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 3d92_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.319 175.328 -0.015 0.000 0.993 4 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 4 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 5 W N 1.873 123.256 121.300 0.138 0.000 2.158 5 W HA 0.594 5.255 4.660 0.003 0.000 0.339 5 W C -0.458 176.025 176.519 -0.060 0.000 1.294 5 W CA 0.696 58.036 57.345 -0.008 0.000 1.231 5 W CB 0.864 30.136 29.460 -0.312 0.000 1.143 5 W HN 0.455 nan 8.180 nan 0.000 0.571 6 G N 1.808 110.717 108.800 0.181 0.000 2.635 6 G HA2 0.367 4.306 3.960 -0.034 0.000 0.194 6 G HA3 0.367 4.306 3.960 -0.034 0.000 0.194 6 G C -1.824 173.003 174.900 -0.121 0.000 1.198 6 G CA -0.682 44.321 45.100 -0.161 0.000 0.972 6 G HN 0.465 nan 8.290 nan 0.000 0.520 7 Y N 0.791 121.079 120.300 -0.020 0.000 2.738 7 Y HA 0.487 5.009 4.550 -0.047 0.000 0.249 7 Y C 1.340 177.166 175.900 -0.123 0.000 1.153 7 Y CA -0.214 57.867 58.100 -0.031 0.000 1.165 7 Y CB 1.042 39.494 38.460 -0.013 0.000 1.235 7 Y HN 0.690 nan 8.280 nan 0.000 0.559 8 G N 0.215 108.988 108.800 -0.045 0.000 2.525 8 G HA2 0.167 4.107 3.960 -0.034 0.000 0.287 8 G HA3 0.167 4.107 3.960 -0.034 0.000 0.287 8 G C 0.822 175.661 174.900 -0.101 0.000 1.350 8 G CA -0.502 44.557 45.100 -0.068 0.000 1.039 8 G HN 0.085 nan 8.290 nan 0.000 0.513 9 K N -0.847 119.443 120.400 -0.184 0.000 2.211 9 K HA -0.038 4.262 4.320 -0.034 0.000 0.203 9 K C 1.168 177.454 176.600 -0.523 0.000 1.050 9 K CA 0.984 57.045 56.287 -0.378 0.000 0.945 9 K CB 0.008 32.201 32.500 -0.512 0.000 0.732 9 K HN 0.500 nan 8.250 nan 0.000 0.451 10 H N -0.863 118.138 119.070 -0.114 0.000 3.058 10 H HA 0.098 4.632 4.556 -0.036 0.000 0.266 10 H C 0.387 175.375 175.328 -0.567 0.000 1.135 10 H CA 0.194 56.075 56.048 -0.278 0.000 1.174 10 H CB 0.570 30.197 29.762 -0.226 0.000 1.581 10 H HN 0.286 nan 8.280 nan 0.000 0.553 11 N N 0.240 118.805 118.700 -0.224 0.000 2.232 11 N HA 0.087 4.807 4.740 -0.034 0.000 0.240 11 N C 0.749 176.360 175.510 0.168 0.000 1.307 11 N CA -0.043 52.930 53.050 -0.128 0.000 0.859 11 N CB 0.147 38.541 38.487 -0.155 0.000 1.260 11 N HN 0.057 nan 8.380 nan 0.000 0.501 12 G N 1.108 109.980 108.800 0.121 0.000 2.535 12 G HA2 0.328 4.267 3.960 -0.034 0.000 0.282 12 G HA3 0.328 4.267 3.960 -0.034 0.000 0.282 12 G C -1.523 173.073 174.900 -0.508 0.000 1.350 12 G CA -1.228 43.845 45.100 -0.045 0.000 1.039 12 G HN -0.083 nan 8.290 nan 0.000 0.509 13 P HA -0.144 nan 4.420 nan 0.000 0.217 13 P C 1.753 178.538 177.300 -0.858 0.000 1.148 13 P CA 1.575 63.621 63.100 -1.758 0.000 0.834 13 P CB 0.165 31.167 31.700 -1.164 0.000 0.783 14 E N -1.484 118.433 120.200 -0.472 0.000 2.418 14 E HA -0.196 4.133 4.350 -0.034 0.000 0.197 14 E C 1.236 177.717 176.600 -0.198 0.000 1.026 14 E CA 1.279 57.497 56.400 -0.303 0.000 0.862 14 E CB -1.120 28.394 29.700 -0.310 0.000 0.799 14 E HN 0.474 nan 8.360 nan 0.000 0.518 15 H N -1.409 117.640 119.070 -0.034 0.000 2.648 15 H HA 0.062 4.598 4.556 -0.033 0.000 0.265 15 H C 0.983 176.430 175.328 0.199 0.000 0.961 15 H CA 0.146 56.252 56.048 0.096 0.000 1.185 15 H CB 0.042 29.860 29.762 0.095 0.000 1.449 15 H HN 0.195 nan 8.280 nan 0.000 0.523 16 W N 1.839 123.240 121.300 0.168 0.000 2.374 16 W HA -0.135 4.506 4.660 -0.032 0.000 0.288 16 W C 2.394 179.006 176.519 0.155 0.000 1.218 16 W CA 1.310 58.748 57.345 0.155 0.000 1.245 16 W CB -1.199 28.277 29.460 0.028 0.000 1.126 16 W HN 0.569 nan 8.180 nan 0.000 0.545 17 H N -0.677 118.568 119.070 0.293 0.000 2.489 17 H HA -0.047 4.489 4.556 -0.034 0.000 0.295 17 H C 1.800 177.208 175.328 0.134 0.000 1.082 17 H CA 1.870 58.030 56.048 0.186 0.000 1.295 17 H CB -0.603 29.217 29.762 0.095 0.000 1.380 17 H HN 0.030 nan 8.280 nan 0.000 0.548 18 K N 0.030 120.117 120.400 -0.523 0.000 2.097 18 K HA -0.104 4.195 4.320 -0.034 0.000 0.205 18 K C 1.109 177.609 176.600 -0.167 0.000 1.050 18 K CA 1.455 57.544 56.287 -0.329 0.000 0.938 18 K CB 0.162 32.501 32.500 -0.269 0.000 0.718 18 K HN 0.424 nan 8.250 nan 0.000 0.442 19 D N -0.819 119.482 120.400 -0.166 0.000 2.355 19 D HA 0.038 4.658 4.640 -0.034 0.000 0.206 19 D C -0.292 175.526 176.300 -0.804 0.000 1.010 19 D CA 0.648 54.370 54.000 -0.462 0.000 0.875 19 D CB 0.466 40.932 40.800 -0.556 0.000 0.966 19 D HN 0.034 nan 8.370 nan 0.000 0.512 20 F N 1.009 120.955 119.950 -0.008 0.000 2.550 20 F HA 0.274 4.780 4.527 -0.035 0.000 0.348 20 F C -1.682 174.144 175.800 0.043 0.000 1.219 20 F CA -1.906 56.085 58.000 -0.014 0.000 1.203 20 F CB 1.758 40.710 39.000 -0.080 0.000 1.436 20 F HN -0.222 nan 8.300 nan 0.000 0.541 21 P HA -0.200 nan 4.420 nan 0.000 0.221 21 P C 1.885 179.267 177.300 0.137 0.000 1.145 21 P CA 1.062 64.243 63.100 0.134 0.000 0.795 21 P CB 0.586 32.332 31.700 0.076 0.000 0.775 22 I N 0.451 121.100 120.570 0.133 0.000 2.850 22 I HA -0.139 4.010 4.170 -0.034 0.000 0.266 22 I C 2.146 178.333 176.117 0.117 0.000 1.257 22 I CA 0.345 61.709 61.300 0.107 0.000 1.465 22 I CB -1.068 36.986 38.000 0.090 0.000 1.091 22 I HN -0.138 nan 8.210 nan 0.000 0.467 23 A N -0.161 122.758 122.820 0.164 0.000 2.032 23 A HA -0.237 4.063 4.320 -0.034 0.000 0.221 23 A C 2.112 179.759 177.584 0.105 0.000 1.165 23 A CA 1.646 53.783 52.037 0.166 0.000 0.645 23 A CB -0.535 18.621 19.000 0.259 0.000 0.807 23 A HN 0.507 nan 8.150 nan 0.000 0.453 24 K N -0.162 120.290 120.400 0.087 0.000 2.493 24 K HA 0.225 4.525 4.320 -0.034 0.000 0.207 24 K C 0.941 177.563 176.600 0.036 0.000 1.033 24 K CA 0.081 56.389 56.287 0.035 0.000 1.161 24 K CB 0.419 32.921 32.500 0.003 0.000 0.873 24 K HN 0.414 nan 8.250 nan 0.000 0.491 25 G N 0.882 109.714 108.800 0.054 0.000 2.611 25 G HA2 -0.039 3.901 3.960 -0.034 0.000 0.273 25 G HA3 -0.039 3.901 3.960 -0.034 0.000 0.273 25 G C 0.554 175.482 174.900 0.047 0.000 1.305 25 G CA -0.342 44.789 45.100 0.051 0.000 1.010 25 G HN 0.095 nan 8.290 nan 0.000 0.509 26 E N -0.413 119.817 120.200 0.050 0.000 2.385 26 E HA 0.011 4.341 4.350 -0.034 0.000 0.194 26 E C 1.060 177.704 176.600 0.073 0.000 1.013 26 E CA 0.457 56.888 56.400 0.051 0.000 0.866 26 E CB 0.411 30.139 29.700 0.046 0.000 0.832 26 E HN 0.419 nan 8.360 nan 0.000 0.500 27 R N 1.055 121.610 120.500 0.091 0.000 2.711 27 R HA 0.210 4.529 4.340 -0.034 0.000 0.350 27 R C -0.103 176.294 176.300 0.161 0.000 1.146 27 R CA -0.207 55.974 56.100 0.135 0.000 1.190 27 R CB 0.859 31.239 30.300 0.133 0.000 1.312 27 R HN -0.054 nan 8.270 nan 0.000 0.635 28 Q N 0.726 120.604 119.800 0.130 0.000 2.260 28 Q HA 0.397 4.716 4.340 -0.034 0.000 0.242 28 Q C -0.136 175.949 176.000 0.141 0.000 0.932 28 Q CA 0.116 55.995 55.803 0.126 0.000 0.891 28 Q CB 2.098 30.885 28.738 0.082 0.000 1.222 28 Q HN 0.084 nan 8.270 nan 0.000 0.453 29 S N 1.865 117.641 115.700 0.128 0.000 2.599 29 S HA 0.637 5.087 4.470 -0.034 0.000 0.294 29 S C -2.354 172.204 174.600 -0.070 0.000 1.094 29 S CA -1.119 57.095 58.200 0.022 0.000 0.931 29 S CB 2.086 65.314 63.200 0.047 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.450 nan 4.420 nan 0.000 0.289 30 P C -0.897 176.193 177.300 -0.350 0.000 1.299 30 P CA -0.396 62.315 63.100 -0.649 0.000 0.766 30 P CB 0.474 31.633 31.700 -0.902 0.000 1.226 31 V N -4.413 115.285 119.914 -0.361 0.000 3.130 31 V HA 0.544 4.643 4.120 -0.034 0.000 0.310 31 V C -0.764 175.240 176.094 -0.149 0.000 1.158 31 V CA -1.109 61.047 62.300 -0.240 0.000 1.029 31 V CB 1.483 33.075 31.823 -0.386 0.000 1.057 31 V HN 0.399 nan 8.190 nan 0.000 0.436 32 D N 1.202 121.519 120.400 -0.138 0.000 2.351 32 D HA 0.419 5.039 4.640 -0.034 0.000 0.251 32 D C -0.311 175.880 176.300 -0.181 0.000 1.137 32 D CA -0.033 53.897 54.000 -0.117 0.000 0.879 32 D CB 0.803 41.545 40.800 -0.097 0.000 1.181 32 D HN 0.636 nan 8.370 nan 0.000 0.448 33 I N 3.468 123.906 120.570 -0.221 0.000 2.291 33 I HA 0.126 4.276 4.170 -0.034 0.000 0.290 33 I C 0.025 175.936 176.117 -0.343 0.000 1.050 33 I CA -0.566 60.502 61.300 -0.386 0.000 1.245 33 I CB 0.919 38.517 38.000 -0.670 0.000 1.405 33 I HN 0.335 nan 8.210 nan 0.000 0.478 34 D N 5.247 125.504 120.400 -0.240 0.000 2.365 34 D HA 0.037 4.656 4.640 -0.034 0.000 0.237 34 D C 1.381 177.574 176.300 -0.179 0.000 1.190 34 D CA -0.237 53.683 54.000 -0.133 0.000 0.867 34 D CB 1.285 42.065 40.800 -0.032 0.000 1.050 34 D HN 0.636 nan 8.370 nan 0.000 0.491 35 T N 0.881 115.264 114.554 -0.284 0.000 3.113 35 T HA -0.106 4.224 4.350 -0.034 0.000 0.263 35 T C 1.157 175.690 174.700 -0.278 0.000 1.143 35 T CA 0.823 62.781 62.100 -0.236 0.000 1.090 35 T CB -0.244 68.514 68.868 -0.183 0.000 0.922 35 T HN 0.479 nan 8.240 nan 0.000 0.521 36 H N 0.905 119.992 119.070 0.028 0.000 2.553 36 H HA 0.200 4.735 4.556 -0.034 0.000 0.265 36 H C 2.071 177.408 175.328 0.015 0.000 0.964 36 H CA 1.323 57.386 56.048 0.026 0.000 1.156 36 H CB 0.281 