026 4.655 4.640 -0.017 0.000 0.205 19 D C -0.289 175.495 176.300 -0.859 0.000 0.989 19 D CA 0.700 54.373 54.000 -0.546 0.000 0.873 19 D CB 0.452 40.819 40.800 -0.720 0.000 0.955 19 D HN 0.048 nan 8.370 nan 0.000 0.515 20 F N 0.301 120.232 119.950 -0.031 0.000 2.686 20 F HA 0.300 4.815 4.527 -0.019 0.000 0.365 20 F C -1.919 173.899 175.800 0.029 0.000 1.196 20 F CA -1.973 56.007 58.000 -0.033 0.000 1.198 20 F CB 1.868 40.804 39.000 -0.107 0.000 1.454 20 F HN -0.245 nan 8.300 nan 0.000 0.539 21 P HA -0.098 nan 4.420 nan 0.000 0.226 21 P C 1.922 179.301 177.300 0.132 0.000 1.153 21 P CA 0.969 64.148 63.100 0.131 0.000 0.777 21 P CB 0.462 32.206 31.700 0.074 0.000 0.794 22 I N -0.698 119.949 120.570 0.129 0.000 2.916 22 I HA -0.189 3.971 4.170 -0.017 0.000 0.267 22 I C 1.741 177.924 176.117 0.111 0.000 1.263 22 I CA 0.524 61.884 61.300 0.100 0.000 1.471 22 I CB -0.162 37.886 38.000 0.080 0.000 1.089 22 I HN -0.085 nan 8.210 nan 0.000 0.468 23 A N 0.721 123.637 122.820 0.159 0.000 2.032 23 A HA -0.214 4.096 4.320 -0.017 0.000 0.221 23 A C 1.962 179.609 177.584 0.105 0.000 1.165 23 A CA 1.430 53.565 52.037 0.163 0.000 0.645 23 A CB -0.326 18.828 19.000 0.257 0.000 0.807 23 A HN 0.452 nan 8.150 nan 0.000 0.453 24 K N 0.128 120.581 120.400 0.088 0.000 2.493 24 K HA 0.194 4.504 4.320 -0.017 0.000 0.207 24 K C 0.885 177.507 176.600 0.037 0.000 1.033 24 K CA 0.207 56.516 56.287 0.036 0.000 1.161 24 K CB 0.282 32.788 32.500 0.011 0.000 0.873 24 K HN 0.391 nan 8.250 nan 0.000 0.491 25 G N 1.112 109.943 108.800 0.052 0.000 2.683 25 G HA2 -0.054 3.896 3.960 -0.017 0.000 0.260 25 G HA3 -0.054 3.896 3.960 -0.017 0.000 0.260 25 G C 0.606 175.534 174.900 0.046 0.000 1.238 25 G CA -0.337 44.793 45.100 0.050 0.000 0.934 25 G HN 0.095 nan 8.290 nan 0.000 0.534 26 E N -0.563 119.666 120.200 0.049 0.000 2.385 26 E HA -0.031 4.309 4.350 -0.017 0.000 0.194 26 E C 1.449 178.091 176.600 0.071 0.000 1.013 26 E CA 0.402 56.832 56.400 0.049 0.000 0.866 26 E CB 0.306 30.032 29.700 0.045 0.000 0.832 26 E HN 0.654 nan 8.360 nan 0.000 0.500 27 R N 0.658 121.212 120.500 0.089 0.000 2.718 27 R HA 0.232 4.562 4.340 -0.017 0.000 0.307 27 R C -0.177 176.219 176.300 0.160 0.000 1.244 27 R CA -0.390 55.790 56.100 0.133 0.000 1.348 27 R CB 0.348 30.730 30.300 0.135 0.000 1.304 27 R HN -0.235 nan 8.270 nan 0.000 0.663 28 Q N 0.832 120.710 119.800 0.129 0.000 2.312 28 Q HA 0.383 4.712 4.340 -0.017 0.000 0.236 28 Q C -0.459 175.628 176.000 0.146 0.000 0.965 28 Q CA -0.128 55.752 55.803 0.128 0.000 0.894 28 Q CB 2.064 30.851 28.738 0.082 0.000 1.225 28 Q HN 0.373 nan 8.270 nan 0.000 0.478 29 S N 1.694 117.474 115.700 0.133 0.000 2.599 29 S HA 0.659 5.118 4.470 -0.017 0.000 0.294 29 S C -2.355 172.207 174.600 -0.064 0.000 1.094 29 S CA -1.121 57.098 58.200 0.032 0.000 0.931 29 S CB 2.094 65.296 63.200 0.003 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.514 nan 4.420 nan 0.000 0.293 30 P C -0.971 176.141 177.300 -0.313 0.000 1.304 30 P CA -0.435 62.319 63.100 -0.577 0.000 0.767 30 P CB 0.526 31.721 31.700 -0.843 0.000 1.247 31 V N -4.513 115.214 119.914 -0.312 0.000 3.130 31 V HA 0.548 4.658 4.120 -0.017 0.000 0.310 31 V C -0.844 175.166 176.094 -0.140 0.000 1.158 31 V CA -1.118 61.049 62.300 -0.223 0.000 1.029 31 V CB 1.450 33.046 31.823 -0.378 0.000 1.057 31 V HN 0.425 nan 8.190 nan 0.000 0.436 32 D N 0.953 121.271 120.400 -0.137 0.000 2.308 32 D HA 0.424 5.054 4.640 -0.017 0.000 0.251 32 D C -0.328 175.863 176.300 -0.182 0.000 1.127 32 D CA -0.086 53.843 54.000 -0.119 0.000 0.876 32 D CB 0.865 41.603 40.800 -0.103 0.000 1.176 32 D HN 0.636 nan 8.370 nan 0.000 0.446 33 I N 3.660 124.097 120.570 -0.221 0.000 2.291 33 I HA 0.103 4.262 4.170 -0.017 0.000 0.292 33 I C 0.219 176.134 176.117 -0.336 0.000 1.064 33 I CA -0.463 60.610 61.300 -0.378 0.000 1.269 33 I CB 0.801 38.401 38.000 -0.666 0.000 1.418 33 I HN 0.368 nan 8.210 nan 0.000 0.485 34 D N 5.550 125.806 120.400 -0.240 0.000 2.352 34 D HA 0.017 4.647 4.640 -0.017 0.000 0.245 34 D C 1.371 177.571 176.300 -0.168 0.000 1.224 34 D CA -0.110 53.799 54.000 -0.151 0.000 0.879 34 D CB 1.302 42.058 40.800 -0.073 0.000 1.057 34 D HN 0.648 nan 8.370 nan 0.000 0.491 35 T N 1.034 115.467 114.554 -0.202 0.000 3.035 35 T HA -0.119 4.221 4.350 -0.017 0.000 0.268 35 T C 1.320 175.897 174.700 -0.204 0.000 1.109 35 T CA 1.038 63.026 62.100 -0.186 0.000 1.119 35 T CB -0.295 68.484 68.868 -0.149 0.000 0.900 35 T HN 0.484 nan 8.240 nan 0.000 0.503 36 H N 0.895 119.974 119.070 0.015 0.000 2.544 36 H HA 0.179 4.725 4.556 -0.017 0.000 0.269 36 H C 2.477 177.810 175.328 0.009 0.000 0.970 36 H CA 1.311 57.370 56.048 0.019 0.000 1.219 36 H CB 0.375 30.143 29.762 0.009 0.000 1.421 36 H HN 0.579 nan 8.280 nan 0.000 0.555 37 T N -2.183 112.416 114.554 0.076 0.000 3.040 37 T HA 0.383 4.723 4.350 -0.017 0.000 0.250 37 T C 1.048 175.761 174.700 0.021 0.000 1.058 37 T CA -0.042 62.083 62.100 0.043 0.000 0.988 37 T CB -0.022 68.858 68.868 0.020 0.000 0.993 37 T HN 0.266 nan 8.240 nan 0.000 0.519 38 A N 1.618 124.444 122.820 0.011 0.000 2.477 38 A HA 0.501 4.811 4.320 -0.017 0.000 0.246 38 A C 0.241 177.856 177.584 0.052 0.000 1.078 38 A CA -0.376 51.683 52.037 0.037 0.000 0.770 38 A CB 0.053 19.106 19.000 0.088 0.000 1.011 38 A HN 0.542 nan 8.150 nan 0.000 0.494 39 K N 2.071 122.501 120.400 0.051 0.000 2.248 39 K HA 0.326 4.635 4.320 -0.017 0.000 0.281 39 K C -0.723 175.896 176.600 0.030 0.000 1.054 39 K CA -0.397 55.914 56.287 0.040 0.000 0.903 39 K CB 0.335 32.848 32.500 0.021 0.000 1.077 39 K HN 0.610 nan 8.250 nan 0.000 0.474 40 Y N 3.515 123.759 120.300 -0.093 0.000 2.526 40 Y HA 0.148 4.687 4.550 -0.017 0.000 0.330 40 Y C -0.649 175.198 175.900 -0.088 0.000 1.156 40 Y CA -0.036 57.977 58.100 -0.144 0.000 1.419 40 Y CB 0.683 39.054 38.460 -0.148 0.000 1.250 40 Y HN 0.654 nan 8.280 nan 0.000 0.540 41 D N 8.443 128.354 120.400 -0.814 0.000 2.454 41 D HA 0.324 4.953 4.640 -0.017 0.000 0.247 41 D C -2.331 173.452 176.300 -0.861 0.000 1.129 41 D CA -2.517 51.081 54.000 -0.670 0.000 0.877 41 D CB 1.836 42.465 40.800 -0.284 0.000 1.082 41 D HN 0.318 nan 8.370 nan 0.000 0.537 42 P HA -0.081 nan 4.420 nan 0.000 0.230 42 P C 1.235 178.417 177.300 -0.197 0.000 1.158 42 P CA 0.651 63.478 63.100 -0.455 0.000 0.769 42 P CB 0.185 31.780 31.700 -0.175 0.000 0.807 43 S N -1.377 114.210 115.700 -0.188 0.000 2.515 43 S HA -0.021 4.438 4.470 -0.017 0.000 0.231 43 S C 0.792 175.354 174.600 -0.063 0.000 0.987 43 S CA 0.132 58.275 58.200 -0.095 0.000 0.936 43 S CB -1.141 62.012 63.200 -0.078 0.000 0.766 43 S HN 0.042 nan 8.310 nan 0.000 0.528 44 L N 2.412 123.584 121.223 -0.085 0.000 2.380 44 L HA 0.304 4.634 4.340 -0.017 0.000 0.273 44 L C 0.504 177.396 176.870 0.037 0.000 1.138 44 L CA -0.403 54.436 54.840 -0.003 0.000 0.832 44 L CB 0.638 42.691 42.059 -0.009 0.000 1.124 44 L HN 0.149 nan 8.230 nan 0.000 0.454 45 K N 3.243 123.690 120.400 0.077 0.000 2.090 45 K HA 0.434 4.744 4.320 -0.017 0.000 0.250 45 K C -2.323 174.355 176.600 0.130 0.000 1.004 45 K CA -1.792 54.535 56.287 0.068 0.000 0.919 45 K CB 0.514 33.032 32.500 0.031 0.000 1.045 45 K HN 0.226 nan 8.250 nan 0.000 0.471 46 P HA 0.086 nan 4.420 nan 0.000 0.269 46 P C -0.111 177.223 177.300 0.057 0.000 1.215 46 P CA -0.106 63.061 63.100 0.112 0.000 0.780 46 P CB 0.409 32.134 31.700 0.043 0.000 0.898 47 L N 1.046 122.290 121.223 0.034 0.000 2.439 47 L HA 0.189 4.519 4.340 -0.017 0.000 0.269 47 L C 0.897 177.691 176.870 -0.127 0.000 1.179 47 L CA 0.339 55.100 54.840 -0.132 0.000 0.828 47 L CB 0.459 42.385 42.059 -0.223 0.000 1.106 47 L HN 0.367 nan 8.230 nan 0.000 0.467 48 S N 2.267 117.870 115.700 -0.162 0.000 2.594 48 S HA 0.466 4.926 4.470 -0.017 0.000 0.322 48 S C -0.742 173.723 174.600 -0.224 0.000 1.085 48 S CA -0.664 57.443 58.200 -0.155 0.000 1.116 48 S CB 0.781 63.914 63.200 -0.112 0.000 0.979 48 S HN 0.274 nan 8.310 nan 0.000 0.465 49 V N 5.331 125.079 119.914 -0.276 0.000 2.328 49 V HA 0.448 4.558 4.120 -0.017 0.000 0.278 49 V C -0.194 175.670 176.094 -0.382 0.000 1.021 49 V CA -0.547 61.476 62.300 -0.462 0.000 0.838 49 V CB 1.394 32.843 31.823 -0.623 0.000 0.999 49 V HN 0.898 nan 8.190 nan 0.000 0.447 50 S N 5.495 121.034 115.700 -0.268 0.000 2.516 50 S HA 0.459 4.918 4.470 -0.017 0.000 