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 3dcw_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 0.000 175.331 175.328 0.005 0.000 0.993 4 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 4 H CB 0.000 29.684 29.762 -0.129 0.000 1.292 5 W N 3.534 124.830 121.300 -0.007 0.000 2.215 5 W HA 0.684 5.332 4.660 -0.020 0.000 0.342 5 W C -0.412 176.180 176.519 0.121 0.000 1.237 5 W CA 0.004 57.351 57.345 0.003 0.000 1.283 5 W CB 0.247 29.481 29.460 -0.378 0.000 1.131 5 W HN 0.776 nan 8.180 nan 0.000 0.606 6 G N 0.789 109.789 108.800 0.334 0.000 2.694 6 G HA2 0.382 4.307 3.960 -0.058 0.000 0.246 6 G HA3 0.382 4.307 3.960 -0.058 0.000 0.246 6 G C -1.837 173.060 174.900 -0.005 0.000 1.205 6 G CA -0.660 44.455 45.100 0.024 0.000 0.891 6 G HN 0.433 nan 8.290 nan 0.000 0.515 7 Y N 0.805 121.124 120.300 0.033 0.000 2.707 7 Y HA 0.467 4.974 4.550 -0.071 0.000 0.249 7 Y C 1.426 177.274 175.900 -0.086 0.000 1.166 7 Y CA -0.241 57.867 58.100 0.013 0.000 1.184 7 Y CB 1.046 39.513 38.460 0.011 0.000 1.240 7 Y HN 0.651 nan 8.280 nan 0.000 0.547 8 G N 0.403 109.204 108.800 0.003 0.000 2.557 8 G HA2 0.178 4.103 3.960 -0.058 0.000 0.292 8 G HA3 0.178 4.103 3.960 -0.058 0.000 0.292 8 G C 0.720 175.574 174.900 -0.076 0.000 1.237 8 G CA -0.594 44.487 45.100 -0.031 0.000 0.978 8 G HN 0.217 nan 8.290 nan 0.000 0.498 9 K N -0.678 119.606 120.400 -0.192 0.000 2.147 9 K HA -0.093 4.193 4.320 -0.058 0.000 0.205 9 K C 1.282 177.668 176.600 -0.357 0.000 1.049 9 K CA 1.139 57.230 56.287 -0.326 0.000 0.936 9 K CB -0.054 32.133 32.500 -0.523 0.000 0.722 9 K HN 0.533 nan 8.250 nan 0.000 0.446 10 H N 0.653 119.689 119.070 -0.057 0.000 2.622 10 H HA 0.098 4.618 4.556 -0.061 0.000 0.269 10 H C 0.628 175.663 175.328 -0.489 0.000 0.977 10 H CA 0.595 56.513 56.048 -0.216 0.000 1.179 10 H CB 0.354 30.034 29.762 -0.137 0.000 1.458 10 H HN 0.426 nan 8.280 nan 0.000 0.531 11 N N 0.006 118.629 118.700 -0.129 0.000 2.217 11 N HA 0.068 4.773 4.740 -0.058 0.000 0.239 11 N C 0.714 176.358 175.510 0.224 0.000 1.330 11 N CA 0.004 53.046 53.050 -0.013 0.000 0.838 11 N CB -0.059 38.467 38.487 0.066 0.000 1.287 11 N HN 0.050 nan 8.380 nan 0.000 0.498 12 G N 1.244 110.127 108.800 0.138 0.000 2.535 12 G HA2 0.340 4.266 3.960 -0.058 0.000 0.282 12 G HA3 0.340 4.266 3.960 -0.058 0.000 0.282 12 G C -1.536 173.095 174.900 -0.449 0.000 1.350 12 G CA -1.186 43.903 45.100 -0.018 0.000 1.039 12 G HN -0.086 nan 8.290 nan 0.000 0.509 13 P HA -0.107 nan 4.420 nan 0.000 0.217 13 P C 1.586 178.410 177.300 -0.792 0.000 1.148 13 P CA 0.998 63.053 63.100 -1.742 0.000 0.828 13 P CB 0.257 31.272 31.700 -1.142 0.000 0.783 14 E N -1.709 118.247 120.200 -0.407 0.000 2.409 14 E HA -0.155 4.160 4.350 -0.058 0.000 0.198 14 E C 1.531 178.052 176.600 -0.132 0.000 1.024 14 E CA 0.919 57.176 56.400 -0.239 0.000 0.861 14 E CB -0.485 29.060 29.700 -0.258 0.000 0.788 14 E HN 0.544 nan 8.360 nan 0.000 0.521 15 H N -2.210 116.841 119.070 -0.032 0.000 2.592 15 H HA -0.002 4.521 4.556 -0.056 0.000 0.265 15 H C 1.295 176.701 175.328 0.130 0.000 0.955 15 H CA -0.012 56.073 56.048 0.062 0.000 1.175 15 H CB 0.177 29.992 29.762 0.089 0.000 1.433 15 H HN 0.215 nan 8.280 nan 0.000 0.537 16 W N 1.840 123.221 121.300 0.135 0.000 2.350 16 W HA -0.139 4.487 4.660 -0.056 0.000 0.289 16 W C 2.375 178.951 176.519 0.096 0.000 1.215 16 W CA 1.372 58.790 57.345 0.122 0.000 1.236 16 W CB -1.156 28.328 29.460 0.040 0.000 1.130 16 W HN 0.570 nan 8.180 nan 0.000 0.541 17 H N -0.899 118.339 119.070 0.280 0.000 2.489 17 H HA -0.003 4.519 4.556 -0.057 0.000 0.293 17 H C 1.704 177.094 175.328 0.104 0.000 1.066 17 H CA 1.703 57.853 56.048 0.170 0.000 1.305 17 H CB -0.612 29.202 29.762 0.087 0.000 1.386 17 H HN 0.028 nan 8.280 nan 0.000 0.551 18 K N 0.119 120.175 120.400 -0.575 0.000 2.217 18 K HA -0.070 4.215 4.320 -0.058 0.000 0.202 18 K C 0.932 177.405 176.600 -0.212 0.000 1.051 18 K CA 1.314 57.383 56.287 -0.362 0.000 0.952 18 K CB 0.267 32.573 32.500 -0.324 0.000 0.736 18 K HN 0.511 nan 8.250 nan 0.000 0.453 19 D N -0.766 119.489 120.400 -0.242 0.000 2.388 19 D HA 0.045 4.650 4.640 -0.058 0.000 0.208 19 D C -0.338 175.457 176.300 -0.841 0.000 1.035 19 D CA 0.554 54.229 54.000 -0.541 0.000 0.875 19 D CB 0.547 40.917 40.800 -0.717 0.000 0.984 19 D HN 0.046 nan 8.370 nan 0.000 0.508 20 F N 1.325 121.245 119.950 -0.050 0.000 2.550 20 F HA 0.268 4.760 4.527 -0.060 0.000 0.348 20 F C -1.773 174.039 175.800 0.020 0.000 1.219 20 F CA -1.931 56.038 58.000 -0.051 0.000 1.203 20 F CB 1.666 40.591 39.000 -0.125 0.000 1.436 20 F HN -0.222 nan 8.300 nan 0.000 0.541 21 P HA -0.169 nan 4.420 nan 0.000 0.223 21 P C 1.856 179.232 177.300 0.126 0.000 1.144 21 P CA 1.192 64.367 63.100 0.125 0.000 0.783 21 P CB 0.595 32.335 31.700 0.067 0.000 0.771 22 I N -0.603 120.040 120.570 0.121 0.000 3.083 22 I HA -0.164 3.971 4.170 -0.058 0.000 0.273 22 I C 1.915 178.096 176.117 0.107 0.000 1.297 22 I CA 0.485 61.842 61.300 0.095 0.000 1.452 22 I CB -0.192 37.853 38.000 0.076 0.000 1.078 22 I HN -0.119 nan 8.210 nan 0.000 0.484 23 A N 0.561 123.473 122.820 0.153 0.000 2.076 23 A HA -0.184 4.101 4.320 -0.058 0.000 0.220 23 A C 1.860 179.509 177.584 0.108 0.000 1.160 23 A CA 1.310 53.446 52.037 0.164 0.000 0.653 23 A CB -0.240 18.917 19.000 0.262 0.000 0.801 23 A HN 0.357 nan 8.150 nan 0.000 0.455 24 K N 0.315 120.767 120.400 0.086 0.000 2.493 24 K HA 0.177 4.463 4.320 -0.058 0.000 0.207 24 K C 0.862 177.483 176.600 0.036 0.000 1.033 24 K CA 0.405 56.714 56.287 0.036 0.000 1.161 24 K CB 0.065 32.568 32.500 0.006 0.000 0.873 24 K HN 0.366 nan 8.250 nan 0.000 0.491 25 G N 1.092 109.924 108.800 0.052 0.000 2.683 25 G HA2 -0.021 3.905 3.960 -0.058 0.000 0.260 25 G HA3 -0.021 3.905 3.960 -0.058 0.000 0.260 25 G C 0.604 175.532 174.900 0.046 0.000 1.238 25 G CA -0.316 44.814 45.100 0.050 0.000 0.934 25 G HN 0.079 nan 8.290 nan 0.000 0.534 26 E N -0.629 119.600 120.200 0.049 0.000 2.478 26 E HA -0.008 4.308 4.350 -0.058 0.000 0.194 26 E C 1.179 177.823 176.600 0.072 0.000 1.045 26 E CA 0.277 56.707 56.400 0.050 0.000 0.868 26 E CB 0.339 30.066 29.700 0.045 0.000 0.885 26 E HN 0.658 nan 8.360 nan 0.000 0.505 27 R N 0.350 120.904 120.500 0.090 0.000 2.647 27 R HA 0.251 4.556 4.340 -0.058 0.000 0.295 27 R C -0.126 176.271 176.300 0.161 0.000 1.267 27 R CA -0.403 55.777 56.100 0.134 0.000 1.386 27 R CB 0.288 30.669 30.300 0.134 0.000 1.309 27 R HN -0.226 nan 8.270 nan 0.000 0.692 28 Q N 0.881 120.761 119.800 0.132 0.000 2.306 28 Q HA 0.404 4.710 4.340 -0.058 0.000 0.241 28 Q C -0.420 175.669 176.000 0.149 0.000 0.948 28 Q CA -0.109 55.773 55.803 0.131 0.000 0.886 28 Q CB 2.076 30.866 28.738 0.086 0.000 1.227 28 Q HN 0.326 nan 8.270 nan 0.000 0.457 29 S N 1.859 117.642 115.700 0.139 0.000 2.600 29 S HA 0.662 5.098 4.470 -0.058 0.000 0.300 29 S C -2.354 172.212 174.600 -0.055 0.000 1.087 29 S CA -1.140 57.081 58.200 0.036 0.000 0.965 29 S CB 2.035 65.247 63.200 0.020 0.000 1.089 29 S HN 0.446 nan 8.310 nan 0.000 0.496 30 P HA 0.494 nan 4.420 nan 0.000 0.282 30 P C -0.951 176.158 177.300 -0.318 0.000 1.287 30 P CA -0.435 62.319 63.100 -0.578 0.000 0.792 30 P CB 0.530 31.717 31.700 -0.856 0.000 1.163 31 V N -4.320 115.399 119.914 -0.325 0.000 3.130 31 V HA 0.556 4.641 4.120 -0.058 0.000 0.310 31 V C -0.773 175.234 176.094 -0.146 0.000 1.158 31 V CA -1.123 61.043 62.300 -0.224 0.000 1.029 31 V CB 1.460 33.065 31.823 -0.364 0.000 1.057 31 V HN 0.411 nan 8.190 nan 0.000 0.436 32 D N 1.283 121.600 120.400 -0.139 0.000 2.308 32 D HA 0.403 5.008 4.640 -0.058 0.000 0.251 32 D C -0.483 175.706 176.300 -0.184 0.000 1.127 32 D CA -0.148 53.779 54.000 -0.122 0.000 0.876 32 D CB 1.364 42.101 40.800 -0.105 0.000 1.176 32 D HN 0.793 nan 8.370 nan 0.000 0.446 33 I N 3.758 124.194 120.570 -0.224 0.000 2.312 33 I HA 0.221 4.356 4.170 -0.058 0.000 0.291 33 I C -0.861 175.057 176.117 -0.331 0.000 1.031 33 I CA -0.724 60.349 61.300 -0.377 0.000 1.293 33 I CB 0.815 38.407 38.000 -0.679 0.000 1.403 33 I HN 0.282 nan 8.210 nan 0.000 0.484 34 D N 5.074 125.330 120.400 -0.241 0.000 2.380 34 D HA 0.083 4.688 4.640 -0.058 0.000 0.230 34 D C 1.174 177.379 176.300 -0.159 0.000 1.154 34 D CA 0.119 54.029 54.000 -0.149 0.000 0.859 34 D CB 1.218 41.975 40.800 -0.072 0.000 1.045 34 D HN 0.718 nan 8.370 nan 0.000 0.495 35 T N 1.265 115.704 114.554 -0.192 0.000 2.915 35 T HA -0.159 4.156 4.350 -0.058 0.000 0.269 35 T C 1.441 176.046 174.700 -0.158 0.000 1.071 35 T CA 0.974 62.973 62.100 -0.168 0.000 1.132 35 T CB -0.208 68.564 68.868 -0.159 0.000 0.878 35 T HN 0.477 nan 8.240 nan 0.000 0.479 36 H N 0.149 119.231 119.070 0.020 0.000 2.544 36 H HA 0.202 4.724 4.556 -0.057 0.000 0.269 36 H C 1.874 177.210 175.328 0.014 0.000 0.970 36 H CA 1.089 57.152 56.048 0.025 0.000 1.219 36 H CB 0.119 