30.050 29.762 0.012 0.000 1.411 36 H HN 0.688 nan 8.280 nan 0.000 0.558 37 T N -2.695 111.905 114.554 0.078 0.000 2.975 37 T HA 0.408 4.737 4.350 -0.034 0.000 0.261 37 T C 1.089 175.804 174.700 0.025 0.000 0.984 37 T CA 0.046 62.173 62.100 0.046 0.000 0.911 37 T CB 0.115 69.002 68.868 0.032 0.000 1.127 37 T HN 0.234 nan 8.240 nan 0.000 0.514 38 A N 1.797 124.626 122.820 0.015 0.000 2.488 38 A HA 0.498 4.797 4.320 -0.034 0.000 0.249 38 A C 0.214 177.830 177.584 0.053 0.000 1.083 38 A CA -0.184 51.881 52.037 0.047 0.000 0.768 38 A CB 0.075 19.129 19.000 0.090 0.000 1.017 38 A HN 0.499 nan 8.150 nan 0.000 0.496 39 K N 2.231 122.657 120.400 0.042 0.000 2.182 39 K HA 0.334 4.634 4.320 -0.034 0.000 0.262 39 K C -0.914 175.691 176.600 0.009 0.000 0.957 39 K CA -0.678 55.625 56.287 0.027 0.000 0.842 39 K CB 0.797 33.308 32.500 0.018 0.000 1.099 39 K HN 0.675 nan 8.250 nan 0.000 0.438 40 Y N 3.058 123.277 120.300 -0.135 0.000 2.717 40 Y HA -0.034 4.495 4.550 -0.034 0.000 0.330 40 Y C -0.455 175.381 175.900 -0.106 0.000 1.217 40 Y CA 0.292 58.283 58.100 -0.182 0.000 1.506 40 Y CB 0.460 38.819 38.460 -0.169 0.000 1.268 40 Y HN 0.529 nan 8.280 nan 0.000 0.561 41 D N 8.952 128.958 120.400 -0.657 0.000 2.461 41 D HA 0.273 4.893 4.640 -0.034 0.000 0.240 41 D C -2.091 173.716 176.300 -0.822 0.000 1.094 41 D CA -2.427 51.225 54.000 -0.580 0.000 0.868 41 D CB 1.524 42.175 40.800 -0.247 0.000 1.062 41 D HN 0.381 nan 8.370 nan 0.000 0.530 42 P HA -0.083 nan 4.420 nan 0.000 0.234 42 P C 0.941 178.108 177.300 -0.222 0.000 1.167 42 P CA 0.484 63.274 63.100 -0.517 0.000 0.763 42 P CB 0.190 31.731 31.700 -0.265 0.000 0.835 43 S N -1.127 114.458 115.700 -0.191 0.000 2.496 43 S HA 0.040 4.490 4.470 -0.034 0.000 0.224 43 S C 0.998 175.564 174.600 -0.058 0.000 0.996 43 S CA -0.222 57.923 58.200 -0.091 0.000 0.927 43 S CB -1.105 62.055 63.200 -0.067 0.000 0.774 43 S HN 0.045 nan 8.310 nan 0.000 0.524 44 L N 2.279 123.459 121.223 -0.072 0.000 2.525 44 L HA 0.165 4.485 4.340 -0.034 0.000 0.278 44 L C 0.616 177.509 176.870 0.038 0.000 1.218 44 L CA 0.234 55.081 54.840 0.011 0.000 0.878 44 L CB 0.328 42.398 42.059 0.018 0.000 1.127 44 L HN 0.192 nan 8.230 nan 0.000 0.492 45 K N 3.934 124.374 120.400 0.065 0.000 2.087 45 K HA 0.398 4.698 4.320 -0.034 0.000 0.255 45 K C -2.263 174.392 176.600 0.091 0.000 0.988 45 K CA -1.774 54.545 56.287 0.054 0.000 0.915 45 K CB 0.977 33.492 32.500 0.025 0.000 1.043 45 K HN 0.249 nan 8.250 nan 0.000 0.457 46 P HA -0.058 nan 4.420 nan 0.000 0.267 46 P C -0.743 176.583 177.300 0.043 0.000 1.200 46 P CA -0.266 62.882 63.100 0.080 0.000 0.772 46 P CB 0.385 32.106 31.700 0.034 0.000 0.855 47 L N 2.373 123.623 121.223 0.046 0.000 2.397 47 L HA 0.379 4.699 4.340 -0.034 0.000 0.271 47 L C 0.160 176.967 176.870 -0.106 0.000 1.148 47 L CA 0.468 55.255 54.840 -0.090 0.000 0.825 47 L CB 0.756 42.712 42.059 -0.171 0.000 1.117 47 L HN 0.250 nan 8.230 nan 0.000 0.456 48 S N 4.157 119.768 115.700 -0.148 0.000 2.594 48 S HA 0.599 5.049 4.470 -0.034 0.000 0.322 48 S C -1.058 173.410 174.600 -0.221 0.000 1.085 48 S CA -0.686 57.426 58.200 -0.148 0.000 1.116 48 S CB 0.583 63.719 63.200 -0.107 0.000 0.979 48 S HN 0.430 nan 8.310 nan 0.000 0.465 49 V N 4.828 124.579 119.914 -0.272 0.000 2.328 49 V HA 0.538 4.638 4.120 -0.034 0.000 0.278 49 V C 0.259 176.121 176.094 -0.386 0.000 1.021 49 V CA -0.573 61.450 62.300 -0.461 0.000 0.838 49 V CB 1.185 32.661 31.823 -0.577 0.000 0.999 49 V HN 0.823 nan 8.190 nan 0.000 0.447 50 S N 4.673 120.200 115.700 -0.288 0.000 2.532 50 S HA 0.485 4.934 4.470 -0.034 0.000 0.256 50 S C -0.332 174.334 174.600 0.110 0.000 1.298 50 S CA -0.425 57.720 58.200 -0.092 0.000 1.166 50 S CB 0.174 63.349 63.200 -0.041 0.000 1.022 50 S HN 0.590 nan 8.310 nan 0.000 0.480 51 Y N 2.117 122.403 120.300 -0.025 0.000 2.531 51 Y HA 0.242 4.773 4.550 -0.032 0.000 0.249 51 Y C 1.540 177.440 175.900 0.000 0.000 1.168 51 Y CA -0.973 57.117 58.100 -0.017 0.000 1.226 51 Y CB -0.237 38.208 38.460 -0.025 0.000 1.177 51 Y HN 0.619 nan 8.280 nan 0.000 0.527 52 D N -0.255 120.225 120.400 0.134 0.000 2.219 52 D HA -0.121 4.498 4.640 -0.034 0.000 0.205 52 D C 1.380 177.724 176.300 0.073 0.000 0.970 52 D CA 1.153 55.201 54.000 0.080 0.000 0.851 52 D CB 0.426 41.252 40.800 0.044 0.000 0.943 52 D HN 0.068 nan 8.370 nan 0.000 0.488 53 Q N 0.064 119.912 119.800 0.081 0.000 2.201 53 Q HA 0.309 4.629 4.340 -0.034 0.000 0.217 53 Q C -0.209 175.847 176.000 0.094 0.000 0.860 53 Q CA -0.204 55.642 55.803 0.072 0.000 0.984 53 Q CB 0.872 29.644 28.738 0.057 0.000 1.095 53 Q HN 0.262 nan 8.270 nan 0.000 0.477 54 A N 1.030 123.918 122.820 0.113 0.000 2.531 54 A HA 0.219 4.519 4.320 -0.034 0.000 0.236 54 A C 0.132 177.854 177.584 0.231 0.000 1.062 54 A CA 0.553 52.688 52.037 0.163 0.000 0.760 54 A CB 0.268 19.346 19.000 0.130 0.000 0.995 54 A HN 0.094 nan 8.150 nan 0.000 0.501 55 T N 2.564 117.299 114.554 0.302 0.000 3.060 55 T HA 0.410 4.739 4.350 -0.034 0.000 0.367 55 T C 0.262 175.033 174.700 0.119 0.000 1.229 55 T CA 0.012 62.223 62.100 0.185 0.000 1.104 55 T CB 0.208 69.145 68.868 0.116 0.000 1.083 55 T HN 0.954 nan 8.240 nan 0.000 0.524 56 S N 3.087 118.739 115.700 -0.082 0.000 2.576 56 S HA 0.466 4.915 4.470 -0.034 0.000 0.276 56 S C 0.878 175.334 174.600 -0.240 0.000 1.339 56 S CA -0.700 57.163 58.200 -0.561 0.000 1.039 56 S CB 0.837 63.736 63.200 -0.501 0.000 0.902 56 S HN 0.574 nan 8.310 nan 0.000 0.516 57 L N 0.608 121.688 121.223 -0.239 0.000 2.586 57 L HA 0.496 4.815 4.340 -0.034 0.000 0.204 57 L C 1.172 178.017 176.870 -0.042 0.000 1.053 57 L CA -0.002 54.781 54.840 -0.096 0.000 0.856 57 L CB 0.219 42.239 42.059 -0.064 0.000 1.192 57 L HN 0.733 nan 8.230 nan 0.000 0.484 58 R N -0.218 120.252 120.500 -0.051 0.000 2.692 58 R HA 0.536 4.856 4.340 -0.034 0.000 0.269 58 R C -2.083 174.162 176.300 -0.092 0.000 1.030 58 R CA -0.564 55.522 56.100 -0.024 0.000 0.882 58 R CB 2.676 32.950 30.300 -0.044 0.000 1.250 58 R HN -0.026 nan 8.270 nan 0.000 0.465 59 I N 3.414 123.897 120.570 -0.144 0.000 2.545 59 I HA 0.483 4.633 4.170 -0.034 0.000 0.292 59 I C -1.785 174.239 176.117 -0.155 0.000 1.040 59 I CA -1.105 60.037 61.300 -0.264 0.000 1.068 59 I CB 1.806 39.441 38.000 -0.609 0.000 1.251 59 I HN 0.558 nan 8.210 nan 0.000 0.424 60 L N 8.000 129.175 121.223 -0.079 0.000 2.409 60 L HA 0.509 4.828 4.340 -0.034 0.000 0.272 60 L C -1.083 175.812 176.870 0.042 0.000 0.980 60 L CA -0.301 54.521 54.840 -0.030 0.000 0.826 60 L CB 1.651 43.699 42.059 -0.018 0.000 1.268 60 L HN 0.577 nan 8.230 nan 0.000 0.407 61 N N 2.887 121.602 118.700 0.026 0.000 2.402 61 N HA 0.099 4.819 4.740 -0.034 0.000 0.252 61 N C -0.002 175.533 175.510 0.041 0.000 1.118 61 N CA -0.062 53.031 53.050 0.070 0.000 0.945 61 N CB 0.615 39.120 38.487 0.030 0.000 1.147 61 N HN 0.778 nan 8.380 nan 0.000 0.495 62 N N 2.958 121.695 118.700 0.061 0.000 2.270 62 N HA 0.146 4.865 4.740 -0.034 0.000 0.198 62 N C 1.038 176.485 175.510 -0.106 0.000 1.117 62 N CA 0.300 53.361 53.050 0.019 0.000 0.845 62 N CB 0.086 38.621 38.487 0.080 0.000 0.980 62 N HN 0.603 nan 8.380 nan 0.000 0.486 63 G N -0.584 108.158 108.800 -0.098 0.000 2.176 63 G HA2 -0.337 3.602 3.960 -0.034 0.000 0.253 63 G HA3 -0.337 3.602 3.960 -0.034 0.000 0.253 63 G C 0.558 175.299 174.900 -0.265 0.000 0.979 63 G CA 0.696 45.662 45.100 -0.224 0.000 0.641 63 G HN 0.629 nan 8.290 nan 0.000 0.530 64 H N -0.705 118.486 119.070 0.202 0.000 3.067 64 H HA 0.670 5.242 4.556 0.025 0.000 0.241 64 H C 1.205 176.691 175.328 0.262 0.000 0.961 64 H CA 0.841 57.075 56.048 0.312 0.000 1.123 64 H CB 0.866 30.768 29.762 0.234 0.000 1.448 64 H HN 0.948 nan 8.280 nan 0.000 0.457 65 A N 0.514 123.492 122.820 0.262 0.000 2.588 65 A HA 0.533 4.832 4.320 -0.034 0.000 0.309 65 A C -1.813 175.916 177.584 0.242 0.000 1.173 65 A CA -0.740 51.401 52.037 0.172 0.000 0.631 65 A CB 0.398 19.416 19.000 0.031 0.000 1.364 65 A HN 0.192 nan 8.150 nan 0.000 0.526 66 F N -0.113 119.988 119.950 0.251 0.000 2.532 66 F HA 0.756 5.249 4.527 -0.055 0.000 0.321 66 F C -0.596 175.262 175.800 0.096 0.000 1.089 66 F CA -0.846 57.212 58.000 0.097 0.000 0.926 66 F CB 1.379 40.368 39.000 -0.018 0.000 1.168 66 F HN 0.481 nan 8.300 nan 0.000 0.459 67 N N 1.889 120.672 118.700 0.139 0.000 2.400 67 N HA 0.522 5.242 4.740 -0.034 0.000 0.288 67 N C -1.544 173.914 175.510 -0.086 0.000 1.024 67 N CA -1.004 52.059 53.050 0.021 0.000 0.894 67 N CB 2.514 41.002 38.487 0.001 0.000 1.173 67 N HN 0.432 nan 8.380 nan 0.000 0.487 68 V N 2.414 122.127 119.914 -0.334 0.000 2.385 68 V HA 0.144 4.243 4.120 -0.034 0.000 0.269 68 V C 0.060 175.940 176.094 -0.357 0.000 1.043 68 V CA -0.294 61.682 62.300 -0.539 0.000 0.906 68 V CB 0.555 31.721 31.823 -1.095 0.000 0.995 68 V HN 0.662 nan 8.190 nan 0.000 