0.268 50 S C -0.298 174.380 174.600 0.129 0.000 1.251 50 S CA -0.434 57.719 58.200 -0.079 0.000 1.153 50 S CB 0.234 63.419 63.200 -0.025 0.000 1.009 50 S HN 0.645 nan 8.310 nan 0.000 0.479 51 Y N 1.868 122.147 120.300 -0.035 0.000 2.531 51 Y HA 0.128 4.669 4.550 -0.015 0.000 0.249 51 Y C 1.766 177.657 175.900 -0.015 0.000 1.168 51 Y CA -1.460 56.620 58.100 -0.033 0.000 1.226 51 Y CB -0.158 38.274 38.460 -0.047 0.000 1.177 51 Y HN 0.619 nan 8.280 nan 0.000 0.527 52 D N -0.583 119.892 120.400 0.126 0.000 2.219 52 D HA -0.176 4.454 4.640 -0.017 0.000 0.205 52 D C 0.928 177.267 176.300 0.064 0.000 0.970 52 D CA 0.950 54.994 54.000 0.073 0.000 0.851 52 D CB 0.173 40.996 40.800 0.039 0.000 0.943 52 D HN 0.206 nan 8.370 nan 0.000 0.488 53 Q N 0.341 120.183 119.800 0.071 0.000 2.220 53 Q HA 0.384 4.714 4.340 -0.017 0.000 0.205 53 Q C -0.128 175.923 176.000 0.084 0.000 0.865 53 Q CA -0.255 55.587 55.803 0.064 0.000 0.960 53 Q CB 0.662 29.432 28.738 0.053 0.000 1.097 53 Q HN 0.370 nan 8.270 nan 0.000 0.493 54 A N 0.094 122.972 122.820 0.096 0.000 2.561 54 A HA 0.225 4.535 4.320 -0.017 0.000 0.234 54 A C -0.012 177.701 177.584 0.214 0.000 1.055 54 A CA 0.474 52.596 52.037 0.142 0.000 0.756 54 A CB 0.261 19.317 19.000 0.094 0.000 0.986 54 A HN 0.175 nan 8.150 nan 0.000 0.505 55 T N 2.562 117.290 114.554 0.290 0.000 2.977 55 T HA 0.433 4.772 4.350 -0.017 0.000 0.346 55 T C 0.262 175.053 174.700 0.151 0.000 1.140 55 T CA 0.026 62.243 62.100 0.195 0.000 1.040 55 T CB 0.310 69.251 68.868 0.121 0.000 1.046 55 T HN 0.952 nan 8.240 nan 0.000 0.494 56 S N 3.310 118.996 115.700 -0.023 0.000 2.580 56 S HA 0.496 4.956 4.470 -0.017 0.000 0.274 56 S C 0.891 175.358 174.600 -0.221 0.000 1.329 56 S CA -0.767 57.141 58.200 -0.486 0.000 1.036 56 S CB 0.886 63.802 63.200 -0.473 0.000 0.919 56 S HN 0.573 nan 8.310 nan 0.000 0.515 57 L N 0.621 121.708 121.223 -0.227 0.000 2.600 57 L HA 0.491 4.820 4.340 -0.017 0.000 0.213 57 L C 1.210 178.055 176.870 -0.042 0.000 1.045 57 L CA 0.052 54.835 54.840 -0.095 0.000 0.863 57 L CB 0.173 42.191 42.059 -0.069 0.000 1.189 57 L HN 0.704 nan 8.230 nan 0.000 0.484 58 R N -0.083 120.383 120.500 -0.057 0.000 2.663 58 R HA 0.532 4.862 4.340 -0.017 0.000 0.267 58 R C -2.008 174.237 176.300 -0.090 0.000 1.038 58 R CA -0.551 55.533 56.100 -0.027 0.000 0.886 58 R CB 2.737 33.008 30.300 -0.049 0.000 1.249 58 R HN -0.020 nan 8.270 nan 0.000 0.463 59 I N 4.016 124.511 120.570 -0.125 0.000 2.509 59 I HA 0.519 4.679 4.170 -0.017 0.000 0.293 59 I C -1.754 174.277 176.117 -0.143 0.000 1.020 59 I CA -1.084 60.066 61.300 -0.251 0.000 1.088 59 I CB 1.726 39.400 38.000 -0.544 0.000 1.267 59 I HN 0.605 nan 8.210 nan 0.000 0.430 60 L N 7.740 128.913 121.223 -0.082 0.000 2.431 60 L HA 0.531 4.861 4.340 -0.017 0.000 0.266 60 L C -1.303 175.583 176.870 0.027 0.000 0.978 60 L CA -0.332 54.487 54.840 -0.035 0.000 0.822 60 L CB 1.788 43.828 42.059 -0.031 0.000 1.310 60 L HN 0.613 nan 8.230 nan 0.000 0.409 61 N N 2.646 121.359 118.700 0.022 0.000 2.415 61 N HA 0.123 4.852 4.740 -0.017 0.000 0.246 61 N C -0.172 175.367 175.510 0.049 0.000 1.078 61 N CA -0.110 52.979 53.050 0.066 0.000 0.942 61 N CB 0.618 39.123 38.487 0.030 0.000 1.140 61 N HN 0.815 nan 8.380 nan 0.000 0.501 62 N N 2.944 121.688 118.700 0.073 0.000 2.314 62 N HA 0.157 4.887 4.740 -0.017 0.000 0.200 62 N C 1.085 176.612 175.510 0.027 0.000 1.135 62 N CA 0.281 53.368 53.050 0.062 0.000 0.835 62 N CB 0.179 38.720 38.487 0.089 0.000 0.989 62 N HN 0.621 nan 8.380 nan 0.000 0.478 63 G N -0.440 108.352 108.800 -0.014 0.000 2.217 63 G HA2 -0.340 3.610 3.960 -0.017 0.000 0.246 63 G HA3 -0.340 3.610 3.960 -0.017 0.000 0.246 63 G C 0.627 175.361 174.900 -0.277 0.000 0.990 63 G CA 0.602 45.600 45.100 -0.169 0.000 0.627 63 G HN 0.607 nan 8.290 nan 0.000 0.522 64 H N -0.232 118.937 119.070 0.165 0.000 3.457 64 H HA 0.532 5.100 4.556 0.020 0.000 0.255 64 H C 1.170 176.624 175.328 0.209 0.000 1.082 64 H CA 1.035 57.254 56.048 0.285 0.000 1.189 64 H CB 1.053 30.946 29.762 0.219 0.000 1.511 64 H HN 0.848 nan 8.280 nan 0.000 0.527 65 S N -0.372 115.450 115.700 0.203 0.000 2.714 65 S HA 0.405 4.865 4.470 -0.017 0.000 0.280 65 S C -1.564 173.172 174.600 0.227 0.000 1.200 65 S CA -1.074 57.197 58.200 0.118 0.000 0.900 65 S CB 0.808 63.973 63.200 -0.060 0.000 1.235 65 S HN 0.157 nan 8.310 nan 0.000 0.512 66 F N 0.594 120.656 119.950 0.186 0.000 2.561 66 F HA 0.892 5.396 4.527 -0.037 0.000 0.321 66 F C -0.656 175.176 175.800 0.054 0.000 1.065 66 F CA -0.847 57.182 58.000 0.049 0.000 0.934 66 F CB 1.707 40.668 39.000 -0.064 0.000 1.215 66 F HN 0.891 nan 8.300 nan 0.000 0.471 67 Q N 1.481 121.322 119.800 0.069 0.000 2.359 67 Q HA 0.706 5.036 4.340 -0.017 0.000 0.274 67 Q C -2.135 173.750 176.000 -0.190 0.000 1.074 67 Q CA -1.204 54.550 55.803 -0.082 0.000 0.810 67 Q CB 2.574 31.289 28.738 -0.038 0.000 1.342 67 Q HN 0.658 nan 8.270 nan 0.000 0.427 68 V N 2.264 121.888 119.914 -0.483 0.000 2.407 68 V HA 0.276 4.386 4.120 -0.017 0.000 0.278 68 V C -0.270 175.577 176.094 -0.412 0.000 1.037 68 V CA -0.343 61.601 62.300 -0.593 0.000 0.900 68 V CB 1.186 32.381 31.823 -1.046 0.000 0.983 68 V HN 0.776 nan 8.190 nan 0.000 0.459 69 E N 3.714 123.724 120.200 -0.316 0.000 2.202 69 E HA 0.621 4.961 4.350 -0.017 0.000 0.272 69 E C -1.445 174.962 176.600 -0.321 0.000 0.951 69 E CA -0.417 55.882 56.400 -0.169 0.000 0.813 69 E CB 2.005 31.643 29.700 -0.104 0.000 1.151 69 E HN 0.490 nan 8.360 nan 0.000 0.398 70 F N 0.573 120.516 119.950 -0.011 0.000 2.561 70 F HA 0.176 4.694 4.527 -0.016 0.000 0.321 70 F C 0.229 176.051 175.800 0.038 0.000 1.065 70 F CA -1.065 56.948 58.000 0.022 0.000 0.934 70 F CB 1.347 40.354 39.000 0.011 0.000 1.215 70 F HN 0.310 nan 8.300 nan 0.000 0.471 71 D N 1.594 122.120 120.400 0.211 0.000 2.358 71 D HA 0.081 4.711 4.640 -0.017 0.000 0.258 71 D C -0.158 176.255 176.300 0.190 0.000 1.223 71 D CA -0.032 54.063 54.000 0.158 0.000 0.886 71 D CB 0.527 41.396 40.800 0.114 0.000 1.120 71 D HN 0.537 nan 8.370 nan 0.000 0.482 72 D N 0.939 121.465 120.400 0.210 0.000 2.670 72 D HA -0.027 4.602 4.640 -0.017 0.000 0.255 72 D C 0.636 177.098 176.300 0.270 0.000 1.286 72 D CA -0.273 53.878 54.000 0.252 0.000 0.830 72 D CB -0.446 40.617 40.800 0.437 0.000 1.065 72 D HN 0.180 nan 8.370 nan 0.000 0.486 73 S N -1.161 114.651 115.700 0.186 0.000 2.603 73 S HA 0.096 4.556 4.470 -0.017 0.000 0.220 73 S C 0.647 175.320 174.600 0.121 0.000 0.967 73 S CA -0.065 58.234 58.200 0.164 0.000 0.920 73 S CB 0.033 63.302 63.200 0.115 0.000 0.773 73 S HN 0.291 nan 8.310 nan 0.000 0.529 74 Q N -0.246 119.609 119.800 0.093 0.000 2.630 74 Q HA 0.276 4.606 4.340 -0.017 0.000 0.295 74 Q C -1.959 174.051 176.000 0.018 0.000 0.944 74 Q CA -0.853 54.980 55.803 0.050 0.000 0.766 74 Q CB 1.057 29.823 28.738 0.047 0.000 1.471 74 Q HN 0.048 nan 8.270 nan 0.000 0.416 75 D N 1.609 122.006 120.400 -0.005 0.000 2.688 75 D HA 0.100 4.730 4.640 -0.017 0.000 0.228 75 D C 0.304 176.607 176.300 0.006 0.000 1.116 75 D CA 0.460 54.446 54.000 -0.024 0.000 1.023 75 D CB 0.399 41.177 40.800 -0.037 0.000 1.100 75 D HN 0.255 nan 8.370 nan 0.000 0.487 76 K N 0.137 120.551 120.400 0.023 0.000 2.141 76 K HA 0.216 4.526 4.320 -0.017 0.000 0.202 76 K C 0.558 177.194 176.600 0.059 0.000 1.045 76 K CA 0.374 56.688 56.287 0.045 0.000 0.971 76 K CB 0.624 33.163 32.500 0.065 0.000 0.795 76 K HN 0.130 nan 8.250 nan 0.000 0.459 77 A N 1.825 124.676 122.820 0.051 0.000 2.410 77 A HA 0.472 4.782 4.320 -0.017 0.000 0.289 77 A C -0.664 177.015 177.584 0.158 0.000 1.200 77 A CA -0.667 51.429 52.037 0.099 0.000 0.751 77 A CB 0.786 19.704 19.000 -0.136 0.000 1.161 77 A HN 0.029 nan 8.150 nan 0.000 0.459 78 V N 0.449 120.490 119.914 0.211 0.000 3.078 78 V HA 0.910 5.020 4.120 -0.017 0.000 0.311 78 V C -1.199 174.934 176.094 0.065 0.000 1.138 78 V CA -1.020 61.361 62.300 0.135 0.000 1.007 78 V CB 1.754 33.588 31.823 0.019 0.000 1.045 78 V HN 0.949 nan 8.190 nan 0.000 0.432 79 L N 2.803 124.007 121.223 -0.032 0.000 2.341 79 L HA 0.818 5.148 4.340 -0.017 0.000 0.278 79 L C -0.264 176.512 176.870 -0.157 0.000 1.005 79 L CA 0.075 54.771 54.840 -0.240 0.000 0.818 79 L CB 1.437 43.132 42.059 -0.608 0.000 1.259 79 L HN 0.960 nan 8.230 nan 0.000 0.418 80 K N 2.924 123.222 120.400 -0.169 0.000 2.469 80 K HA 0.869 5.179 4.320 -0.017 0.000 0.268 80 K C -0.347 176.167 176.600 -0.144 0.000 1.027 80 K CA -0.637 55.585 56.287 -0.108 0.000 0.893 80 K CB 1.819 34.280 32.500 -0.065 0.000 1.460 80 K HN 0.881 nan 8.250 nan 0.000 0.449 81 G N -0.041 108.700 108.800 -0.099 0.000 2.584 81 G HA2 0.059 4.009 3.960 -0.017 0.000 0.229 81 G HA3 0.059 4.009 3.960 -0.017 0.000 0.229 81 G C 0.468 175.295 174.900 -0.122 0.000 1.320 81 G CA 0.086 45.132 45.100 -0.089 0.000 0.891 81 G HN 1.262 nan 8.290 nan 0.000 0.573 82 G N -0.398 108.353 108.800 -0.082 0.000 2.634 82 G HA2 -0.074 3.875 3.960 -0.017 0.000 0.309 82 G HA3 -0.074 3.875 3.960 -0.017 0.000 0.309 82 G C -0.358 174.539 174.900 -0.005 0.000 1.265 82 G CA 1.901 46.967 45.100 -0.056 0.000 0.998 82 G HN 1.598 nan 8.290 nan 0.000 0.551 83 P HA 0.304 nan 4.420 nan 0.000 0.262 83 P C 0.503 177.776 177.300 -0.046 0.000 1.304 83 P CA 0.089 63.187 63.100 -0.003 0.000 0.859 83 P CB -0.032 31.686 31.700 0.029 0.000 1.310 84 L N 0.898 122.062 121.223 -0.099 0.000 2.375 84 L HA 0.358 4.687 4.340 -0.017 0.000 0.271 84 L C 0.498 177.383 176.870 0.025 0.000 1.107 84 L CA -0.603 54.194 54.840 -0.070 0.000 0.806 84 L CB 0.524 42.466 42.059 -0.196 0.000 1.146 84 L HN -0.120 nan 8.230 nan 0.000 0.447 85 D N 1.883 122.342 120.400 0.098 0.000 2.414 85 D HA 0.617 5.247 4.640 -0.017 0.000 0.232 85 D C 0.095 176.456 176.300 0.103 0.000 1.070 85 D CA 0.147 54.191 54.000 0.073 0.000 0.839 85 D CB 1.430 42.258 40.800 0.045 0.000 1.079 85 D HN 0.796 nan 8.370 nan 0.000 0.521 86 G N 1.954 110.786 108.800 0.053 0.000 2.549 86 G HA2 0.052 4.001 3.960 -0.017 0.000 0.404 86 G HA3 0.052 4.001 3.960 -0.017 0.000 0.404 86 G C -0.666 174.260 174.900 0.043 0.000 1.292 86 G CA -0.497 44.596 45.100 -0.012 0.000 0.935 86 G HN 0.649 nan 8.290 nan 0.000 0.512 87 T N 0.819 115.321 114.554 -0.087 0.000 2.797 87 T HA 0.639 4.979 4.350 -0.017 0.000 0.279 87 T C -1.221 173.375 174.700 -0.173 0.000 0.991 87 T CA -0.014 62.052 62.100 -0.057 0.000 0.979 87 T CB 1.120 69.922 68.868 -0.110 0.000 0.943 87 T HN 0.501 nan 8.240 nan 0.000 0.444 88 Y N 1.850 122.045 120.300 -0.176 0.000 2.350 88 Y HA 0.479 5.018 4.550 -0.018 0.000 0.338 88 Y C 0.736 176.527 175.900 -0.182 0.000 0.961 88 Y CA -1.136 56.851 58.100 -0.189 0.000 1.100 88 Y CB 1.237 39.625 38.460 -0.119 0.000 1.179 88 Y HN 0.357 nan 8.280 nan 0.000 0.454 89 R N 2.442 122.756 120.500 -0.310 0.000 2.349 89 R HA 0.375 4.705 4.340 -0.017 0.000 0.299 89 R C -0.859 175.377 176.300 -0.106 0.000 1.027 89 R CA -1.129 54.809 56.100 -0.272 0.000 0.958 89 R CB 1.152 31.083 30.300 -0.614 0.000 1.047 89 R HN 0.545 nan 8.270 nan 0.000 0.468 90 L N 4.084 125.290 121.223 -0.029 0.000 2.462 90 L HA 0.044 4.374 4.340 -0.017 0.000 0.272 90 L C 0.578 177.406 176.870 -0.070 0.000 1.166 90 L CA 0.905 55.579 54.840 -0.277 0.000 0.880 90 L CB 0.455 42.197 42.059 -0.528 0.000 1.142 90 L HN 0.793 nan 8.230 nan 0.000 0.473 91 I N 2.325 122.914 120.570 0.031 0.000 3.971 91 I HA 0.185 4.345 4.170 -0.017 0.000 0.303 91 I C -0.355 175.865 176.117 0.172 0.000 1.233 91 I CA -0.005 61.404 61.300 0.183 0.000 1.346 91 I CB 0.301 38.446 38.000 0.242 0.000 1.273 91 I HN 0.879 nan 8.210 nan 0.000 0.448 92 Q N 0.519 120.388 119.800 0.115 0.000 2.633 92 Q HA 0.413 4.743 4.340 -0.017 0.000 0.289 92 Q C -1.246 174.853 176.000 0.166 0.000 0.940 92 Q CA -0.806 55.095 55.803 0.163 0.000 0.785 92 Q CB 1.397 30.164 28.738 0.049 0.000 1.467 92 Q HN 0.168 nan 8.270 nan 0.000 0.401 93 F N -1.419 118.613 119.950 0.136 0.000 2.603 93 F HA 0.920 5.442 4.527 -0.010 0.000 0.317 93 F C -0.640 175.107 175.800 -0.090 0.000 1.066 93 F CA -0.655 57.311 58.000 -0.056 0.000 0.941 93 F CB 1.888 40.826 39.000 -0.103 0.000 1.291 93 F HN 0.865 nan 8.300 nan 0.000 0.472 94 H N -0.831 118.248 119.070 0.014 0.000 2.933 94 H HA 0.631 5.180 4.556 -0.011 0.000 0.310 94 H C -2.304 172.783 175.328 -0.402 0.000 1.351 94 H CA -1.148 54.764 56.048 -0.227 0.000 1.137 94 H CB 1.789 31.450 29.762 -0.170 0.000 1.853 94 H HN 0.669 nan 8.280 nan 0.000 0.539 95 F N -0.115 119.722 119.950 -0.189 0.000 2.611 95 F HA 0.476 4.989 4.527 -0.024 0.000 0.324 95 F C 0.080 175.838 175.800 -0.070 0.000 1.061 95 F CA -0.644 57.331 58.000 -0.041 0.000 0.954 95 F CB 2.041 41.062 39.000 0.035 0.000 1.301 95 F HN 0.423 nan 8.300 nan 0.000 0.482 96 H N 0.166 119.532 119.070 0.494 0.000 2.600 96 H HA 0.403 4.952 4.556 -0.011 0.000 0.357 96 H C -1.449 174.201 175.328 0.536 0.000 1.106 96 H CA -0.915 55.317 56.048 0.307 0.000 1.193 96 H CB 2.246 32.147 29.762 0.232 0.000 1.594 96 H HN 0.818 nan 8.280 nan 0.000 0.526 97 W N 1.202 122.757 121.300 0.425 0.000 2.988 97 W HA 0.669 5.308 4.660 -0.035 0.000 0.355 97 W C -0.947 175.795 176.519 0.372 0.000 1.233 97 W CA -1.345 56.221 57.345 0.368 0.000 1.176 97 W CB 0.529 30.242 29.460 0.422 0.000 1.477 97 W HN 0.711 nan 8.180 nan 0.000 0.582 98 G N -0.258 108.852 108.800 0.517 0.000 2.597 98 G HA2 0.432 4.382 3.960 -0.017 0.000 0.317 98 G HA3 0.432 4.382 3.960 -0.017 0.000 0.317 98 G C 0.201 175.340 174.900 0.398 0.000 1.230 98 G CA -0.434 44.910 45.100 0.406 0.000 0.996 98 G HN 0.939 nan 8.290 nan 0.000 0.490 99 S N -1.274 114.615 115.700 0.314 0.000 2.527 99 S HA 0.256 4.716 4.470 -0.017 0.000 0.222 99 S C 0.581 175.291 174.600 0.184 0.000 0.985 99 S CA 0.168 58.514 58.200 0.243 0.000 0.921 99 S CB -0.332 62.989 63.200 0.201 0.000 0.772 99 S HN 0.305 nan 8.310 nan 0.000 0.529 100 L N 0.576 121.901 121.223 0.170 0.000 2.376 100 L HA 0.506 4.836 4.340 -0.017 0.000 0.258 100 L C -0.057 176.867 176.870 0.091 0.000 1.013 100 L CA -0.817 54.090 54.840 0.111 0.000 0.822 100 L CB 1.440 43.553 42.059 0.091 0.000 1.388 100 L HN -0.227 nan 8.230 nan 0.000 0.413 101 D N 1.128 121.562 120.400 0.056 0.000 2.310 101 D HA -0.062 4.568 4.640 -0.017 0.000 0.212 101 D C 1.636 177.946 176.300 0.018 0.000 0.965 101 D CA 1.206 55.230 54.000 0.041 0.000 0.879 101 D CB 0.143 40.956 40.800 0.022 0.000 0.921 101 D HN 0.801 nan 8.370 nan 0.000 0.510 102 G N 0.040 108.842 108.800 0.003 0.000 3.181 102 G HA2 0.044 3.993 3.960 -0.017 0.000 0.219 102 G HA3 0.044 3.993 3.960 -0.017 0.000 0.219 102 G C 0.398 175.248 174.900 -0.083 0.000 1.182 102 G CA -0.138 44.935 45.100 -0.044 0.000 0.791 102 G HN 0.316 nan 8.290 nan 0.000 0.537 103 Q N -3.182 116.578 119.800 -0.068 0.000 2.590 103 Q HA 0.608 4.937 4.340 -0.017 0.000 0.295 103 Q C 0.148 176.013 176.000 -0.226 0.000 0.973 103 Q CA -0.503 55.169 55.803 -0.218 0.000 0.768 103 Q CB 1.466 30.111 28.738 -0.154 0.000 1.479 103 Q HN 0.433 nan 8.270 nan 0.000 0.419 104 G N 0.506 108.911 108.800 -0.660 0.000 3.006 104 G HA2 -0.191 3.759 3.960 -0.017 0.000 0.195 104 G HA3 -0.191 3.759 3.960 -0.017 0.000 0.195 104 G C 0.102 174.873 174.900 -0.214 0.000 1.034 104 G CA 0.069 44.949 45.100 -0.366 0.000 0.807 104 G HN 1.164 nan 8.290 nan 0.000 0.469 105 S N 0.455 116.077 115.700 -0.130 0.000 2.593 105 S HA 0.609 5.069 4.470 -0.017 0.000 0.269 105 S C 0.858 175.454 174.600 -0.007 0.000 1.334 105 S CA 0.628 58.905 58.200 0.129 0.000 1.015 105 S CB 2.043 65.487 63.200 0.406 0.000 0.912 105 S HN 0.375 nan 8.310 nan 0.000 0.541 106 E N 0.702 120.994 120.200 0.153 0.000 2.065 106 E HA 0.040 4.379 4.350 -0.017 0.000 0.191 106 E C -0.053 176.533 176.600 -0.024 0.000 0.960 106 E CA 0.411 56.849 56.400 0.063 0.000 0.824 106 E CB -0.251 29.430 29.700 -0.032 0.000 0.793 106 E HN 0.779 nan 8.360 nan 0.000 0.459 107 H N 0.736 119.912 119.070 0.177 0.000 2.757 107 H HA 0.097 4.643 4.556 -0.017 0.000 0.370 107 H C 0.146 175.619 175.328 0.242 0.000 1.172 107 H CA 0.614 56.774 56.048 0.186 0.000 1.426 107 H CB 0.775 30.691 29.762 0.257 0.000 1.438 107 H HN 0.062 nan 8.280 nan 0.000 0.612 108 T N -1.292 113.379 114.554 0.195 0.000 2.901 108 T HA 0.624 4.964 4.350 -0.017 0.000 0.293 108 T C -0.912 173.759 174.700 -0.047 0.000 1.084 108 T CA -1.034 61.076 62.100 0.016 0.000 1.008 108 T CB 1.268 70.093 68.868 -0.072 0.000 1.170 108 T HN 0.279 nan 8.240 nan 0.000 0.509 109 V N 2.123 121.947 119.914 -0.149 0.000 2.376 109 V HA 0.366 4.476 4.120 -0.017 0.000 0.287 109 V C -0.608 175.393 176.094 -0.155 0.000 1.015 109 V CA -0.694 61.499 62.300 -0.179 0.000 0.834 109 V CB 0.864 32.612 31.823 -0.126 0.000 1.001 109 V HN 1.114 nan 8.190 