29.889 29.762 0.014 0.000 1.421 36 H HN 0.379 nan 8.280 nan 0.000 0.555 37 T N 0.324 114.931 114.554 0.088 0.000 3.044 37 T HA 0.277 4.593 4.350 -0.058 0.000 0.250 37 T C 0.909 175.626 174.700 0.028 0.000 1.081 37 T CA 0.079 62.208 62.100 0.047 0.000 1.040 37 T CB -0.025 68.855 68.868 0.021 0.000 0.962 37 T HN 0.312 nan 8.240 nan 0.000 0.506 38 A N 1.719 124.552 122.820 0.022 0.000 2.462 38 A HA 0.456 4.742 4.320 -0.058 0.000 0.243 38 A C 0.176 177.796 177.584 0.060 0.000 1.076 38 A CA -0.065 52.002 52.037 0.050 0.000 0.773 38 A CB 0.142 19.207 19.000 0.110 0.000 1.010 38 A HN 0.324 nan 8.150 nan 0.000 0.493 39 K N 1.751 122.188 120.400 0.061 0.000 2.240 39 K HA 0.339 4.624 4.320 -0.058 0.000 0.271 39 K C -0.807 175.820 176.600 0.046 0.000 1.018 39 K CA -0.460 55.856 56.287 0.049 0.000 0.874 39 K CB 0.390 32.908 32.500 0.030 0.000 1.098 39 K HN 0.596 nan 8.250 nan 0.000 0.458 40 Y N 3.550 123.792 120.300 -0.097 0.000 2.620 40 Y HA 0.107 4.622 4.550 -0.058 0.000 0.330 40 Y C -0.621 175.224 175.900 -0.091 0.000 1.186 40 Y CA 0.076 58.088 58.100 -0.148 0.000 1.467 40 Y CB 0.542 38.913 38.460 -0.149 0.000 1.262 40 Y HN 0.656 nan 8.280 nan 0.000 0.550 41 D N 8.972 129.016 120.400 -0.593 0.000 2.454 41 D HA 0.284 4.890 4.640 -0.058 0.000 0.247 41 D C -2.223 173.647 176.300 -0.718 0.000 1.129 41 D CA -2.423 51.252 54.000 -0.542 0.000 0.877 41 D CB 1.702 42.368 40.800 -0.223 0.000 1.082 41 D HN 0.362 nan 8.370 nan 0.000 0.537 42 P HA -0.084 nan 4.420 nan 0.000 0.234 42 P C 1.073 178.247 177.300 -0.210 0.000 1.167 42 P CA 0.438 63.248 63.100 -0.483 0.000 0.763 42 P CB 0.158 31.674 31.700 -0.306 0.000 0.835 43 S N -0.906 114.681 115.700 -0.187 0.000 2.481 43 S HA -0.024 4.411 4.470 -0.058 0.000 0.231 43 S C 0.974 175.540 174.600 -0.057 0.000 0.996 43 S CA 0.019 58.163 58.200 -0.093 0.000 0.942 43 S CB -1.155 62.001 63.200 -0.073 0.000 0.768 43 S HN 0.067 nan 8.310 nan 0.000 0.520 44 L N 2.386 123.566 121.223 -0.070 0.000 2.416 44 L HA 0.273 4.578 4.340 -0.058 0.000 0.272 44 L C 0.535 177.432 176.870 0.045 0.000 1.161 44 L CA -0.285 54.562 54.840 0.012 0.000 0.845 44 L CB 0.631 42.698 42.059 0.014 0.000 1.119 44 L HN 0.193 nan 8.230 nan 0.000 0.464 45 K N 3.258 123.709 120.400 0.085 0.000 2.090 45 K HA 0.456 4.741 4.320 -0.058 0.000 0.249 45 K C -2.375 174.308 176.600 0.138 0.000 0.995 45 K CA -1.818 54.514 56.287 0.073 0.000 0.914 45 K CB 0.311 32.831 32.500 0.034 0.000 1.057 45 K HN 0.245 nan 8.250 nan 0.000 0.462 46 P HA 0.089 nan 4.420 nan 0.000 0.272 46 P C -0.339 176.994 177.300 0.055 0.000 1.223 46 P CA -0.170 62.999 63.100 0.115 0.000 0.784 46 P CB 0.417 32.144 31.700 0.044 0.000 0.923 47 L N 0.923 122.164 121.223 0.030 0.000 2.452 47 L HA 0.237 4.542 4.340 -0.058 0.000 0.267 47 L C 0.875 177.670 176.870 -0.126 0.000 1.188 47 L CA 0.371 55.131 54.840 -0.133 0.000 0.821 47 L CB 0.405 42.331 42.059 -0.222 0.000 1.102 47 L HN 0.361 nan 8.230 nan 0.000 0.470 48 S N 1.902 117.502 115.700 -0.166 0.000 2.669 48 S HA 0.497 4.932 4.470 -0.058 0.000 0.315 48 S C -0.825 173.639 174.600 -0.226 0.000 1.106 48 S CA -0.663 57.444 58.200 -0.156 0.000 1.107 48 S CB 0.857 63.989 63.200 -0.112 0.000 0.990 48 S HN 0.265 nan 8.310 nan 0.000 0.471 49 V N 4.829 124.575 119.914 -0.279 0.000 2.347 49 V HA 0.583 4.668 4.120 -0.058 0.000 0.280 49 V C 0.247 176.104 176.094 -0.396 0.000 1.021 49 V CA -0.557 61.459 62.300 -0.474 0.000 0.847 49 V CB 1.258 32.701 31.823 -0.634 0.000 0.990 49 V HN 0.851 nan 8.190 nan 0.000 0.444 50 S N 5.069 120.587 115.700 -0.304 0.000 2.542 50 S HA 0.440 4.875 4.470 -0.058 0.000 0.245 50 S C -0.371 174.280 174.600 0.086 0.000 1.325 50 S CA -0.451 57.687 58.200 -0.104 0.000 1.176 50 S CB 0.221 63.392 63.200 -0.049 0.000 1.045 50 S HN 0.573 nan 8.310 nan 0.000 0.481 51 Y N 2.485 122.767 120.300 -0.031 0.000 2.555 51 Y HA 0.219 4.736 4.550 -0.055 0.000 0.259 51 Y C 1.907 177.799 175.900 -0.013 0.000 1.179 51 Y CA -0.915 57.167 58.100 -0.031 0.000 1.230 51 Y CB -0.036 38.398 38.460 -0.043 0.000 1.146 51 Y HN 0.752 nan 8.280 nan 0.000 0.526 52 D N 0.023 120.500 120.400 0.129 0.000 2.219 52 D HA -0.167 4.439 4.640 -0.058 0.000 0.205 52 D C 0.596 176.936 176.300 0.067 0.000 0.970 52 D CA 1.172 55.217 54.000 0.074 0.000 0.851 52 D CB 0.209 41.033 40.800 0.040 0.000 0.943 52 D HN 0.379 nan 8.370 nan 0.000 0.488 53 Q N 0.399 120.243 119.800 0.074 0.000 2.204 53 Q HA 0.367 4.672 4.340 -0.058 0.000 0.209 53 Q C 0.462 176.514 176.000 0.087 0.000 0.861 53 Q CA -0.318 55.525 55.803 0.066 0.000 0.971 53 Q CB 0.919 29.690 28.738 0.054 0.000 1.095 53 Q HN 0.246 nan 8.270 nan 0.000 0.486 54 A N 1.382 124.262 122.820 0.100 0.000 2.561 54 A HA 0.157 4.442 4.320 -0.058 0.000 0.234 54 A C 0.116 177.831 177.584 0.218 0.000 1.055 54 A CA 0.565 52.689 52.037 0.145 0.000 0.756 54 A CB 0.268 19.316 19.000 0.080 0.000 0.986 54 A HN 0.124 nan 8.150 nan 0.000 0.505 55 T N 2.455 117.184 114.554 0.291 0.000 2.934 55 T HA 0.454 4.769 4.350 -0.058 0.000 0.328 55 T C 0.188 174.972 174.700 0.140 0.000 1.068 55 T CA -0.049 62.162 62.100 0.186 0.000 1.018 55 T CB 0.587 69.522 68.868 0.112 0.000 1.009 55 T HN 0.940 nan 8.240 nan 0.000 0.471 56 S N 3.208 118.883 115.700 -0.042 0.000 2.592 56 S HA 0.543 4.979 4.470 -0.058 0.000 0.271 56 S C 0.819 175.289 174.600 -0.217 0.000 1.326 56 S CA -0.816 57.097 58.200 -0.479 0.000 1.024 56 S CB 0.964 63.896 63.200 -0.447 0.000 0.921 56 S HN 0.591 nan 8.310 nan 0.000 0.527 57 L N 0.230 121.318 121.223 -0.226 0.000 2.663 57 L HA 0.488 4.793 4.340 -0.058 0.000 0.218 57 L C 1.098 177.941 176.870 -0.045 0.000 1.043 57 L CA 0.012 54.795 54.840 -0.095 0.000 0.876 57 L CB 0.232 42.250 42.059 -0.069 0.000 1.263 57 L HN 0.715 nan 8.230 nan 0.000 0.486 58 R N -0.040 120.422 120.500 -0.063 0.000 2.663 58 R HA 0.542 4.847 4.340 -0.058 0.000 0.267 58 R C -2.028 174.222 176.300 -0.082 0.000 1.038 58 R CA -0.561 55.523 56.100 -0.027 0.000 0.886 58 R CB 2.757 33.029 30.300 -0.048 0.000 1.249 58 R HN -0.008 nan 8.270 nan 0.000 0.463 59 I N 3.727 124.227 120.570 -0.118 0.000 2.509 59 I HA 0.520 4.655 4.170 -0.058 0.000 0.293 59 I C -1.755 174.278 176.117 -0.140 0.000 1.020 59 I CA -1.093 60.063 61.300 -0.239 0.000 1.088 59 I CB 1.739 39.425 38.000 -0.523 0.000 1.267 59 I HN 0.603 nan 8.210 nan 0.000 0.430 60 L N 7.746 128.921 121.223 -0.081 0.000 2.431 60 L HA 0.524 4.829 4.340 -0.058 0.000 0.266 60 L C -1.281 175.605 176.870 0.027 0.000 0.978 60 L CA -0.333 54.486 54.840 -0.035 0.000 0.822 60 L CB 1.764 43.807 42.059 -0.027 0.000 1.310 60 L HN 0.620 nan 8.230 nan 0.000 0.409 61 N N 2.681 121.392 118.700 0.018 0.000 2.415 61 N HA 0.119 4.824 4.740 -0.058 0.000 0.246 61 N C -0.080 175.453 175.510 0.039 0.000 1.078 61 N CA -0.131 52.955 53.050 0.059 0.000 0.942 61 N CB 0.666 39.166 38.487 0.021 0.000 1.140 61 N HN 0.798 nan 8.380 nan 0.000 0.501 62 N N 3.079 121.819 118.700 0.066 0.000 2.322 62 N HA 0.141 4.847 4.740 -0.058 0.000 0.194 62 N C 1.091 176.604 175.510 0.006 0.000 1.126 62 N CA 0.388 53.468 53.050 0.050 0.000 0.845 62 N CB 0.124 38.664 38.487 0.088 0.000 0.976 62 N HN 0.638 nan 8.380 nan 0.000 0.475 63 G N -0.621 108.155 108.800 -0.041 0.000 2.217 63 G HA2 -0.329 3.596 3.960 -0.058 0.000 0.246 63 G HA3 -0.329 3.596 3.960 -0.058 0.000 0.246 63 G C 0.657 175.348 174.900 -0.349 0.000 0.990 63 G CA 0.561 45.528 45.100 -0.223 0.000 0.627 63 G HN 0.595 nan 8.290 nan 0.000 0.522 64 H N -0.264 118.911 119.070 0.175 0.000 3.266 64 H HA 0.509 5.055 4.556 -0.016 0.000 0.246 64 H C 1.422 176.889 175.328 0.231 0.000 0.998 64 H CA 1.099 57.342 56.048 0.325 0.000 1.152 64 H CB 0.937 30.878 29.762 0.298 0.000 1.466 64 H HN 0.746 nan 8.280 nan 0.000 0.481 65 S N -0.296 115.531 115.700 0.213 0.000 3.070 65 S HA 0.479 4.914 4.470 -0.058 0.000 0.320 65 S C -1.386 173.352 174.600 0.229 0.000 1.215 65 S CA -0.985 57.288 58.200 0.120 0.000 0.956 65 S CB 1.085 64.252 63.200 -0.054 0.000 1.337 65 S HN 0.158 nan 8.310 nan 0.000 0.639 66 F N 0.676 120.737 119.950 0.186 0.000 2.563 66 F HA 0.868 5.348 4.527 -0.078 0.000 0.316 66 F C -0.754 175.086 175.800 0.067 0.000 1.076 66 F CA -0.873 57.158 58.000 0.053 0.000 0.921 66 F CB 1.659 40.626 39.000 -0.056 0.000 1.209 66 F HN 0.875 nan 8.300 nan 0.000 0.462 67 Q N 1.595 121.459 119.800 0.107 0.000 2.372 67 Q HA 0.739 5.045 4.340 -0.058 0.000 0.273 67 Q C -2.119 173.788 176.000 -0.155 0.000 1.078 67 Q CA -1.231 54.551 55.803 -0.035 0.000 0.806 67 Q CB 2.621 31.357 28.738 -0.004 0.000 1.332 67 Q HN 0.657 nan 8.270 nan 0.000 0.435 68 V N 2.259 121.908 119.914 -0.441 0.000 2.407 68 V HA 0.289 4.375 4.120 -0.058 0.000 0.278 68 V C -0.341 175.509 176.094 -0.408 0.000 1.037 68 V CA -0.375 61.572 62.300 -0.589 0.000 0.900 68 V CB 1.177 32.363 31.823 -1.062 0.000 0.983 68 V HN 0.784 nan 8.190 nan 0.000 