0.467 69 E N 4.161 124.195 120.200 -0.277 0.000 2.231 69 E HA 0.610 4.939 4.350 -0.034 0.000 0.277 69 E C -1.283 175.135 176.600 -0.303 0.000 0.999 69 E CA -0.379 55.938 56.400 -0.138 0.000 0.827 69 E CB 1.749 31.396 29.700 -0.090 0.000 1.101 69 E HN 0.495 nan 8.360 nan 0.000 0.393 70 F N 0.529 120.479 119.950 0.000 0.000 2.556 70 F HA 0.172 4.678 4.527 -0.033 0.000 0.327 70 F C 0.285 176.114 175.800 0.048 0.000 1.059 70 F CA -1.099 56.920 58.000 0.032 0.000 0.953 70 F CB 1.232 40.246 39.000 0.023 0.000 1.227 70 F HN 0.304 nan 8.300 nan 0.000 0.478 71 D N 1.531 122.060 120.400 0.215 0.000 2.346 71 D HA 0.068 4.688 4.640 -0.034 0.000 0.260 71 D C -0.062 176.359 176.300 0.201 0.000 1.252 71 D CA -0.048 54.052 54.000 0.166 0.000 0.895 71 D CB 0.319 41.192 40.800 0.121 0.000 1.097 71 D HN 0.505 nan 8.370 nan 0.000 0.489 72 D N 0.940 121.476 120.400 0.227 0.000 2.559 72 D HA -0.033 4.587 4.640 -0.034 0.000 0.234 72 D C 0.691 177.170 176.300 0.298 0.000 1.226 72 D CA -0.235 53.929 54.000 0.274 0.000 0.830 72 D CB -0.355 40.731 40.800 0.478 0.000 1.028 72 D HN 0.170 nan 8.370 nan 0.000 0.492 73 S N -1.286 114.536 115.700 0.203 0.000 2.575 73 S HA 0.144 4.593 4.470 -0.034 0.000 0.215 73 S C 0.540 175.217 174.600 0.127 0.000 0.966 73 S CA -0.297 58.010 58.200 0.179 0.000 0.911 73 S CB 0.022 63.300 63.200 0.129 0.000 0.780 73 S HN 0.252 nan 8.310 nan 0.000 0.514 74 Q N 0.075 119.934 119.800 0.099 0.000 2.511 74 Q HA 0.325 4.644 4.340 -0.034 0.000 0.289 74 Q C -1.886 174.127 176.000 0.022 0.000 1.021 74 Q CA -0.927 54.909 55.803 0.056 0.000 0.785 74 Q CB 1.044 29.812 28.738 0.050 0.000 1.472 74 Q HN 0.053 nan 8.270 nan 0.000 0.411 75 D N 1.790 122.187 120.400 -0.005 0.000 2.541 75 D HA 0.055 4.675 4.640 -0.034 0.000 0.231 75 D C 0.241 176.545 176.300 0.006 0.000 1.163 75 D CA 0.514 54.498 54.000 -0.027 0.000 1.077 75 D CB 0.433 41.209 40.800 -0.040 0.000 1.110 75 D HN 0.302 nan 8.370 nan 0.000 0.499 76 K N 0.228 120.643 120.400 0.025 0.000 2.214 76 K HA 0.192 4.492 4.320 -0.034 0.000 0.201 76 K C 0.610 177.249 176.600 0.064 0.000 1.049 76 K CA 0.337 56.654 56.287 0.050 0.000 0.978 76 K CB 0.703 33.248 32.500 0.074 0.000 0.842 76 K HN 0.141 nan 8.250 nan 0.000 0.474 77 A N 1.892 124.745 122.820 0.055 0.000 2.410 77 A HA 0.473 4.773 4.320 -0.034 0.000 0.289 77 A C -0.636 177.044 177.584 0.159 0.000 1.200 77 A CA -0.672 51.427 52.037 0.104 0.000 0.751 77 A CB 0.776 19.693 19.000 -0.140 0.000 1.161 77 A HN 0.019 nan 8.150 nan 0.000 0.459 78 V N 0.449 120.482 119.914 0.198 0.000 2.962 78 V HA 0.901 5.001 4.120 -0.034 0.000 0.313 78 V C -1.111 175.003 176.094 0.035 0.000 1.099 78 V CA -1.031 61.337 62.300 0.112 0.000 0.971 78 V CB 1.728 33.556 31.823 0.008 0.000 1.028 78 V HN 0.889 nan 8.190 nan 0.000 0.430 79 L N 3.767 124.943 121.223 -0.079 0.000 2.322 79 L HA 0.846 5.166 4.340 -0.034 0.000 0.281 79 L C -0.202 176.568 176.870 -0.168 0.000 1.014 79 L CA 0.030 54.705 54.840 -0.275 0.000 0.815 79 L CB 1.311 42.950 42.059 -0.700 0.000 1.247 79 L HN 1.045 nan 8.230 nan 0.000 0.421 80 K N 3.028 123.325 120.400 -0.171 0.000 2.499 80 K HA 0.908 5.208 4.320 -0.034 0.000 0.277 80 K C -0.081 176.439 176.600 -0.134 0.000 1.025 80 K CA -0.664 55.561 56.287 -0.104 0.000 0.900 80 K CB 0.996 33.462 32.500 -0.057 0.000 1.494 80 K HN 0.853 nan 8.250 nan 0.000 0.442 81 G N -0.383 108.364 108.800 -0.088 0.000 2.598 81 G HA2 0.100 4.040 3.960 -0.034 0.000 0.244 81 G HA3 0.100 4.040 3.960 -0.034 0.000 0.244 81 G C 0.574 175.410 174.900 -0.105 0.000 1.302 81 G CA 0.462 45.517 45.100 -0.076 0.000 0.903 81 G HN 1.669 nan 8.290 nan 0.000 0.575 82 G N -0.853 107.914 108.800 -0.055 0.000 2.583 82 G HA2 -0.056 3.883 3.960 -0.034 0.000 0.292 82 G HA3 -0.056 3.883 3.960 -0.034 0.000 0.292 82 G C -0.375 174.534 174.900 0.015 0.000 1.203 82 G CA 1.715 46.796 45.100 -0.032 0.000 0.987 82 G HN 1.574 nan 8.290 nan 0.000 0.554 83 P HA 0.240 nan 4.420 nan 0.000 0.249 83 P C 0.758 178.032 177.300 -0.043 0.000 1.229 83 P CA 0.412 63.510 63.100 -0.003 0.000 0.788 83 P CB 0.038 31.743 31.700 0.010 0.000 1.072 84 L N 0.190 121.358 121.223 -0.092 0.000 2.375 84 L HA 0.349 4.669 4.340 -0.034 0.000 0.271 84 L C 0.140 177.024 176.870 0.023 0.000 1.107 84 L CA -0.433 54.366 54.840 -0.068 0.000 0.806 84 L CB 0.438 42.384 42.059 -0.187 0.000 1.146 84 L HN -0.260 nan 8.230 nan 0.000 0.447 85 D N 1.066 121.522 120.400 0.093 0.000 2.193 85 D HA 0.590 5.210 4.640 -0.034 0.000 0.244 85 D C 0.320 176.679 176.300 0.098 0.000 1.064 85 D CA 0.685 54.728 54.000 0.071 0.000 0.845 85 D CB 1.642 42.470 40.800 0.047 0.000 1.148 85 D HN 0.771 nan 8.370 nan 0.000 0.464 86 G N 1.671 110.491 108.800 0.033 0.000 2.660 86 G HA2 -0.126 3.814 3.960 -0.034 0.000 0.215 86 G HA3 -0.126 3.814 3.960 -0.034 0.000 0.215 86 G C -0.604 174.312 174.900 0.027 0.000 1.345 86 G CA -0.754 44.333 45.100 -0.021 0.000 0.877 86 G HN 0.509 nan 8.290 nan 0.000 0.549 87 T N 0.689 115.189 114.554 -0.089 0.000 2.824 87 T HA 0.635 4.965 4.350 -0.034 0.000 0.282 87 T C -1.304 173.288 174.700 -0.181 0.000 0.993 87 T CA -0.114 61.948 62.100 -0.064 0.000 0.967 87 T CB 1.307 70.109 68.868 -0.111 0.000 0.960 87 T HN 0.538 nan 8.240 nan 0.000 0.441 88 Y N 1.746 121.941 120.300 -0.174 0.000 2.350 88 Y HA 0.491 5.020 4.550 -0.035 0.000 0.338 88 Y C 0.729 176.521 175.900 -0.180 0.000 0.961 88 Y CA -1.137 56.854 58.100 -0.181 0.000 1.100 88 Y CB 1.255 39.641 38.460 -0.123 0.000 1.179 88 Y HN 0.321 nan 8.280 nan 0.000 0.454 89 R N 2.611 122.937 120.500 -0.291 0.000 2.297 89 R HA 0.365 4.684 4.340 -0.034 0.000 0.308 89 R C -0.900 175.323 176.300 -0.128 0.000 1.029 89 R CA -1.168 54.743 56.100 -0.315 0.000 0.929 89 R CB 1.310 31.180 30.300 -0.715 0.000 1.046 89 R HN 0.550 nan 8.270 nan 0.000 0.461 90 L N 4.393 125.603 121.223 -0.021 0.000 2.477 90 L HA 0.046 4.365 4.340 -0.034 0.000 0.272 90 L C 0.653 177.476 176.870 -0.079 0.000 1.157 90 L CA 0.863 55.553 54.840 -0.249 0.000 0.889 90 L CB 0.383 42.145 42.059 -0.495 0.000 1.158 90 L HN 0.779 nan 8.230 nan 0.000 0.473 91 I N 2.602 123.191 120.570 0.033 0.000 3.445 91 I HA 0.153 4.302 4.170 -0.034 0.000 0.288 91 I C -0.267 175.958 176.117 0.180 0.000 1.198 91 I CA 0.067 61.480 61.300 0.189 0.000 1.417 91 I CB 0.295 38.447 38.000 0.255 0.000 1.205 91 I HN 0.890 nan 8.210 nan 0.000 0.448 92 Q N 0.324 120.199 119.800 0.125 0.000 2.633 92 Q HA 0.379 4.698 4.340 -0.034 0.000 0.289 92 Q C -1.192 174.918 176.000 0.185 0.000 0.940 92 Q CA -0.807 55.107 55.803 0.185 0.000 0.785 92 Q CB 1.255 30.040 28.738 0.079 0.000 1.467 92 Q HN 0.162 nan 8.270 nan 0.000 0.401 93 F N -1.130 118.927 119.950 0.179 0.000 2.593 93 F HA 0.943 5.453 4.527 -0.028 0.000 0.320 93 F C -0.606 175.208 175.800 0.023 0.000 1.060 93 F CA -0.621 57.385 58.000 0.010 0.000 0.940 93 F CB 1.904 40.864 39.000 -0.067 0.000 1.268 93 F HN 0.870 nan 8.300 nan 0.000 0.475 94 H N -0.851 118.292 119.070 0.121 0.000 2.948 94 H HA 0.601 5.140 4.556 -0.029 0.000 0.315 94 H C -2.312 172.881 175.328 -0.224 0.000 1.360 94 H CA -1.178 54.824 56.048 -0.077 0.000 1.125 94 H CB 1.569 31.288 29.762 -0.071 0.000 1.844 94 H HN 0.659 nan 8.280 nan 0.000 0.529 95 F N -0.122 119.851 119.950 0.038 0.000 2.611 95 F HA 0.490 4.993 4.527 -0.041 0.000 0.324 95 F C 0.192 176.037 175.800 0.075 0.000 1.061 95 F CA -0.685 57.401 58.000 0.142 0.000 0.954 95 F CB 1.840 41.072 39.000 0.385 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N 0.034 119.423 119.070 0.532 0.000 2.538 96 H HA 0.411 4.949 4.556 -0.029 0.000 0.353 96 H C -1.455 174.158 175.328 0.475 0.000 1.109 96 H CA -0.905 55.351 56.048 0.346 0.000 1.192 96 H CB 2.212 32.130 29.762 0.259 0.000 1.555 96 H HN 0.828 nan 8.280 nan 0.000 0.518 97 W N 1.168 122.656 121.300 0.313 0.000 3.025 97 W HA 0.652 5.282 4.660 -0.051 0.000 0.343 97 W C -0.885 175.787 176.519 0.256 0.000 1.246 97 W CA -1.347 56.111 57.345 0.190 0.000 1.178 97 W CB 0.493 30.001 29.460 0.080 0.000 1.463 97 W HN 0.705 nan 8.180 nan 0.000 0.578 98 G N -0.137 108.894 108.800 0.385 0.000 2.552 98 G HA2 0.416 4.355 3.960 -0.034 0.000 0.318 98 G HA3 0.416 4.355 3.960 -0.034 0.000 0.318 98 G C 0.335 175.433 174.900 0.331 0.000 1.240 98 G CA -0.391 44.901 45.100 0.320 0.000 1.002 98 G HN 0.973 nan 8.290 nan 0.000 0.493 99 S N -1.381 114.479 115.700 0.266 0.000 2.496 99 S HA 0.255 4.705 4.470 -0.034 0.000 0.224 99 S C 0.635 175.330 174.600 0.157 0.000 0.996 99 S CA 0.133 58.458 58.200 0.208 0.000 0.927 99 S CB -0.330 62.976 63.200 0.176 0.000 0.774 99 S HN 0.323 nan 8.310 nan 0.000 0.524 100 L N 0.611 121.917 121.223 0.140 0.000 2.393 100 L HA 0.496 4.816 4.340 -0.034 0.000 0.260 100 L C -0.232 176.677 176.870 0.065 0.000 1.002 100 L CA -0.888 54.005 54.840 0.089 0.000 0.818 100 L CB 1.707 43.811 42.059 0.075 0.000 1.369 100 L HN -0.197 