nan 0.000 0.428 110 D N 4.847 125.158 120.400 -0.148 0.000 2.686 110 D HA -0.180 4.450 4.640 -0.017 0.000 0.235 110 D C 1.059 177.302 176.300 -0.094 0.000 1.160 110 D CA 0.942 54.886 54.000 -0.094 0.000 0.645 110 D CB -0.441 40.326 40.800 -0.055 0.000 1.039 110 D HN 0.858 nan 8.370 nan 0.000 0.423 111 K N -3.012 117.325 120.400 -0.106 0.000 3.495 111 K HA -0.252 4.058 4.320 -0.017 0.000 0.315 111 K C 0.556 177.069 176.600 -0.145 0.000 1.301 111 K CA 1.020 57.244 56.287 -0.104 0.000 0.985 111 K CB -0.901 31.553 32.500 -0.076 0.000 1.244 111 K HN 0.381 nan 8.250 nan 0.000 0.433 112 K N 2.679 122.963 120.400 -0.193 0.000 2.368 112 K HA 0.142 4.452 4.320 -0.017 0.000 0.282 112 K C -0.102 176.273 176.600 -0.375 0.000 1.035 112 K CA 0.339 56.448 56.287 -0.297 0.000 0.973 112 K CB 0.517 32.792 32.500 -0.375 0.000 0.957 112 K HN 0.070 nan 8.250 nan 0.000 0.474 113 K N 3.192 123.369 120.400 -0.372 0.000 2.123 113 K HA 0.251 4.561 4.320 -0.017 0.000 0.259 113 K C -0.636 175.691 176.600 -0.454 0.000 0.960 113 K CA -0.641 55.440 56.287 -0.345 0.000 0.872 113 K CB 0.949 33.267 32.500 -0.304 0.000 1.079 113 K HN 0.351 nan 8.250 nan 0.000 0.440 114 Y N -0.330 119.867 120.300 -0.173 0.000 2.519 114 Y HA 0.255 4.794 4.550 -0.018 0.000 0.324 114 Y C 1.239 177.133 175.900 -0.009 0.000 1.214 114 Y CA -0.322 57.734 58.100 -0.074 0.000 1.260 114 Y CB 1.259 39.718 38.460 -0.001 0.000 1.311 114 Y HN 0.736 nan 8.280 nan 0.000 0.505 115 A N 0.643 123.604 122.820 0.236 0.000 2.066 115 A HA 0.441 4.751 4.320 -0.017 0.000 0.218 115 A C 0.709 178.445 177.584 0.254 0.000 1.157 115 A CA 1.441 53.580 52.037 0.169 0.000 0.670 115 A CB -0.475 18.604 19.000 0.132 0.000 0.804 115 A HN 0.739 nan 8.150 nan 0.000 0.453 116 A N -1.568 121.455 122.820 0.339 0.000 2.564 116 A HA 0.665 4.975 4.320 -0.017 0.000 0.291 116 A C -1.097 176.765 177.584 0.463 0.000 1.102 116 A CA -0.295 52.014 52.037 0.453 0.000 0.660 116 A CB 0.701 20.025 19.000 0.541 0.000 1.283 116 A HN 0.194 nan 8.150 nan 0.000 0.430 117 E N -0.046 120.438 120.200 0.474 0.000 2.290 117 E HA 0.506 4.846 4.350 -0.017 0.000 0.274 117 E C -1.986 174.720 176.600 0.176 0.000 0.889 117 E CA -0.655 55.930 56.400 0.308 0.000 0.760 117 E CB 1.775 31.626 29.700 0.251 0.000 1.206 117 E HN 0.764 nan 8.360 nan 0.000 0.419 118 L N 4.735 125.983 121.223 0.041 0.000 2.275 118 L HA 0.401 4.731 4.340 -0.017 0.000 0.288 118 L C -1.421 175.373 176.870 -0.126 0.000 1.046 118 L CA -0.024 54.641 54.840 -0.292 0.000 0.805 118 L CB 0.829 42.714 42.059 -0.290 0.000 1.193 118 L HN 0.616 nan 8.230 nan 0.000 0.426 119 H N 5.574 124.472 119.070 -0.287 0.000 2.551 119 H HA 0.462 5.008 4.556 -0.018 0.000 0.321 119 H C -1.019 174.164 175.328 -0.242 0.000 1.028 119 H CA -0.906 55.021 56.048 -0.200 0.000 1.215 119 H CB 1.342 30.974 29.762 -0.217 0.000 1.414 119 H HN 0.494 nan 8.280 nan 0.000 0.480 120 L N 4.632 125.875 121.223 0.033 0.000 2.262 120 L HA 0.250 4.580 4.340 -0.017 0.000 0.288 120 L C -0.423 176.422 176.870 -0.042 0.000 1.035 120 L CA -0.594 54.249 54.840 0.005 0.000 0.820 120 L CB 1.146 43.244 42.059 0.065 0.000 1.204 120 L HN 0.367 nan 8.230 nan 0.000 0.424 121 V N 2.987 122.845 119.914 -0.094 0.000 2.407 121 V HA 0.382 4.492 4.120 -0.017 0.000 0.278 121 V C -0.454 175.590 176.094 -0.084 0.000 1.037 121 V CA -0.606 61.701 62.300 0.012 0.000 0.900 121 V CB 0.891 32.808 31.823 0.155 0.000 0.983 121 V HN 0.646 nan 8.190 nan 0.000 0.459 122 H N 3.489 122.653 119.070 0.157 0.000 2.747 122 H HA 0.673 5.221 4.556 -0.015 0.000 0.371 122 H C -0.743 174.825 175.328 0.401 0.000 1.161 122 H CA -0.679 55.493 56.048 0.208 0.000 1.167 122 H CB 1.672 31.500 29.762 0.109 0.000 1.732 122 H HN 0.775 nan 8.280 nan 0.000 0.544 123 W N 1.090 122.628 121.300 0.397 0.000 2.844 123 W HA 0.435 5.085 4.660 -0.017 0.000 0.340 123 W C -0.874 175.670 176.519 0.042 0.000 1.093 123 W CA -0.906 56.609 57.345 0.282 0.000 1.212 123 W CB 1.065 30.696 29.460 0.285 0.000 1.422 123 W HN 0.458 nan 8.180 nan 0.000 0.515 124 N N 2.730 121.433 118.700 0.005 0.000 2.420 124 N HA 0.070 4.800 4.740 -0.017 0.000 0.262 124 N C 0.484 175.865 175.510 -0.215 0.000 1.144 124 N CA 0.350 53.023 53.050 -0.629 0.000 0.952 124 N CB 1.014 39.118 38.487 -0.639 0.000 1.081 124 N HN 0.525 nan 8.380 nan 0.000 0.480 128 Y N 1.046 121.399 120.300 0.089 0.000 2.457 128 Y HA 0.316 4.856 4.550 -0.017 0.000 0.263 128 Y C 1.675 177.640 175.900 0.108 0.000 1.164 128 Y CA 0.845 58.991 58.100 0.076 0.000 1.274 128 Y CB 0.989 39.475 38.460 0.042 0.000 1.097 128 Y HN 0.468 nan 8.280 nan 0.000 0.523 129 G N 0.634 109.639 108.800 0.342 0.000 2.458 129 G HA2 -0.350 3.600 3.960 -0.017 0.000 0.237 129 G HA3 -0.350 3.600 3.960 -0.017 0.000 0.237 129 G C -0.039 174.947 174.900 0.144 0.000 1.113 129 G CA 0.705 45.965 45.100 0.267 0.000 0.655 129 G HN 0.523 nan 8.290 nan 0.000 0.513 130 D N -2.086 118.210 120.400 -0.172 0.000 2.615 130 D HA 0.575 5.205 4.640 -0.017 0.000 0.267 130 D C 0.564 176.337 176.300 -0.879 0.000 1.236 130 D CA -0.344 53.243 54.000 -0.688 0.000 0.839 130 D CB 0.051 40.671 40.800 -0.299 0.000 1.380 130 D HN 0.242 nan 8.370 nan 0.000 0.433 131 F N 0.991 120.199 119.950 -1.237 0.000 2.134 131 F HA 0.082 4.601 4.527 -0.013 0.000 0.299 131 F C 2.151 177.725 175.800 -0.375 0.000 1.097 131 F CA 2.359 59.837 58.000 -0.870 0.000 1.264 131 F CB -0.405 38.162 39.000 -0.722 0.000 1.001 131 F HN 0.523 nan 8.300 nan 0.000 0.479 132 G N 0.343 109.001 108.800 -0.236 0.000 2.432 132 G HA2 -0.215 3.735 3.960 -0.017 0.000 0.219 132 G HA3 -0.215 3.735 3.960 -0.017 0.000 0.219 132 G C 1.730 176.478 174.900 -0.252 0.000 1.135 132 G CA 0.659 45.636 45.100 -0.203 0.000 0.767 132 G HN 0.255 nan 8.290 nan 0.000 0.550 133 K N 0.632 120.893 120.400 -0.231 0.000 2.137 133 K HA 0.181 4.491 4.320 -0.017 0.000 0.202 133 K C 2.892 179.317 176.600 -0.292 0.000 1.052 133 K CA 0.850 57.020 56.287 -0.196 0.000 0.961 133 K CB -0.357 32.093 32.500 -0.085 0.000 0.741 133 K HN 0.239 nan 8.250 nan 0.000 0.452 134 A N 1.870 124.531 122.820 -0.265 0.000 1.940 134 A HA -0.135 4.175 4.320 -0.017 0.000 0.219 134 A C 2.281 179.656 177.584 -0.348 0.000 1.176 134 A CA 1.918 53.815 52.037 -0.232 0.000 0.631 134 A CB -0.826 18.197 19.000 0.039 0.000 0.814 134 A HN 0.176 nan 8.150 nan 0.000 0.446 135 V N -2.725 116.915 119.914 -0.455 0.000 3.305 135 V HA -0.123 3.987 4.120 -0.017 0.000 0.269 135 V C 1.470 177.409 176.094 -0.259 0.000 1.157 135 V CA 1.752 63.823 62.300 -0.382 0.000 1.157 135 V CB -1.021 30.527 31.823 -0.458 0.000 0.772 135 V HN 0.633 nan 8.190 nan 0.000 0.498 136 Q N 0.015 119.648 119.800 -0.277 0.000 2.319 136 Q HA 0.237 4.567 4.340 -0.017 0.000 0.202 136 Q C 0.028 175.883 176.000 -0.241 0.000 0.896 136 Q CA 0.076 55.748 55.803 -0.218 0.000 0.942 136 Q CB 0.347 28.968 28.738 -0.196 0.000 1.083 136 Q HN 0.641 nan 8.270 nan 0.000 0.510 137 Q N 0.449 120.061 119.800 -0.313 0.000 2.342 137 Q HA 0.211 4.541 4.340 -0.017 0.000 0.267 137 Q C -1.948 173.971 176.000 -0.136 0.000 1.038 137 Q CA -2.125 53.489 55.803 -0.315 0.000 0.832 137 Q CB 1.565 29.863 28.738 -0.735 0.000 1.323 137 Q HN -0.078 nan 8.270 nan 0.000 0.448 138 P HA -0.131 nan 4.420 nan 0.000 0.222 138 P C 0.110 177.436 177.300 0.044 0.000 1.147 138 P CA 1.246 64.347 63.100 0.002 0.000 0.790 138 P CB 0.369 32.082 31.700 0.021 0.000 0.780 139 D N -1.244 119.213 120.400 0.095 0.000 2.755 139 D HA 0.161 4.791 4.640 -0.017 0.000 0.257 139 D C 1.504 177.974 176.300 0.282 0.000 1.291 139 D CA -0.579 53.531 54.000 0.184 0.000 0.836 139 D CB -0.836 40.090 40.800 0.210 0.000 1.059 139 D HN 0.014 nan 8.370 nan 0.000 0.486 140 G N 0.108 109.005 108.800 0.162 0.000 2.430 140 G HA2 0.135 4.084 3.960 -0.017 0.000 0.216 140 G HA3 0.135 4.084 3.960 -0.017 0.000 0.216 140 G C 0.617 175.686 174.900 0.282 0.000 1.146 140 G CA 0.183 45.389 45.100 0.176 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.537 141 L N 0.050 121.413 121.223 0.235 0.000 2.341 141 L HA 0.742 5.072 4.340 -0.017 0.000 0.267 141 L C -0.648 176.286 176.870 0.107 0.000 1.009 141 L CA -1.082 53.906 54.840 0.246 0.000 0.819 141 L CB 2.376 44.479 42.059 0.075 0.000 1.323 141 L HN 0.058 nan 8.230 nan 0.000 0.425 142 A N 2.207 125.038 122.820 0.019 0.000 2.343 142 A HA 0.748 5.058 4.320 -0.017 0.000 0.308 