0.459 69 E N 3.723 123.733 120.200 -0.318 0.000 2.202 69 E HA 0.643 4.958 4.350 -0.058 0.000 0.272 69 E C -1.458 174.952 176.600 -0.316 0.000 0.951 69 E CA -0.433 55.867 56.400 -0.166 0.000 0.813 69 E CB 2.082 31.723 29.700 -0.099 0.000 1.151 69 E HN 0.490 nan 8.360 nan 0.000 0.398 70 F N 0.490 120.431 119.950 -0.015 0.000 2.579 70 F HA 0.178 4.671 4.527 -0.057 0.000 0.324 70 F C 0.170 175.991 175.800 0.035 0.000 1.058 70 F CA -1.082 56.929 58.000 0.019 0.000 0.944 70 F CB 1.348 40.353 39.000 0.009 0.000 1.245 70 F HN 0.306 nan 8.300 nan 0.000 0.477 71 D N 1.586 122.109 120.400 0.206 0.000 2.358 71 D HA 0.072 4.677 4.640 -0.058 0.000 0.258 71 D C -0.121 176.292 176.300 0.189 0.000 1.223 71 D CA 0.033 54.127 54.000 0.157 0.000 0.886 71 D CB 0.465 41.333 40.800 0.114 0.000 1.120 71 D HN 0.533 nan 8.370 nan 0.000 0.482 72 D N 0.994 121.519 120.400 0.209 0.000 2.670 72 D HA -0.028 4.578 4.640 -0.058 0.000 0.255 72 D C 0.604 177.069 176.300 0.275 0.000 1.286 72 D CA -0.273 53.880 54.000 0.255 0.000 0.830 72 D CB -0.427 40.633 40.800 0.433 0.000 1.065 72 D HN 0.180 nan 8.370 nan 0.000 0.486 73 S N -1.286 114.526 115.700 0.187 0.000 2.593 73 S HA 0.109 4.544 4.470 -0.058 0.000 0.217 73 S C 0.669 175.342 174.600 0.121 0.000 0.966 73 S CA -0.103 58.196 58.200 0.165 0.000 0.914 73 S CB 0.106 63.376 63.200 0.118 0.000 0.776 73 S HN 0.274 nan 8.310 nan 0.000 0.523 74 Q N -0.072 119.783 119.800 0.092 0.000 2.590 74 Q HA 0.297 4.603 4.340 -0.058 0.000 0.295 74 Q C -1.857 174.154 176.000 0.018 0.000 0.973 74 Q CA -0.884 54.949 55.803 0.050 0.000 0.768 74 Q CB 1.231 29.997 28.738 0.047 0.000 1.479 74 Q HN 0.072 nan 8.270 nan 0.000 0.419 75 D N 1.761 122.158 120.400 -0.006 0.000 2.600 75 D HA 0.066 4.672 4.640 -0.058 0.000 0.226 75 D C 0.265 176.570 176.300 0.008 0.000 1.119 75 D CA 0.507 54.493 54.000 -0.024 0.000 1.051 75 D CB 0.405 41.184 40.800 -0.036 0.000 1.106 75 D HN 0.280 nan 8.370 nan 0.000 0.491 76 K N 0.368 120.784 120.400 0.027 0.000 2.029 76 K HA 0.145 4.430 4.320 -0.058 0.000 0.205 76 K C 0.741 177.380 176.600 0.064 0.000 1.042 76 K CA 0.527 56.843 56.287 0.049 0.000 0.949 76 K CB 0.433 32.975 32.500 0.069 0.000 0.740 76 K HN 0.147 nan 8.250 nan 0.000 0.442 77 A N 1.728 124.584 122.820 0.061 0.000 2.323 77 A HA 0.484 4.769 4.320 -0.058 0.000 0.305 77 A C -0.618 177.068 177.584 0.170 0.000 1.275 77 A CA -0.666 51.445 52.037 0.123 0.000 0.804 77 A CB 0.618 19.560 19.000 -0.095 0.000 1.152 77 A HN 0.064 nan 8.150 nan 0.000 0.487 78 V N 0.491 120.529 119.914 0.207 0.000 3.040 78 V HA 0.897 4.982 4.120 -0.058 0.000 0.312 78 V C -1.078 175.053 176.094 0.061 0.000 1.115 78 V CA -1.047 61.332 62.300 0.131 0.000 0.998 78 V CB 1.733 33.567 31.823 0.019 0.000 1.042 78 V HN 0.890 nan 8.190 nan 0.000 0.433 79 L N 2.608 123.820 121.223 -0.019 0.000 2.341 79 L HA 0.844 5.150 4.340 -0.058 0.000 0.278 79 L C -0.319 176.457 176.870 -0.156 0.000 1.005 79 L CA 0.045 54.745 54.840 -0.233 0.000 0.818 79 L CB 1.419 43.118 42.059 -0.599 0.000 1.259 79 L HN 0.981 nan 8.230 nan 0.000 0.418 80 K N 2.896 123.192 120.400 -0.173 0.000 2.469 80 K HA 0.909 5.195 4.320 -0.058 0.000 0.268 80 K C -0.306 176.204 176.600 -0.150 0.000 1.027 80 K CA -0.675 55.544 56.287 -0.113 0.000 0.893 80 K CB 1.616 34.078 32.500 -0.064 0.000 1.460 80 K HN 0.891 nan 8.250 nan 0.000 0.449 81 G N -0.132 108.605 108.800 -0.104 0.000 2.584 81 G HA2 0.124 4.050 3.960 -0.058 0.000 0.229 81 G HA3 0.124 4.050 3.960 -0.058 0.000 0.229 81 G C 0.483 175.309 174.900 -0.123 0.000 1.320 81 G CA -0.001 45.044 45.100 -0.091 0.000 0.891 81 G HN 1.343 nan 8.290 nan 0.000 0.573 82 G N -0.491 108.261 108.800 -0.080 0.000 2.634 82 G HA2 -0.053 3.872 3.960 -0.058 0.000 0.309 82 G HA3 -0.053 3.872 3.960 -0.058 0.000 0.309 82 G C -0.387 174.509 174.900 -0.007 0.000 1.265 82 G CA 1.793 46.859 45.100 -0.057 0.000 0.998 82 G HN 1.587 nan 8.290 nan 0.000 0.551 83 P HA 0.291 nan 4.420 nan 0.000 0.257 83 P C 0.603 177.871 177.300 -0.053 0.000 1.281 83 P CA 0.169 63.265 63.100 -0.006 0.000 0.826 83 P CB -0.007 31.705 31.700 0.021 0.000 1.237 84 L N 0.053 121.209 121.223 -0.112 0.000 2.399 84 L HA 0.398 4.704 4.340 -0.058 0.000 0.266 84 L C 0.515 177.393 176.870 0.013 0.000 1.114 84 L CA -0.371 54.412 54.840 -0.094 0.000 0.804 84 L CB 0.580 42.486 42.059 -0.254 0.000 1.146 84 L HN -0.222 nan 8.230 nan 0.000 0.451 85 D N 1.419 121.879 120.400 0.099 0.000 2.308 85 D HA 0.526 5.131 4.640 -0.058 0.000 0.242 85 D C 0.305 176.678 176.300 0.122 0.000 1.059 85 D CA 0.513 54.563 54.000 0.084 0.000 0.830 85 D CB 2.033 42.867 40.800 0.055 0.000 1.161 85 D HN 0.751 nan 8.370 nan 0.000 0.494 86 G N 2.092 110.925 108.800 0.054 0.000 2.627 86 G HA2 -0.167 3.758 3.960 -0.058 0.000 0.214 86 G HA3 -0.167 3.758 3.960 -0.058 0.000 0.214 86 G C -0.587 174.348 174.900 0.058 0.000 1.331 86 G CA -0.773 44.327 45.100 0.000 0.000 0.891 86 G HN 0.443 nan 8.290 nan 0.000 0.539 87 T N 0.824 115.343 114.554 -0.059 0.000 2.792 87 T HA 0.615 4.931 4.350 -0.058 0.000 0.280 87 T C -1.231 173.374 174.700 -0.158 0.000 0.990 87 T CA -0.053 62.021 62.100 -0.044 0.000 0.960 87 T CB 1.152 69.956 68.868 -0.107 0.000 0.939 87 T HN 0.507 nan 8.240 nan 0.000 0.439 88 Y N 2.167 122.368 120.300 -0.166 0.000 2.328 88 Y HA 0.459 4.974 4.550 -0.059 0.000 0.336 88 Y C 0.860 176.659 175.900 -0.168 0.000 0.960 88 Y CA -1.063 56.932 58.100 -0.175 0.000 1.134 88 Y CB 1.120 39.507 38.460 -0.122 0.000 1.166 88 Y HN 0.336 nan 8.280 nan 0.000 0.464 89 R N 2.633 122.939 120.500 -0.322 0.000 2.357 89 R HA 0.335 4.640 4.340 -0.058 0.000 0.296 89 R C -0.815 175.417 176.300 -0.114 0.000 1.052 89 R CA -1.126 54.807 56.100 -0.277 0.000 0.988 89 R CB 1.137 31.046 30.300 -0.652 0.000 1.025 89 R HN 0.551 nan 8.270 nan 0.000 0.469 90 L N 4.139 125.339 121.223 -0.039 0.000 2.462 90 L HA 0.046 4.351 4.340 -0.058 0.000 0.272 90 L C 0.632 177.449 176.870 -0.088 0.000 1.166 90 L CA 0.878 55.544 54.840 -0.290 0.000 0.880 90 L CB 0.424 42.174 42.059 -0.515 0.000 1.142 90 L HN 0.781 nan 8.230 nan 0.000 0.473 91 I N 2.438 123.014 120.570 0.010 0.000 3.718 91 I HA 0.183 4.318 4.170 -0.058 0.000 0.297 91 I C -0.303 175.907 176.117 0.157 0.000 1.220 91 I CA -0.003 61.392 61.300 0.159 0.000 1.381 91 I CB 0.327 38.446 38.000 0.199 0.000 1.238 91 I HN 0.879 nan 8.210 nan 0.000 0.448 92 Q N 0.545 120.401 119.800 0.095 0.000 2.575 92 Q HA 0.412 4.718 4.340 -0.058 0.000 0.290 92 Q C -1.213 174.881 176.000 0.156 0.000 0.963 92 Q CA -0.812 55.082 55.803 0.153 0.000 0.783 92 Q CB 1.506 30.273 28.738 0.048 0.000 1.467 92 Q HN 0.179 nan 8.270 nan 0.000 0.402 93 F N -1.285 118.754 119.950 0.149 0.000 2.593 93 F HA 0.917 5.413 4.527 -0.051 0.000 0.320 93 F C -0.624 175.145 175.800 -0.051 0.000 1.060 93 F CA -0.654 57.325 58.000 -0.036 0.000 0.940 93 F CB 1.863 40.810 39.000 -0.088 0.000 1.268 93 F HN 0.858 nan 8.300 nan 0.000 0.475 94 H N -0.918 118.194 119.070 0.071 0.000 2.948 94 H HA 0.609 5.133 4.556 -0.052 0.000 0.315 94 H C -2.318 172.809 175.328 -0.335 0.000 1.360 94 H CA -1.136 54.816 56.048 -0.160 0.000 1.125 94 H CB 1.669 31.355 29.762 -0.125 0.000 1.844 94 H HN 0.659 nan 8.280 nan 0.000 0.529 95 F N -0.104 119.734 119.950 -0.186 0.000 2.611 95 F HA 0.471 4.959 4.527 -0.065 0.000 0.324 95 F C 0.183 175.944 175.800 -0.065 0.000 1.061 95 F CA -0.669 57.306 58.000 -0.041 0.000 0.954 95 F CB 1.889 40.900 39.000 0.017 0.000 1.301 95 F HN 0.421 nan 8.300 nan 0.000 0.482 96 H N 0.077 119.422 119.070 0.459 0.000 2.538 96 H HA 0.412 4.937 4.556 -0.051 0.000 0.353 96 H C -1.420 174.213 175.328 0.509 0.000 1.109 96 H CA -0.882 55.346 56.048 0.300 0.000 1.192 96 H CB 2.168 32.068 29.762 0.229 0.000 1.555 96 H HN 0.816 nan 8.280 nan 0.000 0.518 97 W N 1.227 122.768 121.300 0.403 0.000 2.988 97 W HA 0.662 5.276 4.660 -0.076 0.000 0.355 97 W C -0.922 175.824 176.519 0.379 0.000 1.233 97 W CA -1.328 56.234 57.345 0.361 0.000 1.176 97 W CB 0.518 30.225 29.460 0.412 0.000 1.477 97 W HN 0.706 nan 8.180 nan 0.000 0.582 98 G N -0.258 108.862 108.800 0.533 0.000 2.667 98 G HA2 0.430 4.356 3.960 -0.058 0.000 0.310 98 G HA3 0.430 4.356 3.960 -0.058 0.000 0.310 98 G C 0.237 175.386 174.900 0.415 0.000 1.259 98 G CA -0.428 44.935 45.100 0.438 0.000 1.019 98 G HN 0.953 nan 8.290 nan 0.000 0.496 99 S N -1.447 114.446 115.700 0.321 0.000 2.496 99 S HA 0.263 4.699 4.470 -0.058 0.000 0.224 99 S C 0.599 175.311 174.600 0.188 0.000 0.996 99 S CA 0.205 58.551 58.200 0.244 0.000 0.927 99 S CB -0.309 63.010 63.200 0.198 0.000 0.774 99 S HN 0.297 nan 8.310 nan 0.000 0.524 100 L N 0.532 121.861 121.223 0.178 0.000 2.415 100 L HA 0.484 4.789 4.340 -0.058 0.000 0.256 100 L C -0.175 176.758 176.870 0.104 0.000 1.010 100 L CA -0.810 54.102 54.840 0.120 0.000 0.826 100 L CB 1.616 43.735 42.059 0.099 0.000 1.405 100 L HN -0.218 nan 8.230 nan 0.000 0.410 101 D N 1.065 121.505 120.400 0.067 0.000 2.310 101 D HA -0.060 4.546 4.640 -0.058 0.000 0.212 101 D C 1.677 177.992 176.300 0.025 0.000 0.965 101 D CA 1.156 55.186 54.000 0.051 0.000 0.879 101 D CB 0.137 40.954 40.800 0.029 0.000 0.921 101 D HN 0.797 nan 8.370 nan 0.000 0.510 102 G N -0.022 108.785 108.800 0.011 0.000 2.920 102 G HA2 -0.005 3.921 3.960 -0.058 0.000 0.208 102 G HA3 -0.005 3.921 3.960 -0.058 0.000 0.208 102 G C 0.459 175.317 174.900 -0.069 0.000 1.159 102 G CA -0.037 45.042 45.100 -0.035 0.000 0.784 102 G HN 0.341 nan 8.290 nan 0.000 0.535 103 Q N -3.317 116.456 119.800 -0.045 0.000 2.590 103 Q HA 0.619 4.925 4.340 -0.058 0.000 0.295 103 Q C 0.103 175.996 176.000 -0.178 0.000 0.973 103 Q CA -0.527 55.166 55.803 -0.184 0.000 0.768 103 Q CB 1.513 30.189 28.738 -0.104 0.000 1.479 103 Q HN 0.348 nan 8.270 nan 0.000 0.419 104 G N 0.495 108.954 108.800 -0.568 0.000 3.505 104 G HA2 -0.156 3.770 3.960 -0.058 0.000 0.210 104 G HA3 -0.156 3.770 3.960 -0.058 0.000 0.210 104 G C 0.098 174.868 174.900 -0.218 0.000 1.047 104 G CA 0.111 45.047 45.100 -0.273 0.000 0.884 104 G HN 1.095 nan 8.290 nan 0.000 0.434 105 S N 0.433 116.046 115.700 -0.145 0.000 2.600 105 S HA 0.602 5.038 4.470 -0.058 0.000 0.265 105 S C 0.808 175.378 174.600 -0.051 0.000 1.325 105 S CA 0.613 58.871 58.200 0.097 0.000 1.002 105 S CB 2.093 65.509 63.200 0.359 0.000 0.921 105 S HN 0.350 nan 8.310 nan 0.000 0.554 106 E N 0.378 120.658 120.200 0.133 0.000 2.094 106 E HA 0.052 4.367 4.350 -0.058 0.000 0.193 106 E C -0.085 176.492 176.600 -0.038 0.000 0.950 106 E CA 0.366 56.793 56.400 0.046 0.000 0.842 106 E CB -0.189 29.495 29.700 -0.028 0.000 0.816 106 E HN 0.762 nan 8.360 nan 0.000 0.465 107 H N 0.666 119.837 119.070 0.168 0.000 2.690 107 H HA 0.111 4.632 4.556 -0.058 0.000 0.365 107 H C 0.104 175.565 175.328 0.223 0.000 1.142 107 H CA 0.526 56.683 56.048 0.180 0.000 1.417 107 H CB 0.871 30.784 29.762 0.252 0.000 1.446 107 H HN 0.043 nan 8.280 nan 0.000 0.599 108 T N -1.117 113.541 114.554 0.173 0.000 2.916 108 T HA 0.625 4.940 4.350 -0.058 0.000 0.292 108 T C -0.866 173.798 174.700 -0.060 0.000 1.055 108 T CA -1.020 61.078 62.100 -0.004 0.000 1.009 108 T CB 1.286 70.105 68.868 -0.081 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.228 122.050 119.914 -0.152 0.000 2.376 109 V HA 0.356 4.442 4.120 -0.058 0.000 0.287 109 V C -0.545 175.457 176.094 -0.154 0.000 1.015 109 V CA -0.660 61.530 62.300 -0.183 0.000 0.834 109 V CB 0.893 32.640 31.823 -0.127 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.662 124.973 120.400 -0.149 0.000 2.701 110 D HA -0.185 4.420 4.640 -0.058 0.000 0.235 110 D C 1.061 177.306 176.300 -0.091 0.000 1.155 110 D CA 1.009 54.954 54.000 -0.093 0.000 0.649 110 D CB -0.456 40.310 40.800 -0.056 0.000 1.050 110 D HN 0.830 nan 8.370 nan 0.000 0.425 111 K N -2.743 117.594 120.400 -0.105 0.000 3.547 111 K HA -0.263 4.022 4.320 -0.058 0.000 0.309 111 K C 0.552 177.067 176.600 -0.141 0.000 1.324 111 K CA 1.256 57.481 56.287 -0.102 0.000 0.988 111 K CB -1.326 31.130 32.500 -0.073 0.000 1.261 111 K HN 0.575 nan 8.250 nan 0.000 0.444 112 K N 2.430 122.718 120.400 -0.186 0.000 2.339 112 K HA 0.128 4.414 4.320 -0.058 0.000 0.286 112 K C -0.327 176.057 176.600 -0.361 0.000 1.050 112 K CA 0.078 56.194 56.287 -0.285 0.000 0.956 112 K CB 0.543 32.829 32.500 -0.356 0.000 0.990 112 K HN -0.018 nan 8.250 nan 0.000 0.475 113 K N 3.204 123.389 120.400 -0.358 0.000 2.130 113 K HA 0.201 4.487 4.320 -0.058 0.000 0.268 113 K C -0.882 175.454 176.600 -0.440 0.000 0.983 113 K CA -0.594 55.491 56.287 -0.336 0.000 0.893 113 K CB 0.866 33.185 32.500 -0.301 0.000 1.066 113 K HN 0.392 nan 8.250 nan 0.000 0.450 114 Y N -0.379 119.808 120.300 -0.188 0.000 2.545 114 Y HA 0.250 4.764 4.550 -0.059 0.000 0.324 114 Y C 1.227 177.118 175.900 -0.015 0.000 1.220 114 Y CA -0.363 57.686 58.100 -0.085 0.000 1.290 114 Y CB 1.267 39.709 38.460 -0.029 0.000 1.355 114 Y HN 0.721 nan 8.280 nan 0.000 0.516 115 A N 0.626 123.587 122.820 0.235 0.000 2.066 115 A HA 0.438 4.724 4.320 -0.058 0.000 0.218 115 A C 0.673 178.417 177.584 0.268 0.000 1.157 115 A CA 1.431 53.575 52.037 0.179 0.000 0.670 115 A CB -0.509 18.580 19.000 0.147 0.000 0.804 115 A HN 0.736 nan 8.150 nan 0.000 0.453 116 A N -1.547 121.479 122.820 0.343 0.000 2.566 116 A HA 0.658 4.943 4.320 -0.058 0.000 0.290 116 A C -1.071 176.785 177.584 0.453 0.000 1.071 116 A CA -0.305 52.004 52.037 0.453 0.000 0.658 116 A CB 0.691 20.016 19.000 0.543 0.000 1.285 116 A HN 0.202 nan 8.150 nan 0.000 0.427 117 E N 0.003 120.478 120.200 0.458 0.000 2.290 117 E HA 0.519 4.835 4.350 -0.058 0.000 0.274 117 E C -1.972 174.718 176.600 0.150 0.000 0.889 117 E CA -0.678 55.895 56.400 0.288 0.000 0.760 117 E CB 1.817 31.658 29.700 0.235 0.000 1.206 117 E HN 0.758 nan 8.360 nan 0.000 0.419 118 L N 4.566 125.798 121.223 0.015 0.000 2.289 118 L HA 0.403 4.709 4.340 -0.058 0.000 0.285 118 L C -1.433 175.353 176.870 -0.140 0.000 1.049 118 L CA -0.071 54.579 54.840 -0.317 0.000 0.804 118 L CB 0.902 42.777 42.059 -0.307 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 5.608 124.513 119.070 -0.274 0.000 2.587 119 H HA 0.459 4.979 4.556 -0.059 0.000 0.325 119 H C -1.031 174.168 175.328 -0.216 0.000 1.012 119 H CA -0.890 55.052 56.048 -0.177 0.000 1.213 119 H CB 1.316 30.953 29.762 -0.207 0.000 1.431 119 H HN 0.489 nan 8.280 nan 0.000 0.492 120 L N 4.667 125.922 121.223 0.054 0.000 2.255 120 L HA 0.252 4.558 4.340 -0.058 0.000 0.289 120 L C -0.391 176.474 176.870 -0.010 0.000 1.046 120 L CA -0.595 54.264 54.840 0.032 0.000 0.816 120 L CB 1.143 43.258 42.059 0.093 0.000 1.197 120 L HN 0.358 nan 8.230 nan 0.000 0.427 121 V N 2.960 122.827 119.914 -0.078 0.000 2.407 121 V HA 0.394 4.479 4.120 -0.058 0.000 0.278 121 V C -0.488 175.563 176.094 -0.071 0.000 1.037 121 V CA -0.616 61.702 62.300 0.029 0.000 0.900 121 V CB 0.960 32.875 31.823 0.154 0.000 0.983 121 V HN 0.648 nan 8.190 nan 0.000 0.459 122 H N 3.371 122.540 119.070 0.166 0.000 2.690 122 H HA 0.651 5.174 4.556 -0.055 0.000 0.368 122 H C -0.772 174.797 175.328 0.402 0.000 1.150 122 H CA -0.707 55.471 56.048 0.217 0.000 1.174 122 H CB 1.601 31.442 29.762 0.131 0.000 1.684 122 H HN 0.778 nan 8.280 nan 0.000 0.538 123 W N 1.116 122.650 121.300 0.391 0.000 2.761 123 W HA 0.441 5.066 4.660 -0.058 0.000 0.340 123 W C -0.758 175.774 176.519 0.022 0.000 1.072 123 W CA -0.911 56.597 57.345 0.273 0.000 1.215 123 W CB 0.993 30.636 29.460 0.304 0.000 1.420 123 W HN 0.453 nan 8.180 nan 0.000 0.519 124 N N 2.910 121.586 118.700 -0.041 0.000 2.431 124 N HA 0.033 4.738 4.740 -0.058 0.000 0.265 124 N C 0.501 175.900 175.510 -0.186 0.000 1.184 124 N CA 0.468 53.161 53.050 -0.594 0.000 0.943 124 N CB 0.923 39.134 38.487 -0.460 0.000 1.080 124 N HN 0.526 nan 8.380 nan 0.000 0.477 128 Y N 1.704 122.063 120.300 0.098 0.000 2.457 128 Y HA 0.348 4.863 4.550 -0.058 0.000 0.263 128 Y C 1.847 177.810 175.900 0.106 0.000 1.164 128 Y CA 0.613 58.762 58.100 0.081 0.000 1.274 128 Y CB 1.076 39.565 38.460 0.048 0.000 1.097 128 Y HN 0.457 nan 8.280 nan 0.000 0.523 129 G N 0.624 109.627 108.800 0.339 0.000 2.550 129 G HA2 -0.342 3.584 3.960 -0.058 0.000 0.233 129 G HA3 -0.342 3.584 3.960 -0.058 0.000 0.233 129 G C -0.067 174.915 174.900 0.137 0.000 1.170 129 G CA 0.636 45.890 45.100 0.256 0.000 0.693 129 G HN 0.520 nan 8.290 nan 0.000 0.512 130 D N -2.066 118.218 120.400 -0.193 0.000 2.599 130 D HA 0.564 5.170 4.640 -0.058 0.000 0.252 130 D C 0.510 176.290 176.300 -0.867 0.000 1.232 130 D CA -0.292 53.295 54.000 -0.688 0.000 0.819 130 D CB 0.059 40.685 40.800 -0.290 0.000 1.401 130 D HN 0.288 nan 8.370 nan 0.000 0.429 131 F N 1.051 120.269 119.950 -1.219 0.000 2.134 131 F HA 0.116 4.610 4.527 -0.055 0.000 0.299 131 F C 2.112 177.682 175.800 -0.385 0.000 1.097 131 F CA 2.203 59.668 58.000 -0.891 0.000 1.264 131 F CB -0.351 38.179 39.000 -0.784 0.000 1.001 131 F HN 0.519 nan 8.300 nan 0.000 0.479 132 G N 0.606 109.234 108.800 -0.286 0.000 2.432 132 G HA2 -0.225 3.700 3.960 -0.058 0.000 0.219 132 G HA3 -0.225 3.700 3.960 -0.058 0.000 0.219 132 G C 1.733 176.469 174.900 -0.275 0.000 1.135 132 G CA 0.676 45.627 45.100 -0.248 0.000 0.767 132 G HN 0.208 nan 8.290 nan 0.000 0.550 133 K N 0.867 121.122 120.400 -0.242 0.000 2.062 133 K HA 0.147 4.432 4.320 -0.058 0.000 0.205 133 K C 2.882 179.302 176.600 -0.300 0.000 1.051 133 K CA 1.034 57.203 56.287 -0.197 0.000 0.941 133 K CB -0.750 31.704 32.500 -0.077 0.000 0.719 133 K HN 0.242 nan 8.250 nan 0.000 0.440 134 A N 1.669 124.316 122.820 -0.287 0.000 1.933 134 A HA -0.128 4.158 4.320 -0.058 0.000 0.218 134 A C 2.263 179.615 177.584 -0.386 0.000 1.175 134 A CA 1.912 53.779 52.037 -0.282 0.000 0.628 134 A CB -0.776 18.241 19.000 0.028 