nan 8.230 nan 0.000 0.412 101 D N 1.349 121.771 120.400 0.037 0.000 2.310 101 D HA -0.066 4.554 4.640 -0.034 0.000 0.212 101 D C 1.720 178.012 176.300 -0.014 0.000 0.965 101 D CA 1.170 55.181 54.000 0.017 0.000 0.879 101 D CB 0.161 40.965 40.800 0.007 0.000 0.921 101 D HN 0.806 nan 8.370 nan 0.000 0.510 102 G N -0.074 108.712 108.800 -0.024 0.000 3.026 102 G HA2 0.002 3.941 3.960 -0.034 0.000 0.208 102 G HA3 0.002 3.941 3.960 -0.034 0.000 0.208 102 G C 0.397 175.232 174.900 -0.108 0.000 1.169 102 G CA -0.056 45.004 45.100 -0.066 0.000 0.788 102 G HN 0.340 nan 8.290 nan 0.000 0.533 103 Q N -3.312 116.422 119.800 -0.110 0.000 2.534 103 Q HA 0.604 4.924 4.340 -0.034 0.000 0.290 103 Q C 0.115 175.935 176.000 -0.299 0.000 0.991 103 Q CA -0.526 55.110 55.803 -0.277 0.000 0.783 103 Q CB 1.512 30.138 28.738 -0.187 0.000 1.470 103 Q HN 0.392 nan 8.270 nan 0.000 0.406 104 G N 0.526 108.881 108.800 -0.741 0.000 3.211 104 G HA2 -0.182 3.758 3.960 -0.034 0.000 0.202 104 G HA3 -0.182 3.758 3.960 -0.034 0.000 0.202 104 G C 0.109 174.822 174.900 -0.311 0.000 1.035 104 G CA 0.069 44.887 45.100 -0.469 0.000 0.846 104 G HN 1.143 nan 8.290 nan 0.000 0.464 105 S N 0.443 116.014 115.700 -0.215 0.000 2.593 105 S HA 0.602 5.051 4.470 -0.034 0.000 0.269 105 S C 0.851 175.442 174.600 -0.016 0.000 1.334 105 S CA 0.667 58.903 58.200 0.061 0.000 1.015 105 S CB 2.030 65.425 63.200 0.325 0.000 0.912 105 S HN 0.382 nan 8.310 nan 0.000 0.541 106 E N 0.701 120.990 120.200 0.148 0.000 2.057 106 E HA 0.047 4.377 4.350 -0.034 0.000 0.191 106 E C -0.084 176.501 176.600 -0.025 0.000 0.959 106 E CA 0.332 56.777 56.400 0.074 0.000 0.828 106 E CB -0.291 29.406 29.700 -0.004 0.000 0.800 106 E HN 0.786 nan 8.360 nan 0.000 0.460 107 H N 0.877 120.040 119.070 0.155 0.000 2.852 107 H HA 0.076 4.611 4.556 -0.034 0.000 0.362 107 H C 0.197 175.671 175.328 0.244 0.000 1.122 107 H CA 0.686 56.840 56.048 0.176 0.000 1.419 107 H CB 0.662 30.557 29.762 0.222 0.000 1.401 107 H HN 0.080 nan 8.280 nan 0.000 0.609 108 T N -1.319 113.350 114.554 0.192 0.000 2.916 108 T HA 0.633 4.963 4.350 -0.034 0.000 0.292 108 T C -0.885 173.791 174.700 -0.040 0.000 1.064 108 T CA -1.037 61.077 62.100 0.025 0.000 1.011 108 T CB 1.277 70.115 68.868 -0.050 0.000 1.152 108 T HN 0.283 nan 8.240 nan 0.000 0.510 109 V N 2.296 122.132 119.914 -0.131 0.000 2.380 109 V HA 0.356 4.455 4.120 -0.034 0.000 0.286 109 V C -0.571 175.443 176.094 -0.134 0.000 1.015 109 V CA -0.707 61.490 62.300 -0.171 0.000 0.834 109 V CB 0.787 32.535 31.823 -0.125 0.000 1.009 109 V HN 1.117 nan 8.190 nan 0.000 0.428 110 D N 4.712 125.039 120.400 -0.123 0.000 2.708 110 D HA -0.184 4.436 4.640 -0.034 0.000 0.236 110 D C 1.054 177.321 176.300 -0.056 0.000 1.146 110 D CA 1.001 54.973 54.000 -0.047 0.000 0.662 110 D CB -0.433 40.375 40.800 0.014 0.000 1.059 110 D HN 0.841 nan 8.370 nan 0.000 0.428 111 K N -2.758 117.595 120.400 -0.079 0.000 3.547 111 K HA -0.258 4.042 4.320 -0.034 0.000 0.309 111 K C 0.571 177.101 176.600 -0.117 0.000 1.324 111 K CA 1.259 57.497 56.287 -0.081 0.000 0.988 111 K CB -1.425 31.040 32.500 -0.058 0.000 1.261 111 K HN 0.576 nan 8.250 nan 0.000 0.444 112 K N 2.514 122.820 120.400 -0.158 0.000 2.379 112 K HA 0.102 4.402 4.320 -0.034 0.000 0.284 112 K C -0.411 176.014 176.600 -0.293 0.000 1.044 112 K CA 0.212 56.347 56.287 -0.253 0.000 0.974 112 K CB 0.468 32.765 32.500 -0.339 0.000 0.962 112 K HN -0.002 nan 8.250 nan 0.000 0.474 113 K N 3.643 123.865 120.400 -0.296 0.000 2.183 113 K HA 0.173 4.473 4.320 -0.034 0.000 0.274 113 K C -0.833 175.566 176.600 -0.334 0.000 1.009 113 K CA -0.556 55.567 56.287 -0.273 0.000 0.888 113 K CB 0.856 33.179 32.500 -0.294 0.000 1.078 113 K HN 0.390 nan 8.250 nan 0.000 0.459 114 Y N 0.066 120.244 120.300 -0.204 0.000 2.392 114 Y HA 0.155 4.684 4.550 -0.035 0.000 0.323 114 Y C 1.459 177.313 175.900 -0.077 0.000 1.291 114 Y CA -0.156 57.874 58.100 -0.117 0.000 1.345 114 Y CB 1.013 39.441 38.460 -0.053 0.000 1.320 114 Y HN 0.732 nan 8.280 nan 0.000 0.518 115 A N 0.888 123.795 122.820 0.145 0.000 2.015 115 A HA 0.368 4.667 4.320 -0.034 0.000 0.219 115 A C 0.778 178.436 177.584 0.122 0.000 1.163 115 A CA 1.548 53.633 52.037 0.079 0.000 0.646 115 A CB -0.519 18.518 19.000 0.062 0.000 0.806 115 A HN 0.751 nan 8.150 nan 0.000 0.448 116 A N -1.732 121.204 122.820 0.193 0.000 2.564 116 A HA 0.664 4.964 4.320 -0.034 0.000 0.291 116 A C -1.058 176.707 177.584 0.302 0.000 1.102 116 A CA -0.209 51.979 52.037 0.252 0.000 0.660 116 A CB 0.704 19.821 19.000 0.194 0.000 1.283 116 A HN 0.222 nan 8.150 nan 0.000 0.430 117 E N -0.057 120.336 120.200 0.321 0.000 2.304 117 E HA 0.499 4.829 4.350 -0.034 0.000 0.277 117 E C -2.057 174.596 176.600 0.089 0.000 0.898 117 E CA -0.648 55.872 56.400 0.201 0.000 0.764 117 E CB 1.780 31.591 29.700 0.185 0.000 1.216 117 E HN 0.787 nan 8.360 nan 0.000 0.419 118 L N 4.574 125.780 121.223 -0.028 0.000 2.289 118 L HA 0.426 4.746 4.340 -0.034 0.000 0.285 118 L C -1.455 175.314 176.870 -0.167 0.000 1.049 118 L CA -0.046 54.597 54.840 -0.328 0.000 0.804 118 L CB 0.918 42.780 42.059 -0.329 0.000 1.195 118 L HN 0.625 nan 8.230 nan 0.000 0.428 119 H N 5.506 124.412 119.070 -0.273 0.000 2.646 119 H HA 0.462 4.997 4.556 -0.035 0.000 0.328 119 H C -1.051 174.156 175.328 -0.202 0.000 0.998 119 H CA -0.870 55.077 56.048 -0.168 0.000 1.225 119 H CB 1.344 31.000 29.762 -0.177 0.000 1.457 119 H HN 0.491 nan 8.280 nan 0.000 0.505 120 L N 4.663 125.922 121.223 0.060 0.000 2.255 120 L HA 0.254 4.574 4.340 -0.034 0.000 0.289 120 L C -0.418 176.414 176.870 -0.063 0.000 1.046 120 L CA -0.588 54.261 54.840 0.016 0.000 0.816 120 L CB 1.019 43.127 42.059 0.081 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.914 122.757 119.914 -0.119 0.000 2.407 121 V HA 0.381 4.481 4.120 -0.034 0.000 0.278 121 V C -0.469 175.544 176.094 -0.134 0.000 1.037 121 V CA -0.631 61.663 62.300 -0.010 0.000 0.900 121 V CB 0.919 32.843 31.823 0.167 0.000 0.983 121 V HN 0.643 nan 8.190 nan 0.000 0.459 122 H N 3.489 122.656 119.070 0.161 0.000 2.690 122 H HA 0.639 5.176 4.556 -0.031 0.000 0.368 122 H C -0.737 174.817 175.328 0.378 0.000 1.150 122 H CA -0.692 55.471 56.048 0.192 0.000 1.174 122 H CB 1.561 31.382 29.762 0.098 0.000 1.684 122 H HN 0.783 nan 8.280 nan 0.000 0.538 123 W N 1.252 122.786 121.300 0.390 0.000 2.761 123 W HA 0.441 5.080 4.660 -0.035 0.000 0.340 123 W C -0.750 175.807 176.519 0.064 0.000 1.072 123 W CA -0.913 56.603 57.345 0.285 0.000 1.215 123 W CB 1.009 30.641 29.460 0.286 0.000 1.420 123 W HN 0.449 nan 8.180 nan 0.000 0.519 124 N N 2.953 121.671 118.700 0.031 0.000 2.431 124 N HA 0.025 4.744 4.740 -0.034 0.000 0.265 124 N C 0.529 175.936 175.510 -0.172 0.000 1.184 124 N CA 0.469 53.170 53.050 -0.581 0.000 0.943 124 N CB 0.921 39.079 38.487 -0.549 0.000 1.080 124 N HN 0.532 nan 8.380 nan 0.000 0.477 128 Y N 1.656 122.004 120.300 0.079 0.000 2.457 128 Y HA 0.368 4.898 4.550 -0.034 0.000 0.263 128 Y C 1.787 177.734 175.900 0.078 0.000 1.164 128 Y CA 0.497 58.634 58.100 0.061 0.000 1.274 128 Y CB 1.070 39.546 38.460 0.027 0.000 1.097 128 Y HN 0.462 nan 8.280 nan 0.000 0.523 129 G N 0.686 109.660 108.800 0.290 0.000 2.550 129 G HA2 -0.349 3.591 3.960 -0.034 0.000 0.233 129 G HA3 -0.349 3.591 3.960 -0.034 0.000 0.233 129 G C -0.040 174.881 174.900 0.035 0.000 1.170 129 G CA 0.698 45.926 45.100 0.213 0.000 0.693 129 G HN 0.523 nan 8.290 nan 0.000 0.512 130 D N -2.027 118.216 120.400 -0.262 0.000 2.615 130 D HA 0.576 5.196 4.640 -0.034 0.000 0.267 130 D C 0.547 176.349 176.300 -0.830 0.000 1.236 130 D CA -0.327 53.239 54.000 -0.724 0.000 0.839 130 D CB 0.049 40.661 40.800 -0.314 0.000 1.380 130 D HN 0.252 nan 8.370 nan 0.000 0.433 131 F N 0.974 120.243 119.950 -1.135 0.000 2.134 131 F HA 0.106 4.615 4.527 -0.030 0.000 0.299 131 F C 2.122 177.732 175.800 -0.317 0.000 1.097 131 F CA 2.318 59.866 58.000 -0.754 0.000 1.264 131 F CB -0.365 38.274 39.000 -0.602 0.000 1.001 131 F HN 0.519 nan 8.300 nan 0.000 0.479 132 G N -0.077 108.610 108.800 -0.189 0.000 2.422 132 G HA2 -0.218 3.721 3.960 -0.034 0.000 0.218 132 G HA3 -0.218 3.721 3.960 -0.034 0.000 0.218 132 G C 1.623 176.392 174.900 -0.217 0.000 1.140 132 G CA 0.644 45.645 45.100 -0.164 0.000 0.775 132 G HN 0.176 nan 8.290 nan 0.000 0.545 133 K N 0.993 121.273 120.400 -0.201 0.000 2.116 133 K HA 0.262 4.561 4.320 -0.034 0.000 0.203 133 K C 2.752 179.203 176.600 -0.248 0.000 1.052 133 K CA 0.961 57.146 56.287 -0.170 0.000 0.952 133 K CB -0.829 31.623 32.500 -0.079 0.000 0.729 133 K HN 0.207 nan 8.250 nan 0.000 0.446 134 A N 0.959 123.639 122.820 -0.234 0.000 1.933 134 A HA -0.130 4.169 4.320 -0.034 0.000 0.218 134 A C 2.155 179.546 177.584 -0.322 0.000 1.175 134 A CA 1.926 53.843 52.037 -0.199 0.000 0.628 134 A CB -0.906 18.116 