142 A C -1.072 176.378 177.584 -0.223 0.000 1.092 142 A CA -0.446 51.387 52.037 -0.339 0.000 0.751 142 A CB 1.632 20.151 19.000 -0.802 0.000 1.203 142 A HN 0.352 nan 8.150 nan 0.000 0.452 143 V N 3.408 123.042 119.914 -0.468 0.000 2.409 143 V HA 0.354 4.464 4.120 -0.017 0.000 0.291 143 V C -0.606 175.308 176.094 -0.300 0.000 1.020 143 V CA -0.569 61.456 62.300 -0.458 0.000 0.848 143 V CB 1.415 32.580 31.823 -1.097 0.000 0.990 143 V HN 0.809 nan 8.190 nan 0.000 0.430 144 L N 4.918 126.108 121.223 -0.055 0.000 2.281 144 L HA 0.734 5.064 4.340 -0.017 0.000 0.285 144 L C 0.662 177.592 176.870 0.101 0.000 1.074 144 L CA 0.410 55.251 54.840 0.001 0.000 0.817 144 L CB 0.822 42.909 42.059 0.047 0.000 1.168 144 L HN 0.733 nan 8.230 nan 0.000 0.434 145 G N 6.381 115.272 108.800 0.152 0.000 2.335 145 G HA2 0.623 4.573 3.960 -0.017 0.000 0.316 145 G HA3 0.623 4.573 3.960 -0.017 0.000 0.316 145 G C -0.863 173.998 174.900 -0.064 0.000 1.129 145 G CA -0.392 44.832 45.100 0.207 0.000 0.899 145 G HN 0.570 nan 8.290 nan 0.000 0.448 146 I N 1.669 122.188 120.570 -0.085 0.000 2.498 146 I HA 0.339 4.498 4.170 -0.017 0.000 0.290 146 I C -0.767 175.250 176.117 -0.166 0.000 1.032 146 I CA -0.707 60.506 61.300 -0.145 0.000 1.073 146 I CB 2.083 40.063 38.000 -0.033 0.000 1.251 146 I HN 0.262 nan 8.210 nan 0.000 0.426 147 F N 5.868 125.801 119.950 -0.028 0.000 2.399 147 F HA 0.379 4.896 4.527 -0.017 0.000 0.342 147 F C -0.074 175.667 175.800 -0.097 0.000 1.106 147 F CA -0.475 57.430 58.000 -0.160 0.000 1.196 147 F CB 0.580 39.137 39.000 -0.738 0.000 1.163 147 F HN 0.130 nan 8.300 nan 0.000 0.547 148 L N 3.540 124.905 121.223 0.237 0.000 2.296 148 L HA 0.435 4.765 4.340 -0.017 0.000 0.286 148 L C -0.240 176.765 176.870 0.225 0.000 1.023 148 L CA -0.653 54.311 54.840 0.206 0.000 0.812 148 L CB 1.414 43.621 42.059 0.247 0.000 1.223 148 L HN 0.593 nan 8.230 nan 0.000 0.421 149 K N 1.917 122.427 120.400 0.183 0.000 2.281 149 K HA 0.799 5.109 4.320 -0.017 0.000 0.242 149 K C -1.122 175.544 176.600 0.109 0.000 0.971 149 K CA -0.943 55.473 56.287 0.215 0.000 0.834 149 K CB 1.968 34.627 32.500 0.265 0.000 1.181 149 K HN 0.145 nan 8.250 nan 0.000 0.435 150 V N 1.743 121.704 119.914 0.078 0.000 2.461 150 V HA 0.469 4.579 4.120 -0.017 0.000 0.275 150 V C 0.538 176.648 176.094 0.027 0.000 1.047 150 V CA 0.720 63.038 62.300 0.029 0.000 0.955 150 V CB 0.408 32.237 31.823 0.009 0.000 0.988 150 V HN 1.108 nan 8.190 nan 0.000 0.471 151 G N 3.609 112.419 108.800 0.015 0.000 3.183 151 G HA2 0.211 4.161 3.960 -0.017 0.000 0.140 151 G HA3 0.211 4.161 3.960 -0.017 0.000 0.140 151 G C -0.162 174.741 174.900 0.006 0.000 1.209 151 G CA -0.034 45.075 45.100 0.014 0.000 1.438 151 G HN 0.553 nan 8.290 nan 0.000 0.700 152 S N 0.625 116.332 115.700 0.011 0.000 2.614 152 S HA 0.615 5.075 4.470 -0.017 0.000 0.265 152 S C 0.659 175.262 174.600 0.006 0.000 1.303 152 S CA 0.216 58.421 58.200 0.008 0.000 1.000 152 S CB 1.249 64.457 63.200 0.012 0.000 0.935 152 S HN 1.155 nan 8.310 nan 0.000 0.551 153 A N 1.268 124.091 122.820 0.004 0.000 2.386 153 A HA 0.469 4.778 4.320 -0.017 0.000 0.248 153 A C 0.069 177.666 177.584 0.023 0.000 1.082 153 A CA -0.205 51.835 52.037 0.004 0.000 0.789 153 A CB 0.062 19.064 19.000 0.003 0.000 1.025 153 A HN 0.544 nan 8.150 nan 0.000 0.490 154 K N 2.457 122.878 120.400 0.034 0.000 2.292 154 K HA 0.462 4.771 4.320 -0.017 0.000 0.270 154 K C -2.294 174.352 176.600 0.077 0.000 1.062 154 K CA -2.213 54.111 56.287 0.061 0.000 0.916 154 K CB 1.117 33.669 32.500 0.087 0.000 1.166 154 K HN 0.276 nan 8.250 nan 0.000 0.458 155 P HA -0.120 nan 4.420 nan 0.000 0.216 155 P C 0.845 178.213 177.300 0.114 0.000 1.153 155 P CA 1.211 64.356 63.100 0.073 0.000 0.858 155 P CB 0.253 31.984 31.700 0.052 0.000 0.789 156 G N -0.892 107.983 108.800 0.126 0.000 2.679 156 G HA2 -0.153 3.797 3.960 -0.017 0.000 0.212 156 G HA3 -0.153 3.797 3.960 -0.017 0.000 0.212 156 G C 1.215 176.323 174.900 0.347 0.000 1.137 156 G CA 0.085 45.293 45.100 0.180 0.000 0.787 156 G HN 0.236 nan 8.290 nan 0.000 0.534 157 L N -0.375 121.018 121.223 0.284 0.000 2.529 157 L HA 0.324 4.653 4.340 -0.017 0.000 0.223 157 L C 2.394 179.422 176.870 0.263 0.000 1.113 157 L CA 0.879 55.916 54.840 0.329 0.000 0.861 157 L CB 0.198 42.401 42.059 0.239 0.000 1.012 157 L HN 0.178 nan 8.230 nan 0.000 0.461 158 Q N 0.101 120.026 119.800 0.209 0.000 2.119 158 Q HA -0.175 4.155 4.340 -0.017 0.000 0.201 158 Q C 2.033 178.134 176.000 0.168 0.000 0.972 158 Q CA 1.687 57.574 55.803 0.141 0.000 0.847 158 Q CB -0.037 28.761 28.738 0.100 0.000 0.903 158 Q HN 0.412 nan 8.270 nan 0.000 0.433 159 K N -0.707 119.853 120.400 0.267 0.000 2.103 159 K HA -0.130 4.179 4.320 -0.017 0.000 0.207 159 K C 1.951 178.739 176.600 0.314 0.000 1.048 159 K CA 1.550 58.025 56.287 0.314 0.000 0.930 159 K CB -0.186 32.583 32.500 0.448 0.000 0.716 159 K HN 0.132 nan 8.250 nan 0.000 0.444 160 V N 0.971 121.027 119.914 0.237 0.000 2.307 160 V HA -0.192 3.918 4.120 -0.017 0.000 0.245 160 V C 2.367 178.379 176.094 -0.136 0.000 1.045 160 V CA 1.328 63.609 62.300 -0.032 0.000 1.024 160 V CB -0.315 31.520 31.823 0.020 0.000 0.651 160 V HN 0.040 nan 8.190 nan 0.000 0.449 161 V N 0.313 120.209 119.914 -0.030 0.000 2.392 161 V HA -0.280 3.830 4.120 -0.017 0.000 0.249 161 V C 2.277 178.315 176.094 -0.094 0.000 1.059 161 V CA 2.226 64.484 62.300 -0.070 0.000 1.051 161 V CB -0.714 31.103 31.823 -0.010 0.000 0.658 161 V HN 0.551 nan 8.190 nan 0.000 0.455 162 D N 0.140 120.522 120.400 -0.029 0.000 2.178 162 D HA -0.115 4.515 4.640 -0.017 0.000 0.201 162 D C 1.957 178.227 176.300 -0.050 0.000 0.980 162 D CA 1.682 55.670 54.000 -0.019 0.000 0.842 162 D CB -0.154 40.667 40.800 0.036 0.000 0.948 162 D HN 0.541 nan 8.370 nan 0.000 0.472 163 V N -1.512 118.352 119.914 -0.083 0.000 3.623 163 V HA 0.107 4.217 4.120 -0.017 0.000 0.271 163 V C 1.977 177.938 176.094 -0.221 0.000 1.248 163 V CA 0.319 62.548 62.300 -0.118 0.000 1.156 163 V CB -0.675 31.085 31.823 -0.105 0.000 0.870 163 V HN 0.073 nan 8.190 nan 0.000 0.453 164 L N -0.177 120.874 121.223 -0.287 0.000 2.201 164 L HA -0.079 4.251 4.340 -0.017 0.000 0.212 164 L C 2.470 179.207 176.870 -0.222 0.000 1.105 164 L CA 1.591 56.216 54.840 -0.358 0.000 0.775 164 L CB -0.737 41.061 42.059 -0.436 0.000 0.913 164 L HN 0.306 nan 8.230 nan 0.000 0.440 165 D N -0.063 120.245 120.400 -0.153 0.000 2.158 165 D HA -0.199 4.431 4.640 -0.017 0.000 0.197 165 D C 2.293 178.538 176.300 -0.091 0.000 0.995 165 D CA 1.919 55.858 54.000 -0.102 0.000 0.846 165 D CB 0.037 40.794 40.800 -0.072 0.000 0.941 165 D HN 0.355 nan 8.370 nan 0.000 0.456 166 S N 0.014 115.654 115.700 -0.099 0.000 2.562 166 S HA -0.031 4.429 4.470 -0.017 0.000 0.221 166 S C 1.346 175.894 174.600 -0.086 0.000 0.975 166 S CA -0.156 57.997 58.200 -0.078 0.000 0.918 166 S CB -0.376 62.785 63.200 -0.065 0.000 0.772 166 S HN 0.408 nan 8.310 nan 0.000 0.531 167 I N -2.094 118.405 120.570 -0.118 0.000 2.979 167 I HA 0.510 4.670 4.170 -0.017 0.000 0.337 167 I C 0.876 176.937 176.117 -0.092 0.000 1.453 167 I CA -0.727 60.510 61.300 -0.105 0.000 0.891 167 I CB 0.480 38.398 38.000 -0.137 0.000 1.887 167 I HN -0.030 nan 8.210 nan 0.000 0.546 168 K N 1.644 121.999 120.400 -0.076 0.000 2.148 168 K HA 0.005 4.315 4.320 -0.017 0.000 0.204 168 K C 0.672 177.251 176.600 -0.035 0.000 1.050 168 K CA 1.680 57.930 56.287 -0.063 0.000 0.942 168 K CB 0.176 32.645 32.500 -0.052 0.000 0.724 168 K HN 0.683 nan 8.250 nan 0.000 0.446 169 T N -1.545 112.993 114.554 -0.026 0.000 2.942 169 T HA 0.251 4.590 4.350 -0.017 0.000 0.289 169 T C -0.666 174.029 174.700 -0.008 0.000 1.044 169 T CA -1.109 60.984 62.100 -0.011 0.000 1.023 169 T CB 1.861 70.724 68.868 -0.009 0.000 1.123 169 T HN 0.090 nan 8.240 nan 0.000 0.512 170 K N 0.030 120.429 120.400 -0.002 0.000 2.484 170 K HA 0.349 4.659 4.320 -0.017 0.000 0.280 170 K C 1.408 178.001 176.600 -0.012 0.000 1.013 170 K CA 1.150 57.432 56.287 -0.008 0.000 1.029 170 K CB -0.606 31.879 32.500 -0.024 0.000 0.902 170 K HN 1.128 nan 8.250 nan 0.000 0.481 171 G N 2.855 111.650 108.800 -0.009 0.000 2.217 171 G HA2 -0.220 3.730 3.960 -0.017 0.000 0.246 171 G HA3 -0.220 3.730 3.960 -0.017 0.000 0.246 171 G C -0.274 174.617 174.900 -0.014 0.000 0.990 171 G CA -0.052 45.042 