0.000 0.814 134 A HN 0.174 nan 8.150 nan 0.000 0.444 135 V N -3.117 116.511 119.914 -0.476 0.000 3.305 135 V HA -0.075 4.010 4.120 -0.058 0.000 0.269 135 V C 1.530 177.463 176.094 -0.269 0.000 1.157 135 V CA 1.811 63.877 62.300 -0.390 0.000 1.157 135 V CB -0.820 30.729 31.823 -0.457 0.000 0.772 135 V HN 0.465 nan 8.190 nan 0.000 0.498 136 Q N 0.545 120.178 119.800 -0.279 0.000 2.365 136 Q HA 0.246 4.551 4.340 -0.058 0.000 0.203 136 Q C 0.329 176.183 176.000 -0.243 0.000 0.929 136 Q CA 0.419 56.091 55.803 -0.219 0.000 0.948 136 Q CB 0.165 28.785 28.738 -0.197 0.000 1.043 136 Q HN 0.694 nan 8.270 nan 0.000 0.505 137 Q N -0.258 119.351 119.800 -0.319 0.000 2.365 137 Q HA 0.257 4.562 4.340 -0.058 0.000 0.269 137 Q C -1.984 173.921 176.000 -0.158 0.000 1.061 137 Q CA -2.055 53.552 55.803 -0.326 0.000 0.816 137 Q CB 1.515 29.797 28.738 -0.760 0.000 1.325 137 Q HN -0.050 nan 8.270 nan 0.000 0.446 138 P HA -0.110 nan 4.420 nan 0.000 0.226 138 P C 0.067 177.387 177.300 0.034 0.000 1.153 138 P CA 1.129 64.224 63.100 -0.008 0.000 0.777 138 P CB 0.388 32.098 31.700 0.018 0.000 0.794 139 D N -1.319 119.127 120.400 0.078 0.000 2.670 139 D HA 0.159 4.764 4.640 -0.058 0.000 0.255 139 D C 1.488 177.947 176.300 0.265 0.000 1.286 139 D CA -0.546 53.559 54.000 0.176 0.000 0.830 139 D CB -0.807 40.122 40.800 0.216 0.000 1.065 139 D HN 0.007 nan 8.370 nan 0.000 0.486 140 G N 0.085 108.954 108.800 0.116 0.000 2.453 140 G HA2 0.166 4.091 3.960 -0.058 0.000 0.215 140 G HA3 0.166 4.091 3.960 -0.058 0.000 0.215 140 G C 0.595 175.648 174.900 0.256 0.000 1.147 140 G CA 0.140 45.314 45.100 0.124 0.000 0.802 140 G HN 0.263 nan 8.290 nan 0.000 0.535 141 L N 0.080 121.435 121.223 0.220 0.000 2.341 141 L HA 0.751 5.056 4.340 -0.058 0.000 0.267 141 L C -0.634 176.321 176.870 0.142 0.000 1.009 141 L CA -1.078 53.911 54.840 0.249 0.000 0.819 141 L CB 2.341 44.449 42.059 0.080 0.000 1.323 141 L HN 0.064 nan 8.230 nan 0.000 0.425 142 A N 2.003 124.860 122.820 0.062 0.000 2.359 142 A HA 0.749 5.034 4.320 -0.058 0.000 0.303 142 A C -1.140 176.315 177.584 -0.215 0.000 1.066 142 A CA -0.440 51.417 52.037 -0.301 0.000 0.730 142 A CB 1.696 20.264 19.000 -0.719 0.000 1.211 142 A HN 0.342 nan 8.150 nan 0.000 0.439 143 V N 3.210 122.833 119.914 -0.484 0.000 2.409 143 V HA 0.389 4.475 4.120 -0.058 0.000 0.291 143 V C -0.637 175.270 176.094 -0.313 0.000 1.020 143 V CA -0.536 61.477 62.300 -0.479 0.000 0.848 143 V CB 1.412 32.561 31.823 -1.122 0.000 0.990 143 V HN 0.813 nan 8.190 nan 0.000 0.430 144 L N 4.906 126.097 121.223 -0.052 0.000 2.265 144 L HA 0.782 5.087 4.340 -0.058 0.000 0.288 144 L C 0.604 177.544 176.870 0.117 0.000 1.058 144 L CA 0.429 55.274 54.840 0.008 0.000 0.809 144 L CB 0.865 42.950 42.059 0.043 0.000 1.179 144 L HN 0.732 nan 8.230 nan 0.000 0.429 145 G N 6.261 115.156 108.800 0.159 0.000 2.372 145 G HA2 0.644 4.569 3.960 -0.058 0.000 0.323 145 G HA3 0.644 4.569 3.960 -0.058 0.000 0.323 145 G C -0.962 173.894 174.900 -0.073 0.000 1.152 145 G CA -0.397 44.824 45.100 0.201 0.000 0.906 145 G HN 0.574 nan 8.290 nan 0.000 0.460 146 I N 1.547 122.060 120.570 -0.095 0.000 2.499 146 I HA 0.337 4.472 4.170 -0.058 0.000 0.288 146 I C -0.841 175.182 176.117 -0.156 0.000 1.048 146 I CA -0.670 60.538 61.300 -0.153 0.000 1.062 146 I CB 2.113 40.090 38.000 -0.039 0.000 1.238 146 I HN 0.258 nan 8.210 nan 0.000 0.426 147 F N 5.901 125.824 119.950 -0.045 0.000 2.389 147 F HA 0.431 4.923 4.527 -0.058 0.000 0.337 147 F C -0.102 175.633 175.800 -0.107 0.000 1.112 147 F CA -0.523 57.374 58.000 -0.171 0.000 1.192 147 F CB 0.657 39.220 39.000 -0.728 0.000 1.185 147 F HN 0.125 nan 8.300 nan 0.000 0.552 148 L N 3.292 124.656 121.223 0.234 0.000 2.313 148 L HA 0.428 4.734 4.340 -0.058 0.000 0.283 148 L C -0.254 176.761 176.870 0.242 0.000 1.013 148 L CA -0.684 54.282 54.840 0.210 0.000 0.816 148 L CB 1.548 43.759 42.059 0.253 0.000 1.236 148 L HN 0.583 nan 8.230 nan 0.000 0.419 149 K N 2.242 122.761 120.400 0.200 0.000 2.267 149 K HA 0.772 5.057 4.320 -0.058 0.000 0.246 149 K C -1.148 175.522 176.600 0.117 0.000 0.954 149 K CA -0.855 55.570 56.287 0.230 0.000 0.824 149 K CB 2.046 34.709 32.500 0.271 0.000 1.167 149 K HN 0.192 nan 8.250 nan 0.000 0.431 150 V N 2.064 122.029 119.914 0.084 0.000 2.498 150 V HA 0.473 4.558 4.120 -0.058 0.000 0.279 150 V C 0.621 176.733 176.094 0.030 0.000 1.048 150 V CA 0.770 63.090 62.300 0.034 0.000 0.967 150 V CB 0.499 32.330 31.823 0.014 0.000 0.988 150 V HN 1.128 nan 8.190 nan 0.000 0.473 151 G N 3.639 112.449 108.800 0.017 0.000 2.927 151 G HA2 0.237 4.163 3.960 -0.058 0.000 0.111 151 G HA3 0.237 4.163 3.960 -0.058 0.000 0.111 151 G C -0.149 174.755 174.900 0.006 0.000 1.198 151 G CA 0.290 45.400 45.100 0.015 0.000 1.382 151 G HN 0.856 nan 8.290 nan 0.000 0.663 152 S N 0.703 116.410 115.700 0.011 0.000 2.562 152 S HA 0.700 5.135 4.470 -0.058 0.000 0.275 152 S C 0.565 175.169 174.600 0.006 0.000 1.281 152 S CA 0.511 58.715 58.200 0.007 0.000 1.045 152 S CB 1.369 64.576 63.200 0.011 0.000 0.962 152 S HN 1.837 nan 8.310 nan 0.000 0.503 153 A N 1.860 124.680 122.820 0.001 0.000 2.547 153 A HA 0.333 4.619 4.320 -0.058 0.000 0.233 153 A C 0.368 177.963 177.584 0.018 0.000 1.067 153 A CA -0.127 51.910 52.037 -0.000 0.000 0.763 153 A CB -0.184 18.816 19.000 -0.001 0.000 1.007 153 A HN 0.836 nan 8.150 nan 0.000 0.506 154 K N 2.651 123.068 120.400 0.027 0.000 2.292 154 K HA 0.452 4.737 4.320 -0.058 0.000 0.270 154 K C -2.265 174.377 176.600 0.070 0.000 1.062 154 K CA -2.073 54.246 56.287 0.055 0.000 0.916 154 K CB 1.123 33.670 32.500 0.078 0.000 1.166 154 K HN 0.294 nan 8.250 nan 0.000 0.458 155 P HA -0.095 nan 4.420 nan 0.000 0.215 155 P C 0.899 178.265 177.300 0.109 0.000 1.153 155 P CA 1.047 64.188 63.100 0.069 0.000 0.853 155 P CB 0.260 31.989 31.700 0.049 0.000 0.788 156 G N -0.688 108.182 108.800 0.118 0.000 2.625 156 G HA2 -0.180 3.745 3.960 -0.058 0.000 0.214 156 G HA3 -0.180 3.745 3.960 -0.058 0.000 0.214 156 G C 1.243 176.338 174.900 0.325 0.000 1.132 156 G CA 0.169 45.370 45.100 0.169 0.000 0.782 156 G HN 0.241 nan 8.290 nan 0.000 0.538 157 L N -0.478 120.907 121.223 0.271 0.000 2.529 157 L HA 0.331 4.637 4.340 -0.058 0.000 0.223 157 L C 2.414 179.435 176.870 0.250 0.000 1.113 157 L CA 0.809 55.839 54.840 0.316 0.000 0.861 157 L CB 0.231 42.423 42.059 0.222 0.000 1.012 157 L HN 0.163 nan 8.230 nan 0.000 0.461 158 Q N -0.032 119.885 119.800 0.196 0.000 2.119 158 Q HA -0.162 4.143 4.340 -0.058 0.000 0.201 158 Q C 1.906 178.004 176.000 0.164 0.000 0.972 158 Q CA 1.532 57.414 55.803 0.132 0.000 0.847 158 Q CB 0.011 28.805 28.738 0.093 0.000 0.903 158 Q HN 0.325 nan 8.270 nan 0.000 0.433 159 K N -0.463 120.094 120.400 0.262 0.000 2.103 159 K HA -0.100 4.186 4.320 -0.058 0.000 0.207 159 K C 2.026 178.811 176.600 0.309 0.000 1.048 159 K CA 1.352 57.821 56.287 0.303 0.000 0.930 159 K CB -0.713 32.036 32.500 0.415 0.000 0.716 159 K HN 0.164 nan 8.250 nan 0.000 0.444 160 V N 1.390 121.446 119.914 0.235 0.000 2.307 160 V HA -0.179 3.906 4.120 -0.058 0.000 0.245 160 V C 2.570 178.579 176.094 -0.141 0.000 1.045 160 V CA 1.245 63.514 62.300 -0.051 0.000 1.024 160 V CB -0.442 31.393 31.823 0.020 0.000 0.651 160 V HN -0.026 nan 8.190 nan 0.000 0.449 161 V N 0.271 120.168 119.914 -0.028 0.000 2.332 161 V HA -0.281 3.805 4.120 -0.058 0.000 0.248 161 V C 2.240 178.277 176.094 -0.095 0.000 1.055 161 V CA 2.252 64.510 62.300 -0.070 0.000 1.038 161 V CB -0.668 31.137 31.823 -0.030 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.802 119.579 120.400 -0.032 0.000 2.264 162 D HA -0.096 4.510 4.640 -0.058 0.000 0.208 162 D C 1.801 178.070 176.300 -0.051 0.000 0.966 162 D CA 0.932 54.918 54.000 -0.023 0.000 0.864 162 D CB 0.102 40.920 40.800 0.030 0.000 0.933 162 D HN 0.360 nan 8.370 nan 0.000 0.499 163 V N 0.363 120.221 119.914 -0.093 0.000 3.649 163 V HA 0.057 4.142 4.120 -0.058 0.000 0.275 163 V C 1.911 177.873 176.094 -0.221 0.000 1.281 163 V CA 0.237 62.462 62.300 -0.124 0.000 1.143 163 V CB -0.110 31.642 31.823 -0.119 0.000 0.892 163 V HN 0.135 nan 8.190 nan 0.000 0.441 164 L N 0.798 121.851 121.223 -0.283 0.000 2.131 164 L HA -0.123 4.183 4.340 -0.058 0.000 0.210 164 L C 2.296 179.036 176.870 -0.217 0.000 1.092 164 L CA 1.939 56.569 54.840 -0.349 0.000 0.759 164 L CB -0.640 41.173 42.059 -0.409 0.000 0.903 164 L HN 0.547 nan 8.230 nan 0.000 0.435 165 D N -0.894 119.417 120.400 -0.150 0.000 2.378 165 D HA -0.143 4.463 4.640 -0.058 0.000 0.222 165 D C 1.719 177.965 176.300 -0.090 0.000 0.980 165 D CA 1.175 55.114 54.000 -0.103 0.000 0.907 165 D CB 0.011 40.767 40.800 -0.074 0.000 0.899 165 D HN 0.387 nan 8.370 nan 0.000 0.527 166 S N 0.400 116.038 115.700 -0.103 0.000 2.556 166 S HA 0.113 4.549 4.470 -0.058 0.000 0.216 166 S C 1.301 175.847 