19.000 0.037 0.000 0.814 134 A HN 0.153 nan 8.150 nan 0.000 0.444 135 V N -2.478 117.175 119.914 -0.436 0.000 3.078 135 V HA -0.165 3.934 4.120 -0.034 0.000 0.265 135 V C 1.515 177.463 176.094 -0.244 0.000 1.122 135 V CA 1.925 64.003 62.300 -0.369 0.000 1.141 135 V CB -1.049 30.504 31.823 -0.450 0.000 0.735 135 V HN 0.634 nan 8.190 nan 0.000 0.498 136 Q N 0.188 119.835 119.800 -0.255 0.000 2.365 136 Q HA 0.197 4.517 4.340 -0.034 0.000 0.203 136 Q C -0.125 175.735 176.000 -0.233 0.000 0.929 136 Q CA 0.109 55.790 55.803 -0.203 0.000 0.948 136 Q CB 0.256 28.887 28.738 -0.179 0.000 1.043 136 Q HN 0.662 nan 8.270 nan 0.000 0.505 137 Q N -0.429 119.190 119.800 -0.301 0.000 2.365 137 Q HA 0.242 4.562 4.340 -0.034 0.000 0.269 137 Q C -2.095 173.816 176.000 -0.148 0.000 1.061 137 Q CA -2.389 53.219 55.803 -0.323 0.000 0.816 137 Q CB 1.282 29.575 28.738 -0.741 0.000 1.325 137 Q HN -0.139 nan 8.270 nan 0.000 0.446 138 P HA -0.126 nan 4.420 nan 0.000 0.220 138 P C 0.213 177.537 177.300 0.039 0.000 1.148 138 P CA 1.310 64.408 63.100 -0.004 0.000 0.803 138 P CB 0.316 32.027 31.700 0.018 0.000 0.782 139 D N -1.710 118.745 120.400 0.092 0.000 2.643 139 D HA 0.140 4.759 4.640 -0.034 0.000 0.244 139 D C 1.480 177.965 176.300 0.308 0.000 1.257 139 D CA -0.413 53.703 54.000 0.194 0.000 0.831 139 D CB -0.908 40.026 40.800 0.223 0.000 1.043 139 D HN 0.028 nan 8.370 nan 0.000 0.488 140 G N 0.103 109.008 108.800 0.176 0.000 2.430 140 G HA2 0.140 4.080 3.960 -0.034 0.000 0.216 140 G HA3 0.140 4.080 3.960 -0.034 0.000 0.216 140 G C 0.636 175.718 174.900 0.303 0.000 1.146 140 G CA 0.172 45.393 45.100 0.202 0.000 0.793 140 G HN 0.290 nan 8.290 nan 0.000 0.537 141 L N -0.061 121.311 121.223 0.250 0.000 2.341 141 L HA 0.747 5.066 4.340 -0.034 0.000 0.267 141 L C -0.625 176.301 176.870 0.094 0.000 1.009 141 L CA -1.139 53.852 54.840 0.252 0.000 0.819 141 L CB 2.427 44.535 42.059 0.081 0.000 1.323 141 L HN 0.040 nan 8.230 nan 0.000 0.425 142 A N 2.013 124.818 122.820 -0.024 0.000 2.335 142 A HA 0.738 5.037 4.320 -0.034 0.000 0.304 142 A C -1.072 176.379 177.584 -0.222 0.000 1.118 142 A CA -0.444 51.368 52.037 -0.376 0.000 0.757 142 A CB 1.525 20.023 19.000 -0.835 0.000 1.188 142 A HN 0.343 nan 8.150 nan 0.000 0.460 143 V N 3.432 123.066 119.914 -0.467 0.000 2.384 143 V HA 0.359 4.459 4.120 -0.034 0.000 0.287 143 V C -0.502 175.421 176.094 -0.284 0.000 1.020 143 V CA -0.532 61.494 62.300 -0.457 0.000 0.850 143 V CB 1.327 32.505 31.823 -1.075 0.000 0.987 143 V HN 0.807 nan 8.190 nan 0.000 0.436 144 L N 5.283 126.487 121.223 -0.031 0.000 2.260 144 L HA 0.768 5.088 4.340 -0.034 0.000 0.289 144 L C 0.593 177.533 176.870 0.117 0.000 1.057 144 L CA 0.427 55.277 54.840 0.017 0.000 0.811 144 L CB 0.682 42.771 42.059 0.050 0.000 1.184 144 L HN 0.711 nan 8.230 nan 0.000 0.429 145 G N 6.412 115.311 108.800 0.164 0.000 2.372 145 G HA2 0.649 4.588 3.960 -0.034 0.000 0.323 145 G HA3 0.649 4.588 3.960 -0.034 0.000 0.323 145 G C -0.962 173.897 174.900 -0.068 0.000 1.152 145 G CA -0.449 44.776 45.100 0.210 0.000 0.906 145 G HN 0.589 nan 8.290 nan 0.000 0.460 146 I N 1.695 122.195 120.570 -0.116 0.000 2.478 146 I HA 0.297 4.447 4.170 -0.034 0.000 0.287 146 I C -0.822 175.181 176.117 -0.191 0.000 1.042 146 I CA -0.655 60.544 61.300 -0.168 0.000 1.067 146 I CB 2.033 40.000 38.000 -0.054 0.000 1.233 146 I HN 0.243 nan 8.210 nan 0.000 0.431 147 F N 5.858 125.759 119.950 -0.082 0.000 2.418 147 F HA 0.374 4.881 4.527 -0.035 0.000 0.341 147 F C 0.000 175.718 175.800 -0.138 0.000 1.120 147 F CA -0.318 57.545 58.000 -0.228 0.000 1.232 147 F CB 0.558 39.059 39.000 -0.831 0.000 1.175 147 F HN 0.155 nan 8.300 nan 0.000 0.569 148 L N 3.077 124.408 121.223 0.181 0.000 2.341 148 L HA 0.449 4.768 4.340 -0.034 0.000 0.278 148 L C -0.315 176.682 176.870 0.212 0.000 1.005 148 L CA -0.778 54.152 54.840 0.151 0.000 0.818 148 L CB 1.718 43.847 42.059 0.118 0.000 1.259 148 L HN 0.589 nan 8.230 nan 0.000 0.418 149 K N 1.749 122.260 120.400 0.185 0.000 2.281 149 K HA 0.805 5.105 4.320 -0.034 0.000 0.242 149 K C -1.167 175.481 176.600 0.081 0.000 0.971 149 K CA -0.919 55.477 56.287 0.181 0.000 0.834 149 K CB 2.013 34.644 32.500 0.218 0.000 1.181 149 K HN 0.166 nan 8.250 nan 0.000 0.435 150 V N 1.818 121.762 119.914 0.049 0.000 2.432 150 V HA 0.468 4.567 4.120 -0.034 0.000 0.271 150 V C 0.507 176.613 176.094 0.020 0.000 1.046 150 V CA 0.609 62.920 62.300 0.018 0.000 0.945 150 V CB 0.290 32.115 31.823 0.004 0.000 0.992 150 V HN 1.101 nan 8.190 nan 0.000 0.471 151 G N 3.711 112.521 108.800 0.017 0.000 3.218 151 G HA2 0.288 4.228 3.960 -0.034 0.000 0.143 151 G HA3 0.288 4.228 3.960 -0.034 0.000 0.143 151 G C -0.068 174.841 174.900 0.014 0.000 1.220 151 G CA 0.294 45.405 45.100 0.017 0.000 1.382 151 G HN 0.792 nan 8.290 nan 0.000 0.682 152 S N 0.573 116.284 115.700 0.018 0.000 2.593 152 S HA 0.646 5.096 4.470 -0.034 0.000 0.269 152 S C 0.627 175.238 174.600 0.019 0.000 1.334 152 S CA 0.435 58.646 58.200 0.017 0.000 1.015 152 S CB 1.261 64.472 63.200 0.018 0.000 0.912 152 S HN 1.776 nan 8.310 nan 0.000 0.541 153 A N 1.167 123.998 122.820 0.019 0.000 2.466 153 A HA 0.386 4.686 4.320 -0.034 0.000 0.238 153 A C 0.341 177.945 177.584 0.035 0.000 1.074 153 A CA -0.272 51.780 52.037 0.024 0.000 0.774 153 A CB -0.165 18.851 19.000 0.026 0.000 1.015 153 A HN 0.791 nan 8.150 nan 0.000 0.498 154 K N 2.658 123.085 120.400 0.046 0.000 2.299 154 K HA 0.430 4.730 4.320 -0.034 0.000 0.268 154 K C -2.259 174.391 176.600 0.083 0.000 1.075 154 K CA -2.115 54.211 56.287 0.066 0.000 0.936 154 K CB 0.925 33.475 32.500 0.083 0.000 1.228 154 K HN 0.296 nan 8.250 nan 0.000 0.454 155 P HA -0.122 nan 4.420 nan 0.000 0.216 155 P C 0.883 178.249 177.300 0.110 0.000 1.150 155 P CA 1.143 64.288 63.100 0.075 0.000 0.843 155 P CB 0.276 32.007 31.700 0.051 0.000 0.787 156 G N -0.849 108.021 108.800 0.116 0.000 2.625 156 G HA2 -0.178 3.762 3.960 -0.034 0.000 0.214 156 G HA3 -0.178 3.762 3.960 -0.034 0.000 0.214 156 G C 1.264 176.358 174.900 0.324 0.000 1.132 156 G CA 0.155 45.348 45.100 0.155 0.000 0.782 156 G HN 0.235 nan 8.290 nan 0.000 0.538 157 L N -0.385 121.011 121.223 0.289 0.000 2.477 157 L HA 0.305 4.624 4.340 -0.034 0.000 0.220 157 L C 2.463 179.499 176.870 0.276 0.000 1.106 157 L CA 0.969 56.011 54.840 0.336 0.000 0.851 157 L CB 0.108 42.310 42.059 0.239 0.000 0.994 157 L HN 0.180 nan 8.230 nan 0.000 0.462 158 Q N 0.106 120.034 119.800 0.213 0.000 2.124 158 Q HA -0.189 4.131 4.340 -0.034 0.000 0.202 158 Q C 2.079 178.180 176.000 0.168 0.000 0.977 158 Q CA 1.699 57.591 55.803 0.148 0.000 0.850 158 Q CB -0.063 28.739 28.738 0.107 0.000 0.901 158 Q HN 0.404 nan 8.270 nan 0.000 0.429 159 K N -0.839 119.719 120.400 0.263 0.000 2.147 159 K HA -0.097 4.202 4.320 -0.034 0.000 0.205 159 K C 1.908 178.698 176.600 0.316 0.000 1.049 159 K CA 1.296 57.755 56.287 0.288 0.000 0.936 159 K CB -0.035 32.691 32.500 0.378 0.000 0.722 159 K HN 0.111 nan 8.250 nan 0.000 0.446 160 V N 0.899 120.969 119.914 0.261 0.000 2.261 160 V HA -0.227 3.873 4.120 -0.034 0.000 0.246 160 V C 2.323 178.276 176.094 -0.235 0.000 1.047 160 V CA 1.469 63.734 62.300 -0.058 0.000 1.015 160 V CB -0.392 31.428 31.823 -0.004 0.000 0.642 160 V HN 0.052 nan 8.190 nan 0.000 0.446 161 V N 0.273 120.122 119.914 -0.109 0.000 2.324 161 V HA -0.307 3.793 4.120 -0.034 0.000 0.250 161 V C 2.192 178.186 176.094 -0.166 0.000 1.060 161 V CA 2.342 64.544 62.300 -0.163 0.000 1.042 161 V CB -0.674 31.142 31.823 -0.012 0.000 0.650 161 V HN 0.574 nan 8.190 nan 0.000 0.450 162 D N -0.962 119.396 120.400 -0.070 0.000 2.347 162 D HA -0.049 4.571 4.640 -0.034 0.000 0.215 162 D C 1.805 178.057 176.300 -0.079 0.000 0.976 162 D CA 0.738 54.708 54.000 -0.051 0.000 0.884 162 D CB 0.430 41.236 40.800 0.009 0.000 0.915 162 D HN 0.363 nan 8.370 nan 0.000 0.526 163 V N 0.449 120.287 119.914 -0.127 0.000 3.506 163 V HA 0.029 4.128 4.120 -0.034 0.000 0.263 163 V C 2.050 177.977 176.094 -0.279 0.000 1.203 163 V CA 0.294 62.499 62.300 -0.159 0.000 1.133 163 V CB -0.043 31.704 31.823 -0.127 0.000 0.802 163 V HN 0.125 nan 8.190 nan 0.000 0.459 164 L N -0.345 120.656 121.223 -0.370 0.000 2.131 164 L HA -0.145 4.175 4.340 -0.034 0.000 0.210 164 L C 2.160 178.867 176.870 -0.271 0.000 1.092 164 L CA 1.609 56.186 54.840 -0.439 0.000 0.759 164 L CB -0.634 41.096 42.059 -0.548 0.000 0.903 164 L HN 0.319 nan 8.230 nan 0.000 0.435 165 D N -0.308 119.978 120.400 -0.190 0.000 2.221 165 D HA -0.150 4.469 4.640 -0.034 0.000 0.204 165 D C 2.297 178.531 176.300 -0.111 0.000 0.982 165 D CA 1.465 55.389 54.000 -0.127 0.000 0.857 165 D CB 0.080 40.825 40.800 -0.092 0.000 0.934 165 D HN 0.333 nan 8.370 nan 0.000 0.475 166 S N -0.266 115.360 115.700 -0.124 0.000 2.528 166 S HA -0.025 4.425 4.470 -0.034 0.000 0.219 