45.100 -0.010 0.000 0.627 171 G HN 0.560 nan 8.290 nan 0.000 0.522 172 K N 1.509 121.898 120.400 -0.019 0.000 2.350 172 K HA 0.521 4.831 4.320 -0.017 0.000 0.279 172 K C 0.553 177.132 176.600 -0.035 0.000 1.027 172 K CA 0.728 56.999 56.287 -0.028 0.000 0.969 172 K CB 1.416 33.895 32.500 -0.036 0.000 0.954 172 K HN 0.775 nan 8.250 nan 0.000 0.474 173 S N 0.021 115.699 115.700 -0.036 0.000 2.632 173 S HA 0.861 5.321 4.470 -0.017 0.000 0.289 173 S C -1.113 173.461 174.600 -0.043 0.000 1.115 173 S CA -0.963 57.210 58.200 -0.045 0.000 0.889 173 S CB 2.251 65.430 63.200 -0.034 0.000 1.116 173 S HN 0.613 nan 8.310 nan 0.000 0.486 174 A N 0.985 123.777 122.820 -0.047 0.000 2.549 174 A HA 0.674 4.984 4.320 -0.017 0.000 0.297 174 A C -1.307 176.288 177.584 0.019 0.000 1.061 174 A CA -0.870 51.156 52.037 -0.019 0.000 0.690 174 A CB 0.887 19.870 19.000 -0.028 0.000 1.287 174 A HN 0.816 nan 8.150 nan 0.000 0.402 175 D N 0.526 120.949 120.400 0.037 0.000 2.488 175 D HA 0.266 4.896 4.640 -0.017 0.000 0.238 175 D C -1.126 175.268 176.300 0.157 0.000 1.138 175 D CA 1.432 55.467 54.000 0.058 0.000 0.873 175 D CB 0.534 41.352 40.800 0.030 0.000 1.183 175 D HN 0.339 nan 8.370 nan 0.000 0.458 176 F N 1.844 121.748 119.950 -0.078 0.000 2.971 176 F HA 0.092 4.615 4.527 -0.006 0.000 0.373 176 F C -0.266 175.496 175.800 -0.063 0.000 1.288 176 F CA -0.557 57.396 58.000 -0.078 0.000 1.204 176 F CB 0.578 39.497 39.000 -0.135 0.000 1.852 176 F HN 0.123 nan 8.300 nan 0.000 0.624 177 T N -0.725 113.703 114.554 -0.210 0.000 2.927 177 T HA 0.386 4.726 4.350 -0.017 0.000 0.281 177 T C 0.386 174.962 174.700 -0.206 0.000 0.998 177 T CA -0.288 61.715 62.100 -0.163 0.000 1.019 177 T CB 1.408 70.228 68.868 -0.080 0.000 1.061 177 T HN 0.511 nan 8.240 nan 0.000 0.518 178 N N -1.383 117.256 118.700 -0.101 0.000 2.741 178 N HA -0.185 4.545 4.740 -0.017 0.000 0.250 178 N C -0.957 174.518 175.510 -0.057 0.000 1.115 178 N CA 0.520 53.532 53.050 -0.063 0.000 0.724 178 N CB -1.754 36.693 38.487 -0.066 0.000 1.090 178 N HN 0.645 nan 8.380 nan 0.000 0.558 179 F N 1.666 121.496 119.950 -0.200 0.000 2.420 179 F HA 0.315 4.837 4.527 -0.009 0.000 0.352 179 F C 0.297 176.179 175.800 0.138 0.000 1.108 179 F CA -0.959 56.991 58.000 -0.084 0.000 1.162 179 F CB 0.718 39.658 39.000 -0.101 0.000 1.118 179 F HN -0.030 nan 8.300 nan 0.000 0.510 180 D N 8.679 128.651 120.400 -0.714 0.000 2.412 180 D HA 0.283 4.913 4.640 -0.017 0.000 0.224 180 D C -1.865 174.138 176.300 -0.495 0.000 1.093 180 D CA -2.567 51.207 54.000 -0.377 0.000 0.850 180 D CB 1.599 42.253 40.800 -0.244 0.000 1.046 180 D HN 0.283 nan 8.370 nan 0.000 0.507 181 P HA -0.038 nan 4.420 nan 0.000 0.234 181 P C 1.027 178.363 177.300 0.060 0.000 1.167 181 P CA 0.297 63.428 63.100 0.053 0.000 0.763 181 P CB 0.383 32.077 31.700 -0.009 0.000 0.835 182 R N -0.065 120.476 120.500 0.069 0.000 2.159 182 R HA -0.040 4.290 4.340 -0.017 0.000 0.237 182 R C 2.394 178.705 176.300 0.018 0.000 1.131 182 R CA 1.367 57.514 56.100 0.079 0.000 0.982 182 R CB -1.071 29.257 30.300 0.048 0.000 0.868 182 R HN 0.235 nan 8.270 nan 0.000 0.453 183 G N 0.335 109.115 108.800 -0.034 0.000 2.776 183 G HA2 -0.082 3.868 3.960 -0.017 0.000 0.209 183 G HA3 -0.082 3.868 3.960 -0.017 0.000 0.209 183 G C 1.099 176.037 174.900 0.065 0.000 1.145 183 G CA 0.104 45.203 45.100 -0.001 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.169 121.097 121.223 0.072 0.000 2.640 184 L HA 0.393 4.722 4.340 -0.017 0.000 0.230 184 L C 0.546 177.446 176.870 0.050 0.000 1.123 184 L CA -0.214 54.677 54.840 0.085 0.000 0.900 184 L CB 0.132 42.213 42.059 0.037 0.000 1.146 184 L HN 0.051 nan 8.230 nan 0.000 0.484 185 L N 1.744 122.988 121.223 0.035 0.000 2.375 185 L HA 0.345 4.675 4.340 -0.017 0.000 0.271 185 L C -1.769 175.106 176.870 0.008 0.000 1.107 185 L CA -1.774 53.073 54.840 0.013 0.000 0.806 185 L CB 0.722 42.777 42.059 -0.007 0.000 1.146 185 L HN -0.136 nan 8.230 nan 0.000 0.447 186 P HA 0.040 nan 4.420 nan 0.000 0.277 186 P C 0.141 177.428 177.300 -0.022 0.000 1.276 186 P CA -0.419 62.676 63.100 -0.007 0.000 0.788 186 P CB 0.861 32.553 31.700 -0.014 0.000 1.114 187 E N -0.188 119.996 120.200 -0.026 0.000 2.072 187 E HA -0.076 4.264 4.350 -0.017 0.000 0.191 187 E C 0.495 177.067 176.600 -0.048 0.000 0.985 187 E CA 0.604 56.985 56.400 -0.033 0.000 0.801 187 E CB -0.011 29.671 29.700 -0.030 0.000 0.750 187 E HN 0.377 nan 8.360 nan 0.000 0.452 188 S N -0.382 115.280 115.700 -0.062 0.000 2.541 188 S HA 0.283 4.742 4.470 -0.017 0.000 0.283 188 S C 0.395 174.948 174.600 -0.078 0.000 1.196 188 S CA -0.717 57.434 58.200 -0.082 0.000 1.062 188 S CB 1.117 64.243 63.200 -0.123 0.000 1.009 188 S HN 0.309 nan 8.310 nan 0.000 0.502 189 L N 2.782 123.969 121.223 -0.061 0.000 2.872 189 L HA 0.315 4.645 4.340 -0.017 0.000 0.245 189 L C -0.208 176.688 176.870 0.043 0.000 1.211 189 L CA -0.342 54.485 54.840 -0.021 0.000 1.013 189 L CB -0.141 41.906 42.059 -0.019 0.000 1.326 189 L HN 0.547 nan 8.230 nan 0.000 0.525 190 D N 1.285 121.633 120.400 -0.086 0.000 2.443 190 D HA 0.190 4.820 4.640 -0.017 0.000 0.239 190 D C -0.409 175.822 176.300 -0.115 0.000 1.136 190 D CA 0.778 54.675 54.000 -0.172 0.000 0.879 190 D CB 0.641 41.111 40.800 -0.551 0.000 1.195 190 D HN 0.139 nan 8.370 nan 0.000 0.443 191 Y N -1.627 118.623 120.300 -0.083 0.000 2.625 191 Y HA 0.603 5.143 4.550 -0.016 0.000 0.338 191 Y C -1.313 174.562 175.900 -0.041 0.000 1.123 191 Y CA -1.482 56.565 58.100 -0.088 0.000 1.046 191 Y CB 0.993 39.448 38.460 -0.008 0.000 1.299 191 Y HN 0.231 nan 8.280 nan 0.000 0.464 192 W N 0.814 122.364 121.300 0.416 0.000 2.578 192 W HA 0.642 5.291 4.660 -0.018 0.000 0.346 192 W C -0.631 176.130 176.519 0.403 0.000 1.075 192 W CA -0.716 56.814 57.345 0.309 0.000 1.233 192 W CB 2.235 31.846 29.460 0.253 0.000 1.358 192 W HN 0.712 nan 8.180 nan 0.000 0.574 193 T N 2.144 117.044 114.554 0.575 0.000 2.933 193 T HA 0.633 4.973 4.350 -0.017 0.000 0.305 193 T C -1.702 173.258 174.700 0.432 0.000 1.092 193 T CA -0.252 62.112 62.100 0.440 0.000 1.008 193 T CB 1.302 70.386 68.868 0.360 0.000 1.102 193 T HN 0.327 nan 8.240 nan 0.000 0.469 194 Y N 1.819 122.259 120.300 0.232 0.000 2.624 194 Y HA 0.803 5.342 4.550 -0.018 0.000 0.334 194 Y C -3.281 172.753 175.900 0.223 0.000 1.155 194 Y CA -2.666 55.547 58.100 0.188 0.000 1.046 194 Y CB 0.694 39.246 38.460 0.153 0.000 1.316 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.550 nan 4.420 nan 0.000 0.292 195 P C -0.453 176.932 177.300 0.143 0.000 1.287 195 P CA 0.280 63.419 63.100 0.065 0.000 0.800 195 P CB 1.906 33.677 31.700 0.117 0.000 0.945 196 G N 1.485 110.365 108.800 0.134 0.000 2.933 196 G HA2 0.637 4.587 3.960 -0.017 0.000 0.203 196 G HA3 0.637 4.587 3.960 -0.017 0.000 0.203 196 G C -1.010 174.069 174.900 0.299 0.000 1.170 196 G CA -0.333 44.958 45.100 0.318 0.000 0.880 196 G HN 0.642 nan 8.290 nan 0.000 0.573 197 S N -1.345 114.615 115.700 0.432 0.000 2.697 197 S HA 0.725 5.185 4.470 -0.017 0.000 0.289 197 S C -0.454 174.369 174.600 0.373 0.000 1.149 197 S CA -0.739 57.635 58.200 0.290 0.000 0.850 197 S CB 1.110 64.424 63.200 0.190 0.000 1.151 197 S HN 0.638 nan 8.310 nan 0.000 0.491 198 L N 1.505 122.843 121.223 0.191 0.000 2.483 198 L HA 0.223 4.553 4.340 -0.017 0.000 0.276 198 L C 1.719 178.717 176.870 0.214 0.000 1.213 198 L CA 0.161 55.121 54.840 0.200 0.000 0.843 198 L CB 0.414 42.505 42.059 0.054 0.000 1.107 198 L HN 1.081 nan 8.230 nan 0.000 0.487 199 T N -3.606 111.119 114.554 0.286 0.000 3.086 199 T HA 0.094 4.434 4.350 -0.017 0.000 0.250 199 T C 0.486 175.298 174.700 0.187 0.000 1.074 199 T CA 0.056 62.306 62.100 0.250 0.000 0.988 199 T CB -0.295 68.733 68.868 0.268 0.000 0.988 199 T HN 0.719 nan 8.240 nan 0.000 0.530 200 T N -0.689 113.830 114.554 -0.058 0.000 2.907 200 T HA 0.631 4.971 4.350 -0.017 0.000 0.292 200 T C -3.363 170.777 174.700 -0.933 0.000 1.043 200 T CA -2.548 59.196 62.100 -0.594 0.000 1.003 200 T CB 1.670 70.283 68.868 -0.425 0.000 1.084 200 T HN -0.234 nan 8.240 nan 0.000 0.483 201 P HA 0.114 nan 4.420 nan 0.000 0.264 201 P C -1.710 174.965 177.300 -1.042 0.000 1.179 201 P CA -0.890 61.135 63.100 -1.792 0.000 0.763 201 P CB 0.038 29.952 31.700 -2.976 0.000 0.806 202 P HA 0.128 nan 4.420 nan 0.000 0.255 202 P C 