174.600 -0.091 0.000 0.970 166 S CA -0.613 57.538 58.200 -0.081 0.000 0.912 166 S CB -0.733 62.428 63.200 -0.066 0.000 0.790 166 S HN 0.477 nan 8.310 nan 0.000 0.504 167 I N -2.415 118.083 120.570 -0.120 0.000 2.913 167 I HA 0.498 4.634 4.170 -0.058 0.000 0.334 167 I C 0.848 176.909 176.117 -0.094 0.000 1.449 167 I CA -0.700 60.534 61.300 -0.109 0.000 0.867 167 I CB 0.504 38.419 38.000 -0.142 0.000 1.918 167 I HN -0.043 nan 8.210 nan 0.000 0.556 168 K N 1.660 122.014 120.400 -0.078 0.000 2.148 168 K HA -0.002 4.284 4.320 -0.058 0.000 0.204 168 K C 0.639 177.214 176.600 -0.042 0.000 1.050 168 K CA 1.794 58.042 56.287 -0.065 0.000 0.942 168 K CB 0.177 32.645 32.500 -0.053 0.000 0.724 168 K HN 0.685 nan 8.250 nan 0.000 0.446 169 T N -1.468 113.064 114.554 -0.036 0.000 2.942 169 T HA 0.252 4.567 4.350 -0.058 0.000 0.289 169 T C -0.600 174.084 174.700 -0.027 0.000 1.044 169 T CA -1.075 61.010 62.100 -0.026 0.000 1.023 169 T CB 2.003 70.856 68.868 -0.024 0.000 1.123 169 T HN 0.071 nan 8.240 nan 0.000 0.512 170 K N 0.069 120.452 120.400 -0.029 0.000 2.484 170 K HA 0.320 4.606 4.320 -0.058 0.000 0.280 170 K C 1.416 177.991 176.600 -0.042 0.000 1.013 170 K CA 1.273 57.535 56.287 -0.042 0.000 1.029 170 K CB -0.635 31.819 32.500 -0.077 0.000 0.902 170 K HN 1.134 nan 8.250 nan 0.000 0.481 171 G N 2.814 111.593 108.800 -0.035 0.000 2.217 171 G HA2 -0.207 3.718 3.960 -0.058 0.000 0.246 171 G HA3 -0.207 3.718 3.960 -0.058 0.000 0.246 171 G C -0.306 174.577 174.900 -0.028 0.000 0.990 171 G CA -0.055 45.026 45.100 -0.031 0.000 0.627 171 G HN 0.540 nan 8.290 nan 0.000 0.522 172 K N 1.515 121.896 120.400 -0.032 0.000 2.298 172 K HA 0.591 4.877 4.320 -0.058 0.000 0.280 172 K C 0.579 177.154 176.600 -0.042 0.000 1.032 172 K CA 0.596 56.861 56.287 -0.036 0.000 0.958 172 K CB 1.426 33.900 32.500 -0.043 0.000 0.978 172 K HN 0.777 nan 8.250 nan 0.000 0.472 173 S N -0.047 115.628 115.700 -0.042 0.000 2.632 173 S HA 0.887 5.322 4.470 -0.058 0.000 0.289 173 S C -1.045 173.527 174.600 -0.046 0.000 1.115 173 S CA -0.971 57.200 58.200 -0.049 0.000 0.889 173 S CB 2.224 65.401 63.200 -0.037 0.000 1.116 173 S HN 0.590 nan 8.310 nan 0.000 0.486 174 A N 0.859 123.649 122.820 -0.049 0.000 2.515 174 A HA 0.685 4.970 4.320 -0.058 0.000 0.298 174 A C -1.380 176.213 177.584 0.016 0.000 1.059 174 A CA -0.857 51.167 52.037 -0.022 0.000 0.698 174 A CB 0.896 19.877 19.000 -0.033 0.000 1.289 174 A HN 0.793 nan 8.150 nan 0.000 0.404 175 D N 0.510 120.930 120.400 0.034 0.000 2.455 175 D HA 0.297 4.902 4.640 -0.058 0.000 0.241 175 D C -1.140 175.249 176.300 0.148 0.000 1.138 175 D CA 1.337 55.370 54.000 0.054 0.000 0.877 175 D CB 0.547 41.363 40.800 0.026 0.000 1.187 175 D HN 0.329 nan 8.370 nan 0.000 0.451 176 F N 1.988 121.888 119.950 -0.083 0.000 2.971 176 F HA 0.106 4.605 4.527 -0.047 0.000 0.373 176 F C -0.258 175.502 175.800 -0.066 0.000 1.288 176 F CA -0.580 57.369 58.000 -0.085 0.000 1.204 176 F CB 0.525 39.438 39.000 -0.146 0.000 1.852 176 F HN 0.103 nan 8.300 nan 0.000 0.624 177 T N -0.809 113.615 114.554 -0.217 0.000 2.934 177 T HA 0.375 4.691 4.350 -0.058 0.000 0.283 177 T C 0.320 174.896 174.700 -0.207 0.000 1.005 177 T CA -0.433 61.567 62.100 -0.167 0.000 1.041 177 T CB 1.344 70.163 68.868 -0.082 0.000 1.042 177 T HN 0.489 nan 8.240 nan 0.000 0.505 178 N N -1.109 117.528 118.700 -0.105 0.000 2.725 178 N HA -0.183 4.523 4.740 -0.058 0.000 0.249 178 N C -1.053 174.421 175.510 -0.060 0.000 1.103 178 N CA 0.436 53.448 53.050 -0.064 0.000 0.707 178 N CB -1.707 36.742 38.487 -0.063 0.000 1.043 178 N HN 0.643 nan 8.380 nan 0.000 0.553 179 F N 1.492 121.321 119.950 -0.201 0.000 2.411 179 F HA 0.336 4.834 4.527 -0.050 0.000 0.350 179 F C 0.249 176.126 175.800 0.128 0.000 1.114 179 F CA -1.085 56.858 58.000 -0.095 0.000 1.135 179 F CB 0.774 39.701 39.000 -0.122 0.000 1.120 179 F HN -0.016 nan 8.300 nan 0.000 0.495 180 D N 8.596 128.554 120.400 -0.736 0.000 2.412 180 D HA 0.294 4.900 4.640 -0.058 0.000 0.224 180 D C -1.910 174.073 176.300 -0.528 0.000 1.093 180 D CA -2.554 51.208 54.000 -0.397 0.000 0.850 180 D CB 1.604 42.258 40.800 -0.243 0.000 1.046 180 D HN 0.287 nan 8.370 nan 0.000 0.507 181 P HA -0.007 nan 4.420 nan 0.000 0.237 181 P C 1.018 178.336 177.300 0.029 0.000 1.178 181 P CA 0.203 63.299 63.100 -0.006 0.000 0.766 181 P CB 0.398 32.093 31.700 -0.009 0.000 0.876 182 R N -0.022 120.509 120.500 0.051 0.000 2.159 182 R HA -0.036 4.270 4.340 -0.058 0.000 0.237 182 R C 2.307 178.616 176.300 0.016 0.000 1.131 182 R CA 1.358 57.505 56.100 0.079 0.000 0.982 182 R CB -0.989 29.343 30.300 0.053 0.000 0.868 182 R HN 0.227 nan 8.270 nan 0.000 0.453 183 G N 0.117 108.893 108.800 -0.040 0.000 2.956 183 G HA2 -0.040 3.885 3.960 -0.058 0.000 0.207 183 G HA3 -0.040 3.885 3.960 -0.058 0.000 0.207 183 G C 1.026 175.959 174.900 0.054 0.000 1.162 183 G CA -0.002 45.095 45.100 -0.004 0.000 0.796 183 G HN 0.173 nan 8.290 nan 0.000 0.527 184 L N -0.148 121.111 121.223 0.059 0.000 2.693 184 L HA 0.396 4.701 4.340 -0.058 0.000 0.235 184 L C 0.558 177.456 176.870 0.048 0.000 1.127 184 L CA -0.176 54.710 54.840 0.077 0.000 0.914 184 L CB 0.199 42.278 42.059 0.033 0.000 1.193 184 L HN 0.064 nan 8.230 nan 0.000 0.502 185 L N 1.349 122.594 121.223 0.037 0.000 2.375 185 L HA 0.352 4.657 4.340 -0.058 0.000 0.271 185 L C -1.822 175.054 176.870 0.011 0.000 1.107 185 L CA -1.792 53.059 54.840 0.018 0.000 0.806 185 L CB 0.640 42.702 42.059 0.004 0.000 1.146 185 L HN -0.142 nan 8.230 nan 0.000 0.447 186 P HA 0.057 nan 4.420 nan 0.000 0.279 186 P C 0.118 177.406 177.300 -0.020 0.000 1.282 186 P CA -0.448 62.648 63.100 -0.006 0.000 0.788 186 P CB 0.848 32.540 31.700 -0.013 0.000 1.139 187 E N -0.268 119.917 120.200 -0.024 0.000 2.072 187 E HA -0.069 4.247 4.350 -0.058 0.000 0.190 187 E C 0.444 177.017 176.600 -0.045 0.000 0.982 187 E CA 0.596 56.977 56.400 -0.031 0.000 0.803 187 E CB -0.000 29.683 29.700 -0.028 0.000 0.755 187 E HN 0.361 nan 8.360 nan 0.000 0.453 188 S N -0.252 115.412 115.700 -0.060 0.000 2.541 188 S HA 0.280 4.715 4.470 -0.058 0.000 0.283 188 S C 0.363 174.919 174.600 -0.075 0.000 1.196 188 S CA -0.676 57.477 58.200 -0.079 0.000 1.062 188 S CB 1.059 64.185 63.200 -0.123 0.000 1.009 188 S HN 0.301 nan 8.310 nan 0.000 0.502 189 L N 2.995 124.185 121.223 -0.056 0.000 2.872 189 L HA 0.330 4.636 4.340 -0.058 0.000 0.245 189 L C -0.241 176.661 176.870 0.053 0.000 1.211 189 L CA -0.363 54.467 54.840 -0.016 0.000 1.013 189 L CB -0.086 41.962 42.059 -0.018 0.000 1.326 189 L HN 0.535 nan 8.230 nan 0.000 0.525 190 D N 1.190 121.547 120.400 -0.072 0.000 2.443 190 D HA 0.232 4.837 4.640 -0.058 0.000 0.239 190 D C -0.449 175.784 176.300 -0.113 0.000 1.136 190 D CA 0.715 54.622 54.000 -0.154 0.000 0.879 190 D CB 0.701 41.209 40.800 -0.487 0.000 1.195 190 D HN 0.137 nan 8.370 nan 0.000 0.443 191 Y N -1.588 118.659 120.300 -0.087 0.000 2.638 191 Y HA 0.586 5.101 4.550 -0.057 0.000 0.335 191 Y C -1.447 174.430 175.900 -0.037 0.000 1.155 191 Y CA -1.469 56.580 58.100 -0.085 0.000 1.046 191 Y CB 0.938 39.394 38.460 -0.007 0.000 1.303 191 Y HN 0.235 nan 8.280 nan 0.000 0.460 192 W N 0.912 122.462 121.300 0.416 0.000 2.578 192 W HA 0.648 5.273 4.660 -0.059 0.000 0.346 192 W C -0.634 176.129 176.519 0.407 0.000 1.075 192 W CA -0.718 56.815 57.345 0.313 0.000 1.233 192 W CB 2.250 31.864 29.460 0.258 0.000 1.358 192 W HN 0.725 nan 8.180 nan 0.000 0.574 193 T N 2.150 117.055 114.554 0.585 0.000 2.933 193 T HA 0.627 4.942 4.350 -0.058 0.000 0.305 193 T C -1.734 173.231 174.700 0.441 0.000 1.092 193 T CA -0.261 62.107 62.100 0.446 0.000 1.008 193 T CB 1.296 70.380 68.868 0.360 0.000 1.102 193 T HN 0.326 nan 8.240 nan 0.000 0.469 194 Y N 1.921 122.363 120.300 0.238 0.000 2.624 194 Y HA 0.790 5.305 4.550 -0.058 0.000 0.334 194 Y C -3.259 172.777 175.900 0.226 0.000 1.155 194 Y CA -2.648 55.569 58.100 0.194 0.000 1.046 194 Y CB 0.704 39.260 38.460 0.160 0.000 1.316 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.514 nan 4.420 nan 0.000 0.286 195 P C -0.420 176.965 177.300 0.142 0.000 1.269 195 P CA 0.380 63.520 63.100 0.066 0.000 0.787 195 P CB 1.838 33.609 31.700 0.119 0.000 0.920 196 G N 1.568 110.454 108.800 0.145 0.000 2.933 196 G HA2 0.639 4.565 3.960 -0.058 0.000 0.203 196 G HA3 0.639 4.565 3.960 -0.058 0.000 0.203 196 G C -1.029 174.050 174.900 0.299 0.000 1.170 196 G CA -0.326 44.969 45.100 0.326 0.000 0.880 196 G HN 0.650 nan 8.290 nan 0.000 0.573 197 S N -1.313 114.647 115.700 0.434 0.000 2.651 197 S HA 0.711 5.146 4.470 -0.058 0.000 0.279 197 S C -0.530 174.301 174.600 0.386 0.000 1.148 197 S CA -0.754 57.621 58.200 0.293 0.000 0.837 197 S CB 1.100 64.414 63.200 0.190 0.000 1.138 197 S HN 0.666 nan 8.310 nan 0.000 0.478 198 L N 1.566 122.908 121.223 0.198 0.000 2.483 198 L HA 