166 S C 1.329 175.863 174.600 -0.109 0.000 0.985 166 S CA -0.170 57.971 58.200 -0.099 0.000 0.914 166 S CB -0.381 62.768 63.200 -0.084 0.000 0.776 166 S HN 0.418 nan 8.310 nan 0.000 0.526 167 I N -2.059 118.423 120.570 -0.148 0.000 3.176 167 I HA 0.515 4.664 4.170 -0.034 0.000 0.339 167 I C 1.015 177.064 176.117 -0.113 0.000 1.505 167 I CA -0.756 60.464 61.300 -0.135 0.000 0.969 167 I CB 0.481 38.374 38.000 -0.179 0.000 1.636 167 I HN -0.045 nan 8.210 nan 0.000 0.523 168 K N 1.682 122.028 120.400 -0.091 0.000 2.097 168 K HA -0.048 4.252 4.320 -0.034 0.000 0.206 168 K C 0.722 177.299 176.600 -0.039 0.000 1.049 168 K CA 1.848 58.093 56.287 -0.071 0.000 0.933 168 K CB 0.094 32.560 32.500 -0.056 0.000 0.717 168 K HN 0.695 nan 8.250 nan 0.000 0.442 169 T N -1.489 113.047 114.554 -0.030 0.000 2.940 169 T HA 0.244 4.574 4.350 -0.034 0.000 0.288 169 T C -0.639 174.054 174.700 -0.011 0.000 1.033 169 T CA -1.099 60.994 62.100 -0.012 0.000 1.033 169 T CB 1.894 70.756 68.868 -0.010 0.000 1.079 169 T HN 0.083 nan 8.240 nan 0.000 0.496 170 K N 0.259 120.657 120.400 -0.004 0.000 2.511 170 K HA 0.293 4.593 4.320 -0.034 0.000 0.280 170 K C 1.417 178.002 176.600 -0.025 0.000 1.008 170 K CA 1.364 57.640 56.287 -0.019 0.000 1.050 170 K CB -0.672 31.806 32.500 -0.037 0.000 0.889 170 K HN 1.136 nan 8.250 nan 0.000 0.484 171 G N 3.162 111.947 108.800 -0.025 0.000 2.217 171 G HA2 -0.244 3.696 3.960 -0.034 0.000 0.246 171 G HA3 -0.244 3.696 3.960 -0.034 0.000 0.246 171 G C -0.284 174.601 174.900 -0.024 0.000 0.990 171 G CA 0.009 45.095 45.100 -0.024 0.000 0.627 171 G HN 0.591 nan 8.290 nan 0.000 0.522 172 K N 1.380 121.763 120.400 -0.029 0.000 2.249 172 K HA 0.531 4.830 4.320 -0.034 0.000 0.280 172 K C 0.397 176.969 176.600 -0.047 0.000 1.033 172 K CA 0.585 56.849 56.287 -0.038 0.000 0.946 172 K CB 1.398 33.871 32.500 -0.046 0.000 1.005 172 K HN 0.565 nan 8.250 nan 0.000 0.469 173 S N 0.209 115.880 115.700 -0.049 0.000 2.632 173 S HA 0.848 5.298 4.470 -0.034 0.000 0.289 173 S C -1.107 173.457 174.600 -0.060 0.000 1.115 173 S CA -0.988 57.176 58.200 -0.059 0.000 0.889 173 S CB 2.181 65.354 63.200 -0.045 0.000 1.116 173 S HN 0.657 nan 8.310 nan 0.000 0.486 174 A N 0.868 123.648 122.820 -0.066 0.000 2.549 174 A HA 0.685 4.984 4.320 -0.034 0.000 0.297 174 A C -1.382 176.204 177.584 0.002 0.000 1.061 174 A CA -0.853 51.161 52.037 -0.038 0.000 0.690 174 A CB 0.871 19.840 19.000 -0.052 0.000 1.287 174 A HN 0.786 nan 8.150 nan 0.000 0.402 175 D N 0.213 120.626 120.400 0.023 0.000 2.472 175 D HA 0.309 4.929 4.640 -0.034 0.000 0.237 175 D C -0.998 175.389 176.300 0.144 0.000 1.141 175 D CA 1.342 55.370 54.000 0.046 0.000 0.875 175 D CB 0.448 41.259 40.800 0.018 0.000 1.192 175 D HN 0.354 nan 8.370 nan 0.000 0.450 176 F N 1.324 121.217 119.950 -0.095 0.000 2.824 176 F HA 0.072 4.585 4.527 -0.022 0.000 0.368 176 F C -0.196 175.553 175.800 -0.085 0.000 1.398 176 F CA -0.474 57.464 58.000 -0.103 0.000 1.142 176 F CB 0.350 39.251 39.000 -0.165 0.000 1.997 176 F HN 0.118 nan 8.300 nan 0.000 0.598 177 T N -1.676 112.773 114.554 -0.175 0.000 2.902 177 T HA 0.348 4.678 4.350 -0.034 0.000 0.280 177 T C 0.466 175.057 174.700 -0.182 0.000 0.992 177 T CA -0.205 61.809 62.100 -0.143 0.000 1.015 177 T CB 1.224 70.046 68.868 -0.075 0.000 1.044 177 T HN 0.461 nan 8.240 nan 0.000 0.520 178 N N -1.340 117.306 118.700 -0.091 0.000 2.725 178 N HA -0.184 4.536 4.740 -0.034 0.000 0.249 178 N C -1.006 174.473 175.510 -0.052 0.000 1.103 178 N CA 0.438 53.453 53.050 -0.058 0.000 0.707 178 N CB -1.788 36.660 38.487 -0.064 0.000 1.043 178 N HN 0.639 nan 8.380 nan 0.000 0.553 179 F N 1.488 121.331 119.950 -0.178 0.000 2.410 179 F HA 0.325 4.836 4.527 -0.026 0.000 0.348 179 F C 0.306 176.191 175.800 0.142 0.000 1.106 179 F CA -0.980 56.977 58.000 -0.072 0.000 1.163 179 F CB 0.783 39.736 39.000 -0.077 0.000 1.129 179 F HN -0.038 nan 8.300 nan 0.000 0.516 180 D N 8.504 128.458 120.400 -0.743 0.000 2.428 180 D HA 0.263 4.882 4.640 -0.034 0.000 0.221 180 D C -1.773 174.245 176.300 -0.471 0.000 1.123 180 D CA -2.429 51.325 54.000 -0.409 0.000 0.869 180 D CB 1.474 42.112 40.800 -0.271 0.000 1.032 180 D HN 0.289 nan 8.370 nan 0.000 0.506 181 P HA -0.046 nan 4.420 nan 0.000 0.230 181 P C 1.055 178.412 177.300 0.094 0.000 1.158 181 P CA 0.301 63.463 63.100 0.104 0.000 0.769 181 P CB 0.441 32.175 31.700 0.057 0.000 0.807 182 R N -0.074 120.490 120.500 0.106 0.000 2.193 182 R HA -0.027 4.293 4.340 -0.034 0.000 0.229 182 R C 2.388 178.705 176.300 0.029 0.000 1.110 182 R CA 1.313 57.474 56.100 0.102 0.000 0.988 182 R CB -0.997 29.344 30.300 0.070 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.154 108.941 108.800 -0.022 0.000 2.848 183 G HA2 -0.069 3.871 3.960 -0.034 0.000 0.208 183 G HA3 -0.069 3.871 3.960 -0.034 0.000 0.208 183 G C 1.075 176.012 174.900 0.062 0.000 1.152 183 G CA 0.055 45.154 45.100 -0.000 0.000 0.789 183 G HN 0.178 nan 8.290 nan 0.000 0.531 184 L N -0.085 121.181 121.223 0.072 0.000 2.640 184 L HA 0.389 4.709 4.340 -0.034 0.000 0.230 184 L C 0.478 177.376 176.870 0.046 0.000 1.123 184 L CA -0.184 54.706 54.840 0.082 0.000 0.900 184 L CB 0.143 42.227 42.059 0.042 0.000 1.146 184 L HN 0.058 nan 8.230 nan 0.000 0.484 185 L N 1.558 122.802 121.223 0.034 0.000 2.375 185 L HA 0.365 4.684 4.340 -0.034 0.000 0.271 185 L C -1.812 175.061 176.870 0.006 0.000 1.107 185 L CA -1.791 53.057 54.840 0.012 0.000 0.806 185 L CB 0.616 42.673 42.059 -0.004 0.000 1.146 185 L HN -0.143 nan 8.230 nan 0.000 0.447 186 P HA 0.060 nan 4.420 nan 0.000 0.279 186 P C 0.178 177.464 177.300 -0.023 0.000 1.282 186 P CA -0.437 62.657 63.100 -0.009 0.000 0.788 186 P CB 0.974 32.665 31.700 -0.014 0.000 1.139 187 E N -0.185 119.999 120.200 -0.027 0.000 2.047 187 E HA -0.085 4.245 4.350 -0.034 0.000 0.191 187 E C 0.557 177.128 176.600 -0.048 0.000 0.987 187 E CA 0.723 57.103 56.400 -0.034 0.000 0.799 187 E CB -0.111 29.570 29.700 -0.032 0.000 0.752 187 E HN 0.361 nan 8.360 nan 0.000 0.449 188 S N -0.481 115.180 115.700 -0.064 0.000 2.554 188 S HA 0.257 4.706 4.470 -0.034 0.000 0.278 188 S C 0.481 175.034 174.600 -0.077 0.000 1.242 188 S CA -0.616 57.534 58.200 -0.084 0.000 1.051 188 S CB 0.978 64.100 63.200 -0.129 0.000 0.986 188 S HN 0.308 nan 8.310 nan 0.000 0.502 189 L N 2.730 123.918 121.223 -0.059 0.000 2.741 189 L HA 0.291 4.610 4.340 -0.034 0.000 0.237 189 L C -0.180 176.716 176.870 0.044 0.000 1.178 189 L CA -0.301 54.529 54.840 -0.017 0.000 0.973 189 L CB -0.061 41.989 42.059 -0.014 0.000 1.255 189 L HN 0.530 nan 8.230 nan 0.000 0.498 190 D N 1.454 121.809 120.400 -0.075 0.000 2.488 190 D HA 0.130 4.750 4.640 -0.034 0.000 0.238 190 D C -0.414 175.800 176.300 -0.144 0.000 1.138 190 D CA 0.880 54.772 54.000 -0.181 0.000 0.873 190 D CB 0.490 40.973 40.800 -0.529 0.000 1.183 190 D HN 0.149 nan 8.370 nan 0.000 0.458 191 Y N -1.046 119.203 120.300 -0.085 0.000 2.625 191 Y HA 0.622 5.152 4.550 -0.033 0.000 0.338 191 Y C -1.374 174.508 175.900 -0.031 0.000 1.123 191 Y CA -1.495 56.550 58.100 -0.092 0.000 1.046 191 Y CB 1.004 39.460 38.460 -0.008 0.000 1.299 191 Y HN 0.224 nan 8.280 nan 0.000 0.464 192 W N 0.880 122.429 121.300 0.416 0.000 2.570 192 W HA 0.632 5.271 4.660 -0.035 0.000 0.337 192 W C -0.661 176.106 176.519 0.414 0.000 1.067 192 W CA -0.743 56.794 57.345 0.319 0.000 1.229 192 W CB 2.247 31.861 29.460 0.256 0.000 1.355 192 W HN 0.718 nan 8.180 nan 0.000 0.555 193 T N 2.194 117.097 114.554 0.583 0.000 2.916 193 T HA 0.664 4.994 4.350 -0.034 0.000 0.305 193 T C -1.678 173.284 174.700 0.437 0.000 1.119 193 T CA -0.226 62.140 62.100 0.443 0.000 1.008 193 T CB 1.443 70.524 68.868 0.356 0.000 1.129 193 T HN 0.335 nan 8.240 nan 0.000 0.480 194 Y N 1.699 122.137 120.300 0.230 0.000 2.677 194 Y HA 0.773 5.302 4.550 -0.035 0.000 0.334 194 Y C -3.283 172.751 175.900 0.223 0.000 1.196 194 Y CA -2.521 55.693 58.100 0.189 0.000 1.059 194 Y CB 0.578 39.132 38.460 0.157 0.000 1.315 194 Y HN 0.403 nan 8.280 nan 0.000 0.455 195 P HA 0.546 nan 4.420 nan 0.000 0.292 195 P C -0.481 176.899 177.300 0.133 0.000 1.287 195 P CA 0.355 63.484 63.100 0.049 0.000 0.800 195 P CB 1.981 33.747 31.700 0.110 0.000 0.945 196 G N 1.669 110.555 108.800 0.144 0.000 2.827 196 G HA2 0.604 4.544 3.960 -0.034 0.000 0.202 196 G HA3 0.604 4.544 3.960 -0.034 0.000 0.202 196 G C -1.051 174.028 174.900 0.299 0.000 1.185 196 G CA -0.300 44.995 45.100 0.326 0.000 0.920 196 G HN 0.660 nan 8.290 nan 0.000 0.550 197 S N -1.210 114.753 115.700 0.438 0.000 2.661 197 S HA 0.727 5.177 4.470 -0.034 0.000 0.285 197 S C -0.409 174.424 174.600 0.389 0.000 1.138 197 S CA -0.737 57.639 58.200 0.293 0.000 0.855 197 S CB 1.238 64.555 63.200 0.196 0.000 1.136 197 S HN 0.658 nan 8.310 nan 0.000 0.484 198 L N 1.588 122.938 121.223 0.210 0.000 