0.128 177.174 177.300 -0.423 0.000 1.357 202 P CA 0.109 62.801 63.100 -0.679 0.000 0.839 202 P CB -0.082 31.486 31.700 -0.219 0.000 1.356 203 L N -2.761 118.237 121.223 -0.374 0.000 4.001 203 L HA -0.214 4.116 4.340 -0.017 0.000 0.413 203 L C 0.324 177.161 176.870 -0.056 0.000 1.185 203 L CA 0.108 54.846 54.840 -0.168 0.000 0.963 203 L CB -2.277 39.696 42.059 -0.142 0.000 1.976 203 L HN 0.096 nan 8.230 nan 0.000 0.939 204 L N 0.723 121.907 121.223 -0.065 0.000 2.485 204 L HA 0.030 4.359 4.340 -0.017 0.000 0.275 204 L C 1.212 178.085 176.870 0.004 0.000 1.207 204 L CA 0.403 55.223 54.840 -0.033 0.000 0.855 204 L CB 0.191 42.211 42.059 -0.066 0.000 1.114 204 L HN 0.144 nan 8.230 nan 0.000 0.485 205 E N 2.416 122.626 120.200 0.015 0.000 2.028 205 E HA 0.094 4.433 4.350 -0.017 0.000 0.275 205 E C 0.123 176.734 176.600 0.018 0.000 1.171 205 E CA -0.240 56.186 56.400 0.044 0.000 1.186 205 E CB 0.124 29.857 29.700 0.055 0.000 1.256 205 E HN 0.724 nan 8.360 nan 0.000 0.474 206 C N -1.095 118.205 119.300 0.000 0.000 3.512 206 C HA 0.407 4.857 4.460 -0.017 0.000 0.276 206 C C 0.350 175.323 174.990 -0.029 0.000 1.592 206 C CA -0.630 58.370 59.018 -0.028 0.000 1.803 206 C CB -0.920 26.772 27.740 -0.081 0.000 2.996 206 C HN 0.170 nan 8.230 nan 0.000 0.590 207 V N 2.100 121.988 119.914 -0.043 0.000 2.459 207 V HA 0.465 4.575 4.120 -0.017 0.000 0.295 207 V C 0.115 176.091 176.094 -0.197 0.000 1.029 207 V CA 0.341 62.531 62.300 -0.184 0.000 0.874 207 V CB 1.821 33.419 31.823 -0.376 0.000 0.985 207 V HN 0.441 nan 8.190 nan 0.000 0.438 208 T N 4.613 119.023 114.554 -0.240 0.000 2.727 208 T HA 0.276 4.616 4.350 -0.017 0.000 0.298 208 T C -0.479 173.998 174.700 -0.372 0.000 0.942 208 T CA -0.016 61.945 62.100 -0.232 0.000 0.997 208 T CB 0.044 68.794 68.868 -0.197 0.000 0.917 208 T HN 0.555 nan 8.240 nan 0.000 0.487 209 W N 3.561 124.645 121.300 -0.361 0.000 2.272 209 W HA 0.532 5.179 4.660 -0.021 0.000 0.318 209 W C 0.050 176.440 176.519 -0.215 0.000 1.255 209 W CA -0.729 56.407 57.345 -0.348 0.000 1.200 209 W CB 0.495 29.580 29.460 -0.625 0.000 1.170 209 W HN 0.462 nan 8.180 nan 0.000 0.549 210 I N 4.644 125.250 120.570 0.059 0.000 2.466 210 I HA 0.203 4.363 4.170 -0.017 0.000 0.279 210 I C -0.814 175.376 176.117 0.121 0.000 1.033 210 I CA -0.825 60.485 61.300 0.016 0.000 1.123 210 I CB 0.853 38.693 38.000 -0.266 0.000 1.237 210 I HN -0.079 nan 8.210 nan 0.000 0.460 211 V N 7.023 127.091 119.914 0.255 0.000 2.370 211 V HA 0.386 4.495 4.120 -0.017 0.000 0.283 211 V C 0.315 176.571 176.094 0.269 0.000 1.023 211 V CA -0.598 61.819 62.300 0.197 0.000 0.857 211 V CB 1.681 33.602 31.823 0.163 0.000 0.985 211 V HN 0.489 nan 8.190 nan 0.000 0.443 212 L N 4.438 125.718 121.223 0.095 0.000 2.380 212 L HA 0.316 4.646 4.340 -0.017 0.000 0.273 212 L C 1.660 178.589 176.870 0.098 0.000 1.138 212 L CA -0.103 54.772 54.840 0.059 0.000 0.832 212 L CB 0.606 42.663 42.059 -0.004 0.000 1.124 212 L HN 0.703 nan 8.230 nan 0.000 0.454 213 K N 2.348 122.655 120.400 -0.155 0.000 2.097 213 K HA -0.090 4.219 4.320 -0.017 0.000 0.205 213 K C 0.671 177.278 176.600 0.012 0.000 1.050 213 K CA 0.940 57.080 56.287 -0.246 0.000 0.938 213 K CB 0.249 32.248 32.500 -0.834 0.000 0.718 213 K HN 0.639 nan 8.250 nan 0.000 0.442 214 E N 1.955 122.121 120.200 -0.057 0.000 2.194 214 E HA 0.167 4.507 4.350 -0.017 0.000 0.284 214 E C -2.424 174.196 176.600 0.034 0.000 1.035 214 E CA -2.664 53.725 56.400 -0.018 0.000 0.836 214 E CB 1.089 30.750 29.700 -0.065 0.000 1.070 214 E HN 0.092 nan 8.360 nan 0.000 0.401 215 P HA 0.171 nan 4.420 nan 0.000 0.276 215 P C -0.528 176.792 177.300 0.034 0.000 1.252 215 P CA -0.277 62.831 63.100 0.012 0.000 0.802 215 P CB 0.524 32.172 31.700 -0.086 0.000 1.035 216 I N -2.041 118.561 120.570 0.054 0.000 2.577 216 I HA 0.633 4.793 4.170 -0.017 0.000 0.305 216 I C -0.097 176.065 176.117 0.074 0.000 0.986 216 I CA -0.827 60.511 61.300 0.064 0.000 1.189 216 I CB 1.799 39.848 38.000 0.082 0.000 1.355 216 I HN 0.234 nan 8.210 nan 0.000 0.476 217 S N 4.612 120.349 115.700 0.063 0.000 2.525 217 S HA 0.802 5.262 4.470 -0.017 0.000 0.290 217 S C -0.277 174.350 174.600 0.045 0.000 1.152 217 S CA -0.553 57.682 58.200 0.058 0.000 1.072 217 S CB 1.679 64.907 63.200 0.047 0.000 1.027 217 S HN 0.951 nan 8.310 nan 0.000 0.500 218 V N -0.210 119.719 119.914 0.025 0.000 3.001 218 V HA 0.912 5.022 4.120 -0.017 0.000 0.314 218 V C 0.077 176.146 176.094 -0.041 0.000 1.099 218 V CA -0.696 61.593 62.300 -0.018 0.000 0.989 218 V CB 1.287 33.069 31.823 -0.068 0.000 1.040 218 V HN 1.190 nan 8.190 nan 0.000 0.434 219 S N 1.352 117.015 115.700 -0.063 0.000 2.652 219 S HA 0.358 4.818 4.470 -0.017 0.000 0.270 219 S C 1.100 175.645 174.600 -0.093 0.000 1.243 219 S CA 0.296 58.461 58.200 -0.058 0.000 0.999 219 S CB 1.227 64.400 63.200 -0.045 0.000 0.973 219 S HN 0.976 nan 8.310 nan 0.000 0.544 220 S N 0.910 116.569 115.700 -0.069 0.000 2.387 220 S HA -0.137 4.323 4.470 -0.017 0.000 0.230 220 S C 1.707 176.243 174.600 -0.107 0.000 1.035 220 S CA 1.868 60.021 58.200 -0.079 0.000 1.014 220 S CB -0.664 62.508 63.200 -0.046 0.000 0.836 220 S HN 0.835 nan 8.310 nan 0.000 0.466 221 E N 1.037 121.182 120.200 -0.091 0.000 2.110 221 E HA -0.119 4.221 4.350 -0.017 0.000 0.193 221 E C 2.316 178.829 176.600 -0.145 0.000 0.988 221 E CA 0.983 57.327 56.400 -0.094 0.000 0.804 221 E CB -0.117 29.544 29.700 -0.065 0.000 0.745 221 E HN 0.546 nan 8.360 nan 0.000 0.458 222 Q N -0.112 119.581 119.800 -0.178 0.000 2.046 222 Q HA -0.125 4.204 4.340 -0.017 0.000 0.200 222 Q C 2.470 178.162 176.000 -0.513 0.000 0.975 222 Q CA 1.788 57.431 55.803 -0.267 0.000 0.836 222 Q CB -0.193 28.410 28.738 -0.225 0.000 0.896 222 Q HN 0.405 nan 8.270 nan 0.000 0.428 223 V N -1.547 118.041 119.914 -0.542 0.000 2.515 223 V HA -0.181 3.929 4.120 -0.017 0.000 0.250 223 V C 2.051 177.873 176.094 -0.452 0.000 1.058 223 V CA 1.026 62.873 62.300 -0.755 0.000 1.064 223 V CB -0.610 30.949 31.823 -0.440 0.000 0.675 223 V HN 0.250 nan 8.190 nan 0.000 0.461 224 L N 0.398 121.470 121.223 -0.250 0.000 2.043 224 L HA -0.191 4.139 4.340 -0.017 0.000 0.212 224 L C 2.688 179.486 176.870 -0.121 0.000 1.075 224 L CA 2.493 57.253 54.840 -0.133 0.000 0.752 224 L CB -1.248 40.758 42.059 -0.089 0.000 0.891 224 L HN 0.432 nan 8.230 nan 0.000 0.432 225 K N -1.434 118.875 120.400 -0.152 0.000 2.148 225 K HA -0.157 4.153 4.320 -0.017 0.000 0.204 225 K C 1.935 178.493 176.600 -0.070 0.000 1.050 225 K CA 0.905 57.132 56.287 -0.101 0.000 0.942 225 K CB -0.145 32.296 32.500 -0.099 0.000 0.724 225 K HN 0.041 nan 8.250 nan 0.000 0.446 226 F N 1.201 120.876 119.950 -0.458 0.000 2.126 226 F HA -0.150 4.374 4.527 -0.006 0.000 0.299 226 F C 1.735 177.274 175.800 -0.434 0.000 1.096 226 F CA 1.281 58.824 58.000 -0.761 0.000 1.255 226 F CB -0.574 37.536 39.000 -1.484 0.000 0.997 226 F HN -0.033 nan 8.300 nan 0.000 0.479 227 R N 0.078 120.570 120.500 -0.015 0.000 2.323 227 R HA -0.039 4.291 4.340 -0.017 0.000 0.198 227 R C 1.481 177.846 176.300 0.107 0.000 0.988 227 R CA 0.355 56.568 56.100 0.188 0.000 1.041 227 R CB -0.189 30.209 30.300 0.164 0.000 0.926 227 R HN 0.261 nan 8.270 nan 0.000 0.476 228 K N 0.178 120.596 120.400 0.030 0.000 2.374 228 K HA 0.148 4.458 4.320 -0.017 0.000 0.196 228 K C 0.311 176.909 176.600 -0.002 0.000 1.023 228 K CA -0.040 56.252 56.287 0.007 0.000 1.103 228 K CB 0.391 32.876 32.500 -0.024 0.000 0.848 228 K HN 0.051 nan 8.250 nan 0.000 0.528 229 L N 1.038 122.269 121.223 0.014 0.000 2.476 229 L HA 0.049 4.379 4.340 -0.017 0.000 0.255 229 L C 0.125 176.981 176.870 -0.022 0.000 1.218 229 L CA 0.081 54.922 54.840 0.001 0.000 0.819 229 L CB 0.373 42.471 42.059 0.066 0.000 1.119 229 L HN 0.138 nan 8.230 nan 0.000 0.485 230 N N -0.725 117.951 118.700 -0.039 0.000 2.240 230 N HA 0.271 5.001 4.740 -0.017 0.000 0.302 230 N C -0.115 175.369 175.510 -0.043 0.000 1.106 230 N CA -0.702 52.319 53.050 -0.049 0.000 0.778 230 N CB 1.739 40.227 38.487 0.003 0.000 1.431 230 N HN 0.341 nan 8.380 nan 0.000 0.479 231 F N 0.455 120.417 119.950 0.019 0.000 2.293 231 F HA -0.023 4.473 4.527 -0.052 0.000 0.297 231 F C 1.598 177.354 175.800 -0.073 0.000 1.089 231 F CA 0.271 58.246 58.000 -0.041 0.000 1.377 231 F CB -0.222 38.754 39.000 -0.039 0.000 1.051 231 F HN 