0.252 4.558 4.340 -0.058 0.000 0.276 198 L C 1.720 178.713 176.870 0.206 0.000 1.213 198 L CA 0.123 55.083 54.840 0.200 0.000 0.843 198 L CB 0.331 42.425 42.059 0.058 0.000 1.107 198 L HN 1.083 nan 8.230 nan 0.000 0.487 199 T N -3.690 111.028 114.554 0.274 0.000 3.069 199 T HA 0.102 4.417 4.350 -0.058 0.000 0.252 199 T C 0.527 175.349 174.700 0.202 0.000 1.053 199 T CA 0.119 62.370 62.100 0.253 0.000 0.964 199 T CB -0.163 68.864 68.868 0.265 0.000 1.005 199 T HN 0.728 nan 8.240 nan 0.000 0.532 200 T N -0.714 113.822 114.554 -0.029 0.000 2.924 200 T HA 0.639 4.955 4.350 -0.058 0.000 0.291 200 T C -3.332 170.816 174.700 -0.919 0.000 1.045 200 T CA -2.544 59.222 62.100 -0.557 0.000 1.015 200 T CB 1.511 70.111 68.868 -0.447 0.000 1.103 200 T HN -0.238 nan 8.240 nan 0.000 0.496 201 P HA 0.102 nan 4.420 nan 0.000 0.263 201 P C -1.728 174.981 177.300 -0.985 0.000 1.175 201 P CA -0.780 61.272 63.100 -1.748 0.000 0.761 201 P CB 0.041 30.017 31.700 -2.872 0.000 0.794 202 P HA 0.138 nan 4.420 nan 0.000 0.257 202 P C 0.186 177.234 177.300 -0.421 0.000 1.325 202 P CA 0.107 62.813 63.100 -0.658 0.000 0.850 202 P CB -0.003 31.561 31.700 -0.227 0.000 1.324 203 L N -2.772 118.235 121.223 -0.360 0.000 4.040 203 L HA -0.212 4.094 4.340 -0.058 0.000 0.410 203 L C 0.309 177.148 176.870 -0.052 0.000 1.187 203 L CA 0.077 54.822 54.840 -0.159 0.000 0.956 203 L CB -2.282 39.699 42.059 -0.130 0.000 2.022 203 L HN 0.089 nan 8.230 nan 0.000 0.897 204 L N 0.759 121.944 121.223 -0.064 0.000 2.485 204 L HA 0.017 4.322 4.340 -0.058 0.000 0.275 204 L C 1.248 178.120 176.870 0.003 0.000 1.207 204 L CA 0.461 55.281 54.840 -0.034 0.000 0.855 204 L CB 0.198 42.216 42.059 -0.070 0.000 1.114 204 L HN 0.146 nan 8.230 nan 0.000 0.485 205 E N 2.205 122.413 120.200 0.013 0.000 2.122 205 E HA 0.091 4.407 4.350 -0.058 0.000 0.288 205 E C 0.129 176.739 176.600 0.017 0.000 1.260 205 E CA -0.235 56.191 56.400 0.042 0.000 1.344 205 E CB 0.129 29.860 29.700 0.051 0.000 1.337 205 E HN 0.722 nan 8.360 nan 0.000 0.484 206 C N -1.312 117.988 119.300 -0.001 0.000 3.512 206 C HA 0.416 4.841 4.460 -0.058 0.000 0.276 206 C C 0.363 175.333 174.990 -0.034 0.000 1.592 206 C CA -0.616 58.382 59.018 -0.034 0.000 1.803 206 C CB -0.888 26.800 27.740 -0.087 0.000 2.996 206 C HN 0.137 nan 8.230 nan 0.000 0.590 207 V N 2.043 121.929 119.914 -0.047 0.000 2.495 207 V HA 0.471 4.556 4.120 -0.058 0.000 0.298 207 V C 0.054 176.028 176.094 -0.199 0.000 1.031 207 V CA 0.311 62.497 62.300 -0.190 0.000 0.871 207 V CB 1.846 33.428 31.823 -0.401 0.000 0.988 207 V HN 0.430 nan 8.190 nan 0.000 0.432 208 T N 4.565 118.970 114.554 -0.248 0.000 2.727 208 T HA 0.288 4.603 4.350 -0.058 0.000 0.298 208 T C -0.500 173.972 174.700 -0.380 0.000 0.942 208 T CA -0.024 61.934 62.100 -0.238 0.000 0.997 208 T CB 0.049 68.797 68.868 -0.200 0.000 0.917 208 T HN 0.555 nan 8.240 nan 0.000 0.487 209 W N 3.538 124.624 121.300 -0.358 0.000 2.272 209 W HA 0.536 5.159 4.660 -0.062 0.000 0.318 209 W C 0.017 176.406 176.519 -0.217 0.000 1.255 209 W CA -0.762 56.377 57.345 -0.342 0.000 1.200 209 W CB 0.500 29.594 29.460 -0.610 0.000 1.170 209 W HN 0.468 nan 8.180 nan 0.000 0.549 210 I N 4.664 125.279 120.570 0.073 0.000 2.466 210 I HA 0.197 4.332 4.170 -0.058 0.000 0.279 210 I C -0.772 175.424 176.117 0.132 0.000 1.033 210 I CA -0.781 60.535 61.300 0.025 0.000 1.123 210 I CB 0.756 38.600 38.000 -0.260 0.000 1.237 210 I HN -0.071 nan 8.210 nan 0.000 0.460 211 V N 6.867 126.932 119.914 0.252 0.000 2.370 211 V HA 0.378 4.464 4.120 -0.058 0.000 0.283 211 V C 0.362 176.613 176.094 0.263 0.000 1.023 211 V CA -0.618 61.791 62.300 0.182 0.000 0.857 211 V CB 1.609 33.519 31.823 0.145 0.000 0.985 211 V HN 0.485 nan 8.190 nan 0.000 0.443 212 L N 4.440 125.714 121.223 0.085 0.000 2.380 212 L HA 0.305 4.610 4.340 -0.058 0.000 0.273 212 L C 1.649 178.576 176.870 0.095 0.000 1.138 212 L CA -0.103 54.771 54.840 0.057 0.000 0.832 212 L CB 0.656 42.711 42.059 -0.007 0.000 1.124 212 L HN 0.723 nan 8.230 nan 0.000 0.454 213 K N 2.424 122.735 120.400 -0.149 0.000 2.155 213 K HA -0.074 4.211 4.320 -0.058 0.000 0.203 213 K C 0.665 177.268 176.600 0.005 0.000 1.052 213 K CA 0.897 57.048 56.287 -0.226 0.000 0.948 213 K CB 0.280 32.273 32.500 -0.845 0.000 0.728 213 K HN 0.632 nan 8.250 nan 0.000 0.448 214 E N 1.950 122.116 120.200 -0.057 0.000 2.167 214 E HA 0.192 4.508 4.350 -0.058 0.000 0.284 214 E C -2.440 174.178 176.600 0.029 0.000 1.016 214 E CA -2.786 53.602 56.400 -0.020 0.000 0.817 214 E CB 1.154 30.814 29.700 -0.067 0.000 1.080 214 E HN 0.081 nan 8.360 nan 0.000 0.397 215 P HA 0.152 nan 4.420 nan 0.000 0.274 215 P C -0.500 176.821 177.300 0.036 0.000 1.246 215 P CA -0.197 62.911 63.100 0.013 0.000 0.795 215 P CB 0.494 32.155 31.700 -0.065 0.000 1.006 216 I N -2.137 118.466 120.570 0.054 0.000 2.577 216 I HA 0.649 4.784 4.170 -0.058 0.000 0.305 216 I C -0.142 176.020 176.117 0.076 0.000 0.986 216 I CA -0.857 60.481 61.300 0.064 0.000 1.189 216 I CB 1.890 39.937 38.000 0.079 0.000 1.355 216 I HN 0.227 nan 8.210 nan 0.000 0.476 217 S N 4.655 120.393 115.700 0.064 0.000 2.475 217 S HA 0.790 5.225 4.470 -0.058 0.000 0.298 217 S C -0.330 174.296 174.600 0.044 0.000 1.119 217 S CA -0.534 57.702 58.200 0.060 0.000 1.085 217 S CB 1.577 64.806 63.200 0.049 0.000 1.028 217 S HN 0.950 nan 8.310 nan 0.000 0.489 218 V N 0.359 120.289 119.914 0.026 0.000 3.046 218 V HA 0.916 5.001 4.120 -0.058 0.000 0.316 218 V C 0.119 176.188 176.094 -0.042 0.000 1.104 218 V CA -0.705 61.584 62.300 -0.018 0.000 1.006 218 V CB 1.272 33.055 31.823 -0.067 0.000 1.058 218 V HN 1.173 nan 8.190 nan 0.000 0.440 219 S N 0.586 116.246 115.700 -0.066 0.000 2.652 219 S HA 0.324 4.759 4.470 -0.058 0.000 0.270 219 S C 1.348 175.892 174.600 -0.094 0.000 1.243 219 S CA 0.344 58.507 58.200 -0.061 0.000 0.999 219 S CB 1.232 64.402 63.200 -0.050 0.000 0.973 219 S HN 1.450 nan 8.310 nan 0.000 0.544 220 S N 0.625 116.285 115.700 -0.068 0.000 2.383 220 S HA -0.174 4.262 4.470 -0.058 0.000 0.229 220 S C 1.559 176.097 174.600 -0.103 0.000 1.030 220 S CA 1.836 59.992 58.200 -0.074 0.000 1.002 220 S CB -0.817 62.358 63.200 -0.042 0.000 0.829 220 S HN 0.794 nan 8.310 nan 0.000 0.467 221 E N 0.958 121.103 120.200 -0.092 0.000 2.110 221 E HA -0.102 4.213 4.350 -0.058 0.000 0.193 221 E C 2.383 178.891 176.600 -0.154 0.000 0.988 221 E CA 1.279 57.620 56.400 -0.098 0.000 0.804 221 E CB -0.204 29.454 29.700 -0.070 0.000 0.745 221 E HN 0.640 nan 8.360 nan 0.000 0.458 222 Q N -0.299 119.387 119.800 -0.190 0.000 2.046 222 Q HA -0.084 4.221 4.340 -0.058 0.000 0.200 222 Q C 2.247 177.923 176.000 -0.540 0.000 0.975 222 Q CA 1.318 56.946 55.803 -0.292 0.000 0.836 222 Q CB -0.111 28.473 28.738 -0.258 0.000 0.896 222 Q HN 0.205 nan 8.270 nan 0.000 0.428 223 V N 0.694 120.280 119.914 -0.545 0.000 3.041 223 V HA -0.111 3.974 4.120 -0.058 0.000 0.260 223 V C 1.780 177.620 176.094 -0.423 0.000 1.105 223 V CA 0.780 62.617 62.300 -0.772 0.000 1.125 223 V CB -0.150 31.377 31.823 -0.494 0.000 0.730 223 V HN 0.297 nan 8.190 nan 0.000 0.479 224 L N -0.299 120.780 121.223 -0.241 0.000 2.131 224 L HA -0.173 4.133 4.340 -0.058 0.000 0.210 224 L C 2.502 179.304 176.870 -0.115 0.000 1.092 224 L CA 1.767 56.533 54.840 -0.124 0.000 0.759 224 L CB -0.509 41.501 42.059 -0.081 0.000 0.903 224 L HN 0.232 nan 8.230 nan 0.000 0.435 225 K N -0.880 119.423 120.400 -0.161 0.000 2.148 225 K HA -0.098 4.187 4.320 -0.058 0.000 0.204 225 K C 1.984 178.548 176.600 -0.061 0.000 1.050 225 K CA 0.960 57.183 56.287 -0.106 0.000 0.942 225 K CB -0.066 32.368 32.500 -0.111 0.000 0.724 225 K HN 0.042 nan 8.250 nan 0.000 0.446 226 F N 1.341 121.028 119.950 -0.439 0.000 2.161 226 F HA -0.137 4.363 4.527 -0.046 0.000 0.300 226 F C 1.764 177.322 175.800 -0.404 0.000 1.089 226 F CA 1.241 58.808 58.000 -0.721 0.000 1.282 226 F CB -0.604 37.535 39.000 -1.434 0.000 1.010 226 F HN -0.045 nan 8.300 nan 0.000 0.485 227 R N 0.146 120.655 120.500 0.014 0.000 2.339 227 R HA -0.059 4.247 4.340 -0.058 0.000 0.199 227 R C 1.406 177.772 176.300 0.111 0.000 1.018 227 R CA 0.412 56.633 56.100 0.201 0.000 1.036 227 R CB -0.204 30.200 30.300 0.172 0.000 0.899 227 R HN 0.257 nan 8.270 nan 0.000 0.473 228 K N 0.073 120.496 120.400 0.037 0.000 2.374 228 K HA 0.146 4.431 4.320 -0.058 0.000 0.196 228 K C 0.237 176.837 176.600 0.001 0.000 1.023 228 K CA -0.030 56.263 56.287 0.011 0.000 1.103 228 K CB 0.421 32.908 32.500 -0.021 0.000 0.848 228 K HN 0.039 nan 8.250 nan 0.000 0.528 229 L N 1.097 122.332 121.223 0.020 0.000 2.476 229 L HA 0.064 4.370 4.340 -0.058 0.000 0.255 229 L C 0.110 176.961 176.870 -0.032 0.000 1.218 229 L CA 0.005 54.848 54.840 0.004 0.000 0.819 229 L CB 0.366 42.472 42.059 0.078 0.000 1.119 229 L HN 0.151 nan 8.230 nan 0.000 0.485 230 N N -0.535 