2.506 198 L HA 0.208 4.528 4.340 -0.034 0.000 0.281 198 L C 1.790 178.794 176.870 0.222 0.000 1.228 198 L CA 0.208 55.176 54.840 0.213 0.000 0.850 198 L CB 0.414 42.521 42.059 0.080 0.000 1.110 198 L HN 1.095 nan 8.230 nan 0.000 0.496 199 T N -3.506 111.219 114.554 0.284 0.000 3.086 199 T HA 0.090 4.420 4.350 -0.034 0.000 0.250 199 T C 0.505 175.321 174.700 0.192 0.000 1.074 199 T CA 0.093 62.343 62.100 0.250 0.000 0.988 199 T CB -0.216 68.811 68.868 0.265 0.000 0.988 199 T HN 0.721 nan 8.240 nan 0.000 0.530 200 T N -0.595 113.931 114.554 -0.047 0.000 2.908 200 T HA 0.633 4.962 4.350 -0.034 0.000 0.290 200 T C -3.343 170.810 174.700 -0.912 0.000 1.034 200 T CA -2.523 59.224 62.100 -0.589 0.000 1.010 200 T CB 1.552 70.189 68.868 -0.386 0.000 1.068 200 T HN -0.230 nan 8.240 nan 0.000 0.481 201 P HA 0.094 nan 4.420 nan 0.000 0.263 201 P C -1.686 175.017 177.300 -0.995 0.000 1.175 201 P CA -0.802 61.225 63.100 -1.788 0.000 0.761 201 P CB 0.078 30.001 31.700 -2.963 0.000 0.794 202 P HA 0.134 nan 4.420 nan 0.000 0.257 202 P C 0.153 177.255 177.300 -0.330 0.000 1.281 202 P CA 0.121 62.884 63.100 -0.562 0.000 0.826 202 P CB 0.062 31.685 31.700 -0.129 0.000 1.237 203 L N -2.614 118.424 121.223 -0.308 0.000 4.040 203 L HA -0.201 4.118 4.340 -0.034 0.000 0.410 203 L C 0.244 177.100 176.870 -0.023 0.000 1.187 203 L CA 0.065 54.828 54.840 -0.128 0.000 0.956 203 L CB -2.267 39.734 42.059 -0.096 0.000 2.022 203 L HN 0.080 nan 8.230 nan 0.000 0.897 204 L N 0.707 121.912 121.223 -0.031 0.000 2.456 204 L HA 0.062 4.381 4.340 -0.034 0.000 0.272 204 L C 1.208 178.090 176.870 0.021 0.000 1.189 204 L CA 0.344 55.179 54.840 -0.009 0.000 0.846 204 L CB 0.293 42.327 42.059 -0.043 0.000 1.111 204 L HN 0.133 nan 8.230 nan 0.000 0.475 205 E N 2.275 122.491 120.200 0.027 0.000 2.028 205 E HA 0.090 4.420 4.350 -0.034 0.000 0.275 205 E C 0.124 176.738 176.600 0.023 0.000 1.171 205 E CA -0.238 56.192 56.400 0.051 0.000 1.186 205 E CB 0.130 29.867 29.700 0.060 0.000 1.256 205 E HN 0.720 nan 8.360 nan 0.000 0.474 206 C N -1.195 118.110 119.300 0.007 0.000 3.512 206 C HA 0.404 4.843 4.460 -0.034 0.000 0.276 206 C C 0.359 175.332 174.990 -0.028 0.000 1.592 206 C CA -0.618 58.384 59.018 -0.026 0.000 1.803 206 C CB -0.881 26.814 27.740 -0.076 0.000 2.996 206 C HN 0.158 nan 8.230 nan 0.000 0.590 207 V N 2.143 122.029 119.914 -0.048 0.000 2.459 207 V HA 0.456 4.556 4.120 -0.034 0.000 0.295 207 V C 0.078 176.043 176.094 -0.214 0.000 1.029 207 V CA 0.297 62.478 62.300 -0.200 0.000 0.874 207 V CB 1.775 33.351 31.823 -0.411 0.000 0.985 207 V HN 0.424 nan 8.190 nan 0.000 0.438 208 T N 4.616 119.015 114.554 -0.257 0.000 2.727 208 T HA 0.264 4.594 4.350 -0.034 0.000 0.298 208 T C -0.449 174.013 174.700 -0.397 0.000 0.942 208 T CA 0.001 61.949 62.100 -0.254 0.000 0.997 208 T CB -0.013 68.721 68.868 -0.223 0.000 0.917 208 T HN 0.559 nan 8.240 nan 0.000 0.487 209 W N 3.551 124.637 121.300 -0.357 0.000 2.272 209 W HA 0.535 5.172 4.660 -0.038 0.000 0.318 209 W C 0.070 176.460 176.519 -0.215 0.000 1.255 209 W CA -0.755 56.385 57.345 -0.342 0.000 1.200 209 W CB 0.517 29.613 29.460 -0.606 0.000 1.170 209 W HN 0.462 nan 8.180 nan 0.000 0.549 210 I N 4.684 125.288 120.570 0.056 0.000 2.466 210 I HA 0.195 4.345 4.170 -0.034 0.000 0.279 210 I C -0.856 175.328 176.117 0.111 0.000 1.033 210 I CA -0.843 60.459 61.300 0.003 0.000 1.123 210 I CB 0.895 38.722 38.000 -0.288 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.890 126.948 119.914 0.240 0.000 2.347 211 V HA 0.372 4.472 4.120 -0.034 0.000 0.280 211 V C 0.383 176.629 176.094 0.254 0.000 1.021 211 V CA -0.593 61.814 62.300 0.178 0.000 0.847 211 V CB 1.644 33.541 31.823 0.123 0.000 0.990 211 V HN 0.498 nan 8.190 nan 0.000 0.444 212 L N 4.364 125.638 121.223 0.085 0.000 2.426 212 L HA 0.250 4.570 4.340 -0.034 0.000 0.271 212 L C 1.706 178.620 176.870 0.074 0.000 1.169 212 L CA 0.004 54.871 54.840 0.044 0.000 0.836 212 L CB 0.533 42.584 42.059 -0.012 0.000 1.112 212 L HN 0.715 nan 8.230 nan 0.000 0.465 213 K N 2.352 122.630 120.400 -0.205 0.000 2.097 213 K HA -0.093 4.206 4.320 -0.034 0.000 0.205 213 K C 0.664 177.256 176.600 -0.014 0.000 1.050 213 K CA 0.966 57.070 56.287 -0.304 0.000 0.938 213 K CB 0.233 32.201 32.500 -0.885 0.000 0.718 213 K HN 0.619 nan 8.250 nan 0.000 0.442 214 E N 2.426 122.584 120.200 -0.070 0.000 2.194 214 E HA 0.152 4.481 4.350 -0.034 0.000 0.284 214 E C -2.352 174.266 176.600 0.030 0.000 1.035 214 E CA -2.670 53.717 56.400 -0.023 0.000 0.836 214 E CB 0.992 30.653 29.700 -0.065 0.000 1.070 214 E HN 0.150 nan 8.360 nan 0.000 0.401 215 P HA 0.117 nan 4.420 nan 0.000 0.276 215 P C -0.161 177.164 177.300 0.042 0.000 1.252 215 P CA -0.226 62.892 63.100 0.030 0.000 0.802 215 P CB 0.740 32.440 31.700 0.001 0.000 1.035 216 I N -1.608 118.993 120.570 0.051 0.000 2.664 216 I HA 0.564 4.713 4.170 -0.034 0.000 0.308 216 I C 0.019 176.177 176.117 0.068 0.000 0.984 216 I CA -0.821 60.513 61.300 0.057 0.000 1.213 216 I CB 1.656 39.694 38.000 0.063 0.000 1.379 216 I HN 0.277 nan 8.210 nan 0.000 0.501 217 S N 4.379 120.113 115.700 0.057 0.000 2.501 217 S HA 0.805 5.255 4.470 -0.034 0.000 0.301 217 S C -0.327 174.295 174.600 0.037 0.000 1.096 217 S CA -0.559 57.672 58.200 0.052 0.000 1.063 217 S CB 1.677 64.904 63.200 0.046 0.000 1.042 217 S HN 0.988 nan 8.310 nan 0.000 0.494 218 V N -0.227 119.697 119.914 0.017 0.000 3.001 218 V HA 0.909 5.009 4.120 -0.034 0.000 0.314 218 V C 0.073 176.157 176.094 -0.016 0.000 1.099 218 V CA -0.731 61.563 62.300 -0.010 0.000 0.989 218 V CB 1.313 33.093 31.823 -0.071 0.000 1.040 218 V HN 1.188 nan 8.190 nan 0.000 0.434 219 S N 1.389 117.079 115.700 -0.016 0.000 2.652 219 S HA 0.317 4.767 4.470 -0.034 0.000 0.270 219 S C 1.387 175.972 174.600 -0.026 0.000 1.243 219 S CA 0.123 58.316 58.200 -0.011 0.000 0.999 219 S CB 1.177 64.376 63.200 -0.001 0.000 0.973 219 S HN 1.859 nan 8.310 nan 0.000 0.544 220 S N 0.902 116.594 115.700 -0.014 0.000 2.383 220 S HA -0.200 4.249 4.470 -0.034 0.000 0.229 220 S C 1.339 175.930 174.600 -0.015 0.000 1.030 220 S CA 1.417 59.609 58.200 -0.014 0.000 1.002 220 S CB -0.859 62.339 63.200 -0.003 0.000 0.829 220 S HN 0.801 nan 8.310 nan 0.000 0.467 221 E N 1.640 121.835 120.200 -0.009 0.000 2.106 221 E HA -0.071 4.259 4.350 -0.034 0.000 0.192 221 E C 2.424 179.020 176.600 -0.006 0.000 0.984 221 E CA 1.318 57.715 56.400 -0.005 0.000 0.806 221 E CB -0.346 29.354 29.700 0.000 0.000 0.750 221 E HN 0.686 nan 8.360 nan 0.000 0.458 222 Q N -0.032 119.760 119.800 -0.012 0.000 2.050 222 Q HA -0.115 4.205 4.340 -0.034 0.000 0.202 222 Q C 2.347 178.332 176.000 -0.025 0.000 0.980 222 Q CA 1.400 57.202 55.803 -0.002 0.000 0.840 222 Q CB -0.242 28.487 28.738 -0.016 0.000 0.898 222 Q HN 0.202 nan 8.270 nan 0.000 0.424 223 V N 0.888 120.727 119.914 -0.124 0.000 2.548 223 V HA -0.181 3.919 4.120 -0.034 0.000 0.249 223 V C 1.967 178.021 176.094 -0.067 0.000 1.055 223 V CA 1.116 63.285 62.300 -0.218 0.000 1.065 223 V CB -0.235 31.455 31.823 -0.222 0.000 0.681 223 V HN 0.337 nan 8.190 nan 0.000 0.462 224 L N -0.387 120.825 121.223 -0.019 0.000 2.079 224 L HA -0.221 4.099 4.340 -0.034 0.000 0.210 224 L C 2.607 179.485 176.870 0.014 0.000 1.081 224 L CA 1.937 56.783 54.840 0.011 0.000 0.752 224 L CB -0.502 41.562 42.059 0.009 0.000 0.896 224 L HN 0.300 nan 8.230 nan 0.000 0.433 225 K N -0.854 119.551 120.400 0.008 0.000 2.103 225 K HA -0.117 4.183 4.320 -0.034 0.000 0.204 225 K C 2.012 178.569 176.600 -0.071 0.000 1.052 225 K CA 1.069 57.338 56.287 -0.031 0.000 0.945 225 K CB -0.157 32.311 32.500 -0.053 0.000 0.722 225 K HN 0.048 nan 8.250 nan 0.000 0.443 226 F N 1.560 121.307 119.950 -0.340 0.000 2.120 226 F HA -0.172 4.340 4.527 -0.026 0.000 0.300 226 F C 2.033 177.695 175.800 -0.229 0.000 1.095 226 F CA 1.407 59.072 58.000 -0.558 0.000 1.249 226 F CB -0.278 37.984 39.000 -1.230 0.000 0.995 226 F HN -0.074 nan 8.300 nan 0.000 0.480 227 R N 0.056 120.619 120.500 0.105 0.000 2.323 227 R HA -0.040 4.280 4.340 -0.034 0.000 0.198 227 R C 1.537 177.914 176.300 0.128 0.000 0.988 227 R CA 0.475 56.716 56.100 0.234 0.000 1.041 227 R CB -0.205 30.212 30.300 0.195 0.000 0.926 227 R HN 0.302 nan 8.270 nan 0.000 0.476 228 K N 0.265 120.697 120.400 0.053 0.000 2.379 228 K HA 0.121 4.420 4.320 -0.034 0.000 0.194 228 K C 0.453 177.052 176.600 -0.002 0.000 1.031 228 K CA 0.041 56.336 56.287 0.014 0.000 1.037 228 K CB 0.296 32.786 32.500 -0.017 0.000 0.824 228 K HN 0.067 nan 8.250 nan 0.000 0.516 229 L N 1.472 122.703 121.223 0.014 0.000 2.479 229 L HA -0.018 4.301 4.340 -0.034 0.000 0.270 229 L C 0.119 176.976 176.870 -0.022 0.000 1.236 229 L CA 0.310 55.154 54.840 0.006 0.000 0.823 229 L CB 0.221 42.336 42.059 0.092 0.000 1.098 229 L HN 0.168 nan 8.230 nan 0.000 0.500 230 N N -0.295 