0.483 nan 8.300 nan 0.000 0.511 232 N N 0.746 119.535 118.700 0.149 0.000 2.424 232 N HA 0.188 4.918 4.740 -0.017 0.000 0.257 232 N C 0.460 175.986 175.510 0.026 0.000 1.250 232 N CA 0.223 53.311 53.050 0.064 0.000 0.946 232 N CB 0.747 39.268 38.487 0.057 0.000 1.175 232 N HN 0.090 nan 8.380 nan 0.000 0.477 233 G N -0.692 108.111 108.800 0.005 0.000 2.562 233 G HA2 0.112 4.062 3.960 -0.017 0.000 0.275 233 G HA3 0.112 4.062 3.960 -0.017 0.000 0.275 233 G C -0.405 174.494 174.900 -0.001 0.000 1.196 233 G CA -0.570 44.528 45.100 -0.004 0.000 0.908 233 G HN 0.747 nan 8.290 nan 0.000 0.524 234 E N -0.563 119.634 120.200 -0.005 0.000 2.465 234 E HA 0.317 4.657 4.350 -0.017 0.000 0.260 234 E C 1.395 177.993 176.600 -0.004 0.000 0.980 234 E CA 1.130 57.527 56.400 -0.005 0.000 0.927 234 E CB 0.043 29.737 29.700 -0.009 0.000 0.934 234 E HN 0.976 nan 8.360 nan 0.000 0.459 235 G N 3.678 112.477 108.800 -0.002 0.000 2.241 235 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.244 235 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.244 235 G C 0.075 174.975 174.900 0.001 0.000 0.998 235 G CA 0.299 45.398 45.100 -0.001 0.000 0.621 235 G HN 0.597 nan 8.290 nan 0.000 0.519 236 E N 1.419 121.621 120.200 0.003 0.000 2.349 236 E HA 0.453 4.793 4.350 -0.017 0.000 0.262 236 E C -2.240 174.368 176.600 0.014 0.000 1.088 236 E CA -1.762 54.642 56.400 0.007 0.000 0.899 236 E CB 0.565 30.269 29.700 0.006 0.000 1.044 236 E HN 0.126 nan 8.360 nan 0.000 0.420 237 P HA -0.081 nan 4.420 nan 0.000 0.262 237 P C -0.799 176.523 177.300 0.037 0.000 1.182 237 P CA 0.385 63.500 63.100 0.024 0.000 0.761 237 P CB 0.349 32.063 31.700 0.025 0.000 0.795 238 E N 2.612 122.835 120.200 0.038 0.000 2.366 238 E HA 0.027 4.366 4.350 -0.017 0.000 0.266 238 E C -0.385 176.259 176.600 0.072 0.000 1.015 238 E CA -0.006 56.423 56.400 0.048 0.000 0.906 238 E CB 0.290 30.012 29.700 0.037 0.000 0.979 238 E HN 0.216 nan 8.360 nan 0.000 0.443 239 E N 4.448 124.709 120.200 0.102 0.000 2.244 239 E HA 0.247 4.587 4.350 -0.017 0.000 0.260 239 E C -0.815 175.873 176.600 0.145 0.000 0.884 239 E CA -0.685 55.811 56.400 0.161 0.000 0.777 239 E CB 1.193 31.035 29.700 0.237 0.000 1.197 239 E HN 0.579 nan 8.360 nan 0.000 0.416 240 L N 3.017 124.300 121.223 0.100 0.000 2.453 240 L HA 0.256 4.586 4.340 -0.017 0.000 0.272 240 L C 1.167 177.919 176.870 -0.196 0.000 1.182 240 L CA 0.049 54.893 54.840 0.007 0.000 0.858 240 L CB 0.408 42.501 42.059 0.056 0.000 1.120 240 L HN 0.390 nan 8.230 nan 0.000 0.474 241 M N 5.953 125.313 119.600 -0.400 0.000 2.383 241 M HA 0.341 4.811 4.480 -0.017 0.000 0.337 241 M C -0.846 175.274 176.300 -0.300 0.000 1.422 241 M CA -0.342 54.364 55.300 -0.989 0.000 1.333 241 M CB -0.063 32.159 32.600 -0.629 0.000 1.488 241 M HN 0.459 nan 8.290 nan 0.000 0.454 242 V N 1.101 120.851 119.914 -0.274 0.000 3.049 242 V HA 0.564 4.673 4.120 -0.017 0.000 0.309 242 V C -0.448 175.641 176.094 -0.008 0.000 1.148 242 V CA -0.932 61.358 62.300 -0.015 0.000 0.990 242 V CB 1.958 33.891 31.823 0.183 0.000 1.039 242 V HN 0.757 nan 8.190 nan 0.000 0.430 243 D N 2.286 122.696 120.400 0.017 0.000 2.699 243 D HA -0.149 4.481 4.640 -0.017 0.000 0.239 243 D C 0.218 176.313 176.300 -0.342 0.000 1.136 243 D CA 1.386 55.427 54.000 0.067 0.000 0.668 243 D CB -0.870 39.972 40.800 0.070 0.000 1.060 243 D HN 1.078 nan 8.370 nan 0.000 0.429 244 N N 0.432 118.864 118.700 -0.447 0.000 3.052 244 N HA 0.080 4.809 4.740 -0.017 0.000 0.302 244 N C -0.124 175.085 175.510 -0.502 0.000 1.332 244 N CA -0.564 51.833 53.050 -1.088 0.000 1.129 244 N CB -0.439 37.594 38.487 -0.757 0.000 1.436 244 N HN 0.427 nan 8.380 nan 0.000 0.536 245 W N -0.487 120.670 121.300 -0.239 0.000 2.736 245 W HA 0.536 5.186 4.660 -0.018 0.000 0.335 245 W C -0.487 176.153 176.519 0.202 0.000 1.059 245 W CA -1.069 56.319 57.345 0.071 0.000 1.226 245 W CB 0.770 30.261 29.460 0.052 0.000 1.416 245 W HN -0.112 nan 8.180 nan 0.000 0.505 246 R N 3.448 124.183 120.500 0.390 0.000 2.349 246 R HA 0.443 4.773 4.340 -0.017 0.000 0.299 246 R C -2.237 174.211 176.300 0.247 0.000 1.027 246 R CA -1.416 54.790 56.100 0.177 0.000 0.958 246 R CB 1.255 31.658 30.300 0.172 0.000 1.047 246 R HN 0.123 nan 8.270 nan 0.000 0.468 247 P HA 0.093 nan 4.420 nan 0.000 0.274 247 P C -1.073 176.266 177.300 0.065 0.000 1.246 247 P CA -0.357 62.872 63.100 0.214 0.000 0.795 247 P CB 0.659 32.418 31.700 0.098 0.000 1.006 248 A N 2.112 124.959 122.820 0.044 0.000 2.540 248 A HA 0.117 4.427 4.320 -0.017 0.000 0.239 248 A C 0.329 177.887 177.584 -0.045 0.000 1.061 248 A CA 0.306 52.320 52.037 -0.037 0.000 0.758 248 A CB -0.492 18.480 19.000 -0.045 0.000 0.991 248 A HN 0.417 nan 8.150 nan 0.000 0.502 249 Q N 1.061 120.823 119.800 -0.063 0.000 2.241 249 Q HA 0.500 4.830 4.340 -0.017 0.000 0.262 249 Q C -2.531 173.438 176.000 -0.053 0.000 1.014 249 Q CA -2.063 53.712 55.803 -0.047 0.000 0.885 249 Q CB 0.496 29.220 28.738 -0.025 0.000 1.311 249 Q HN 0.500 nan 8.270 nan 0.000 0.461 250 P HA 0.022 nan 4.420 nan 0.000 0.268 250 P C 0.486 177.763 177.300 -0.038 0.000 1.204 250 P CA -0.214 62.862 63.100 -0.040 0.000 0.768 250 P CB 0.533 32.216 31.700 -0.028 0.000 0.842 251 L N 3.273 124.463 121.223 -0.054 0.000 2.156 251 L HA -0.061 4.269 4.340 -0.017 0.000 0.208 251 L C 1.069 177.931 176.870 -0.014 0.000 1.095 251 L CA 1.511 56.317 54.840 -0.057 0.000 0.770 251 L CB -0.858 41.150 42.059 -0.086 0.000 0.914 251 L HN 0.452 nan 8.230 nan 0.000 0.439 252 K N -0.937 119.457 120.400 -0.010 0.000 1.898 252 K HA -0.396 3.913 4.320 -0.017 0.000 0.256 252 K C 0.624 177.232 176.600 0.013 0.000 1.652 252 K CA 1.633 57.923 56.287 0.005 0.000 0.589 252 K CB -1.314 31.196 32.500 0.017 0.000 0.785 252 K HN 0.405 nan 8.250 nan 0.000 0.824 253 N N 1.887 120.602 118.700 0.025 0.000 2.878 253 N HA -0.004 4.725 4.740 -0.017 0.000 0.282 253 N C -0.723 174.813 175.510 0.043 0.000 1.284 253 N CA 0.029 53.096 53.050 0.029 0.000 1.053 253 N CB 0.108 38.612 38.487 0.030 0.000 1.382 253 N HN 0.143 nan 8.380 nan 0.000 0.529 254 R N 0.079 120.605 120.500 0.044 0.000 2.803 254 R HA 0.312 4.642 4.340 -0.017 0.000 0.276 254 R C -0.799 175.532 176.300 0.051 0.000 0.978 254 R CA -0.726 55.416 56.100 0.070 0.000 0.939 254 R CB 1.730 32.099 30.300 0.115 0.000 1.179 254 R HN 0.191 nan 8.270 nan 0.000 0.472 255 Q N 2.067 121.912 119.800 0.075 0.000 2.333 255 Q HA 0.371 4.700 4.340 -0.017 0.000 0.265 255 Q C -0.731 175.328 176.000 0.099 0.000 0.989 255 Q CA -0.494 55.348 55.803 0.065 0.000 0.842 255 Q CB 1.837 30.611 28.738 0.061 0.000 1.262 255 Q HN 0.508 nan 8.270 nan 0.000 0.451 256 I N 2.961 123.570 120.570 0.066 0.000 2.395 256 I HA 0.215 4.375 4.170 -0.017 0.000 0.289 256 I C 0.276 176.479 176.117 0.143 0.000 1.023 256 I CA -0.060 61.313 61.300 0.122 0.000 1.350 256 I CB 0.794 38.804 38.000 0.017 0.000 1.409 256 I HN 0.196 nan 8.210 nan 0.000 0.507 257 K N 4.881 125.399 120.400 0.198 0.000 2.207 257 K HA 0.775 5.085 4.320 -0.017 0.000 0.255 257 K C -0.798 175.902 176.600 0.167 0.000 0.941 257 K CA -0.703 55.664 56.287 0.133 0.000 0.825 257 K CB 2.144 34.695 32.500 0.085 0.000 1.119 257 K HN 0.674 nan 8.250 nan 0.000 0.430 258 A N 0.777 123.615 122.820 0.030 0.000 2.337 258 A HA 0.286 4.596 4.320 -0.017 0.000 0.329 258 A C 0.601 178.010 177.584 -0.292 0.000 1.146 258 A CA -0.622 51.298 52.037 -0.195 0.000 0.800 258 A CB 0.998 19.721 19.000 -0.461 0.000 1.220 258 A HN 0.770 nan 8.150 nan 0.000 0.472 259 S N 0.674 116.106 115.700 -0.446 0.000 2.593 259 S HA 0.347 4.807 4.470 -0.017 0.000 0.217 259 S C 0.077 174.709 174.600 0.054 0.000 0.966 259 S CA 0.224 58.205 58.200 -0.366 0.000 0.914 259 S CB -0.909 61.723 63.200 -0.947 0.000 0.776 259 S HN 1.188 nan 8.310 nan 0.000 0.523 260 F N -1.451 118.492 119.950 -0.012 0.000 2.643 260 F HA 0.798 5.315 4.527 -0.017 0.000 0.314 260 F C -0.589 175.062 175.800 -0.249 0.000 1.096 260 F CA -1.440 56.488 58.000 -0.119 0.000 0.953 260 F CB 1.094 39.964 39.000 -0.217 0.000 1.345 260 F HN -0.282 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.205 120.400 -0.326 0.000 2.780 261 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 261 K CA 0.000 56.056 56.287 -0.384 0.000 0.838 261 K CB 0.000 32.133 32.500 -0.611 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543