118.135 118.700 -0.051 0.000 2.269 230 N HA 0.267 4.972 4.740 -0.058 0.000 0.304 230 N C -0.125 175.349 175.510 -0.060 0.000 1.072 230 N CA -0.675 52.338 53.050 -0.062 0.000 0.802 230 N CB 1.687 40.167 38.487 -0.011 0.000 1.348 230 N HN 0.358 nan 8.380 nan 0.000 0.484 231 F N 0.457 120.405 119.950 -0.004 0.000 2.367 231 F HA -0.023 4.446 4.527 -0.096 0.000 0.298 231 F C 1.577 177.305 175.800 -0.119 0.000 1.094 231 F CA 0.234 58.188 58.000 -0.076 0.000 1.409 231 F CB -0.204 38.752 39.000 -0.073 0.000 1.064 231 F HN 0.478 nan 8.300 nan 0.000 0.528 232 N N 0.594 119.360 118.700 0.110 0.000 2.445 232 N HA 0.233 4.939 4.740 -0.058 0.000 0.264 232 N C 0.462 175.965 175.510 -0.012 0.000 1.227 232 N CA 0.074 53.137 53.050 0.023 0.000 0.963 232 N CB 0.840 39.345 38.487 0.030 0.000 1.188 232 N HN 0.069 nan 8.380 nan 0.000 0.491 233 G N -0.658 108.121 108.800 -0.035 0.000 2.537 233 G HA2 0.095 4.021 3.960 -0.058 0.000 0.273 233 G HA3 0.095 4.021 3.960 -0.058 0.000 0.273 233 G C -0.318 174.568 174.900 -0.024 0.000 1.189 233 G CA -0.527 44.551 45.100 -0.036 0.000 0.881 233 G HN 0.732 nan 8.290 nan 0.000 0.535 234 E N -0.582 119.604 120.200 -0.024 0.000 2.452 234 E HA 0.296 4.611 4.350 -0.058 0.000 0.261 234 E C 1.398 177.988 176.600 -0.017 0.000 0.987 234 E CA 1.158 57.546 56.400 -0.019 0.000 0.926 234 E CB 0.105 29.793 29.700 -0.020 0.000 0.934 234 E HN 0.991 nan 8.360 nan 0.000 0.452 235 G N 3.465 112.258 108.800 -0.013 0.000 2.199 235 G HA2 -0.290 3.636 3.960 -0.058 0.000 0.254 235 G HA3 -0.290 3.636 3.960 -0.058 0.000 0.254 235 G C 0.125 175.019 174.900 -0.010 0.000 0.982 235 G CA 0.418 45.511 45.100 -0.011 0.000 0.632 235 G HN 0.575 nan 8.290 nan 0.000 0.529 236 E N 0.802 120.996 120.200 -0.010 0.000 2.232 236 E HA 0.533 4.848 4.350 -0.058 0.000 0.265 236 E C -2.263 174.338 176.600 0.002 0.000 1.001 236 E CA -2.065 54.331 56.400 -0.008 0.000 0.870 236 E CB 1.153 30.844 29.700 -0.014 0.000 1.175 236 E HN 0.093 nan 8.360 nan 0.000 0.407 237 P HA -0.058 nan 4.420 nan 0.000 0.265 237 P C -0.958 176.359 177.300 0.028 0.000 1.193 237 P CA 0.287 63.397 63.100 0.016 0.000 0.765 237 P CB 0.348 32.058 31.700 0.017 0.000 0.823 238 E N 2.847 123.066 120.200 0.031 0.000 2.217 238 E HA 0.069 4.384 4.350 -0.058 0.000 0.279 238 E C -0.630 176.008 176.600 0.063 0.000 1.068 238 E CA -0.320 56.104 56.400 0.039 0.000 0.882 238 E CB 0.222 29.939 29.700 0.028 0.000 1.039 238 E HN 0.376 nan 8.360 nan 0.000 0.418 239 E N 5.197 125.451 120.200 0.091 0.000 2.216 239 E HA 0.277 4.592 4.350 -0.058 0.000 0.260 239 E C -0.580 176.099 176.600 0.133 0.000 0.880 239 E CA -0.612 55.879 56.400 0.151 0.000 0.765 239 E CB 1.348 31.181 29.700 0.221 0.000 1.174 239 E HN 0.432 nan 8.360 nan 0.000 0.417 240 L N 3.006 124.278 121.223 0.083 0.000 2.453 240 L HA 0.190 4.495 4.340 -0.058 0.000 0.272 240 L C 0.526 177.260 176.870 -0.228 0.000 1.182 240 L CA -0.130 54.703 54.840 -0.012 0.000 0.858 240 L CB 0.464 42.549 42.059 0.044 0.000 1.120 240 L HN 0.584 nan 8.230 nan 0.000 0.474 241 M N 6.070 125.408 119.600 -0.436 0.000 2.383 241 M HA 0.367 4.812 4.480 -0.058 0.000 0.337 241 M C -0.869 175.235 176.300 -0.325 0.000 1.422 241 M CA -0.339 54.337 55.300 -1.041 0.000 1.333 241 M CB -0.054 32.144 32.600 -0.669 0.000 1.488 241 M HN 0.455 nan 8.290 nan 0.000 0.454 242 V N 1.115 120.865 119.914 -0.273 0.000 3.114 242 V HA 0.563 4.648 4.120 -0.058 0.000 0.308 242 V C -0.438 175.638 176.094 -0.029 0.000 1.168 242 V CA -0.950 61.335 62.300 -0.025 0.000 1.015 242 V CB 1.940 33.868 31.823 0.175 0.000 1.050 242 V HN 0.765 nan 8.190 nan 0.000 0.433 243 D N 2.129 122.529 120.400 -0.000 0.000 2.699 243 D HA -0.149 4.457 4.640 -0.058 0.000 0.239 243 D C 0.211 176.285 176.300 -0.376 0.000 1.136 243 D CA 1.386 55.389 54.000 0.006 0.000 0.668 243 D CB -0.888 39.914 40.800 0.003 0.000 1.060 243 D HN 1.070 nan 8.370 nan 0.000 0.429 244 N N 0.445 118.862 118.700 -0.471 0.000 3.052 244 N HA 0.087 4.793 4.740 -0.058 0.000 0.302 244 N C -0.074 175.105 175.510 -0.550 0.000 1.332 244 N CA -0.560 51.810 53.050 -1.134 0.000 1.129 244 N CB -0.435 37.607 38.487 -0.742 0.000 1.436 244 N HN 0.425 nan 8.380 nan 0.000 0.536 245 W N -0.575 120.553 121.300 -0.287 0.000 2.761 245 W HA 0.562 5.187 4.660 -0.059 0.000 0.340 245 W C -0.454 176.181 176.519 0.193 0.000 1.072 245 W CA -1.080 56.300 57.345 0.058 0.000 1.215 245 W CB 0.765 30.255 29.460 0.050 0.000 1.420 245 W HN -0.111 nan 8.180 nan 0.000 0.519 246 R N 2.413 123.169 120.500 0.428 0.000 2.486 246 R HA 0.465 4.770 4.340 -0.058 0.000 0.286 246 R C -2.247 174.224 176.300 0.285 0.000 0.999 246 R CA -1.530 54.700 56.100 0.217 0.000 0.993 246 R CB 1.228 31.648 30.300 0.201 0.000 1.084 246 R HN 0.066 nan 8.270 nan 0.000 0.487 247 P HA -0.001 nan 4.420 nan 0.000 0.269 247 P C -1.134 176.208 177.300 0.070 0.000 1.215 247 P CA 0.095 63.290 63.100 0.158 0.000 0.780 247 P CB 0.725 32.447 31.700 0.037 0.000 0.898 248 A N 3.020 125.869 122.820 0.048 0.000 2.540 248 A HA 0.113 4.399 4.320 -0.058 0.000 0.239 248 A C 0.287 177.849 177.584 -0.037 0.000 1.061 248 A CA 0.275 52.292 52.037 -0.034 0.000 0.758 248 A CB -0.305 18.667 19.000 -0.046 0.000 0.991 248 A HN 0.404 nan 8.150 nan 0.000 0.502 249 Q N 1.085 120.852 119.800 -0.055 0.000 2.248 249 Q HA 0.487 4.793 4.340 -0.058 0.000 0.263 249 Q C -2.484 173.489 176.000 -0.045 0.000 1.007 249 Q CA -2.068 53.712 55.803 -0.038 0.000 0.877 249 Q CB 0.433 29.161 28.738 -0.016 0.000 1.315 249 Q HN 0.499 nan 8.270 nan 0.000 0.454 250 P HA 0.009 nan 4.420 nan 0.000 0.268 250 P C 0.482 177.763 177.300 -0.032 0.000 1.204 250 P CA -0.218 62.862 63.100 -0.034 0.000 0.768 250 P CB 0.545 32.231 31.700 -0.023 0.000 0.842 251 L N 3.150 124.344 121.223 -0.047 0.000 2.217 251 L HA -0.062 4.244 4.340 -0.058 0.000 0.211 251 L C 1.188 178.054 176.870 -0.007 0.000 1.107 251 L CA 1.466 56.276 54.840 -0.049 0.000 0.783 251 L CB -0.887 41.126 42.059 -0.078 0.000 0.919 251 L HN 0.445 nan 8.230 nan 0.000 0.442 252 K N -0.535 119.862 120.400 -0.006 0.000 1.867 252 K HA -0.316 3.969 4.320 -0.058 0.000 0.140 252 K C 0.226 176.835 176.600 0.015 0.000 1.408 252 K CA 1.919 58.211 56.287 0.007 0.000 0.461 252 K CB -1.337 31.174 32.500 0.018 0.000 0.594 252 K HN 0.443 nan 8.250 nan 0.000 0.888 253 N N 2.855 121.572 118.700 0.028 0.000 3.052 253 N HA 0.107 4.812 4.740 -0.058 0.000 0.302 253 N C -0.509 175.028 175.510 0.046 0.000 1.332 253 N CA 0.168 53.236 53.050 0.031 0.000 1.129 253 N CB 0.286 38.791 38.487 0.030 0.000 1.436 253 N HN 0.202 nan 8.380 nan 0.000 0.536 254 R N 0.356 120.885 120.500 0.049 0.000 2.803 254 R HA 0.334 4.640 4.340 -0.058 0.000 0.276 254 R C -0.669 175.666 176.300 0.057 0.000 0.978 254 R CA -0.645 55.501 56.100 0.076 0.000 0.939 254 R CB 2.196 32.569 30.300 0.120 0.000 1.179 254 R HN 0.196 nan 8.270 nan 0.000 0.472 255 Q N 2.296 122.145 119.800 0.082 0.000 2.331 255 Q HA 0.405 4.710 4.340 -0.058 0.000 0.267 255 Q C -1.025 175.043 176.000 0.112 0.000 1.006 255 Q CA -0.580 55.266 55.803 0.070 0.000 0.818 255 Q CB 1.430 30.206 28.738 0.063 0.000 1.276 255 Q HN 0.522 nan 8.270 nan 0.000 0.450 256 I N 3.695 124.314 120.570 0.081 0.000 2.395 256 I HA 0.256 4.391 4.170 -0.058 0.000 0.289 256 I C -0.161 176.052 176.117 0.160 0.000 1.023 256 I CA -0.243 61.140 61.300 0.139 0.000 1.350 256 I CB 1.033 39.051 38.000 0.029 0.000 1.409 256 I HN 0.424 nan 8.210 nan 0.000 0.507 257 K N 4.700 125.229 120.400 0.214 0.000 2.156 257 K HA 0.795 5.080 4.320 -0.058 0.000 0.254 257 K C -0.758 175.950 176.600 0.180 0.000 0.950 257 K CA -0.610 55.766 56.287 0.149 0.000 0.849 257 K CB 2.153 34.715 32.500 0.103 0.000 1.100 257 K HN 0.687 nan 8.250 nan 0.000 0.434 258 A N 0.559 123.401 122.820 0.036 0.000 2.350 258 A HA 0.328 4.613 4.320 -0.058 0.000 0.324 258 A C 0.466 177.885 177.584 -0.275 0.000 1.118 258 A CA -0.654 51.253 52.037 -0.217 0.000 0.783 258 A CB 1.151 19.833 19.000 -0.530 0.000 1.236 258 A HN 0.761 nan 8.150 nan 0.000 0.457 259 S N 0.489 115.922 115.700 -0.445 0.000 2.593 259 S HA 0.337 4.772 4.470 -0.058 0.000 0.217 259 S C 0.035 174.661 174.600 0.043 0.000 0.966 259 S CA 0.175 58.177 58.200 -0.331 0.000 0.914 259 S CB -0.884 61.775 63.200 -0.903 0.000 0.776 259 S HN 1.191 nan 8.310 nan 0.000 0.523 260 F N -0.558 119.337 119.950 -0.091 0.000 2.599 260 F HA 0.770 5.263 4.527 -0.058 0.000 0.311 260 F C -0.613 174.917 175.800 -0.450 0.000 1.076 260 F CA -1.489 56.367 58.000 -0.240 0.000 0.937 260 F CB 1.201 40.035 39.000 -0.278 0.000 1.282 260 F HN -0.102 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.046 120.400 -0.590 0.000 2.780 261 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 261 K CA 0.000 55.898 56.287 -0.649 0.000 0.838 261 K CB 0.000 32.004 32.500 -0.826 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543