118.384 118.700 -0.035 0.000 2.269 230 N HA 0.256 4.976 4.740 -0.034 0.000 0.304 230 N C -0.070 175.431 175.510 -0.015 0.000 1.072 230 N CA -0.713 52.315 53.050 -0.037 0.000 0.802 230 N CB 1.631 40.124 38.487 0.010 0.000 1.348 230 N HN 0.347 nan 8.380 nan 0.000 0.484 231 F N 0.564 120.533 119.950 0.032 0.000 2.259 231 F HA -0.058 4.426 4.527 -0.073 0.000 0.298 231 F C 1.657 177.427 175.800 -0.051 0.000 1.088 231 F CA 0.336 58.327 58.000 -0.015 0.000 1.358 231 F CB -0.298 38.700 39.000 -0.004 0.000 1.040 231 F HN 0.488 nan 8.300 nan 0.000 0.505 232 N N 0.769 119.566 118.700 0.161 0.000 2.424 232 N HA 0.182 4.901 4.740 -0.034 0.000 0.257 232 N C 0.511 176.039 175.510 0.031 0.000 1.250 232 N CA 0.219 53.312 53.050 0.071 0.000 0.946 232 N CB 0.645 39.170 38.487 0.063 0.000 1.175 232 N HN 0.094 nan 8.380 nan 0.000 0.477 233 G N -0.764 108.041 108.800 0.008 0.000 2.537 233 G HA2 0.091 4.031 3.960 -0.034 0.000 0.273 233 G HA3 0.091 4.031 3.960 -0.034 0.000 0.273 233 G C -0.335 174.565 174.900 0.001 0.000 1.189 233 G CA -0.543 44.555 45.100 -0.003 0.000 0.881 233 G HN 0.751 nan 8.290 nan 0.000 0.535 234 E N -0.503 119.693 120.200 -0.006 0.000 2.452 234 E HA 0.296 4.626 4.350 -0.034 0.000 0.261 234 E C 1.387 177.985 176.600 -0.003 0.000 0.987 234 E CA 0.982 57.378 56.400 -0.006 0.000 0.926 234 E CB 0.007 29.701 29.700 -0.010 0.000 0.934 234 E HN 1.047 nan 8.360 nan 0.000 0.452 235 G N 3.482 112.282 108.800 -0.001 0.000 2.179 235 G HA2 -0.295 3.645 3.960 -0.034 0.000 0.260 235 G HA3 -0.295 3.645 3.960 -0.034 0.000 0.260 235 G C -0.042 174.860 174.900 0.004 0.000 0.977 235 G CA 0.495 45.595 45.100 0.001 0.000 0.641 235 G HN 0.600 nan 8.290 nan 0.000 0.533 236 E N 0.647 120.851 120.200 0.007 0.000 2.250 236 E HA 0.476 4.806 4.350 -0.034 0.000 0.265 236 E C -2.374 174.237 176.600 0.018 0.000 1.033 236 E CA -2.081 54.326 56.400 0.011 0.000 0.888 236 E CB 0.848 30.555 29.700 0.012 0.000 1.151 236 E HN 0.097 nan 8.360 nan 0.000 0.412 237 P HA -0.072 nan 4.420 nan 0.000 0.265 237 P C -0.803 176.521 177.300 0.040 0.000 1.193 237 P CA 0.330 63.447 63.100 0.028 0.000 0.765 237 P CB 0.387 32.105 31.700 0.029 0.000 0.823 238 E N 2.724 122.948 120.200 0.040 0.000 2.324 238 E HA 0.034 4.364 4.350 -0.034 0.000 0.271 238 E C -0.620 176.023 176.600 0.072 0.000 1.028 238 E CA -0.095 56.334 56.400 0.048 0.000 0.890 238 E CB 0.334 30.055 29.700 0.036 0.000 1.004 238 E HN 0.374 nan 8.360 nan 0.000 0.431 239 E N 4.882 125.142 120.200 0.101 0.000 2.235 239 E HA 0.228 4.558 4.350 -0.034 0.000 0.252 239 E C -0.684 176.001 176.600 0.142 0.000 0.886 239 E CA -0.446 56.052 56.400 0.163 0.000 0.767 239 E CB 1.268 31.113 29.700 0.241 0.000 1.205 239 E HN 0.470 nan 8.360 nan 0.000 0.421 240 L N 2.927 124.202 121.223 0.085 0.000 2.490 240 L HA 0.135 4.454 4.340 -0.034 0.000 0.274 240 L C 0.648 177.363 176.870 -0.259 0.000 1.201 240 L CA 0.216 55.047 54.840 -0.016 0.000 0.869 240 L CB 0.263 42.345 42.059 0.038 0.000 1.123 240 L HN 0.551 nan 8.230 nan 0.000 0.484 241 M N 6.136 125.435 119.600 -0.502 0.000 2.557 241 M HA 0.321 4.781 4.480 -0.034 0.000 0.328 241 M C -0.764 175.293 176.300 -0.404 0.000 1.423 241 M CA -0.305 54.321 55.300 -1.123 0.000 1.418 241 M CB -0.143 32.081 32.600 -0.626 0.000 1.381 241 M HN 0.468 nan 8.290 nan 0.000 0.467 242 V N 0.888 120.580 119.914 -0.370 0.000 3.114 242 V HA 0.578 4.678 4.120 -0.034 0.000 0.308 242 V C -0.396 175.671 176.094 -0.046 0.000 1.168 242 V CA -0.894 61.348 62.300 -0.096 0.000 1.015 242 V CB 1.977 33.879 31.823 0.132 0.000 1.050 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.090 122.494 120.400 0.007 0.000 2.723 243 D HA -0.151 4.468 4.640 -0.034 0.000 0.236 243 D C 0.259 176.401 176.300 -0.263 0.000 1.138 243 D CA 1.354 55.415 54.000 0.102 0.000 0.676 243 D CB -0.925 39.947 40.800 0.119 0.000 1.069 243 D HN 1.078 nan 8.370 nan 0.000 0.430 244 N N 0.355 118.806 118.700 -0.415 0.000 2.802 244 N HA 0.054 4.773 4.740 -0.034 0.000 0.288 244 N C -0.082 175.115 175.510 -0.521 0.000 1.268 244 N CA -0.552 51.858 53.050 -1.067 0.000 1.035 244 N CB -0.446 37.589 38.487 -0.753 0.000 1.353 244 N HN 0.428 nan 8.380 nan 0.000 0.522 245 W N -0.525 120.636 121.300 -0.231 0.000 2.736 245 W HA 0.543 5.182 4.660 -0.035 0.000 0.335 245 W C -0.471 176.182 176.519 0.224 0.000 1.059 245 W CA -1.116 56.278 57.345 0.080 0.000 1.226 245 W CB 0.698 30.192 29.460 0.055 0.000 1.416 245 W HN -0.141 nan 8.180 nan 0.000 0.505 246 R N 4.103 124.827 120.500 0.374 0.000 2.349 246 R HA 0.388 4.708 4.340 -0.034 0.000 0.299 246 R C -2.073 174.366 176.300 0.232 0.000 1.027 246 R CA -1.411 54.783 56.100 0.157 0.000 0.958 246 R CB 1.353 31.758 30.300 0.175 0.000 1.047 246 R HN 0.188 nan 8.270 nan 0.000 0.468 247 P HA 0.090 nan 4.420 nan 0.000 0.274 247 P C -1.016 176.321 177.300 0.062 0.000 1.256 247 P CA -0.385 62.853 63.100 0.230 0.000 0.795 247 P CB 0.563 32.344 31.700 0.135 0.000 1.038 248 A N 1.546 124.386 122.820 0.034 0.000 2.540 248 A HA 0.122 4.422 4.320 -0.034 0.000 0.239 248 A C 0.461 178.015 177.584 -0.051 0.000 1.061 248 A CA 0.237 52.245 52.037 -0.047 0.000 0.758 248 A CB -0.485 18.484 19.000 -0.053 0.000 0.991 248 A HN 0.423 nan 8.150 nan 0.000 0.502 249 Q N 0.965 120.724 119.800 -0.069 0.000 2.241 249 Q HA 0.483 4.803 4.340 -0.034 0.000 0.262 249 Q C -2.528 173.440 176.000 -0.053 0.000 1.014 249 Q CA -2.094 53.679 55.803 -0.050 0.000 0.885 249 Q CB 0.367 29.090 28.738 -0.027 0.000 1.311 249 Q HN 0.485 nan 8.270 nan 0.000 0.461 250 P HA -0.012 nan 4.420 nan 0.000 0.265 250 P C 0.545 177.824 177.300 -0.035 0.000 1.193 250 P CA -0.138 62.940 63.100 -0.037 0.000 0.765 250 P CB 0.495 32.179 31.700 -0.027 0.000 0.823 251 L N 3.746 124.939 121.223 -0.051 0.000 2.093 251 L HA -0.106 4.214 4.340 -0.034 0.000 0.208 251 L C 1.056 177.921 176.870 -0.008 0.000 1.085 251 L CA 1.604 56.412 54.840 -0.053 0.000 0.755 251 L CB -0.851 41.161 42.059 -0.079 0.000 0.904 251 L HN 0.452 nan 8.230 nan 0.000 0.435 252 K N -1.264 119.132 120.400 -0.006 0.000 1.882 252 K HA -0.362 3.937 4.320 -0.034 0.000 0.199 252 K C 0.345 176.955 176.600 0.016 0.000 1.562 252 K CA 1.571 57.863 56.287 0.009 0.000 0.515 252 K CB -1.289 31.222 32.500 0.018 0.000 0.682 252 K HN 0.292 nan 8.250 nan 0.000 0.843 253 N N 2.149 120.867 118.700 0.029 0.000 3.250 253 N HA 0.105 4.824 4.740 -0.034 0.000 0.307 253 N C -1.160 174.379 175.510 0.049 0.000 1.355 253 N CA 0.140 53.209 53.050 0.032 0.000 1.192 253 N CB 0.074 38.579 38.487 0.031 0.000 1.478 253 N HN 0.217 nan 8.380 nan 0.000 0.543 254 R N 0.185 120.716 120.500 0.050 0.000 2.795 254 R HA 0.423 4.743 4.340 -0.034 0.000 0.275 254 R C -0.763 175.571 176.300 0.057 0.000 0.981 254 R CA -0.792 55.355 56.100 0.078 0.000 0.917 254 R CB 1.952 32.325 30.300 0.123 0.000 1.202 254 R HN 0.298 nan 8.270 nan 0.000 0.469 255 Q N 1.509 121.358 119.800 0.081 0.000 2.353 255 Q HA 0.467 4.787 4.340 -0.034 0.000 0.268 255 Q C -0.739 175.327 176.000 0.110 0.000 1.045 255 Q CA -0.667 55.176 55.803 0.067 0.000 0.811 255 Q CB 2.756 31.527 28.738 0.055 0.000 1.305 255 Q HN 0.413 nan 8.270 nan 0.000 0.447 256 I N 2.451 123.068 120.570 0.078 0.000 2.342 256 I HA 0.285 4.435 4.170 -0.034 0.000 0.291 256 I C -0.154 176.052 176.117 0.149 0.000 1.010 256 I CA -0.360 61.020 61.300 0.134 0.000 1.308 256 I CB 0.766 38.779 38.000 0.020 0.000 1.400 256 I HN 0.310 nan 8.210 nan 0.000 0.488 257 K N 5.021 125.541 120.400 0.201 0.000 2.207 257 K HA 0.773 5.072 4.320 -0.034 0.000 0.255 257 K C -0.716 175.977 176.600 0.155 0.000 0.941 257 K CA -0.699 55.666 56.287 0.130 0.000 0.825 257 K CB 2.302 34.852 32.500 0.083 0.000 1.119 257 K HN 0.675 nan 8.250 nan 0.000 0.430 258 A N 0.819 123.638 122.820 -0.002 0.000 2.324 258 A HA 0.271 4.571 4.320 -0.034 0.000 0.330 258 A C 0.763 178.147 177.584 -0.334 0.000 1.165 258 A CA -0.593 51.280 52.037 -0.273 0.000 0.813 258 A CB 0.918 19.540 19.000 -0.629 0.000 1.197 258 A HN 0.796 nan 8.150 nan 0.000 0.484 259 S N 0.866 116.269 115.700 -0.495 0.000 2.562 259 S HA 0.243 4.692 4.470 -0.034 0.000 0.221 259 S C 0.139 174.748 174.600 0.015 0.000 0.975 259 S CA 0.365 58.334 58.200 -0.384 0.000 0.918 259 S CB -0.757 61.850 63.200 -0.988 0.000 0.772 259 S HN 1.123 nan 8.310 nan 0.000 0.531 260 F N 0.384 120.289 119.950 -0.075 0.000 2.588 260 F HA 0.877 5.384 4.527 -0.034 0.000 0.314 260 F C -0.595 175.040 175.800 -0.275 0.000 1.069 260 F CA -1.569 56.321 58.000 -0.184 0.000 0.931 260 F CB 1.193 40.047 39.000 -0.244 0.000 1.260 260 F HN -0.175 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.162 120.400 -0.396 0.000 2.780 261 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 261 K CA 0.000 56.019 56.287 -0.447 0.000 0.838 261 K CB 0.000 32.132 32.500 -0.614 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543